#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708605.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_7708605 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 'C188 H200 Ir2 N16 O8, 2(Cl), 2(C H2 Cl2), C4 H10 O' _chemical_formula_sum 'C194 H214 Cl6 Ir2 N16 O9' _chemical_formula_weight 3510.90 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 27.5551(9) _cell_length_b 21.0953(7) _cell_length_c 33.6113(9) _cell_measurement_reflns_used 9980 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 25.96 _cell_measurement_theta_min 2.28 _cell_volume 19537.7(10) _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'PHOTON III area detector' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'mixed mode' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0528 _diffrn_reflns_av_unetI/netI 0.0716 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 94035 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.048 _diffrn_reflns_theta_max 25.048 _diffrn_reflns_theta_min 1.765 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5624 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0837 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.7545. The \l/2 correction factor is Not present.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.194 _exptl_crystal_description plate _exptl_crystal_F_000 7272 _exptl_crystal_preparation Luminescent _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH2Cl2, EtOEt' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.399 _refine_diff_density_min -1.502 _refine_diff_density_rms 0.105 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.309(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2026 _refine_ls_number_reflns 34200 _refine_ls_number_restraints 65 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0724 _refine_ls_R_factor_gt 0.0504 _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^)+(0.0633P)^2^+35.5769P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1174 _refine_ls_wR_factor_ref 0.1298 _reflns_Friedel_coverage 0.963 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 27481 _reflns_number_total 34200 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v872b _cod_database_code 7708605 _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 0.971 _shelx_estimated_absorpt_t_min 0.734 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.691(7) 0.309(7) 2. 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 3. Restrained distances C16-C2AA 2.6 with sigma of 0.02 C12-C8B 2.55 with sigma of 0.02 C1AA-C12 2.55 with sigma of 0.02 C05A-C05X 1.54 with sigma of 0.02 C5AA-C05N \\sim C11-C05N \\sim C3A-C05N \\sim C3B-C05N \\sim C05N-C3AA \\sim C9-C05N with sigma of 0.02 C8B-C064 \\sim C5-C064 \\sim C1AA-C064 with sigma of 0.02 C043-C0 \\sim C043-C16 \\sim C043-C13 \\sim C043-C4AA \\sim C043-C14 \\sim C043-C2AA with sigma of 0.02 C12B-C05Q \\sim C12A-C05Q \\sim C05Q-C17 \\sim C05Q-C6 \\sim C05Q-C7 \\sim C05Q-C18 with sigma of 0.02 C1AA-C064 \\sim C0AA-C064 \\sim C064-C12 \\sim C064-C5 \\sim C8B-C064 \\sim C8A-C064 with sigma of 0.02 C06H-C06F \\sim C06I-C06C with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uanis(C9) = Uanis(C3AA) = Uanis(C3B) = Uanis(C3A) = Uanis(C5AA) = Uanis(C11) Uanis(C13) = Uanis(C4AA) = Uanis(C14) = Uanis(C2AA) = Uanis(C0) = Uanis(C16) Uanis(C12A) = Uanis(C12B) = Uanis(C18) = Uanis(C7) = Uanis(C6) = Uanis(C17) Uanis(C1AA) = Uanis(C0AA) = Uanis(C12) = Uanis(C5) = Uanis(C8B) = Uanis(C8A) Uanis(C06I) = Uanis(C06C) Uanis(C05Y) = Uanis(C04T) = Uanis(C06G) Uanis(C04E) = Uanis(C04F) = Uanis(C02W) Uanis(C05Q) = Uanis(C12B) = Uanis(C12A) = Uanis(C17) = Uanis(C6) = Uanis(C7) = Uanis(C18) Uanis(C064) = Uanis(C5) = Uanis(C12) = Uanis(C0AA) = Uanis(C1AA) = Uanis(C8A) = Uanis(C8B) 5. Others Fixed Sof: C0(0.66) H0A(0.66) H0B(0.66) H0C(0.66) C3AA(0.5) H3AB(0.5) H3AC(0.5) H3AD(0.5) C4AA(0.34) H4AB(0.34) H4AC(0.34) H4AD(0.34) C5AA(0.5) H5AB(0.5) H5AC(0.5) H5AD(0.5) C2AA(0.34) H2AB(0.34) H2AC(0.34) H2AD(0.34) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C12B(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) H3BC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C3A(0.5) H3AE(0.5) H3AF(0.5) H3AG(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C1AA(0.5) H1AB(0.5) H1AC(0.5) H1AD(0.5) C13(0.66) H13A(0.66) H13B(0.66) H13C(0.66) C14(0.66) H14A(0.66) H14B(0.66) H14C(0.66) C16(0.34) H16A(0.34) H16B(0.34) H16C(0.34) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C0AA(0.5) H0AB(0.5) H0AC(0.5) H0AD(0.5) C8A(0.5) H8AB(0.5) H8AC(0.5) H8AD(0.5) C12(0.5) H12G(0.5) H12H(0.5) H12I(0.5) Fixed X: Ir1(0.21197) Fixed Y: Ir1(0.29994) Fixed Z: Ir1(0.55842) 6.a Secondary CH2 refined with riding coordinates: C013(H01A,H01B), C016(H01C,H01D), C017(H01E,H01F), C01B(H01G,H01H), C01X(H01R, H01S), C029(H02A,H02B), C02R(H02G,H02H), C035(H03A,H03B), C038(H03C,H03D), C03D(H03F,H03G), C03K(H03I,H03K), C03R(H03L,H03O), C03T(H03P,H03Q), C041(H04A, H04B), C04J(H04M,H04N), C04K(H04O,H04P), C04N(H04T,H04U), C04Q(H04X,H04Y), C04U(H0AA,HB), C050(H05A,H05B), C05G(H05N,H05O), C05M(H05T,H05U), C05T(H05,HC), C05V(H9AA,HD), C05X(H6AA,HE), C069(H06U,H06V), C06H(H06Q,H06R), C06I(H06S, H06T) 6.b Me refined with riding coordinates: C5(H5A,H5B,H5C), C1AA(H1AB,H1AC,H1AD), C12A(H12D,H12E,H12F), C0AA(H0AB,H0AC, H0AD) 6.c Aromatic/amide H refined with riding coordinates: C012(H012), C01C(H01I), C01D(H01J), C01F(H01K), C01I(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01U(H01U), C023(H023), C024(H024), C028(H028), C02A(H02C), C02C(H02D), C02D(H02E), C02F(H02F), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02S(H02S), C02Z(H02Z), C030(H030), C031(H031), C033(H033), C036(H036), C03A(H03E), C03G(H03H), C03J(H03J), C03M(H03M), C03N(H03N), C03S(H03S), C03U(H03U), C03W(H03W), C03X(H03X), C03Y(H03Y), C044(H044), C046(H046), C047(H047), C048(H048), C049(H049), C04B(H04C), C04D(H04D), C04H(H04K), C04I(H04L), C04O(H04V), C04P(H04W), C04R(H04Z), C04W(H1AA), C04X(H2AA), C04Y(H3AA), C04Z(H4AA), C052(H052), C054(H054), C055(H055), C056(H056), C057(H057), C05D(H05L), C05E(H05M), C05K(H05S), C05P(H05Y), C05S(H05Z), C05W(H5AA), C05Z(H8AA), C06B(H06G) 6.d Idealised Me refined as rotating group: C02T(H02I,H02J,H02K), C02V(H02Q,H02R,H02T), C02W(H02U,H02V,H02W), C04E(H04E, H04F,H04G), C04F(H04H,H04I,H04J), C04L(H04Q,H04R,H04S), C04T(H04,H,HA), C059(H05C,H05D,H05E), C05A(H05F,H05G,H05H), C05C(H05I,H05J,H05K), C05H(H05P, H05Q,H05R), C05O(H05V,H05W,H05X), C0(H0A,H0B,H0C), C05Y(H7AA,HF,HG), C061(H06A, H06B,H06C), C3AA(H3AB,H3AC,H3AD), C063(H06D,H06E,H06F), C4AA(H4AB,H4AC,H4AD), C5AA(H5AB,H5AC,H5AD), C06C(H06K,H06L,H06M), C06F(H06N,H06O,H06P), C06G(H06H, H06I,H06J), C2AA(H2AB,H2AC,H2AD), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12B(H12A, H12B,H12C), C3B(H3BA,H3BB,H3BC), C8B(H8BA,H8BB,H8BC), C9(H9A,H9B,H9C), C3A(H3AE,H3AF,H3AG), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B, H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C8A(H8AB, H8AC,H8AD), C12(H12G,H12H,H12I) ; _shelx_res_file ; v872b.res created by SHELXL-2014/7 TITL v872b_a.res in Pna2(1) REM Old TITL v872b in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.108, Rweak 0.012, Alpha 0.009, Orientation as input REM Flack x = 0.318 ( 0.003 ) from Parsons' quotients REM Formula found by SHELXT: C180 N28 O22 Cl8 Ir2 CELL 0.71073 27.5551 21.0953 33.6113 90 90 90 ZERR 4 0.0009 0.0007 0.0009 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H Cl Ir N O UNIT 776 856 24 8 64 36 DFIX 2.6 C16 C2AA DFIX 2.55 C12 C8B DFIX 2.55 C1AA C12 DFIX 1.54 C05A C05X SADI C5AA C05N C11 C05N C3A C05N C3B C05N C05N C3AA C9 C05N SADI C8B C064 C5 C064 C1AA C064 SADI C043 C0 C043 C16 C043 C13 C043 C4AA C043 C14 C043 C2AA SADI C12B C05Q C12A C05Q C05Q C17 C05Q C6 C05Q C7 C05Q C18 SADI C1AA C064 C0AA C064 C064 C12 C064 C5 C8B C064 C8A C064 SADI C06H C06F C06I C06C EADP C9 C3AA C3B C3A C5AA C11 EADP C13 C4AA C14 C2AA C0 C16 EADP C12A C12B C18 C7 C6 C17 EADP C1AA C0AA C12 C5 C8B C8A EADP C06I C06C EADP C05Y C04T C06G EADP C04E C04F C02W EADP C05Q C12B C12A C17 C6 C7 C18 EADP C064 C5 C12 C0AA C1AA C8A C8B L.S. 5 PLAN 10 SIZE 0.22 0.1 0.02 TEMP -173.15 CONF list 4 MORE -1 ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -2 50.1 OMIT 2 0 1 OMIT 1 1 2 OMIT 1 1 1 OMIT 1 2 -2 OMIT 3 1 -3 OMIT 1 1 -4 OMIT 2 0 -4 OMIT 2 0 4 OMIT 2 0 2 REM REM REM WGHT 0.063300 35.576900 BASF 0.30897 FVAR 0.10531 IR1 4 10.211970 10.299940 10.558420 11.00000 0.02176 0.02080 = 0.02255 0.00105 -0.00193 -0.00020 IR2 4 0.183820 0.706184 0.435075 11.00000 0.01748 0.01974 = 0.02482 0.00070 -0.00041 -0.00170 CL04 3 -0.018759 0.264610 0.640776 11.00000 0.04989 0.06417 = 0.05741 -0.00344 -0.00160 -0.00858 CL06 3 0.096008 0.176703 0.616934 11.00000 0.05296 0.07128 = 0.07225 0.01490 -0.00692 -0.00331 CL07 3 0.423446 0.711746 0.367402 11.00000 0.05725 0.06722 = 0.07092 -0.01243 -0.01065 -0.00560 CL08 3 0.103040 0.090528 0.683427 11.00000 0.08289 0.07914 = 0.07236 0.01499 -0.01559 -0.01519 CL09 3 0.312332 0.817715 0.368906 11.00000 0.07838 0.09141 = 0.06960 0.00840 -0.00992 -0.00510 CL0A 3 0.374759 0.876201 0.310388 11.00000 0.09651 0.09654 = 0.08354 0.02013 -0.00273 -0.01806 O00C 6 0.412638 0.682196 0.506762 11.00000 0.02546 0.03863 = 0.01751 -0.00046 0.00019 -0.00276 N4 5 0.227603 0.202365 0.546660 11.00000 0.01109 0.03410 = 0.02408 0.00739 -0.00274 -0.00669 O00E 6 -0.092287 0.435011 0.465128 11.00000 0.01646 0.03871 = 0.03245 -0.01079 -0.00359 -0.00435 O00F 6 -0.019769 0.320833 0.495357 11.00000 0.02293 0.02075 = 0.02898 -0.00230 -0.00128 -0.00021 N5 5 0.111870 0.689052 0.432950 11.00000 0.02036 0.01751 = 0.04332 0.00142 0.00863 0.00221 O00H 6 0.490000 0.562434 0.528964 11.00000 0.01095 0.03535 = 0.03871 -0.00827 0.00004 -0.00663 O00J 6 0.035542 0.425702 0.438666 11.00000 0.02562 0.03894 = 0.04553 -0.00472 0.00398 0.01166 N8 5 0.190791 0.751482 0.378219 11.00000 0.02663 0.02142 = 0.02369 -0.00727 0.00218 -0.00762 O00L 6 0.369182 0.584669 0.564218 11.00000 0.02847 0.04249 = 0.03813 -0.00524 0.01210 0.00106 N1 5 0.283620 0.317569 0.559365 11.00000 0.02320 0.01147 = 0.03203 -0.00200 -0.00735 0.00605 N6 5 0.257290 0.705964 0.440665 11.00000 0.02522 0.01619 = 0.02130 0.00375 0.01231 -0.00425 O00O 6 0.428061 0.446777 0.578408 11.00000 0.02785 0.01903 = 0.03328 -0.00048 -0.00285 -0.00118 N00P 5 0.288082 0.749592 0.455689 11.00000 0.01316 0.03049 = 0.02582 0.00072 0.00038 0.00255 N3 5 0.208284 0.261161 0.616202 11.00000 0.03029 0.01679 = 0.02502 0.00376 -0.00721 0.00370 O00R 6 -0.031551 0.559065 0.417651 11.00000 0.02102 0.02229 = 0.03687 -0.00605 -0.00530 -0.00344 N00S 5 0.315254 0.319859 0.589815 11.00000 0.02137 0.03158 = 0.03463 -0.00046 -0.00131 -0.00376 N7 5 0.170138 0.803991 0.448301 11.00000 0.01413 0.03355 = 0.02629 0.00246 -0.00135 -0.00467 N00U 5 0.331567 0.720065 0.451211 11.00000 0.01136 0.02959 = 0.02909 -0.00102 -0.00620 -0.00087 N00V 5 0.038764 0.666994 0.418662 11.00000 0.01846 0.01552 = 0.06435 0.00305 -0.00078 -0.00999 N00W 5 0.356879 0.338271 0.572821 11.00000 0.02537 0.01544 = 0.03810 -0.00874 0.00033 0.00209 N2 5 0.137780 0.297220 0.554260 11.00000 0.02596 0.01472 = 0.02097 -0.00628 0.00339 -0.00103 C00Y 1 0.218018 0.196011 0.617781 11.00000 0.02999 0.02074 = 0.02122 -0.00881 -0.00197 -0.00177 N00Z 5 0.063262 0.279914 0.547630 11.00000 0.02173 0.02326 = 0.03628 0.00533 0.00427 -0.00198 C010 1 0.280304 0.653113 0.428880 11.00000 0.02049 0.02222 = 0.02875 -0.00204 -0.00264 -0.00082 N011 5 0.107454 0.254862 0.539638 11.00000 0.02029 0.03005 = 0.02915 -0.00026 0.00653 -0.00602 C012 1 0.239083 0.174558 0.513133 11.00000 0.02428 0.02768 = 0.01507 0.00518 0.00689 0.00001 AFIX 43 H012 2 0.237552 0.198896 0.489386 11.00000 -1.20000 AFIX 0 C013 1 -0.122538 0.307408 0.474809 11.00000 0.02345 0.03267 = 0.03234 -0.01230 -0.00020 0.00080 AFIX 23 H01A 2 -0.145061 0.274240 0.484467 11.00000 -1.20000 H01B 2 -0.109340 0.330123 0.498202 11.00000 -1.20000 AFIX 0 C014 1 0.272309 0.007411 0.538885 11.00000 0.02566 0.02431 = 0.03896 0.00716 0.01012 0.00448 C016 1 0.418483 0.716885 0.469820 11.00000 0.01893 0.03905 = 0.01726 0.01460 -0.00531 0.00041 AFIX 23 H01C 2 0.423680 0.686258 0.447914 11.00000 -1.20000 H01D 2 0.447842 0.743759 0.471753 11.00000 -1.20000 AFIX 0 C017 1 0.339236 0.716741 0.564247 11.00000 0.01323 0.03349 = 0.04542 0.00250 -0.00036 0.00237 AFIX 23 H01E 2 0.333512 0.696891 0.537973 11.00000 -1.20000 H01F 2 0.318307 0.754760 0.566188 11.00000 -1.20000 AFIX 0 C018 1 -0.149469 0.353169 0.448541 11.00000 0.02070 0.03034 = 0.01287 -0.00265 -0.00320 0.00066 C019 1 0.392163 0.736579 0.567390 11.00000 0.03909 0.02266 = 0.02363 0.00409 0.00652 0.00175 C2 1 0.194909 0.386658 0.578810 11.00000 0.02753 0.02809 = 0.02530 0.01654 0.00136 -0.00147 C01B 1 0.375795 0.758089 0.459750 11.00000 0.00539 0.03115 = 0.04084 0.00695 -0.00729 -0.00452 AFIX 23 H01G 2 0.369168 0.787049 0.482282 11.00000 -1.20000 H01H 2 0.383785 0.784303 0.436213 11.00000 -1.20000 AFIX 0 C01C 1 0.233973 0.065489 0.616126 11.00000 0.03875 0.02718 = 0.03915 0.01016 -0.00815 0.00352 AFIX 43 H01I 2 0.237584 0.020707 0.615776 11.00000 -1.20000 AFIX 0 C01D 1 0.253363 0.111614 0.510226 11.00000 0.02171 0.03812 = 0.02850 -0.00742 -0.00797 0.00384 AFIX 43 H01J 2 0.262711 0.094864 0.485133 11.00000 -1.20000 AFIX 0 N01E 5 0.080240 0.688111 0.402264 11.00000 0.01988 0.02062 = 0.03550 -0.00031 -0.00945 0.00083 C01F 1 -0.189122 0.334207 0.426180 11.00000 0.01772 0.02134 = 0.03460 -0.00285 0.01402 -0.00556 AFIX 43 H01K 2 -0.200615 0.291947 0.428748 11.00000 -1.20000 AFIX 0 C01G 1 0.427224 0.715756 0.540066 11.00000 0.01963 0.01361 = 0.03099 -0.00703 0.00595 -0.00288 C4 1 0.199896 0.617891 0.413346 11.00000 0.02742 0.03658 = 0.01638 0.00761 -0.00556 -0.00985 C01I 1 -0.195900 0.436714 0.396186 11.00000 0.01203 0.02411 = 0.03966 -0.00303 -0.00277 -0.00190 AFIX 43 H01L 2 -0.211763 0.465210 0.378583 11.00000 -1.20000 AFIX 0 C1 1 0.223510 0.326847 0.500921 11.00000 0.03234 0.01469 = 0.03823 -0.00215 -0.00346 0.00494 C3 1 0.172554 0.676038 0.491803 11.00000 0.02257 0.02170 = 0.01854 -0.01387 0.00360 -0.00768 C01L 1 0.304827 0.334588 0.524529 11.00000 0.03843 0.01676 = 0.03163 -0.00068 0.00845 0.00241 C01M 1 0.329167 0.663735 0.435451 11.00000 0.02155 0.02072 = 0.03626 -0.00253 0.00047 0.00840 AFIX 43 H01M 2 0.355364 0.635926 0.429707 11.00000 -1.20000 AFIX 0 C01N 1 0.299061 0.688652 0.630335 11.00000 0.01886 0.03226 = 0.03571 -0.00722 -0.00333 0.01218 AFIX 43 H01N 2 0.287956 0.731255 0.631338 11.00000 -1.20000 AFIX 0 C01O 1 0.204426 0.342957 0.430727 11.00000 0.04017 0.03427 = 0.02566 0.01562 -0.00544 -0.00124 AFIX 43 H01O 2 0.181066 0.344611 0.409966 11.00000 -1.20000 AFIX 0 C01P 1 0.155780 0.828843 0.482742 11.00000 0.01127 0.02738 = 0.02982 -0.00862 -0.00388 -0.00567 AFIX 43 H01P 2 0.154287 0.801703 0.505263 11.00000 -1.20000 AFIX 0 C01Q 1 0.305643 -0.018575 0.567614 11.00000 0.05226 0.03894 = 0.03990 0.00708 0.01063 0.00650 AFIX 43 H01Q 2 0.315993 0.006548 0.589483 11.00000 -1.20000 AFIX 0 C01R 1 0.288042 0.649646 0.661746 11.00000 0.01604 0.03312 = 0.02493 -0.00305 -0.00106 -0.00679 C01S 1 0.325409 0.669758 0.597197 11.00000 0.02103 0.02506 = 0.03231 0.00225 0.00347 -0.00022 C01T 1 -0.213026 0.375833 0.399641 11.00000 0.01854 0.04378 = 0.01953 -0.00262 -0.00683 -0.00028 C01U 1 0.042966 0.655269 0.456567 11.00000 0.02555 0.03085 = 0.03721 0.00650 0.00537 -0.00170 AFIX 43 H01U 2 0.018159 0.640198 0.473767 11.00000 -1.20000 AFIX 0 C01V 1 0.186362 0.816174 0.379810 11.00000 0.02775 0.02670 = 0.05174 0.01063 -0.00367 -0.00156 C01W 1 0.090652 0.668996 0.467085 11.00000 0.01472 0.01253 = 0.03873 -0.00549 0.00718 -0.00312 C01X 1 -0.024203 0.284350 0.530156 11.00000 0.03528 0.02782 = 0.02068 -0.00311 -0.00045 -0.00855 AFIX 23 H01R 2 -0.053168 0.256848 0.527758 11.00000 -1.20000 H01S 2 -0.029473 0.313116 0.553024 11.00000 -1.20000 AFIX 0 C01Y 1 0.218002 0.162333 0.653226 11.00000 0.02910 0.01834 = 0.03083 0.00726 -0.00992 0.00199 C01Z 1 0.127789 0.999304 0.461475 11.00000 0.02424 0.02303 = 0.04529 0.00103 0.00176 0.00239 C020 1 0.476071 0.726228 0.547899 11.00000 0.02432 0.02129 = 0.02219 0.00153 0.00186 0.00791 C021 1 -0.081242 0.276825 0.451640 11.00000 0.02496 0.02205 = 0.02688 -0.00357 0.00102 0.00114 C022 1 0.145177 0.933251 0.456319 11.00000 0.01889 0.02521 = 0.02966 -0.00382 0.00283 -0.00546 C023 1 -0.090981 0.239154 0.418266 11.00000 0.05556 0.02306 = 0.01864 -0.00631 -0.00764 0.00719 AFIX 43 H023 2 -0.123888 0.229650 0.412308 11.00000 -1.20000 AFIX 0 C024 1 0.201878 0.725317 0.344257 11.00000 0.03643 0.02449 = 0.03546 0.00074 -0.00168 0.00028 AFIX 43 H024 2 0.205189 0.680499 0.343737 11.00000 -1.20000 AFIX 0 C025 1 0.544442 0.646265 0.548665 11.00000 0.01127 0.02993 = 0.03246 -0.00366 -0.00156 -0.00393 C026 1 -0.155678 0.457945 0.417911 11.00000 0.02291 0.02604 = 0.03254 -0.00713 0.00092 0.00712 C027 1 0.070976 0.335344 0.405526 11.00000 0.02081 0.04244 = 0.02358 -0.00001 -0.00582 -0.00016 C028 1 0.286732 0.349138 0.451647 11.00000 0.03649 0.02891 = 0.02612 0.00148 0.00396 -0.00548 AFIX 43 H028 2 0.320173 0.354351 0.445602 11.00000 -1.20000 AFIX 0 C029 1 0.056983 0.290050 0.437562 11.00000 0.03097 0.05052 = 0.04766 0.00571 0.00321 0.02018 AFIX 23 H02A 2 0.061992 0.310295 0.463816 11.00000 -1.20000 H02B 2 0.078103 0.252150 0.436163 11.00000 -1.20000 AFIX 0 C02A 1 0.260307 -0.029007 0.505796 11.00000 0.02840 0.03233 = 0.04166 -0.00741 0.00747 -0.00767 AFIX 43 H02C 2 0.239204 -0.012393 0.486026 11.00000 -1.20000 AFIX 0 C02B 1 -0.133126 0.415508 0.444527 11.00000 0.01191 0.03764 = 0.02275 -0.00345 0.00735 -0.00661 C02C 1 0.267950 0.547999 0.395722 11.00000 0.02063 0.02705 = 0.04488 -0.00008 0.00000 0.01241 AFIX 43 H02D 2 0.301687 0.538767 0.396304 11.00000 -1.20000 AFIX 0 C02D 1 0.205224 0.667111 0.522404 11.00000 0.03060 0.03585 = 0.02030 -0.00312 -0.00590 0.00152 AFIX 43 H02E 2 0.238858 0.672469 0.517182 11.00000 -1.20000 AFIX 0 C02E 1 0.122372 0.663325 0.500821 11.00000 0.01839 0.01926 = 0.03180 -0.00199 0.00341 -0.00048 C02F 1 0.407213 0.771038 0.600159 11.00000 0.01848 0.04072 = 0.03749 0.00527 0.00764 0.00163 AFIX 43 H02F 2 0.383899 0.784081 0.619304 11.00000 -1.20000 AFIX 0 C02G 1 0.227568 0.163729 0.580900 11.00000 0.01083 0.02887 = 0.03460 0.00379 0.00530 0.00091 C02H 1 0.209392 0.195991 0.689008 11.00000 0.04206 0.03085 = 0.02166 0.00887 -0.00107 0.00770 C02I 1 0.250013 0.604690 0.412299 11.00000 0.03116 0.02312 = 0.03000 -0.00031 -0.00749 -0.00268 C02J 1 0.272337 0.336499 0.490934 11.00000 0.02716 0.01215 = 0.02319 -0.00019 -0.00691 0.00381 C02K 1 0.173531 0.843621 0.417137 11.00000 0.02424 0.02080 = 0.02217 -0.00357 0.00222 -0.00528 C02L 1 0.209338 0.758151 0.308297 11.00000 0.04867 0.03548 = 0.01275 0.00030 0.00584 0.00420 AFIX 43 H02L 2 0.215326 0.736110 0.284143 11.00000 -1.20000 AFIX 0 C02M 1 0.139431 1.033217 0.496266 11.00000 0.01502 0.02756 = 0.05777 -0.00684 0.01505 -0.00066 AFIX 43 H02M 2 0.158942 1.014375 0.516346 11.00000 -1.20000 AFIX 0 C02N 1 0.225990 0.437220 0.591240 11.00000 0.03583 0.02526 = 0.02497 0.00417 -0.00522 -0.00070 AFIX 43 H02N 2 0.259825 0.434368 0.586118 11.00000 -1.20000 AFIX 0 C02O 1 0.304924 0.588506 0.659857 11.00000 0.01933 0.03679 = 0.02853 0.00396 -0.00012 -0.00312 AFIX 43 H02O 2 0.298428 0.560928 0.681558 11.00000 -1.20000 AFIX 0 C02P 1 0.253185 0.353943 0.422293 11.00000 0.05374 0.03735 = 0.02604 0.00103 -0.00255 -0.00085 AFIX 43 H02P 2 0.262915 0.364775 0.396044 11.00000 -1.20000 AFIX 0 C02Q 1 0.207643 0.823180 0.309406 11.00000 0.04056 0.02932 = 0.04461 0.00876 0.01262 0.00511 C02R 1 0.516616 0.693321 0.523022 11.00000 0.02617 0.02941 = 0.01926 -0.00175 0.00601 -0.01340 AFIX 23 H02G 2 0.501867 0.670905 0.500144 11.00000 -1.20000 H02H 2 0.539232 0.725716 0.512514 11.00000 -1.20000 AFIX 0 C02S 1 0.172739 0.946051 0.384162 11.00000 0.07099 0.02446 = 0.03291 0.01078 0.02966 0.01528 AFIX 43 H02S 2 0.169106 0.990783 0.385494 11.00000 -1.20000 AFIX 0 C02T 1 0.279464 0.507216 0.493940 11.00000 0.06880 0.03103 = 0.05302 -0.00173 -0.00096 -0.00355 AFIX 137 H02I 2 0.301126 0.498249 0.471510 11.00000 -1.50000 H02J 2 0.259857 0.544774 0.487932 11.00000 -1.50000 H02K 2 0.258057 0.470810 0.498412 11.00000 -1.50000 AFIX 0 C02U 1 0.441736 0.478195 0.613466 11.00000 0.02149 0.03783 = 0.02439 0.00590 -0.00486 -0.00027 C02V 1 0.261543 0.743922 0.703862 11.00000 0.04746 0.05297 = 0.03374 -0.00729 -0.00296 -0.00489 AFIX 137 H02Q 2 0.295450 0.753958 0.710006 11.00000 -1.50000 H02R 2 0.240891 0.756510 0.726246 11.00000 -1.50000 H02T 2 0.251566 0.766978 0.679908 11.00000 -1.50000 AFIX 0 C02W 1 -0.236847 0.293193 0.349929 11.00000 0.03013 0.04783 = 0.04071 -0.00550 -0.00308 -0.01509 AFIX 137 H02U 2 -0.205687 0.303387 0.337413 11.00000 -1.50000 H02V 2 -0.260791 0.283206 0.329302 11.00000 -1.50000 H02W 2 -0.232830 0.256525 0.367527 11.00000 -1.50000 AFIX 0 C02Y 1 0.114384 0.347414 0.570898 11.00000 0.04268 0.01659 = 0.01874 0.00251 0.00589 0.00002 C02Z 1 0.489968 0.762706 0.579421 11.00000 0.01159 0.04574 = 0.03971 -0.00191 -0.00245 -0.00212 AFIX 43 H02Z 2 0.523435 0.771493 0.583383 11.00000 -1.20000 AFIX 0 C030 1 0.224357 0.093693 0.651148 11.00000 0.04762 0.02854 = 0.01819 0.00347 -0.00019 0.00868 AFIX 43 H030 2 0.221691 0.068852 0.674622 11.00000 -1.20000 AFIX 0 C031 1 0.065940 0.336229 0.566599 11.00000 0.03375 0.03337 = 0.04798 -0.00953 -0.00028 -0.00455 AFIX 43 H031 2 0.039812 0.362316 0.575083 11.00000 -1.20000 AFIX 0 C032 1 0.406354 0.500219 0.639051 11.00000 0.02086 0.03444 = 0.03252 0.00158 -0.01188 -0.00259 C033 1 0.159588 0.496746 0.619086 11.00000 0.03726 0.03424 = 0.04516 -0.00547 -0.00877 0.01288 AFIX 43 H033 2 0.148154 0.532693 0.633298 11.00000 -1.20000 AFIX 0 C035 1 -0.131184 0.520857 0.408363 11.00000 0.02061 0.02241 = 0.04584 0.00114 -0.00406 0.00101 AFIX 23 H03A 2 -0.116348 0.538836 0.432700 11.00000 -1.20000 H03B 2 -0.155397 0.551456 0.398131 11.00000 -1.20000 AFIX 0 C036 1 0.143190 0.890264 0.487693 11.00000 0.01846 0.03377 = 0.01493 -0.00112 0.00264 0.00445 AFIX 43 H036 2 0.132762 0.904396 0.513131 11.00000 -1.20000 AFIX 0 C037 1 0.471236 0.828106 0.641608 11.00000 0.02903 0.06447 = 0.03716 -0.02164 -0.00556 -0.00057 C038 1 0.019463 0.243440 0.538522 11.00000 0.03570 0.03079 = 0.03151 -0.00094 0.00078 -0.00361 AFIX 23 H03C 2 0.012073 0.215238 0.561271 11.00000 -1.20000 H03D 2 0.025842 0.216323 0.515058 11.00000 -1.20000 AFIX 0 C039 1 0.530556 0.584186 0.552152 11.00000 0.02429 0.03071 = 0.02779 -0.01179 -0.00720 0.01059 C03A 1 0.107797 0.647887 0.538796 11.00000 0.02617 0.02782 = 0.04879 0.00411 0.00768 -0.00042 AFIX 43 H03E 2 0.074388 0.641081 0.544314 11.00000 -1.20000 AFIX 0 C03B 1 0.193383 0.853680 0.345013 11.00000 0.04620 0.02324 = 0.02276 0.00289 0.01340 0.00287 C03C 1 0.456121 0.787152 0.605751 11.00000 0.03277 0.02602 = 0.02471 0.00004 -0.00633 0.00280 C03D 1 -0.044586 0.624301 0.412529 11.00000 0.01731 0.02836 = 0.05676 0.00321 -0.00297 0.00184 AFIX 23 H03F 2 -0.052237 0.642791 0.438865 11.00000 -1.20000 H03G 2 -0.074278 0.626738 0.396016 11.00000 -1.20000 AFIX 0 C03E 1 -0.254338 0.349977 0.374142 11.00000 0.02292 0.02548 = 0.03390 0.00017 0.00202 -0.00405 C03F 1 0.610950 0.626602 0.594991 11.00000 0.02111 0.03549 = 0.03778 -0.00581 -0.00023 -0.00028 C03G 1 0.190756 0.650680 0.560310 11.00000 0.04132 0.02757 = 0.02523 -0.00884 -0.00367 0.00859 AFIX 43 H03H 2 0.214495 0.645107 0.580506 11.00000 -1.20000 AFIX 0 C03H 1 0.146413 0.397659 0.585923 11.00000 0.03033 0.03036 = 0.03014 0.00890 -0.00283 -0.00204 C03I 1 0.254107 0.073328 0.543261 11.00000 0.01898 0.01896 = 0.02885 0.00127 -0.00345 -0.00227 C03J 1 0.353263 0.347074 0.533028 11.00000 0.02496 0.02961 = 0.02783 0.00204 -0.00066 0.00090 AFIX 43 H03J 2 0.378181 0.359065 0.515002 11.00000 -1.20000 AFIX 0 C03K 1 -0.004205 0.664219 0.392678 11.00000 0.02387 0.02740 = 0.07456 -0.00058 -0.00802 -0.00936 AFIX 23 H03I 2 0.004773 0.645042 0.366822 11.00000 -1.20000 H03K 2 -0.016303 0.707666 0.387612 11.00000 -1.20000 AFIX 0 C03L 1 0.213460 0.163930 0.728883 11.00000 0.09113 0.03313 = 0.01578 0.00097 -0.00266 -0.01015 C03M 1 0.128018 0.450174 0.606621 11.00000 0.03499 0.03223 = 0.03626 -0.01158 -0.00261 0.01235 AFIX 43 H03M 2 0.094264 0.453569 0.611966 11.00000 -1.20000 AFIX 0 C03N 1 0.593124 0.564432 0.599099 11.00000 0.04265 0.01924 = 0.03930 -0.00480 -0.00863 0.00058 AFIX 43 H03N 2 0.609839 0.536074 0.616255 11.00000 -1.20000 AFIX 0 C03O 1 0.004215 0.269829 0.433648 11.00000 0.01975 0.03429 = 0.03805 0.00756 -0.00489 0.01032 C03P 1 0.239034 0.098811 0.579649 11.00000 0.01505 0.03365 = 0.03006 0.00288 -0.01011 0.01083 C03Q 1 0.331515 0.564611 0.627168 11.00000 0.02527 0.03006 = 0.03086 -0.00037 0.00860 -0.00477 C03R 1 -0.106004 0.462436 0.503296 11.00000 0.03805 0.05840 = 0.04445 -0.02495 -0.00765 0.01294 AFIX 23 H03L 2 -0.127166 0.432355 0.517793 11.00000 -1.20000 H03O 2 -0.124673 0.501865 0.498721 11.00000 -1.20000 AFIX 0 C03S 1 0.208116 0.489869 0.610424 11.00000 0.05749 0.02744 = 0.03243 -0.00300 -0.02215 0.00371 AFIX 43 H03S 2 0.229987 0.522556 0.617941 11.00000 -1.20000 AFIX 0 C03T 1 0.353084 0.498917 0.628322 11.00000 0.02634 0.04142 = 0.03701 0.00491 0.00988 0.00029 AFIX 23 H03P 2 0.349077 0.478657 0.601958 11.00000 -1.20000 H03Q 2 0.335329 0.473013 0.648105 11.00000 -1.20000 AFIX 0 C03U 1 0.122387 1.093300 0.500761 11.00000 0.03814 0.04491 = 0.05159 -0.01093 0.01562 -0.00236 AFIX 43 H03U 2 0.131315 1.116377 0.523902 11.00000 -1.20000 AFIX 0 C03V 1 0.551626 0.542331 0.578935 11.00000 0.02070 0.02547 = 0.03203 -0.00610 -0.01216 0.00262 C03W 1 0.279524 -0.090623 0.501657 11.00000 0.07413 0.01971 = 0.04916 -0.00205 0.02645 0.00732 AFIX 43 H03W 2 0.272397 -0.114997 0.478620 11.00000 -1.20000 AFIX 0 C03X 1 0.186353 0.919975 0.349954 11.00000 0.05141 0.01687 = 0.05659 0.00792 0.01495 -0.00328 AFIX 43 H03X 2 0.191642 0.946926 0.327729 11.00000 -1.20000 AFIX 0 C03Y 1 0.200070 0.289992 0.650284 11.00000 0.02912 0.03177 = 0.03311 -0.01016 -0.00063 -0.00667 AFIX 43 H03Y 2 0.193500 0.334192 0.649759 11.00000 -1.20000 AFIX 0 C03Z 1 -0.068893 0.460723 0.313258 11.00000 0.03006 0.06544 = 0.02097 -0.01330 -0.00800 0.00919 C040 1 0.340700 0.606793 0.595771 11.00000 0.02253 0.03868 = 0.03345 -0.00357 0.00130 0.00478 C041 1 0.505760 0.538185 0.491353 11.00000 0.02979 0.03257 = 0.02651 -0.00441 -0.00798 -0.00912 AFIX 23 H04A 2 0.526134 0.500158 0.495705 11.00000 -1.20000 H04B 2 0.525868 0.570496 0.477766 11.00000 -1.20000 AFIX 0 C042 1 0.058411 0.399879 0.405257 11.00000 0.01887 0.03483 = 0.03323 -0.00840 0.00194 -0.00422 C043 1 0.653952 0.650613 0.619106 11.00000 0.03839 0.03670 = 0.04255 0.00114 -0.01993 -0.00921 C044 1 0.200423 0.260534 0.685903 11.00000 0.04295 0.02412 = 0.03843 0.00385 0.00827 0.00505 AFIX 43 H044 2 0.194410 0.284455 0.709338 11.00000 -1.20000 AFIX 0 C045 1 -0.032019 0.289081 0.460259 11.00000 0.02587 0.02935 = 0.03027 0.00239 -0.00247 0.01368 C046 1 0.322460 -0.079263 0.563545 11.00000 0.06010 0.04507 = 0.04910 0.02533 0.02121 0.03307 AFIX 43 H046 2 0.343617 -0.097176 0.582823 11.00000 -1.20000 AFIX 0 C047 1 0.168466 0.572916 0.395730 11.00000 0.02616 0.02930 = 0.03248 0.00273 0.00021 -0.00297 AFIX 43 H047 2 0.134572 0.581131 0.395308 11.00000 -1.20000 AFIX 0 C048 1 0.185377 0.518305 0.379397 11.00000 0.03231 0.02818 = 0.03184 -0.00133 -0.00674 -0.01040 AFIX 43 H048 2 0.163180 0.488489 0.368555 11.00000 -1.20000 AFIX 0 C049 1 0.235198 0.505589 0.378405 11.00000 0.04689 0.01411 = 0.04095 -0.00447 -0.00323 -0.00283 AFIX 43 H049 2 0.246775 0.468098 0.365950 11.00000 -1.20000 AFIX 0 C04A 1 0.130218 0.321818 0.302276 11.00000 0.03140 0.03322 = 0.02777 -0.00422 -0.00150 0.01088 C04B 1 0.189677 0.329461 0.469749 11.00000 0.02750 0.02409 = 0.03324 -0.00247 0.00227 0.00233 AFIX 43 H04C 2 0.156326 0.321986 0.475160 11.00000 -1.20000 AFIX 0 C04C 1 0.218663 0.858657 0.270857 11.00000 0.05077 0.02313 = 0.03793 0.00614 0.00218 0.00851 C04D 1 0.307677 -0.114515 0.530132 11.00000 0.06504 0.03278 = 0.05795 0.01070 0.03145 0.01665 AFIX 43 H04D 2 0.318247 -0.157218 0.527796 11.00000 -1.20000 AFIX 0 C04E 1 -0.297122 0.331695 0.401814 11.00000 0.03013 0.04783 = 0.04071 -0.00550 -0.00308 -0.01509 AFIX 137 H04E 2 -0.285801 0.301460 0.421910 11.00000 -1.50000 H04F 2 -0.323050 0.312265 0.386015 11.00000 -1.50000 H04G 2 -0.309560 0.369804 0.415008 11.00000 -1.50000 AFIX 0 C04F 1 -0.273674 0.399160 0.344508 11.00000 0.03013 0.04783 = 0.04071 -0.00550 -0.00308 -0.01509 AFIX 137 H04H 2 -0.286733 0.435595 0.359089 11.00000 -1.50000 H04I 2 -0.299429 0.380074 0.328358 11.00000 -1.50000 H04J 2 -0.247216 0.413238 0.327142 11.00000 -1.50000 AFIX 0 C04H 1 0.584531 0.666443 0.570244 11.00000 0.02712 0.01875 = 0.03833 -0.00485 -0.01123 0.00031 AFIX 43 H04K 2 0.594333 0.709466 0.567977 11.00000 -1.20000 AFIX 0 C04I 1 0.176648 0.176854 0.756244 11.00000 0.07353 0.06247 = 0.02534 0.00099 0.00307 -0.01190 AFIX 43 H04L 2 0.151088 0.204567 0.748679 11.00000 -1.20000 AFIX 0 C04J 1 0.046472 0.504100 0.370876 11.00000 0.02615 0.03925 = 0.03388 -0.00346 0.00931 -0.00900 AFIX 23 H04M 2 0.065285 0.528604 0.351048 11.00000 -1.20000 H04N 2 0.049607 0.525473 0.396972 11.00000 -1.20000 AFIX 0 C04K 1 0.401135 0.340758 0.598423 11.00000 0.03399 0.02423 = 0.05462 0.02056 -0.01878 -0.00334 AFIX 23 H04O 2 0.413561 0.297217 0.602548 11.00000 -1.20000 H04P 2 0.392429 0.358444 0.624756 11.00000 -1.20000 AFIX 0 C04L 1 0.137415 0.495702 0.501177 11.00000 0.07980 0.03251 = 0.03354 0.00510 -0.01167 0.00274 AFIX 137 H04Q 2 0.159614 0.530857 0.495514 11.00000 -1.50000 H04R 2 0.156034 0.456416 0.504205 11.00000 -1.50000 H04S 2 0.119644 0.504467 0.525827 11.00000 -1.50000 AFIX 0 C04M 1 0.066125 0.437787 0.373605 11.00000 0.00626 0.04057 = 0.03469 -0.01051 -0.00528 0.00763 C04N 1 0.464254 0.521369 0.465793 11.00000 0.03379 0.06140 = 0.03279 -0.00685 0.00120 -0.00811 AFIX 23 H04T 2 0.476343 0.513347 0.438517 11.00000 -1.20000 H04U 2 0.441916 0.558069 0.464502 11.00000 -1.20000 AFIX 0 C04O 1 0.142249 0.642192 0.569375 11.00000 0.04792 0.03108 = 0.02205 -0.00018 0.00150 0.00492 AFIX 43 H04V 2 0.132408 0.632685 0.595798 11.00000 -1.20000 AFIX 0 C04P 1 0.097779 1.027743 0.432847 11.00000 0.02947 0.03141 = 0.03796 0.00756 0.00382 0.00496 AFIX 43 H04W 2 0.089818 1.005325 0.409219 11.00000 -1.20000 AFIX 0 C04Q 1 0.339908 0.571646 0.528166 11.00000 0.06689 0.08421 = 0.03733 -0.02925 0.02474 -0.02021 AFIX 23 H04X 2 0.319876 0.609427 0.522199 11.00000 -1.20000 H04Y 2 0.362178 0.565051 0.505427 11.00000 -1.20000 AFIX 0 C04R 1 0.092433 1.122372 0.472894 11.00000 0.06644 0.02456 = 0.07276 0.00956 0.03646 0.00656 AFIX 43 H04Z 2 0.080830 1.164320 0.476798 11.00000 -1.20000 AFIX 0 C04S 1 -0.006693 0.501777 0.358615 11.00000 0.02452 0.03071 = 0.03646 -0.00365 0.00397 0.00160 C04T 1 0.433405 0.874127 0.654267 11.00000 0.08860 0.08621 = 0.05859 -0.04202 0.00063 -0.01491 AFIX 137 H04 2 0.422567 0.898749 0.631194 11.00000 -1.50000 H 2 0.446943 0.902816 0.674335 11.00000 -1.50000 HA 2 0.405767 0.851151 0.665616 11.00000 -1.50000 AFIX 0 C04U 1 0.440165 0.380651 0.580060 11.00000 0.02168 0.02307 = 0.06941 -0.01036 -0.00861 0.00187 AFIX 23 H0AA 2 0.470415 0.375425 0.595609 11.00000 -1.20000 HB 2 0.446502 0.365237 0.552729 11.00000 -1.20000 AFIX 0 C04V 1 0.102630 0.347864 0.338847 11.00000 0.01407 0.04534 = 0.02884 -0.00673 -0.00031 0.00763 C04W 1 -0.103392 0.479227 0.341355 11.00000 0.02243 0.04430 = 0.04746 -0.01155 -0.01099 -0.00028 AFIX 43 H1AA 2 -0.136625 0.471042 0.335860 11.00000 -1.20000 AFIX 0 C04X 1 0.092990 0.310962 0.372385 11.00000 0.02343 0.04373 = 0.03532 -0.00114 -0.00048 0.00151 AFIX 43 H2AA 2 0.102003 0.267496 0.372209 11.00000 -1.20000 AFIX 0 C04Y 1 -0.008816 0.232182 0.400596 11.00000 0.03550 0.04033 = 0.02895 0.00201 0.01306 0.02343 AFIX 43 H3AA 2 0.015902 0.218565 0.382843 11.00000 -1.20000 AFIX 0 C04Z 1 0.089119 0.411844 0.339554 11.00000 0.03091 0.03488 = 0.02813 -0.00703 -0.00055 -0.00630 AFIX 43 H4AA 2 0.095384 0.437987 0.317120 11.00000 -1.20000 AFIX 0 C050 1 0.530237 0.479863 0.588747 11.00000 0.01906 0.02666 = 0.02731 -0.00719 -0.00004 -0.00481 AFIX 23 H05A 2 0.555663 0.451022 0.599014 11.00000 -1.20000 H05B 2 0.515870 0.460555 0.564623 11.00000 -1.20000 AFIX 0 C051 1 -0.042533 0.522220 0.384680 11.00000 0.02626 0.01798 = 0.03489 -0.00333 -0.00386 -0.00190 C052 1 -0.020365 0.471034 0.323251 11.00000 0.02340 0.04325 = 0.04006 -0.00757 -0.00107 0.00579 AFIX 43 H052 2 0.004228 0.456804 0.305570 11.00000 -1.20000 AFIX 0 C053 1 -0.055168 0.214824 0.393306 11.00000 0.03943 0.03932 = 0.02688 -0.01252 0.00022 0.00784 C054 1 0.194756 0.840964 0.236437 11.00000 0.05218 0.04347 = 0.03700 0.00424 -0.00267 0.00618 AFIX 43 H054 2 0.170038 0.809578 0.236911 11.00000 -1.20000 AFIX 0 C055 1 0.208031 0.870557 0.201099 11.00000 0.08126 0.06265 = 0.03060 0.01208 -0.00697 0.02127 AFIX 43 H055 2 0.193366 0.857942 0.176776 11.00000 -1.20000 AFIX 0 C056 1 0.242266 0.917973 0.201180 11.00000 0.07981 0.04894 = 0.04174 0.02036 0.02243 0.03461 AFIX 43 H056 2 0.250111 0.938516 0.176864 11.00000 -1.20000 AFIX 0 C057 1 0.264967 0.936083 0.234763 11.00000 0.06560 0.03313 = 0.05860 0.00444 0.01481 -0.00298 AFIX 43 H057 2 0.288387 0.969119 0.234219 11.00000 -1.20000 AFIX 0 O058 6 0.735468 0.534937 0.717667 11.00000 0.10078 0.07216 = 0.08495 -0.01263 -0.02319 0.00983 C059 1 0.203996 0.658205 0.685856 11.00000 0.02334 0.11471 = 0.04673 -0.02075 0.00844 -0.00619 AFIX 137 H05C 2 0.195585 0.681479 0.661582 11.00000 -1.50000 H05D 2 0.182902 0.672039 0.707666 11.00000 -1.50000 H05E 2 0.199569 0.612670 0.681363 11.00000 -1.50000 AFIX 0 C05A 1 -0.035603 0.534530 0.516741 11.00000 0.04459 0.07797 = 0.10434 -0.01309 -0.00668 -0.01027 AFIX 137 H05F 2 -0.018489 0.526992 0.491624 11.00000 -1.50000 H05G 2 -0.012079 0.545464 0.537504 11.00000 -1.50000 H05H 2 -0.058609 0.569543 0.513349 11.00000 -1.50000 AFIX 0 C05B 1 0.491449 0.489772 0.619993 11.00000 0.02492 0.02640 = 0.03355 -0.01016 -0.00566 0.00435 C05C 1 0.129914 0.250644 0.299631 11.00000 0.06439 0.03479 = 0.05361 -0.01561 0.01282 -0.00993 AFIX 137 H05I 2 0.149202 0.232932 0.321460 11.00000 -1.50000 H05J 2 0.143884 0.237436 0.274131 11.00000 -1.50000 H05K 2 0.096458 0.235192 0.301578 11.00000 -1.50000 AFIX 0 C05D 1 0.253230 0.904682 0.271438 11.00000 0.06614 0.03893 = 0.03835 0.01193 -0.00145 0.00119 AFIX 43 H05L 2 0.269207 0.915776 0.295497 11.00000 -1.20000 AFIX 0 C05E 1 0.079916 1.087489 0.438722 11.00000 0.06567 0.03389 = 0.05028 0.00516 0.02213 0.01754 AFIX 43 H05M 2 0.058805 1.105658 0.419505 11.00000 -1.20000 AFIX 0 C05F 1 0.256325 0.671205 0.696584 11.00000 0.02937 0.04081 = 0.03324 -0.00654 -0.00339 -0.00208 C05G 1 0.068064 0.436151 0.473393 11.00000 0.08023 0.03683 = 0.03228 0.00391 0.00659 0.00807 AFIX 23 H05N 2 0.048045 0.445050 0.497205 11.00000 -1.20000 H05O 2 0.086727 0.396905 0.478564 11.00000 -1.20000 AFIX 0 C05H 1 0.436260 0.464451 0.479454 11.00000 0.04902 0.07247 = 0.04751 -0.00879 -0.00048 -0.01629 AFIX 137 H05P 2 0.405212 0.462537 0.465283 11.00000 -1.50000 H05Q 2 0.430256 0.467623 0.508123 11.00000 -1.50000 H05R 2 0.455011 0.425988 0.473885 11.00000 -1.50000 AFIX 0 C05J 1 -0.091730 0.508772 0.376672 11.00000 0.01822 0.02364 = 0.04311 0.00869 -0.00273 -0.00835 C05K 1 0.251294 0.126543 0.739726 11.00000 0.14493 0.01696 = 0.02888 -0.01061 -0.03316 0.00971 AFIX 43 H05S 2 0.277210 0.118367 0.721806 11.00000 -1.20000 AFIX 0 C05L 1 0.163234 0.908747 0.419507 11.00000 0.01994 0.02582 = 0.04034 0.01685 -0.00988 -0.00034 C05M 1 0.101865 0.488555 0.467221 11.00000 0.05481 0.03108 = 0.04972 -0.00356 -0.00721 0.00839 AFIX 23 H05T 2 0.083269 0.528425 0.464226 11.00000 -1.20000 H05U 2 0.120071 0.481347 0.442234 11.00000 -1.20000 AFIX 0 C05N 1 -0.068457 0.173429 0.357034 11.00000 0.07772 0.03903 = 0.03796 -0.01958 -0.00296 0.00619 C05O 1 0.109612 0.349693 0.263307 11.00000 0.08901 0.08976 = 0.02326 -0.00417 -0.00506 0.02148 AFIX 137 H05V 2 0.075838 0.336110 0.260027 11.00000 -1.50000 H05W 2 0.128919 0.334582 0.240732 11.00000 -1.50000 H05X 2 0.111001 0.396079 0.264427 11.00000 -1.50000 AFIX 0 C05P 1 0.419951 0.528266 0.674479 11.00000 0.03235 0.04667 = 0.03970 -0.00296 0.00625 0.00185 AFIX 43 H05Y 2 0.395656 0.544853 0.691619 11.00000 -1.20000 AFIX 0 C05Q 1 0.483714 0.558483 0.726226 11.00000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 PART 1 C0 1 0.694847 0.672635 0.593057 10.66000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H0A 2 0.712499 0.635797 0.582755 10.66000 -1.50000 H0B 2 0.716992 0.699222 0.608617 10.66000 -1.50000 H0C 2 0.681756 0.697269 0.570788 10.66000 -1.50000 AFIX 0 PART 0 C05S 1 0.503493 0.516331 0.656597 11.00000 0.01552 0.04744 = 0.03904 0.00232 -0.00717 -0.00389 AFIX 43 H05Z 2 0.536807 0.523743 0.662190 11.00000 -1.20000 AFIX 0 C05T 1 0.309639 0.519403 0.531304 11.00000 0.09911 0.07371 = 0.03202 -0.01675 0.02237 -0.01583 AFIX 23 H05 2 0.287448 0.525731 0.554126 11.00000 -1.20000 HC 2 0.329607 0.481434 0.536934 11.00000 -1.20000 AFIX 0 C05V 1 0.340523 0.805972 0.324512 11.00000 0.12922 0.06319 = 0.07113 -0.02174 0.02282 -0.03111 AFIX 23 H9AA 2 0.316040 0.796437 0.303802 11.00000 -1.20000 HD 2 0.362729 0.769224 0.326565 11.00000 -1.20000 AFIX 0 C05W 1 0.176105 0.151423 0.792964 11.00000 0.13664 0.04429 = 0.04727 -0.00030 0.01511 -0.03027 AFIX 43 H5AA 2 0.150201 0.159315 0.810947 11.00000 -1.20000 AFIX 0 C05X 1 -0.061939 0.477164 0.528312 11.00000 0.05536 0.05054 = 0.08451 -0.03006 -0.03161 -0.00064 AFIX 23 H6AA 2 -0.072311 0.481606 0.556374 11.00000 -1.20000 HE 2 -0.039382 0.440708 0.526874 11.00000 -1.20000 AFIX 0 C05Y 1 0.517653 0.859936 0.636253 11.00000 0.08860 0.08621 = 0.05859 -0.04202 0.00063 -0.01491 AFIX 137 H7AA 2 0.543486 0.828228 0.633901 11.00000 -1.50000 HF 2 0.524106 0.887266 0.659230 11.00000 -1.50000 HG 2 0.516615 0.885743 0.612024 11.00000 -1.50000 AFIX 0 C05Z 1 0.251158 0.100100 0.778323 11.00000 0.13203 0.03656 = 0.04905 0.00461 -0.02162 0.01564 AFIX 43 H8AA 2 0.276831 0.072963 0.786434 11.00000 -1.20000 AFIX 0 C061 1 0.184046 0.342122 0.305411 11.00000 0.05135 0.03824 = 0.06285 -0.00003 0.01575 -0.00110 AFIX 137 H06A 2 0.186816 0.387643 0.300051 11.00000 -1.50000 H06B 2 0.203329 0.318489 0.285912 11.00000 -1.50000 H06C 2 0.196085 0.333094 0.332255 11.00000 -1.50000 AFIX 0 PART 1 C3AA 1 -0.122198 0.156550 0.351110 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H3AB 2 -0.137027 0.147268 0.376963 10.50000 -1.50000 H3AC 2 -0.124799 0.119240 0.333870 10.50000 -1.50000 H3AD 2 -0.139057 0.192374 0.338717 10.50000 -1.50000 AFIX 0 PART 0 C063 1 0.269750 0.637634 0.735061 11.00000 0.12342 0.04187 = 0.03229 0.00351 0.01558 0.00561 AFIX 137 H06D 2 0.262586 0.592302 0.732585 11.00000 -1.50000 H06E 2 0.250871 0.655542 0.757066 11.00000 -1.50000 H06F 2 0.304447 0.643417 0.740336 11.00000 -1.50000 AFIX 0 C064 1 -0.082798 0.428510 0.274257 11.00000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 PART 2 C4AA 1 0.639024 0.685598 0.656611 10.34000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H4AB 2 0.626335 0.727500 0.649520 10.34000 -1.50000 H4AC 2 0.667268 0.690519 0.674059 10.34000 -1.50000 H4AD 2 0.613828 0.661368 0.670474 10.34000 -1.50000 AFIX 0 C5AA 1 -0.035771 0.116473 0.346996 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H5AB 2 -0.010215 0.129912 0.328556 10.50000 -1.50000 H5AC 2 -0.055303 0.083068 0.334579 10.50000 -1.50000 H5AD 2 -0.020982 0.100171 0.371459 10.50000 -1.50000 AFIX 0 PART 0 C069 1 0.070316 0.154286 0.662270 11.00000 0.08585 0.06620 = 0.05356 0.02000 0.00636 0.01692 AFIX 23 H06U 2 0.036144 0.141452 0.658045 11.00000 -1.20000 H06V 2 0.070611 0.190788 0.680782 11.00000 -1.20000 AFIX 0 C06A 1 0.469172 0.532806 0.685754 11.00000 0.03868 0.04868 = 0.05161 0.00350 -0.01215 -0.00649 C06B 1 0.215008 0.113203 0.803396 11.00000 0.17064 0.04820 = 0.03216 0.00933 -0.02572 -0.03067 AFIX 43 H06G 2 0.215953 0.095664 0.829417 11.00000 -1.20000 AFIX 0 C06C 1 0.809115 0.541069 0.682231 11.00000 0.09494 0.11151 = 0.09795 -0.00903 -0.00441 -0.05334 AFIX 137 H06K 2 0.808066 0.577316 0.664014 11.00000 -1.50000 H06L 2 0.792902 0.504688 0.669898 11.00000 -1.50000 H06M 2 0.842980 0.530179 0.687941 11.00000 -1.50000 AFIX 0 C06F 1 0.658297 0.520653 0.748446 11.00000 0.14135 0.10852 = 0.17300 0.07977 0.01057 0.00942 AFIX 137 H06N 2 0.647668 0.521635 0.720628 11.00000 -1.50000 H06O 2 0.635203 0.544347 0.764893 11.00000 -1.50000 H06P 2 0.659804 0.476608 0.757633 11.00000 -1.50000 AFIX 0 C06G 1 0.478438 0.783768 0.676104 11.00000 0.08860 0.08621 = 0.05859 -0.04202 0.00063 -0.01491 AFIX 137 H06H 2 0.448945 0.758597 0.680096 11.00000 -1.50000 H06I 2 0.485283 0.808364 0.700194 11.00000 -1.50000 H06J 2 0.505783 0.755430 0.670516 11.00000 -1.50000 AFIX 0 C06H 1 0.709793 0.551614 0.751935 11.00000 0.15647 0.08110 = 0.07688 -0.01747 0.01677 0.00366 AFIX 23 H06Q 2 0.706921 0.598284 0.753948 11.00000 -1.20000 H06R 2 0.726744 0.535743 0.775919 11.00000 -1.20000 AFIX 0 C06I 1 0.783736 0.557918 0.720196 11.00000 0.09494 0.11151 = 0.09795 -0.00903 -0.00441 -0.05334 AFIX 23 H06S 2 0.800610 0.538330 0.743110 11.00000 -1.20000 H06T 2 0.783650 0.604469 0.723928 11.00000 -1.20000 AFIX 0 PART 2 C2AA 1 0.689247 0.591667 0.624437 10.34000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H2AB 2 0.675181 0.561919 0.643635 10.34000 -1.50000 H2AC 2 0.720814 0.606372 0.634196 10.34000 -1.50000 H2AD 2 0.693517 0.570351 0.598768 10.34000 -1.50000 AFIX 0 PART 0 PART 1 C5 1 -0.053808 0.370676 0.263853 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 33 H5A 2 -0.019158 0.379806 0.267074 10.50000 -1.50000 H5B 2 -0.063017 0.335706 0.281500 10.50000 -1.50000 H5C 2 -0.060303 0.358723 0.236185 10.50000 -1.50000 AFIX 0 C6 1 0.442202 0.587166 0.751363 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 137 H6A 2 0.423773 0.617327 0.735130 10.50000 -1.50000 H6B 2 0.455902 0.609157 0.774461 10.50000 -1.50000 H6C 2 0.420609 0.553204 0.760439 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C7 1 0.470838 0.508153 0.758730 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 137 H7A 2 0.436101 0.498402 0.757450 10.50000 -1.50000 H7B 2 0.478741 0.525109 0.785091 10.50000 -1.50000 H7C 2 0.489607 0.469415 0.754014 10.50000 -1.50000 AFIX 0 C12B 1 0.539331 0.563779 0.731678 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 137 H12A 2 0.555099 0.526645 0.719852 10.50000 -1.50000 H12B 2 0.547044 0.565752 0.760114 10.50000 -1.50000 H12C 2 0.551071 0.602295 0.718520 10.50000 -1.50000 AFIX 0 C3B 1 -0.067932 0.222483 0.323155 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H3BA 2 -0.100417 0.240759 0.320107 10.50000 -1.50000 H3BB 2 -0.058324 0.201731 0.298286 10.50000 -1.50000 H3BC 2 -0.044720 0.256200 0.329494 10.50000 -1.50000 AFIX 0 C8B 1 -0.120547 0.375838 0.284181 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 137 H8BA 2 -0.104968 0.342705 0.300136 10.50000 -1.50000 H8BB 2 -0.132891 0.357372 0.259415 10.50000 -1.50000 H8BC 2 -0.147524 0.394311 0.299235 10.50000 -1.50000 AFIX 0 C9 1 -0.117158 0.137306 0.366093 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H9A 2 -0.114427 0.115358 0.391693 10.50000 -1.50000 H9B 2 -0.123410 0.106294 0.344999 10.50000 -1.50000 H9C 2 -0.143978 0.167762 0.367232 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C3A 1 -0.050288 0.204861 0.318500 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H3AE 2 -0.070604 0.241714 0.312357 10.50000 -1.50000 H3AF 2 -0.052114 0.174342 0.296569 10.50000 -1.50000 H3AG 2 -0.016575 0.218545 0.322034 10.50000 -1.50000 AFIX 0 C11 1 -0.030201 0.118960 0.359371 10.50000 0.07491 0.08701 = 0.02992 -0.02965 -0.01563 0.02035 AFIX 137 H11A 2 0.002238 0.137172 0.362871 10.50000 -1.50000 H11B 2 -0.031085 0.094175 0.334721 10.50000 -1.50000 H11C 2 -0.037742 0.091344 0.381987 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C1AA 1 -0.109379 0.473386 0.247217 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 33 H1AB 2 -0.117854 0.451518 0.222449 10.50000 -1.50000 H1AC 2 -0.139057 0.488093 0.260368 10.50000 -1.50000 H1AD 2 -0.088560 0.509810 0.241202 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C13 1 0.634409 0.706565 0.643476 10.66000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H13A 2 0.620626 0.738377 0.625482 10.66000 -1.50000 H13B 2 0.660942 0.725566 0.658798 10.66000 -1.50000 H13C 2 0.609175 0.691490 0.661715 10.66000 -1.50000 AFIX 0 C14 1 0.672021 0.601601 0.649904 10.66000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H14A 2 0.644522 0.576350 0.659429 10.66000 -1.50000 H14B 2 0.687017 0.623757 0.672390 10.66000 -1.50000 H14C 2 0.695982 0.573617 0.637424 10.66000 -1.50000 AFIX 0 PART 0 PART 2 C16 1 0.682704 0.699786 0.593733 10.34000 0.02886 0.05657 = 0.04288 -0.00434 -0.01819 -0.00159 AFIX 137 H16A 2 0.695790 0.678914 0.569997 10.34000 -1.50000 H16B 2 0.709448 0.717130 0.609573 10.34000 -1.50000 H16C 2 0.660945 0.734221 0.585682 10.34000 -1.50000 AFIX 0 PART 0 PART 1 C12A 1 0.524354 0.609227 0.719191 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 33 H12D 2 0.534638 0.626862 0.744814 10.50000 -1.50000 H12E 2 0.552172 0.589257 0.706041 10.50000 -1.50000 H12F 2 0.511665 0.643297 0.702318 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C17 1 0.456030 0.622170 0.734678 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 137 H17A 2 0.463432 0.652853 0.713644 10.50000 -1.50000 H17B 2 0.466376 0.639274 0.760426 10.50000 -1.50000 H17C 2 0.421010 0.614114 0.735238 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C18 1 0.511056 0.502962 0.747350 10.50000 0.09184 0.09598 = 0.04516 -0.02016 -0.02480 0.01675 AFIX 137 H18A 2 0.494923 0.462754 0.741155 10.50000 -1.50000 H18B 2 0.510681 0.509830 0.776185 10.50000 -1.50000 H18C 2 0.544705 0.501493 0.737954 10.50000 -1.50000 AFIX 0 C0AA 1 -0.071439 0.480498 0.243329 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 33 H0AB 2 -0.037537 0.493827 0.246095 10.50000 -1.50000 H0AC 2 -0.076754 0.463733 0.216488 10.50000 -1.50000 H0AD 2 -0.092813 0.516951 0.247762 10.50000 -1.50000 AFIX 0 C8A 1 -0.134814 0.410291 0.268518 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 137 H8AB 2 -0.140397 0.368124 0.279865 10.50000 -1.50000 H8AC 2 -0.142372 0.409598 0.240031 10.50000 -1.50000 H8AD 2 -0.155737 0.441220 0.281900 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C12 1 -0.038862 0.395719 0.255763 10.50000 0.05979 0.11683 = 0.04650 -0.02108 -0.01547 0.00400 AFIX 137 H12G 2 -0.016765 0.427693 0.244843 10.50000 -1.50000 H12H 2 -0.049667 0.367436 0.234395 10.50000 -1.50000 H12I 2 -0.021950 0.370977 0.276177 10.50000 -1.50000 AFIX 0 HKLF 4 REM v872b_a.res in Pna2(1) REM R1 = 0.0504 for 27481 Fo > 4sig(Fo) and 0.0724 for all 34200 data REM 2026 parameters refined using 65 restraints END WGHT 0.0633 35.5835 REM Highest difference peak 1.399, deepest hole -1.502, 1-sigma level 0.105 Q1 1 0.2100 0.2941 0.5799 11.00000 0.05 1.40 Q2 1 0.1835 0.6384 0.4367 11.00000 0.05 0.92 Q3 1 0.2124 0.2328 0.5590 11.00000 0.05 0.91 Q4 1 0.1843 0.7053 0.4125 11.00000 0.05 0.90 Q5 1 0.2170 0.2579 0.5269 11.00000 0.05 0.82 Q6 1 0.2120 0.3716 0.5597 11.00000 0.05 0.82 Q7 1 0.4449 0.7094 0.3220 11.00000 0.05 0.76 Q8 1 0.1728 0.6606 0.4074 11.00000 0.05 0.76 Q9 1 0.1803 0.6707 0.4706 11.00000 0.05 0.75 Q10 1 0.2106 0.3451 0.5892 11.00000 0.05 0.74 ; _shelx_res_checksum 99322 _shelx_fab_file ; -32 -5 -4 -16.3580 -12.1534 -32 -5 -3 -2.2086 -11.9744 -32 -5 -2 12.6936 3.5089 -32 -5 -1 7.4330 3.9780 -32 -4 -6 -0.9892 -1.9916 -32 -4 -5 3.9483 12.0203 -32 -4 -4 3.8818 7.8993 -32 -4 -3 -3.4647 -9.7102 -32 -4 -2 -2.1756 -3.0763 -32 -4 -1 7.6507 -1.0044 -32 -3 -7 -3.3955 1.4429 -32 -3 -6 6.4531 -0.3543 -32 -3 -5 1.3361 -1.2337 -32 -3 -4 -1.9036 2.1306 -32 -3 -3 0.2818 -3.1051 -32 -3 -2 -6.9481 2.0810 -32 -3 -1 -2.4174 2.5760 -32 -2 -8 -2.9465 -1.9706 -32 -2 -7 -4.2085 0.8278 -32 -2 -6 -2.6481 2.1370 -32 -2 -5 -1.1763 7.9562 -32 -2 -4 0.4380 1.9702 -32 -2 -3 3.8231 -3.3005 -32 -2 -2 -1.0584 -2.9736 -32 -2 -1 -8.5046 -5.5152 -32 -1 -8 -7.3778 -7.2754 -32 -1 -7 6.7693 0.3417 -32 -1 -6 10.4777 2.1623 -32 -1 -5 -5.8985 -1.7741 -32 -1 -4 -10.0979 8.3215 -32 -1 -3 -5.4298 5.0811 -32 -1 -2 6.2641 10.1032 -32 -1 -1 -5.0109 -1.9887 -32 0 -8 -2.6344 -2.6662 -32 0 -7 -11.6384 -13.1474 -32 0 -6 16.5417 -1.0035 -32 0 -5 11.3422 -4.2657 -32 0 -4 3.0607 -2.7184 -32 0 -3 -2.8628 -0.6467 -32 0 -2 -4.8137 4.2478 -32 0 -1 4.8376 11.7610 -31 -8 -3 0.1864 -2.2061 -31 -8 -2 -1.9365 9.0007 -31 -8 -1 -4.5441 7.5073 -31 -7 -7 -5.4454 -7.6164 -31 -7 -6 3.4207 0.7239 -31 -7 -5 2.1300 4.2684 -31 -7 -4 -4.3939 -6.5507 -31 -7 -3 -0.4142 -4.9173 -31 -7 -2 -3.7869 -2.9041 -31 -7 -1 -3.6754 7.9850 -31 -6 -9 -1.5129 3.4800 -31 -6 -8 -2.2585 3.4696 -31 -6 -7 -4.1510 3.8344 -31 -6 -6 8.5944 -7.7028 -31 -6 -5 7.4483 -2.8808 -31 -6 -4 -1.6647 -1.0609 -31 -6 -3 1.9345 -3.8958 -31 -6 -2 -8.4863 -0.5873 -31 -6 -1 -3.1019 4.7444 -31 -5 -10 -0.6405 -5.4380 -31 -5 -9 -4.2616 -0.2572 -31 -5 -8 9.7263 9.9961 -31 -5 -7 -6.0207 -0.1212 -31 -5 -6 -8.0686 2.3770 -31 -5 -5 0.3411 -1.2240 -31 -5 -4 1.2521 -5.2497 -31 -5 -3 11.7476 -0.7582 -31 -5 -2 -2.0289 -11.9334 -31 -5 -1 -15.5905 -2.9076 -31 -4 -11 -0.2821 -7.6401 -31 -4 -10 4.0607 0.4109 -31 -4 -9 -7.5115 -1.7116 -31 -4 -8 1.2356 13.1720 -31 -4 -7 7.1587 11.1733 -31 -4 -6 6.0887 -3.8010 -31 -4 -5 -0.6469 6.4551 -31 -4 -4 -8.2799 -4.9019 -31 -4 -3 -0.1058 -0.6592 -31 -4 -2 5.3628 1.3966 -31 -4 -1 -11.7484 -9.9282 -31 -3 -12 -6.9335 -2.7073 -31 -3 -11 -7.6147 -7.2542 -31 -3 -10 3.9693 -8.6528 -31 -3 -9 -2.4095 -4.5643 -31 -3 -8 -1.6657 -8.5330 -31 -3 -7 -4.5414 8.2857 -31 -3 -6 0.8989 7.9960 -31 -3 -5 8.7636 5.7377 -31 -3 -4 -0.2784 4.3867 -31 -3 -3 3.7829 5.9378 -31 -3 -2 2.8148 11.5177 -31 -3 -1 9.5012 -8.2743 -31 -2 -12 3.3303 4.5916 -31 -2 -11 -6.8102 1.9396 -31 -2 -10 4.5309 -10.4051 -31 -2 -9 -0.5381 -0.6546 -31 -2 -8 -11.8736 -1.8519 -31 -2 -7 -0.5804 -10.2438 -31 -2 -6 -2.5532 -2.1470 -31 -2 -5 1.7941 -3.5595 -31 -2 -4 -2.9729 0.4952 -31 -2 -3 3.5870 -2.9276 -31 -2 -2 1.9311 11.8139 -31 -2 -1 0.0428 11.1979 -31 -1 -13 -1.3322 -1.1183 -31 -1 -12 5.8408 4.4567 -31 -1 -11 0.3778 10.4186 -31 -1 -10 -1.3678 0.3802 -31 -1 -9 10.0276 -6.9710 -31 -1 -8 2.2838 6.6604 -31 -1 -7 -4.8484 -1.5654 -31 -1 -6 -6.2200 -2.9963 -31 -1 -5 -4.7725 0.0414 -31 -1 -4 -0.8183 -2.1471 -31 -1 -3 0.2478 -2.2888 -31 -1 -2 3.8354 -9.8959 -31 -1 -1 -4.1432 4.0050 -30 -10 -3 0.1636 -0.2766 -30 -10 -2 2.3206 6.5813 -30 -10 -1 5.2775 -2.3859 -30 -9 -7 3.7885 -13.7263 -30 -9 -6 -1.0124 5.6199 -30 -9 -5 1.9159 6.9791 -30 -9 -4 6.5729 -2.4584 -30 -9 -3 -0.2895 -2.9468 -30 -9 -2 -6.9715 4.8555 -30 -9 -1 -2.8447 7.0389 -30 -8 -10 -3.7511 0.9066 -30 -8 -9 1.7465 12.1387 -30 -8 -8 1.2501 7.8999 -30 -8 -7 -10.4565 -10.6796 -30 -8 -6 -5.6877 -14.7117 -30 -8 -5 2.5664 4.3130 -30 -8 -4 0.5806 4.3509 -30 -8 -3 9.3132 -1.7133 -30 -8 -2 3.8703 -0.7633 -30 -8 -1 -0.7953 2.2767 -30 -7 -11 5.8290 5.5784 -30 -7 -10 7.7921 -12.4035 -30 -7 -9 -3.2794 -3.8580 -30 -7 -8 1.7275 19.6494 -30 -7 -7 7.4222 2.2253 -30 -7 -6 -13.0581 -7.8548 -30 -7 -5 -5.3335 -5.1729 -30 -7 -4 -3.8437 -0.2656 -30 -7 -3 -7.2907 3.4828 -30 -7 -2 -0.5507 -1.2780 -30 -7 -1 -5.1511 -2.9226 -30 -6 -13 6.8279 4.3789 -30 -6 -12 -1.0575 2.2866 -30 -6 -11 -7.7040 -3.8679 -30 -6 -10 3.1463 1.9027 -30 -6 -9 15.4588 -10.2446 -30 -6 -8 -4.5868 7.7706 -30 -6 -7 8.4721 6.3880 -30 -6 -6 12.5175 -7.4527 -30 -6 -5 -13.5120 -1.9787 -30 -6 -4 2.2186 -4.5919 -30 -6 -3 0.1339 5.8560 -30 -6 -2 -6.6814 8.8320 -30 -6 -1 -22.3976 -3.6681 -30 -5 -14 -14.7975 5.9105 -30 -5 -13 0.6058 -0.8270 -30 -5 -12 8.3861 1.2345 -30 -5 -11 -4.4596 2.8411 -30 -5 -10 -24.3018 -0.0004 -30 -5 -9 -3.6086 -7.2965 -30 -5 -8 18.1894 2.1950 -30 -5 -7 -2.1029 8.6982 -30 -5 -6 12.2281 4.6802 -30 -5 -5 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-3.6964 29 2 16 13.8742 -22.6684 29 2 17 1.1152 -0.0907 29 2 18 -7.7017 4.3014 29 3 0 -0.5989 1.1378 29 3 1 7.8342 25.9884 29 3 2 10.6286 9.4724 29 3 3 -5.1371 -10.5145 29 3 4 -9.6615 -1.1941 29 3 5 9.4884 -9.6141 29 3 6 -11.5696 -6.4754 29 3 7 -6.6482 -15.8124 29 3 8 5.5688 -2.1233 29 3 9 -1.6601 -5.2989 29 3 10 10.8650 1.2618 29 3 11 -8.6082 13.4971 29 3 12 -7.6428 0.6214 29 3 13 10.8689 11.0385 29 3 14 7.6258 4.3005 29 3 15 -11.6388 6.9868 29 3 16 -3.4829 -0.4860 29 3 17 10.4731 -11.0887 29 3 18 -2.7606 5.7382 29 4 0 9.1565 -4.5471 29 4 1 -6.0386 0.3661 29 4 2 -0.4830 22.1785 29 4 3 12.0516 -0.3240 29 4 4 0.0142 5.7363 29 4 5 -3.8289 2.8835 29 4 6 -3.7992 6.3920 29 4 7 4.0680 1.5243 29 4 8 6.1037 -13.9177 29 4 9 -15.6678 -2.1803 29 4 10 2.3799 -10.7834 29 4 11 7.8840 -3.5794 29 4 12 -8.4041 1.2672 29 4 13 -2.6526 -2.0570 29 4 14 4.1813 7.9571 29 4 15 5.1717 1.2281 29 4 16 -8.4186 3.3056 29 4 17 2.5941 1.8100 29 5 0 10.0095 -1.7792 29 5 1 1.9374 -12.0439 29 5 2 -4.4530 1.8141 29 5 3 5.4157 3.9576 29 5 4 -3.3030 0.9636 29 5 5 9.3261 4.7217 29 5 6 2.5853 -4.2977 29 5 7 -9.0463 6.7607 29 5 8 8.1301 3.9416 29 5 9 -3.2912 -5.2798 29 5 10 -4.9722 2.6913 29 5 11 6.3486 -0.2787 29 5 12 -5.9135 -1.8317 29 5 13 6.6312 -3.5904 29 5 14 0.7366 -3.2393 29 5 15 -6.4682 1.0482 29 5 16 0.2519 -0.5048 29 6 0 3.1986 4.5681 29 6 1 -0.8410 -3.1099 29 6 2 -13.4591 -3.3722 29 6 3 1.4384 2.7193 29 6 4 1.4083 1.5010 29 6 5 -1.8742 -0.2426 29 6 6 9.4281 1.9080 29 6 7 2.4521 -1.4778 29 6 8 3.0579 0.4062 29 6 9 -0.8276 1.5861 29 6 10 -8.2234 -6.9071 29 6 11 2.6655 0.6955 29 6 12 -1.2878 3.6179 29 6 13 -3.0758 -6.0688 29 6 14 13.5360 -2.3213 29 6 15 -2.9211 6.0704 29 6 16 -9.2052 4.1217 29 7 0 14.4215 1.5998 29 7 1 7.2850 -6.0908 29 7 2 -11.6188 -2.8311 29 7 3 -11.0456 4.1114 29 7 4 0.4463 1.6428 29 7 5 2.0981 3.3580 29 7 6 -0.3565 1.0675 29 7 7 -8.5324 5.4767 29 7 8 12.5519 -4.0851 29 7 9 6.1686 3.1377 29 7 10 -8.8278 9.8270 29 7 11 3.9406 -5.9566 29 7 12 -1.3634 -5.0731 29 7 13 -6.8304 -2.6795 29 7 14 -1.2343 -5.8650 29 7 15 10.3288 -3.0120 29 8 0 9.8718 -3.8786 29 8 1 7.9525 0.0272 29 8 2 -1.0167 -15.1454 29 8 3 -10.5030 -0.4094 29 8 4 -1.2106 -3.8811 29 8 5 -5.3342 0.6004 29 8 6 7.2655 -1.8882 29 8 7 6.1863 -0.4964 29 8 8 -9.6573 6.6817 29 8 9 6.7812 -2.2899 29 8 10 -6.0558 8.6160 29 8 11 1.7110 8.0729 29 8 12 8.3576 -0.6440 29 8 13 -8.8986 -1.7539 29 9 0 4.0030 -0.6394 29 9 1 7.7956 12.5606 29 9 2 6.6726 1.0210 29 9 3 -2.3212 -3.1130 29 9 4 -5.7646 1.8163 29 9 5 -2.0967 -10.3302 29 9 6 -13.2515 -4.6694 29 9 7 7.3521 -7.4792 29 9 8 12.0334 -0.2071 29 9 9 -1.4919 -4.5787 29 9 10 -2.2912 -1.6909 29 9 11 -5.3146 11.2043 29 9 12 5.4102 6.7183 29 10 0 -1.3260 2.0153 29 10 1 2.7470 -2.6376 29 10 2 4.3189 10.4270 29 10 3 2.3839 1.0353 29 10 4 -3.8394 12.0898 29 10 5 2.5327 5.9603 29 10 6 -2.0988 -5.0319 29 10 7 -10.2818 0.3251 29 10 8 1.5305 -3.1419 29 10 9 10.0913 -10.4052 29 11 0 -0.5476 -0.3737 29 11 1 3.4120 -7.1125 29 11 2 -1.4110 1.9456 29 11 3 3.4152 -0.3950 29 11 4 5.8112 -8.0591 29 11 5 -0.1720 13.1212 29 11 6 -7.2907 6.9260 30 0 0 -8.1533 1.6728 30 0 1 -2.4136 6.7295 30 0 2 -5.9122 -4.0199 30 0 3 -20.3417 -14.2531 30 0 4 4.8639 -7.7265 30 0 5 -5.8048 2.7258 30 0 6 2.5197 -1.0929 30 0 7 4.1549 12.4042 30 0 8 4.8824 2.5499 30 0 9 15.9465 -2.3397 30 0 10 4.3489 5.3242 30 0 11 10.9384 -4.9979 30 0 12 -0.6127 -0.9163 30 0 14 -13.1614 -6.2290 30 0 15 -13.4072 -4.6357 30 0 16 3.3820 5.6639 30 1 0 15.1096 -0.4053 30 1 1 0.6735 4.3694 30 1 2 9.9116 4.3979 30 1 3 -8.6398 2.7888 30 1 4 -12.5758 -5.3740 30 1 5 -3.6974 -3.0961 30 1 6 -10.6353 -5.1036 30 1 7 -0.9345 2.2115 30 1 8 -7.5298 6.5809 30 1 9 3.1042 -8.3302 30 1 10 6.2370 3.1398 30 1 11 5.8113 3.5545 30 1 12 9.1256 -2.6283 30 1 13 1.4804 3.2256 30 1 14 10.4256 5.9686 30 1 15 -5.1191 -4.5762 30 1 16 -3.8627 -3.0682 30 2 0 3.5582 -3.3770 30 2 1 8.4527 0.5213 30 2 2 3.2906 -0.2748 30 2 3 10.0945 -2.9210 30 2 4 2.5485 2.8995 30 2 5 1.8936 1.0564 30 2 6 -6.6307 -6.5923 30 2 7 -7.3776 2.1450 30 2 8 -1.9206 12.7880 30 2 9 -6.4377 -7.2323 30 2 10 0.1335 -4.2673 30 2 11 1.8339 7.9687 30 2 12 5.7461 -2.0036 30 2 13 -2.8784 -6.2279 30 2 14 -3.6937 3.2715 30 2 15 8.3412 7.9542 30 3 0 5.8301 -0.2888 30 3 1 -3.1488 -2.3277 30 3 2 0.6545 2.6608 30 3 3 6.0361 -4.9472 30 3 4 -7.6545 -14.7467 30 3 5 -3.9875 12.1606 30 3 6 10.3961 6.2096 30 3 7 2.1277 -11.4864 30 3 8 -10.3294 5.4674 30 3 9 -5.4575 -0.7570 30 3 10 4.0112 -5.7047 30 3 11 6.3520 5.9510 30 3 12 -2.5246 4.2481 30 3 13 1.5614 0.2338 30 3 14 4.2838 -2.4603 30 3 15 -2.7973 1.9232 30 4 0 2.3929 2.0991 30 4 1 14.7508 -0.3446 30 4 2 -3.2865 -1.4983 30 4 3 8.0595 16.4875 30 4 4 8.1592 -7.6093 30 4 5 -1.1334 -17.2120 30 4 6 -6.2595 6.2355 30 4 7 7.1197 -5.6670 30 4 8 -1.8979 5.8523 30 4 9 -21.8985 7.9990 30 4 10 -7.4280 -11.6727 30 4 11 9.1897 -2.7725 30 4 12 9.2359 5.0552 30 4 13 -6.5909 0.4014 30 4 14 0.9336 -0.6339 30 5 0 -24.4975 0.6272 30 5 1 3.6588 -1.4919 30 5 2 4.4243 -15.0055 30 5 3 2.0423 5.0685 30 5 4 -2.4767 21.2308 30 5 5 8.4641 -0.5171 30 5 6 12.2281 -4.6802 30 5 7 -2.1029 -8.6982 30 5 8 18.1894 -2.1950 30 5 9 -3.6086 7.2965 30 5 10 -24.3018 0.0004 30 5 11 -4.4596 -2.8411 30 5 12 8.3861 -1.2345 30 5 13 0.6058 0.8270 30 5 14 -14.7975 -5.9105 30 6 0 -6.4690 0.6844 30 6 1 -22.3976 3.6681 30 6 2 -6.6814 -8.8320 30 6 3 0.1339 -5.8560 30 6 4 2.2186 4.5919 30 6 5 -13.5120 1.9787 30 6 6 12.5175 7.4527 30 6 7 8.4721 -6.3880 30 6 8 -4.5868 -7.7706 30 6 9 15.4588 10.2446 30 6 10 3.1463 -1.9027 30 6 11 -7.7040 3.8679 30 6 12 -1.0575 -2.2866 30 6 13 6.8279 -4.3789 30 7 0 18.7282 -0.4207 30 7 1 -5.1511 2.9226 30 7 2 -0.5507 1.2780 30 7 3 -7.2907 -3.4828 30 7 4 -3.8437 0.2656 30 7 5 -5.3335 5.1729 30 7 6 -13.0581 7.8548 30 7 7 7.4222 -2.2253 30 7 8 1.7275 -19.6494 30 7 9 -3.2794 3.8580 30 7 10 7.7921 12.4035 30 7 11 5.8290 -5.5784 30 8 0 3.1208 -2.6506 30 8 1 -0.7953 -2.2767 30 8 2 3.8703 0.7633 30 8 3 9.3132 1.7133 30 8 4 0.5806 -4.3509 30 8 5 2.5664 -4.3130 30 8 6 -5.6877 14.7117 30 8 7 -10.4565 10.6796 30 8 8 1.2501 -7.8999 30 8 9 1.7465 -12.1387 30 8 10 -3.7511 -0.9066 30 9 0 6.3648 1.1748 30 9 1 -2.8447 -7.0389 30 9 2 -6.9715 -4.8555 30 9 3 -0.2895 2.9468 30 9 4 6.5729 2.4584 30 9 5 1.9159 -6.9791 30 9 6 -1.0124 -5.6199 30 9 7 3.7885 13.7263 30 10 0 -1.7733 4.8393 30 10 1 5.2775 2.3859 30 10 2 2.3206 -6.5813 30 10 3 0.1636 0.2766 31 1 0 0.8384 -0.5432 31 1 1 -4.1432 -4.0050 31 1 2 3.8354 9.8959 31 1 3 0.2478 2.2888 31 1 4 -0.8183 2.1471 31 1 5 -4.7725 -0.0414 31 1 6 -6.2200 2.9963 31 1 7 -4.8484 1.5654 31 1 8 2.2838 -6.6604 31 1 9 10.0276 6.9710 31 1 10 -1.3678 -0.3802 31 1 11 0.3778 -10.4186 31 1 12 5.8408 -4.4567 31 1 13 -1.3322 1.1183 31 2 0 13.2317 -1.7386 31 2 1 0.0428 -11.1979 31 2 2 1.9311 -11.8139 31 2 3 3.5870 2.9276 31 2 4 -2.9729 -0.4952 31 2 5 1.7941 3.5595 31 2 6 -2.5532 2.1470 31 2 7 -0.5804 10.2438 31 2 8 -11.8736 1.8519 31 2 9 -0.5381 0.6546 31 2 10 4.5309 10.4051 31 2 11 -6.8102 -1.9396 31 2 12 3.3303 -4.5916 31 3 0 -9.6604 3.0097 31 3 1 9.5012 8.2743 31 3 2 2.8148 -11.5177 31 3 3 3.7829 -5.9378 31 3 4 -0.2784 -4.3867 31 3 5 8.7636 -5.7377 31 3 6 0.8989 -7.9960 31 3 7 -4.5414 -8.2857 31 3 8 -1.6657 8.5330 31 3 9 -2.4095 4.5643 31 3 10 3.9693 8.6528 31 3 11 -7.6147 7.2542 31 3 12 -6.9335 2.7073 31 4 0 -10.2819 3.6217 31 4 1 -11.7484 9.9282 31 4 2 5.3628 -1.3966 31 4 3 -0.1058 0.6592 31 4 4 -8.2799 4.9019 31 4 5 -0.6469 -6.4551 31 4 6 6.0887 3.8010 31 4 7 7.1587 -11.1733 31 4 8 1.2356 -13.1720 31 4 9 -7.5115 1.7116 31 4 10 4.0607 -0.4109 31 4 11 -0.2821 7.6401 31 5 0 11.1661 -2.8387 31 5 1 -15.5905 2.9076 31 5 2 -2.0289 11.9334 31 5 3 11.7476 0.7582 31 5 4 1.2521 5.2497 31 5 5 0.3411 1.2240 31 5 6 -8.0686 -2.3770 31 5 7 -6.0207 0.1212 31 5 8 9.7263 -9.9961 31 5 9 -4.2616 0.2572 31 5 10 -0.6405 5.4380 31 6 0 13.1596 -3.9491 31 6 1 -3.1019 -4.7444 31 6 2 -8.4863 0.5873 31 6 3 1.9345 3.8958 31 6 4 -1.6647 1.0609 31 6 5 7.4483 2.8808 31 6 6 8.5944 7.7028 31 6 7 -4.1510 -3.8344 31 6 8 -2.2585 -3.4696 31 6 9 -1.5129 -3.4800 31 7 0 1.0540 2.6005 31 7 1 -3.6754 -7.9850 31 7 2 -3.7869 2.9041 31 7 3 -0.4142 4.9173 31 7 4 -4.3939 6.5507 31 7 5 2.1300 -4.2684 31 7 6 3.4207 -0.7239 31 7 7 -5.4454 7.6164 31 8 0 7.4732 3.2369 31 8 1 -4.5441 -7.5073 31 8 2 -1.9365 -9.0007 31 8 3 0.1864 2.2061 32 0 0 -10.2341 -0.4082 32 0 1 4.8376 -11.7610 32 0 2 -4.8137 -4.2478 32 0 3 -2.8628 0.6467 32 0 4 3.0607 2.7184 32 0 5 11.3422 4.2657 32 0 6 16.5417 1.0035 32 0 7 -11.6384 13.1474 32 0 8 -2.6344 2.6662 32 1 0 -10.5435 3.0141 32 1 1 -5.0109 1.9887 32 1 2 6.2641 -10.1032 32 1 3 -5.4298 -5.0811 32 1 4 -10.0979 -8.3215 32 1 5 -5.8985 1.7741 32 1 6 10.4777 -2.1623 32 1 7 6.7693 -0.3417 32 1 8 -7.3778 7.2754 32 2 0 2.5580 1.6368 32 2 1 -8.5046 5.5152 32 2 2 -1.0584 2.9736 32 2 3 3.8231 3.3005 32 2 4 0.4380 -1.9702 32 2 5 -1.1763 -7.9562 32 2 6 -2.6481 -2.1370 32 2 7 -4.2085 -0.8278 32 2 8 -2.9465 1.9706 32 3 0 16.4742 -2.2876 32 3 1 -2.4174 -2.5760 32 3 2 -6.9481 -2.0810 32 3 3 0.2818 3.1051 32 3 4 -1.9036 -2.1306 32 3 5 1.3361 1.2337 32 3 6 6.4531 0.3543 32 3 7 -3.3955 -1.4429 32 4 0 6.0520 -1.0723 32 4 1 7.6507 1.0044 32 4 2 -2.1756 3.0763 32 4 3 -3.4647 9.7102 32 4 4 3.8818 -7.8993 32 4 5 3.9483 -12.0203 32 4 6 -0.9892 1.9916 32 5 0 -9.6649 0.8238 32 5 1 7.4330 -3.9780 32 5 2 12.6936 -3.5089 32 5 3 -2.2086 11.9744 32 5 4 -16.3580 12.1534 0 0 0 0.0 0.0 ; _shelx_fab_checksum 5026 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, 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 0.2120 0.2999 0.5584 0.02171(10) Uani 1 1 d . . . . . Ir2 Ir 0.18382(2) 0.70618(2) 0.43507(2) 0.02068(10) Uani 1 1 d . . . . . Cl04 Cl -0.01876(13) 0.2646(2) 0.64078(12) 0.0572(10) Uani 1 1 d . . . . . Cl06 Cl 0.09601(15) 0.1767(2) 0.61693(13) 0.0655(11) Uani 1 1 d . . . . . Cl07 Cl 0.42345(15) 0.7117(2) 0.36740(13) 0.0651(11) Uani 1 1 d . . . . . Cl08 Cl 0.10304(18) 0.0905(2) 0.68343(14) 0.0781(13) Uani 1 1 d . . . . . Cl09 Cl 0.31233(18) 0.8177(3) 0.36891(14) 0.0798(13) Uani 1 1 d . . . . . Cl0A Cl 0.37476(19) 0.8762(3) 0.31039(16) 0.0922(15) Uani 1 1 d . . . . . O00C O 0.4126(3) 0.6822(4) 0.5068(2) 0.0272(18) Uani 1 1 d . . . . . N4 N 0.2276(3) 0.2024(4) 0.5467(2) 0.023(2) Uani 1 1 d . . . . . O00E O -0.0923(3) 0.4350(4) 0.4651(2) 0.0292(18) Uani 1 1 d . . . . . O00F O -0.0198(3) 0.3208(3) 0.4954(2) 0.0242(17) Uani 1 1 d . . . . . N5 N 0.1119(3) 0.6891(4) 0.4329(4) 0.027(2) Uani 1 1 d . . . . . O00H O 0.4900(2) 0.5624(4) 0.5290(2) 0.0283(18) Uani 1 1 d . . . . . O00J O 0.0355(3) 0.4257(4) 0.4387(3) 0.0367(19) Uani 1 1 d . . . . . N8 N 0.1908(3) 0.7515(4) 0.3782(3) 0.024(2) Uani 1 1 d . . . . . O00L O 0.3692(3) 0.5847(4) 0.5642(2) 0.036(2) Uani 1 1 d . . . . . N1 N 0.2836(3) 0.3176(3) 0.5594(4) 0.0222(18) Uani 1 1 d . . . . . N6 N 0.2573(3) 0.7060(4) 0.4407(3) 0.021(2) Uani 1 1 d . . . . . O00O O 0.4281(3) 0.4468(3) 0.5784(2) 0.0267(17) Uani 1 1 d . . . . . N00P N 0.2881(3) 0.7496(4) 0.4557(3) 0.023(2) Uani 1 1 d . . . . . N3 N 0.2083(3) 0.2612(4) 0.6162(3) 0.024(2) Uani 1 1 d . . . . . O00R O -0.0316(3) 0.5591(3) 0.4177(2) 0.0267(17) Uani 1 1 d . . . . . N00S N 0.3153(4) 0.3199(5) 0.5898(3) 0.029(2) Uani 1 1 d . . . . . N7 N 0.1701(3) 0.8040(4) 0.4483(3) 0.025(2) Uani 1 1 d . . . . . N00U N 0.3316(3) 0.7201(4) 0.4512(3) 0.023(2) Uani 1 1 d . . . . . N00V N 0.0388(3) 0.6670(5) 0.4187(3) 0.033(3) Uani 1 1 d . . . . . N00W N 0.3569(3) 0.3383(4) 0.5728(3) 0.026(2) Uani 1 1 d . . . . . N2 N 0.1378(3) 0.2972(4) 0.5543(3) 0.021(2) Uani 1 1 d . . . . . C00Y C 0.2180(4) 0.1960(5) 0.6178(3) 0.024(2) Uani 1 1 d . . . . . N00Z N 0.0633(3) 0.2799(4) 0.5476(3) 0.027(2) Uani 1 1 d . . . . . C010 C 0.2803(4) 0.6531(5) 0.4289(3) 0.024(2) Uani 1 1 d . . . . . N011 N 0.1075(3) 0.2549(4) 0.5396(3) 0.026(2) Uani 1 1 d . . . . . C012 C 0.2391(4) 0.1746(5) 0.5131(3) 0.022(2) Uani 1 1 d . . . . . H012 H 0.2376 0.1989 0.4894 0.027 Uiso 1 1 calc R . . . . C013 C -0.1225(4) 0.3074(6) 0.4748(3) 0.029(3) Uani 1 1 d . . . . . H01A H -0.1451 0.2742 0.4845 0.035 Uiso 1 1 calc R . . . . H01B H -0.1093 0.3301 0.4982 0.035 Uiso 1 1 calc R . . . . C014 C 0.2723(4) 0.0074(5) 0.5389(4) 0.030(3) Uani 1 1 d . . . . . C016 C 0.4185(4) 0.7169(5) 0.4698(3) 0.025(3) Uani 1 1 d . . . . . H01C H 0.4237 0.6863 0.4479 0.030 Uiso 1 1 calc R . . . . H01D H 0.4478 0.7438 0.4718 0.030 Uiso 1 1 calc R . . . . C017 C 0.3392(4) 0.7167(5) 0.5642(4) 0.031(3) Uani 1 1 d . . . . . H01E H 0.3335 0.6969 0.5380 0.037 Uiso 1 1 calc R . . . . H01F H 0.3183 0.7548 0.5662 0.037 Uiso 1 1 calc R . . . . C018 C -0.1495(4) 0.3532(5) 0.4485(3) 0.021(2) Uani 1 1 d . . . . . C019 C 0.3922(4) 0.7366(5) 0.5674(3) 0.028(3) Uani 1 1 d . . . . . C2 C 0.1949(4) 0.3867(6) 0.5788(3) 0.027(3) Uani 1 1 d . . . . . C01B C 0.3758(3) 0.7581(5) 0.4597(4) 0.026(3) Uani 1 1 d . . . . . H01G H 0.3692 0.7870 0.4823 0.031 Uiso 1 1 calc R . . . . H01H H 0.3838 0.7843 0.4362 0.031 Uiso 1 1 calc R . . . . C01C C 0.2340(4) 0.0655(6) 0.6161(4) 0.035(3) Uani 1 1 d . . . . . H01I H 0.2376 0.0207 0.6158 0.042 Uiso 1 1 calc R . . . . C01D C 0.2534(4) 0.1116(6) 0.5102(3) 0.029(3) Uani 1 1 d . . . . . H01J H 0.2627 0.0949 0.4851 0.035 Uiso 1 1 calc R . . . . N01E N 0.0802(3) 0.6881(4) 0.4023(3) 0.025(2) Uani 1 1 d . . . . . C01F C -0.1891(4) 0.3342(5) 0.4262(3) 0.025(3) Uani 1 1 d . . . . . H01K H -0.2006 0.2919 0.4287 0.029 Uiso 1 1 calc R . . . . C01G C 0.4272(4) 0.7158(5) 0.5401(3) 0.021(2) Uani 1 1 d . . . . . C4 C 0.1999(4) 0.6179(6) 0.4133(3) 0.027(3) Uani 1 1 d . . . . . C01I C -0.1959(4) 0.4367(5) 0.3962(3) 0.025(2) Uani 1 1 d . . . . . H01L H -0.2118 0.4652 0.3786 0.030 Uiso 1 1 calc R . . . . C1 C 0.2235(4) 0.3268(5) 0.5009(4) 0.028(3) Uani 1 1 d . . . . . C3 C 0.1726(4) 0.6760(5) 0.4918(3) 0.021(2) Uani 1 1 d . . . . . C01L C 0.3048(4) 0.3346(5) 0.5245(4) 0.029(3) Uani 1 1 d . . . . . C01M C 0.3292(4) 0.6637(5) 0.4355(4) 0.026(2) Uani 1 1 d . . . . . H01M H 0.3554 0.6359 0.4297 0.031 Uiso 1 1 calc R . . . . C01N C 0.2991(4) 0.6887(6) 0.6303(3) 0.029(3) Uani 1 1 d . . . . . H01N H 0.2880 0.7313 0.6313 0.035 Uiso 1 1 calc R . . . . C01O C 0.2044(4) 0.3430(5) 0.4307(4) 0.033(3) Uani 1 1 d . . . . . H01O H 0.1811 0.3446 0.4100 0.040 Uiso 1 1 calc R . . . . C01P C 0.1558(4) 0.8288(5) 0.4827(3) 0.023(2) Uani 1 1 d . . . . . H01P H 0.1543 0.8017 0.5053 0.027 Uiso 1 1 calc R . . . . C01Q C 0.3056(5) -0.0186(6) 0.5676(4) 0.044(3) Uani 1 1 d . . . . . H01Q H 0.3160 0.0065 0.5895 0.052 Uiso 1 1 calc R . . . . C01R C 0.2880(4) 0.6496(6) 0.6617(3) 0.025(2) Uani 1 1 d . . . . . C01S C 0.3254(4) 0.6698(6) 0.5972(3) 0.026(3) Uani 1 1 d . . . . . C01T C -0.2130(4) 0.3758(6) 0.3996(3) 0.027(3) Uani 1 1 d . . . . . C01U C 0.0430(4) 0.6553(6) 0.4566(4) 0.031(3) Uani 1 1 d . . . . . H01U H 0.0182 0.6402 0.4738 0.037 Uiso 1 1 calc R . . . . C01V C 0.1864(4) 0.8162(6) 0.3798(4) 0.035(3) Uani 1 1 d . . . . . C01W C 0.0907(4) 0.6690(5) 0.4671(3) 0.022(2) Uani 1 1 d . . . . . C01X C -0.0242(4) 0.2844(5) 0.5302(3) 0.028(3) Uani 1 1 d . . . . . H01R H -0.0532 0.2568 0.5278 0.034 Uiso 1 1 calc R . . . . H01S H -0.0295 0.3131 0.5530 0.034 Uiso 1 1 calc R . . . . C01Y C 0.2180(4) 0.1623(5) 0.6532(3) 0.026(3) Uani 1 1 d . . . . . C01Z C 0.1278(4) 0.9993(5) 0.4615(4) 0.031(3) Uani 1 1 d . . . . . C020 C 0.4761(4) 0.7262(5) 0.5479(3) 0.023(2) Uani 1 1 d . . . . . C021 C -0.0812(4) 0.2768(5) 0.4516(3) 0.025(2) Uani 1 1 d . . . . . C022 C 0.1452(4) 0.9333(5) 0.4563(3) 0.025(2) Uani 1 1 d . . . . . C023 C -0.0910(5) 0.2392(5) 0.4183(3) 0.032(3) Uani 1 1 d . . . . . H023 H -0.1239 0.2296 0.4123 0.039 Uiso 1 1 calc R . . . . C024 C 0.2019(4) 0.7253(6) 0.3443(4) 0.032(3) Uani 1 1 d . . . . . H024 H 0.2052 0.6805 0.3437 0.039 Uiso 1 1 calc R . . . . C025 C 0.5444(4) 0.6463(5) 0.5487(3) 0.025(3) Uani 1 1 d . . . . . C026 C -0.1557(4) 0.4579(5) 0.4179(3) 0.027(3) Uani 1 1 d . . . . . C027 C 0.0710(4) 0.3353(6) 0.4055(3) 0.029(3) Uani 1 1 d . . . . . C028 C 0.2867(5) 0.3491(5) 0.4516(3) 0.031(3) Uani 1 1 d . . . . . H028 H 0.3202 0.3544 0.4456 0.037 Uiso 1 1 calc R . . . . C029 C 0.0570(4) 0.2901(6) 0.4376(5) 0.043(3) Uani 1 1 d . . . . . H02A H 0.0620 0.3103 0.4638 0.052 Uiso 1 1 calc R . . . . H02B H 0.0781 0.2522 0.4362 0.052 Uiso 1 1 calc R . . . . C02A C 0.2603(4) -0.0290(6) 0.5058(4) 0.034(3) Uani 1 1 d . . . . . H02C H 0.2392 -0.0124 0.4860 0.041 Uiso 1 1 calc R . . . . C02B C -0.1331(4) 0.4155(5) 0.4445(3) 0.024(3) Uani 1 1 d . . . . . C02C C 0.2680(4) 0.5480(5) 0.3957(4) 0.031(3) Uani 1 1 d . . . . . H02D H 0.3017 0.5388 0.3963 0.037 Uiso 1 1 calc R . . . . C02D C 0.2052(4) 0.6671(6) 0.5224(3) 0.029(3) Uani 1 1 d . . . . . H02E H 0.2389 0.6725 0.5172 0.035 Uiso 1 1 calc R . . . . C02E C 0.1224(4) 0.6633(5) 0.5008(3) 0.023(2) Uani 1 1 d . . . . . C02F C 0.4072(4) 0.7710(6) 0.6002(4) 0.032(3) Uani 1 1 d . . . . . H02F H 0.3839 0.7841 0.6193 0.039 Uiso 1 1 calc R . . . . C02G C 0.2276(4) 0.1637(5) 0.5809(3) 0.025(2) Uani 1 1 d . . . . . C02H C 0.2094(4) 0.1960(6) 0.6890(3) 0.032(3) Uani 1 1 d . . . . . C02I C 0.2500(4) 0.6047(5) 0.4123(3) 0.028(3) Uani 1 1 d . . . . . C02J C 0.2723(4) 0.3365(5) 0.4909(3) 0.021(2) Uani 1 1 d . . . . . C02K C 0.1735(4) 0.8436(5) 0.4171(3) 0.022(2) Uani 1 1 d . . . . . C02L C 0.2093(4) 0.7582(6) 0.3083(3) 0.032(3) Uani 1 1 d . . . . . H02L H 0.2153 0.7361 0.2841 0.039 Uiso 1 1 calc R . . . . C02M C 0.1394(4) 1.0332(6) 0.4963(4) 0.033(3) Uani 1 1 d . . . . . H02M H 0.1589 1.0144 0.5163 0.040 Uiso 1 1 calc R . . . . C02N C 0.2260(5) 0.4372(5) 0.5912(3) 0.029(3) Uani 1 1 d . . . . . H02N H 0.2598 0.4344 0.5861 0.034 Uiso 1 1 calc R . . . . C02O C 0.3049(4) 0.5885(6) 0.6599(3) 0.028(3) Uani 1 1 d . . . . . H02O H 0.2984 0.5609 0.6816 0.034 Uiso 1 1 calc R . . . . C02P C 0.2532(5) 0.3539(6) 0.4223(4) 0.039(3) Uani 1 1 d . . . . . H02P H 0.2629 0.3648 0.3960 0.047 Uiso 1 1 calc R . . . . C02Q C 0.2076(5) 0.8232(6) 0.3094(4) 0.038(3) Uani 1 1 d . . . . . C02R C 0.5166(4) 0.6933(5) 0.5230(3) 0.025(3) Uani 1 1 d . . . . . H02G H 0.5019 0.6709 0.5001 0.030 Uiso 1 1 calc R . . . . H02H H 0.5392 0.7257 0.5125 0.030 Uiso 1 1 calc R . . . . C02S C 0.1727(5) 0.9461(6) 0.3842(4) 0.043(4) Uani 1 1 d . . . . . H02S H 0.1691 0.9908 0.3855 0.051 Uiso 1 1 calc R . . . . C02T C 0.2795(6) 0.5072(7) 0.4939(4) 0.051(4) Uani 1 1 d . . . . . H02I H 0.3011 0.4982 0.4715 0.076 Uiso 1 1 calc GR . . . . H02J H 0.2599 0.5448 0.4879 0.076 Uiso 1 1 calc GR . . . . H02K H 0.2581 0.4708 0.4984 0.076 Uiso 1 1 calc GR . . . . C02U C 0.4417(4) 0.4782(6) 0.6135(3) 0.028(3) Uani 1 1 d . . . . . C02V C 0.2615(5) 0.7439(7) 0.7039(4) 0.045(3) Uani 1 1 d . . . . . H02Q H 0.2955 0.7540 0.7100 0.067 Uiso 1 1 calc GR . . . . H02R H 0.2409 0.7565 0.7262 0.067 Uiso 1 1 calc GR . . . . H02T H 0.2516 0.7670 0.6799 0.067 Uiso 1 1 calc GR . . . . C02W C -0.2368(5) 0.2932(6) 0.3499(4) 0.0396(19) Uani 1 1 d . . . . . H02U H -0.2057 0.3034 0.3374 0.059 Uiso 1 1 calc GR . . . . H02V H -0.2608 0.2832 0.3293 0.059 Uiso 1 1 calc GR . . . . H02W H -0.2328 0.2565 0.3675 0.059 Uiso 1 1 calc GR . . . . C02Y C 0.1144(4) 0.3474(5) 0.5709(3) 0.026(3) Uani 1 1 d . . . . . C02Z C 0.4900(4) 0.7627(6) 0.5794(4) 0.032(3) Uani 1 1 d . . . . . H02Z H 0.5234 0.7715 0.5834 0.039 Uiso 1 1 calc R . . . . C030 C 0.2244(4) 0.0937(6) 0.6511(3) 0.031(3) Uani 1 1 d . . . . . H030 H 0.2217 0.0689 0.6746 0.038 Uiso 1 1 calc R . . . . C031 C 0.0659(5) 0.3362(6) 0.5666(4) 0.038(3) Uani 1 1 d . . . . . H031 H 0.0398 0.3623 0.5751 0.046 Uiso 1 1 calc R . . . . C032 C 0.4064(4) 0.5002(6) 0.6391(3) 0.029(3) Uani 1 1 d . . . . . C033 C 0.1596(5) 0.4967(6) 0.6191(4) 0.039(3) Uani 1 1 d . . . . . H033 H 0.1482 0.5327 0.6333 0.047 Uiso 1 1 calc R . . . . C035 C -0.1312(4) 0.5209(5) 0.4084(4) 0.030(3) Uani 1 1 d . . . . . H03A H -0.1163 0.5388 0.4327 0.036 Uiso 1 1 calc R . . . . H03B H -0.1554 0.5515 0.3981 0.036 Uiso 1 1 calc R . . . . C036 C 0.1432(4) 0.8903(5) 0.4877(3) 0.022(2) Uani 1 1 d . . . . . H036 H 0.1328 0.9044 0.5131 0.027 Uiso 1 1 calc R . . . . C037 C 0.4712(5) 0.8281(7) 0.6416(4) 0.044(3) Uani 1 1 d . . . . . C038 C 0.0195(4) 0.2434(6) 0.5385(4) 0.033(3) Uani 1 1 d . . . . . H03C H 0.0121 0.2152 0.5613 0.039 Uiso 1 1 calc R . . . . H03D H 0.0258 0.2163 0.5151 0.039 Uiso 1 1 calc R . . . . C039 C 0.5306(4) 0.5842(5) 0.5522(3) 0.028(3) Uani 1 1 d . . . . . C03A C 0.1078(4) 0.6479(6) 0.5388(4) 0.034(3) Uani 1 1 d . . . . . H03E H 0.0744 0.6411 0.5443 0.041 Uiso 1 1 calc R . . . . C03B C 0.1934(5) 0.8537(6) 0.3450(3) 0.031(3) Uani 1 1 d . . . . . C03C C 0.4561(4) 0.7872(5) 0.6058(3) 0.028(3) Uani 1 1 d . . . . . C03D C -0.0446(4) 0.6243(5) 0.4125(4) 0.034(3) Uani 1 1 d . . . . . H03F H -0.0522 0.6428 0.4389 0.041 Uiso 1 1 calc R . . . . H03G H -0.0743 0.6267 0.3960 0.041 Uiso 1 1 calc R . . . . C03E C -0.2543(4) 0.3500(6) 0.3741(4) 0.027(3) Uani 1 1 d . . . . . C03F C 0.6110(4) 0.6266(6) 0.5950(3) 0.031(3) Uani 1 1 d . . . . . C03G C 0.1908(4) 0.6507(5) 0.5603(4) 0.031(3) Uani 1 1 d . . . . . H03H H 0.2145 0.6451 0.5805 0.038 Uiso 1 1 calc R . . . . C03H C 0.1464(4) 0.3977(6) 0.5859(3) 0.030(3) Uani 1 1 d . . . . . C03I C 0.2541(4) 0.0733(5) 0.5433(3) 0.022(2) Uani 1 1 d . . . . . C03J C 0.3533(4) 0.3471(6) 0.5330(3) 0.027(3) Uani 1 1 d . . . . . H03J H 0.3782 0.3591 0.5150 0.033 Uiso 1 1 calc R . . . . C03K C -0.0042(4) 0.6642(6) 0.3927(4) 0.042(3) Uani 1 1 d . . . . . H03I H 0.0048 0.6450 0.3668 0.050 Uiso 1 1 calc R . . . . H03K H -0.0163 0.7077 0.3876 0.050 Uiso 1 1 calc R . . . . C03L C 0.2135(6) 0.1639(6) 0.7289(3) 0.047(4) Uani 1 1 d . . . . . C03M C 0.1280(5) 0.4502(6) 0.6066(3) 0.034(3) Uani 1 1 d . . . . . H03M H 0.0943 0.4536 0.6120 0.041 Uiso 1 1 calc R . . . . C03N C 0.5931(4) 0.5644(5) 0.5991(4) 0.034(3) Uani 1 1 d . . . . . H03N H 0.6098 0.5361 0.6163 0.040 Uiso 1 1 calc R . . . . C03O C 0.0042(4) 0.2698(5) 0.4336(4) 0.031(2) Uani 1 1 d . . . . . C03P C 0.2390(4) 0.0988(6) 0.5796(3) 0.026(3) Uani 1 1 d . . . . . C03Q C 0.3315(4) 0.5646(6) 0.6272(3) 0.029(3) Uani 1 1 d . . . . . C03R C -0.1060(5) 0.4624(7) 0.5033(4) 0.047(4) Uani 1 1 d . . . . . H03L H -0.1272 0.4324 0.5178 0.056 Uiso 1 1 calc R . . . . H03O H -0.1247 0.5019 0.4987 0.056 Uiso 1 1 calc R . . . . C03S C 0.2081(5) 0.4899(6) 0.6104(4) 0.039(3) Uani 1 1 d . . . . . H03S H 0.2300 0.5226 0.6179 0.047 Uiso 1 1 calc R . . . . C03T C 0.3531(4) 0.4989(6) 0.6283(4) 0.035(3) Uani 1 1 d . . . . . H03P H 0.3491 0.4787 0.6020 0.042 Uiso 1 1 calc R . . . . H03Q H 0.3353 0.4730 0.6481 0.042 Uiso 1 1 calc R . . . . C03U C 0.1224(5) 1.0933(7) 0.5008(4) 0.045(3) Uani 1 1 d . . . . . H03U H 0.1313 1.1164 0.5239 0.054 Uiso 1 1 calc R . . . . C03V C 0.5516(4) 0.5423(5) 0.5789(3) 0.026(3) Uani 1 1 d . . . . . C03W C 0.2795(6) -0.0906(6) 0.5017(4) 0.048(4) Uani 1 1 d . . . . . H03W H 0.2724 -0.1150 0.4786 0.057 Uiso 1 1 calc R . . . . C03X C 0.1864(5) 0.9200(6) 0.3500(4) 0.042(3) Uani 1 1 d . . . . . H03X H 0.1916 0.9469 0.3277 0.050 Uiso 1 1 calc R . . . . C03Y C 0.2001(4) 0.2900(6) 0.6503(4) 0.031(3) Uani 1 1 d . . . . . H03Y H 0.1935 0.3342 0.6498 0.038 Uiso 1 1 calc R . . . . C03Z C -0.0689(4) 0.4607(7) 0.3133(3) 0.039(3) Uani 1 1 d . . . . . C040 C 0.3407(4) 0.6068(6) 0.5958(3) 0.032(3) Uani 1 1 d . . . . . C041 C 0.5058(4) 0.5382(6) 0.4914(3) 0.030(3) Uani 1 1 d . . . . . H04A H 0.5261 0.5002 0.4957 0.036 Uiso 1 1 calc R . . . . H04B H 0.5259 0.5705 0.4778 0.036 Uiso 1 1 calc R . . . . C042 C 0.0584(4) 0.3999(6) 0.4053(3) 0.029(3) Uani 1 1 d . . . . . C043 C 0.6540(4) 0.6506(5) 0.6191(3) 0.039(3) Uani 1 1 d D . . . . C044 C 0.2004(5) 0.2605(6) 0.6859(4) 0.035(3) Uani 1 1 d . . . . . H044 H 0.1944 0.2845 0.7093 0.042 Uiso 1 1 calc R . . . . C045 C -0.0320(4) 0.2891(5) 0.4603(3) 0.028(3) Uani 1 1 d . . . . . C046 C 0.3225(5) -0.0793(6) 0.5635(4) 0.051(4) Uani 1 1 d . . . . . H046 H 0.3436 -0.0972 0.5828 0.062 Uiso 1 1 calc R . . . . C047 C 0.1685(4) 0.5729(6) 0.3957(3) 0.029(3) Uani 1 1 d . . . . . H047 H 0.1346 0.5811 0.3953 0.035 Uiso 1 1 calc R . . . . C048 C 0.1854(4) 0.5183(6) 0.3794(4) 0.031(3) Uani 1 1 d . . . . . H048 H 0.1632 0.4885 0.3686 0.037 Uiso 1 1 calc R . . . . C049 C 0.2352(5) 0.5056(5) 0.3784(4) 0.034(3) Uani 1 1 d . . . . . H049 H 0.2468 0.4681 0.3659 0.041 Uiso 1 1 calc R . . . . C04A C 0.1302(4) 0.3218(6) 0.3023(3) 0.031(3) Uani 1 1 d . . . . . C04B C 0.1897(4) 0.3295(6) 0.4697(4) 0.028(3) Uani 1 1 d . . . . . H04C H 0.1563 0.3220 0.4752 0.034 Uiso 1 1 calc R . . . . C04C C 0.2187(5) 0.8587(6) 0.2709(4) 0.037(3) Uani 1 1 d . . . . . C04D C 0.3077(5) -0.1145(7) 0.5301(5) 0.052(4) Uani 1 1 d . . . . . H04D H 0.3182 -0.1572 0.5278 0.062 Uiso 1 1 calc R . . . . C04E C -0.2971(5) 0.3317(7) 0.4018(4) 0.0396(19) Uani 1 1 d . . . . . H04E H -0.2858 0.3015 0.4219 0.059 Uiso 1 1 calc GR . . . . H04F H -0.3231 0.3123 0.3860 0.059 Uiso 1 1 calc GR . . . . H04G H -0.3096 0.3698 0.4150 0.059 Uiso 1 1 calc GR . . . . C04F C -0.2737(5) 0.3992(6) 0.3445(4) 0.0396(19) Uani 1 1 d . . . . . H04H H -0.2867 0.4356 0.3591 0.059 Uiso 1 1 calc GR . . . . H04I H -0.2994 0.3801 0.3284 0.059 Uiso 1 1 calc GR . . . . H04J H -0.2472 0.4132 0.3271 0.059 Uiso 1 1 calc GR . . . . C04H C 0.5845(4) 0.6664(5) 0.5702(3) 0.028(3) Uani 1 1 d . . . . . H04K H 0.5943 0.7095 0.5680 0.034 Uiso 1 1 calc R . . . . C04I C 0.1766(6) 0.1769(8) 0.7562(4) 0.054(4) Uani 1 1 d . . . . . H04L H 0.1511 0.2046 0.7487 0.065 Uiso 1 1 calc R . . . . C04J C 0.0465(4) 0.5041(6) 0.3709(4) 0.033(3) Uani 1 1 d . . . . . H04M H 0.0653 0.5286 0.3510 0.040 Uiso 1 1 calc R . . . . H04N H 0.0496 0.5255 0.3970 0.040 Uiso 1 1 calc R . . . . C04K C 0.4011(4) 0.3408(6) 0.5984(4) 0.038(3) Uani 1 1 d . . . . . H04O H 0.4136 0.2972 0.6025 0.045 Uiso 1 1 calc R . . . . H04P H 0.3924 0.3584 0.6248 0.045 Uiso 1 1 calc R . . . . C04L C 0.1374(6) 0.4957(7) 0.5012(4) 0.049(4) Uani 1 1 d . . . . . H04Q H 0.1596 0.5309 0.4955 0.073 Uiso 1 1 calc GR . . . . H04R H 0.1560 0.4564 0.5042 0.073 Uiso 1 1 calc GR . . . . H04S H 0.1196 0.5045 0.5258 0.073 Uiso 1 1 calc GR . . . . C04M C 0.0661(3) 0.4378(6) 0.3736(3) 0.027(3) Uani 1 1 d . . . . . C04N C 0.4643(5) 0.5214(7) 0.4658(4) 0.043(3) Uani 1 1 d . . . . . H04T H 0.4763 0.5133 0.4385 0.051 Uiso 1 1 calc R . . . . H04U H 0.4419 0.5581 0.4645 0.051 Uiso 1 1 calc R . . . . C04O C 0.1422(5) 0.6422(6) 0.5694(3) 0.034(3) Uani 1 1 d . . . . . H04V H 0.1324 0.6327 0.5958 0.040 Uiso 1 1 calc R . . . . C04P C 0.0978(4) 1.0277(5) 0.4328(4) 0.033(3) Uani 1 1 d . . . . . H04W H 0.0898 1.0053 0.4092 0.040 Uiso 1 1 calc R . . . . C04Q C 0.3399(6) 0.5716(8) 0.5282(4) 0.063(5) Uani 1 1 d . . . . . H04X H 0.3199 0.6094 0.5222 0.075 Uiso 1 1 calc R . . . . H04Y H 0.3622 0.5651 0.5054 0.075 Uiso 1 1 calc R . . . . C04R C 0.0924(6) 1.1224(6) 0.4729(5) 0.055(4) Uani 1 1 d . . . . . H04Z H 0.0808 1.1643 0.4768 0.066 Uiso 1 1 calc R . . . . C04S C -0.0067(4) 0.5018(6) 0.3586(3) 0.031(3) Uani 1 1 d . . . . . C04T C 0.4334(7) 0.8741(9) 0.6543(5) 0.078(3) Uani 1 1 d . . . . . H04 H 0.4226 0.8987 0.6312 0.117 Uiso 1 1 calc GR . . . . H H 0.4469 0.9028 0.6743 0.117 Uiso 1 1 calc GR . . . . HA H 0.4058 0.8512 0.6656 0.117 Uiso 1 1 calc GR . . . . C04U C 0.4402(4) 0.3807(5) 0.5801(4) 0.038(3) Uani 1 1 d . . . . . H0AA H 0.4704 0.3754 0.5956 0.046 Uiso 1 1 calc R . . . . HB H 0.4465 0.3652 0.5527 0.046 Uiso 1 1 calc R . . . . C04V C 0.1026(4) 0.3479(6) 0.3388(3) 0.029(3) Uani 1 1 d . . . . . C04W C -0.1034(4) 0.4792(6) 0.3414(4) 0.038(3) Uani 1 1 d . . . . . H1AA H -0.1366 0.4710 0.3359 0.046 Uiso 1 1 calc R . . . . C04X C 0.0930(4) 0.3110(6) 0.3724(4) 0.034(3) Uani 1 1 d . . . . . H2AA H 0.1020 0.2675 0.3722 0.041 Uiso 1 1 calc R . . . . C04Y C -0.0088(4) 0.2322(6) 0.4006(3) 0.035(3) Uani 1 1 d . . . . . H3AA H 0.0159 0.2186 0.3828 0.042 Uiso 1 1 calc R . . . . C04Z C 0.0891(4) 0.4118(6) 0.3396(3) 0.031(3) Uani 1 1 d . . . . . H4AA H 0.0954 0.4380 0.3171 0.038 Uiso 1 1 calc R . . . . C050 C 0.5302(4) 0.4799(5) 0.5887(3) 0.024(2) Uani 1 1 d . . . . . H05A H 0.5557 0.4510 0.5990 0.029 Uiso 1 1 calc R . . . . H05B H 0.5159 0.4606 0.5646 0.029 Uiso 1 1 calc R . . . . C051 C -0.0425(4) 0.5222(5) 0.3847(3) 0.026(3) Uani 1 1 d . . . . . C052 C -0.0204(4) 0.4710(6) 0.3233(4) 0.036(3) Uani 1 1 d . . . . . H052 H 0.0042 0.4568 0.3056 0.043 Uiso 1 1 calc R . . . . C053 C -0.0552(5) 0.2148(6) 0.3933(3) 0.035(3) Uani 1 1 d . . . . . C054 C 0.1948(5) 0.8410(7) 0.2364(4) 0.044(3) Uani 1 1 d . . . . . H054 H 0.1700 0.8096 0.2369 0.053 Uiso 1 1 calc R . . . . C055 C 0.2080(6) 0.8706(8) 0.2011(4) 0.058(4) Uani 1 1 d . . . . . H055 H 0.1934 0.8579 0.1768 0.070 Uiso 1 1 calc R . . . . C056 C 0.2423(6) 0.9180(7) 0.2012(4) 0.057(4) Uani 1 1 d . . . . . H056 H 0.2501 0.9385 0.1769 0.068 Uiso 1 1 calc R . . . . C057 C 0.2650(6) 0.9361(7) 0.2348(4) 0.052(4) Uani 1 1 d . . . . . H057 H 0.2884 0.9691 0.2342 0.063 Uiso 1 1 calc R . . . . O058 O 0.7355(5) 0.5349(6) 0.7177(4) 0.086(4) Uani 1 1 d . . . . . C059 C 0.2040(5) 0.6582(9) 0.6859(5) 0.062(5) Uani 1 1 d . . . . . H05C H 0.1956 0.6815 0.6616 0.092 Uiso 1 1 calc GR . . . . H05D H 0.1829 0.6720 0.7077 0.092 Uiso 1 1 calc GR . . . . H05E H 0.1996 0.6127 0.6814 0.092 Uiso 1 1 calc GR . . . . C05A C -0.0356(6) 0.5345(8) 0.5167(6) 0.076(5) Uani 1 1 d D . . . . H05F H -0.0185 0.5270 0.4916 0.113 Uiso 1 1 calc GR . . . . H05G H -0.0121 0.5455 0.5375 0.113 Uiso 1 1 calc GR . . . . H05H H -0.0586 0.5695 0.5133 0.113 Uiso 1 1 calc GR . . . . C05B C 0.4914(4) 0.4898(6) 0.6200(3) 0.028(3) Uani 1 1 d . . . . . C05C C 0.1299(5) 0.2506(6) 0.2996(4) 0.051(4) Uani 1 1 d . . . . . H05I H 0.1492 0.2329 0.3215 0.076 Uiso 1 1 calc GR . . . . H05J H 0.1439 0.2374 0.2741 0.076 Uiso 1 1 calc GR . . . . H05K H 0.0965 0.2352 0.3016 0.076 Uiso 1 1 calc GR . . . . C05D C 0.2532(5) 0.9047(6) 0.2714(4) 0.048(3) Uani 1 1 d . . . . . H05L H 0.2692 0.9158 0.2955 0.057 Uiso 1 1 calc R . . . . C05E C 0.0799(5) 1.0875(6) 0.4387(5) 0.050(4) Uani 1 1 d . . . . . H05M H 0.0588 1.1057 0.4195 0.060 Uiso 1 1 calc R . . . . C05F C 0.2563(4) 0.6712(6) 0.6966(4) 0.034(3) Uani 1 1 d . . . . . C05G C 0.0681(6) 0.4362(7) 0.4734(4) 0.050(4) Uani 1 1 d . . . . . H05N H 0.0480 0.4451 0.4972 0.060 Uiso 1 1 calc R . . . . H05O H 0.0867 0.3969 0.4786 0.060 Uiso 1 1 calc R . . . . C05H C 0.4363(5) 0.4645(8) 0.4795(4) 0.056(4) Uani 1 1 d . . . . . H05P H 0.4052 0.4625 0.4653 0.085 Uiso 1 1 calc GR . . . . H05Q H 0.4303 0.4676 0.5081 0.085 Uiso 1 1 calc GR . . . . H05R H 0.4550 0.4260 0.4739 0.085 Uiso 1 1 calc GR . . . . C05J C -0.0917(4) 0.5088(5) 0.3767(4) 0.028(3) Uani 1 1 d . . . . . C05K C 0.2513(7) 0.1265(6) 0.7397(4) 0.064(5) Uani 1 1 d . . . . . H05S H 0.2772 0.1184 0.7218 0.076 Uiso 1 1 calc R . . . . C05L C 0.1632(4) 0.9087(5) 0.4195(3) 0.029(3) Uani 1 1 d . . . . . C05M C 0.1019(5) 0.4886(6) 0.4672(4) 0.045(3) Uani 1 1 d . . . . . H05T H 0.0833 0.5284 0.4642 0.054 Uiso 1 1 calc R . . . . H05U H 0.1201 0.4813 0.4422 0.054 Uiso 1 1 calc R . . . . C05N C -0.0685(5) 0.1734(6) 0.3570(4) 0.052(4) Uani 1 1 d D . . . . C05O C 0.1096(6) 0.3497(8) 0.2633(4) 0.067(5) Uani 1 1 d . . . . . H05V H 0.0758 0.3361 0.2600 0.101 Uiso 1 1 calc GR . . . . H05W H 0.1289 0.3346 0.2407 0.101 Uiso 1 1 calc GR . . . . H05X H 0.1110 0.3961 0.2644 0.101 Uiso 1 1 calc GR . . . . C05P C 0.4200(5) 0.5283(6) 0.6745(4) 0.040(3) Uani 1 1 d . . . . . H05Y H 0.3957 0.5449 0.6916 0.047 Uiso 1 1 calc R . . . . C05Q C 0.4837(6) 0.5585(8) 0.7262(5) 0.078(4) Uani 1 1 d D . . . . C0 C 0.6948(6) 0.6726(11) 0.5931(6) 0.043(3) Uani 0.66 1 d D . P A 1 H0A H 0.7125 0.6358 0.5828 0.064 Uiso 0.66 1 calc GR . P A 1 H0B H 0.7170 0.6992 0.6086 0.064 Uiso 0.66 1 calc GR . P A 1 H0C H 0.6818 0.6973 0.5708 0.064 Uiso 0.66 1 calc GR . P A 1 C05S C 0.5035(4) 0.5163(6) 0.6566(3) 0.034(3) Uani 1 1 d . . . . . H05Z H 0.5368 0.5237 0.6622 0.041 Uiso 1 1 calc R . . . . C05T C 0.3096(7) 0.5194(8) 0.5313(4) 0.068(5) Uani 1 1 d . . . . . H05 H 0.2874 0.5257 0.5541 0.082 Uiso 1 1 calc R . . . . HC H 0.3296 0.4814 0.5369 0.082 Uiso 1 1 calc R . . . . C05V C 0.3405(8) 0.8060(8) 0.3245(5) 0.088(6) Uani 1 1 d . . . . . H9AA H 0.3160 0.7964 0.3038 0.105 Uiso 1 1 calc R . . . . HD H 0.3627 0.7692 0.3266 0.105 Uiso 1 1 calc R . . . . C05W C 0.1761(8) 0.1514(8) 0.7930(5) 0.076(6) Uani 1 1 d . . . . . H5AA H 0.1502 0.1593 0.8109 0.091 Uiso 1 1 calc R . . . . C05X C -0.0619(6) 0.4772(7) 0.5283(5) 0.063(5) Uani 1 1 d D . . . . H6AA H -0.0723 0.4816 0.5564 0.076 Uiso 1 1 calc R . . . . HE H -0.0394 0.4407 0.5269 0.076 Uiso 1 1 calc R . . . . C05Y C 0.5177(6) 0.8599(9) 0.6363(5) 0.078(3) Uani 1 1 d . . . . . H7AA H 0.5435 0.8282 0.6339 0.117 Uiso 1 1 calc GR . . . . HF H 0.5241 0.8873 0.6592 0.117 Uiso 1 1 calc GR . . . . HG H 0.5166 0.8857 0.6120 0.117 Uiso 1 1 calc GR . . . . C05Z C 0.2512(8) 0.1001(7) 0.7783(5) 0.073(5) Uani 1 1 d . . . . . H8AA H 0.2768 0.0730 0.7864 0.087 Uiso 1 1 calc R . . . . C061 C 0.1840(5) 0.3421(7) 0.3054(5) 0.051(4) Uani 1 1 d . . . . . H06A H 0.1868 0.3876 0.3001 0.076 Uiso 1 1 calc GR . . . . H06B H 0.2033 0.3185 0.2859 0.076 Uiso 1 1 calc GR . . . . H06C H 0.1961 0.3331 0.3323 0.076 Uiso 1 1 calc GR . . . . C3AA C -0.1222(9) 0.1566(18) 0.3511(9) 0.064(4) Uani 0.5 1 d D . P B 1 H3AB H -0.1370 0.1473 0.3770 0.096 Uiso 0.5 1 calc GR . P B 1 H3AC H -0.1248 0.1192 0.3339 0.096 Uiso 0.5 1 calc GR . P B 1 H3AD H -0.1391 0.1924 0.3387 0.096 Uiso 0.5 1 calc GR . P B 1 C063 C 0.2697(7) 0.6376(7) 0.7351(4) 0.066(5) Uani 1 1 d . . . . . H06D H 0.2626 0.5923 0.7326 0.099 Uiso 1 1 calc GR . . . . H06E H 0.2509 0.6555 0.7571 0.099 Uiso 1 1 calc GR . . . . H06F H 0.3044 0.6434 0.7403 0.099 Uiso 1 1 calc GR . . . . C064 C -0.0828(5) 0.4285(8) 0.2743(4) 0.074(4) Uani 1 1 d D . . . . C4AA C 0.6390(15) 0.686(2) 0.6566(9) 0.043(3) Uani 0.34 1 d D . P A 2 H4AB H 0.6263 0.7275 0.6495 0.064 Uiso 0.34 1 calc GR . P A 2 H4AC H 0.6673 0.6905 0.6741 0.064 Uiso 0.34 1 calc GR . P A 2 H4AD H 0.6138 0.6614 0.6705 0.064 Uiso 0.34 1 calc GR . P A 2 C5AA C -0.0358(15) 0.1165(18) 0.3470(9) 0.064(4) Uani 0.5 1 d D . P B 2 H5AB H -0.0102 0.1299 0.3286 0.096 Uiso 0.5 1 calc GR . P B 2 H5AC H -0.0553 0.0831 0.3346 0.096 Uiso 0.5 1 calc GR . P B 2 H5AD H -0.0210 0.1002 0.3715 0.096 Uiso 0.5 1 calc GR . P B 2 C069 C 0.0703(7) 0.1543(8) 0.6623(5) 0.069(5) Uani 1 1 d . . . . . H06U H 0.0361 0.1415 0.6580 0.082 Uiso 1 1 calc R . . . . H06V H 0.0706 0.1908 0.6808 0.082 Uiso 1 1 calc R . . . . C06A C 0.4692(5) 0.5328(7) 0.6858(4) 0.046(3) Uani 1 1 d . . . . . C06B C 0.2150(9) 0.1132(9) 0.8034(5) 0.084(7) Uani 1 1 d . . . . . H06G H 0.2160 0.0957 0.8294 0.100 Uiso 1 1 calc R . . . . C06C C 0.8091(7) 0.5411(10) 0.6822(6) 0.101(5) Uani 1 1 d D . . . . H06K H 0.8081 0.5773 0.6640 0.152 Uiso 1 1 calc GR . . . . H06L H 0.7929 0.5047 0.6699 0.152 Uiso 1 1 calc GR . . . . H06M H 0.8430 0.5302 0.6879 0.152 Uiso 1 1 calc GR . . . . C06F C 0.6583(9) 0.5207(12) 0.7484(8) 0.141(11) Uani 1 1 d D . . . . H06N H 0.6477 0.5216 0.7206 0.211 Uiso 1 1 calc GR . . . . H06O H 0.6352 0.5443 0.7649 0.211 Uiso 1 1 calc GR . . . . H06P H 0.6598 0.4766 0.7576 0.211 Uiso 1 1 calc GR . . . . C06G C 0.4784(7) 0.7838(8) 0.6761(5) 0.078(3) Uani 1 1 d . . . . . H06H H 0.4489 0.7586 0.6801 0.117 Uiso 1 1 calc GR . . . . H06I H 0.4853 0.8084 0.7002 0.117 Uiso 1 1 calc GR . . . . H06J H 0.5058 0.7554 0.6705 0.117 Uiso 1 1 calc GR . . . . C06H C 0.7098(9) 0.5516(11) 0.7519(6) 0.105(8) Uani 1 1 d D . . . . H06Q H 0.7069 0.5983 0.7539 0.126 Uiso 1 1 calc R . . . . H06R H 0.7267 0.5357 0.7759 0.126 Uiso 1 1 calc R . . . . C06I C 0.7837(7) 0.5579(11) 0.7202(6) 0.101(5) Uani 1 1 d D . . . . H06S H 0.8006 0.5383 0.7431 0.122 Uiso 1 1 calc R . . . . H06T H 0.7836 0.6045 0.7239 0.122 Uiso 1 1 calc R . . . . C2AA C 0.6892(12) 0.5917(13) 0.6244(12) 0.043(3) Uani 0.34 1 d D . P A 2 H2AB H 0.6752 0.5619 0.6436 0.064 Uiso 0.34 1 calc GR . P A 2 H2AC H 0.7208 0.6064 0.6342 0.064 Uiso 0.34 1 calc GR . P A 2 H2AD H 0.6935 0.5704 0.5988 0.064 Uiso 0.34 1 calc GR . P A 2 C5 C -0.0538(12) 0.3707(14) 0.2639(11) 0.074(4) Uani 0.5 1 d D . P C 1 H5A H -0.0192 0.3798 0.2671 0.112 Uiso 0.5 1 calc R . P C 1 H5B H -0.0630 0.3357 0.2815 0.112 Uiso 0.5 1 calc R . P C 1 H5C H -0.0603 0.3587 0.2362 0.112 Uiso 0.5 1 calc R . P C 1 C6 C 0.4422(11) 0.5872(19) 0.7514(9) 0.078(4) Uani 0.5 1 d D . P D 1 H6A H 0.4238 0.6173 0.7351 0.116 Uiso 0.5 1 calc GR . P D 1 H6B H 0.4559 0.6092 0.7745 0.116 Uiso 0.5 1 calc GR . P D 1 H6C H 0.4206 0.5532 0.7604 0.116 Uiso 0.5 1 calc GR . P D 1 C7 C 0.4708(14) 0.5082(16) 0.7587(8) 0.078(4) Uani 0.5 1 d D . P D 2 H7A H 0.4361 0.4984 0.7575 0.116 Uiso 0.5 1 calc GR . P D 2 H7B H 0.4787 0.5251 0.7851 0.116 Uiso 0.5 1 calc GR . P D 2 H7C H 0.4896 0.4694 0.7540 0.116 Uiso 0.5 1 calc GR . P D 2 C12B C 0.5393(9) 0.564(2) 0.7317(9) 0.078(4) Uani 0.5 1 d D . P D 2 H12A H 0.5551 0.5266 0.7199 0.116 Uiso 0.5 1 calc GR . P D 2 H12B H 0.5470 0.5658 0.7601 0.116 Uiso 0.5 1 calc GR . P D 2 H12C H 0.5511 0.6023 0.7185 0.116 Uiso 0.5 1 calc GR . P D 2 C3B C -0.0679(14) 0.2225(14) 0.3232(8) 0.064(4) Uani 0.5 1 d D . P B 2 H3BA H -0.1004 0.2408 0.3201 0.096 Uiso 0.5 1 calc GR . P B 2 H3BB H -0.0583 0.2017 0.2983 0.096 Uiso 0.5 1 calc GR . P B 2 H3BC H -0.0447 0.2562 0.3295 0.096 Uiso 0.5 1 calc GR . P B 2 C8B C -0.1205(10) 0.3758(16) 0.2842(9) 0.074(4) Uani 0.5 1 d D . P C 2 H8BA H -0.1050 0.3427 0.3001 0.112 Uiso 0.5 1 calc GR . P C 2 H8BB H -0.1329 0.3574 0.2594 0.112 Uiso 0.5 1 calc GR . P C 2 H8BC H -0.1475 0.3943 0.2992 0.112 Uiso 0.5 1 calc GR . P C 2 C9 C -0.1172(9) 0.1373(17) 0.3661(9) 0.064(4) Uani 0.5 1 d D . P B 2 H9A H -0.1144 0.1154 0.3917 0.096 Uiso 0.5 1 calc GR . P B 2 H9B H -0.1234 0.1063 0.3450 0.096 Uiso 0.5 1 calc GR . P B 2 H9C H -0.1440 0.1678 0.3672 0.096 Uiso 0.5 1 calc GR . P B 2 C3A C -0.0503(13) 0.2049(15) 0.3185(7) 0.064(4) Uani 0.5 1 d D . P B 1 H3AE H -0.0706 0.2417 0.3124 0.096 Uiso 0.5 1 calc GR . P B 1 H3AF H -0.0521 0.1743 0.2966 0.096 Uiso 0.5 1 calc GR . P B 1 H3AG H -0.0166 0.2185 0.3220 0.096 Uiso 0.5 1 calc GR . P B 1 C11 C -0.0302(15) 0.1190(18) 0.3594(9) 0.064(4) Uani 0.5 1 d D . P B 1 H11A H 0.0022 0.1372 0.3629 0.096 Uiso 0.5 1 calc GR . P B 1 H11B H -0.0311 0.0942 0.3347 0.096 Uiso 0.5 1 calc GR . P B 1 H11C H -0.0377 0.0913 0.3820 0.096 Uiso 0.5 1 calc GR . P B 1 C1AA C -0.1094(12) 0.4734(15) 0.2472(8) 0.074(4) Uani 0.5 1 d D . P C 2 H1AB H -0.1179 0.4515 0.2224 0.112 Uiso 0.5 1 calc R . P C 2 H1AC H -0.1391 0.4881 0.2604 0.112 Uiso 0.5 1 calc R . P C 2 H1AD H -0.0886 0.5098 0.2412 0.112 Uiso 0.5 1 calc R . P C 2 C13 C 0.6344(8) 0.7066(10) 0.6435(6) 0.043(3) Uani 0.66 1 d D . P A 1 H13A H 0.6206 0.7384 0.6255 0.064 Uiso 0.66 1 calc GR . P A 1 H13B H 0.6609 0.7256 0.6588 0.064 Uiso 0.66 1 calc GR . P A 1 H13C H 0.6092 0.6915 0.6617 0.064 Uiso 0.66 1 calc GR . P A 1 C14 C 0.6720(7) 0.6016(10) 0.6499(6) 0.043(3) Uani 0.66 1 d D . P A 1 H14A H 0.6445 0.5764 0.6594 0.064 Uiso 0.66 1 calc GR . P A 1 H14B H 0.6870 0.6238 0.6724 0.064 Uiso 0.66 1 calc GR . P A 1 H14C H 0.6960 0.5736 0.6374 0.064 Uiso 0.66 1 calc GR . P A 1 C16 C 0.6827(12) 0.6998(15) 0.5937(11) 0.043(3) Uani 0.34 1 d D . P A 2 H16A H 0.6958 0.6789 0.5700 0.064 Uiso 0.34 1 calc GR . P A 2 H16B H 0.7094 0.7171 0.6096 0.064 Uiso 0.34 1 calc GR . P A 2 H16C H 0.6609 0.7342 0.5857 0.064 Uiso 0.34 1 calc GR . P A 2 C12A C 0.5244(12) 0.6092(16) 0.7192(9) 0.078(4) Uani 0.5 1 d D . P D 1 H12D H 0.5346 0.6269 0.7448 0.116 Uiso 0.5 1 calc R . P D 1 H12E H 0.5522 0.5893 0.7060 0.116 Uiso 0.5 1 calc R . P D 1 H12F H 0.5117 0.6433 0.7023 0.116 Uiso 0.5 1 calc R . P D 1 C17 C 0.4560(14) 0.6222(15) 0.7347(10) 0.078(4) Uani 0.5 1 d D . P D 2 H17A H 0.4634 0.6529 0.7136 0.116 Uiso 0.5 1 calc GR . P D 2 H17B H 0.4664 0.6393 0.7604 0.116 Uiso 0.5 1 calc GR . P D 2 H17C H 0.4210 0.6141 0.7352 0.116 Uiso 0.5 1 calc GR . P D 2 C18 C 0.5111(15) 0.5030(15) 0.7474(10) 0.078(4) Uani 0.5 1 d D . P D 1 H18A H 0.4949 0.4628 0.7412 0.116 Uiso 0.5 1 calc GR . P D 1 H18B H 0.5107 0.5098 0.7762 0.116 Uiso 0.5 1 calc GR . P D 1 H18C H 0.5447 0.5015 0.7380 0.116 Uiso 0.5 1 calc GR . P D 1 C0AA C -0.0714(12) 0.4805(15) 0.2433(8) 0.074(4) Uani 0.5 1 d D . P C 1 H0AB H -0.0375 0.4938 0.2461 0.112 Uiso 0.5 1 calc R . P C 1 H0AC H -0.0768 0.4637 0.2165 0.112 Uiso 0.5 1 calc R . P C 1 H0AD H -0.0928 0.5170 0.2478 0.112 Uiso 0.5 1 calc R . P C 1 C8A C -0.1348(8) 0.410(2) 0.2685(10) 0.074(4) Uani 0.5 1 d D . P C 1 H8AB H -0.1404 0.3681 0.2799 0.112 Uiso 0.5 1 calc GR . P C 1 H8AC H -0.1424 0.4096 0.2400 0.112 Uiso 0.5 1 calc GR . P C 1 H8AD H -0.1557 0.4412 0.2819 0.112 Uiso 0.5 1 calc GR . P C 1 C12 C -0.0389(8) 0.3957(16) 0.2558(9) 0.074(4) Uani 0.5 1 d D . P C 2 H12G H -0.0168 0.4277 0.2448 0.112 Uiso 0.5 1 calc GR . P C 2 H12H H -0.0497 0.3674 0.2344 0.112 Uiso 0.5 1 calc GR . P C 2 H12I H -0.0220 0.3710 0.2762 0.112 Uiso 0.5 1 calc GR . 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 0.0218(2) 0.0208(2) 0.0226(2) 0.0011(2) -0.00193(18) -0.00020(17) Ir2 0.01748(19) 0.01974(19) 0.0248(2) 0.0007(2) -0.00041(18) -0.00170(16) Cl04 0.050(2) 0.064(3) 0.057(2) -0.0034(19) -0.0016(17) -0.0086(19) Cl06 0.053(2) 0.071(3) 0.072(3) 0.015(2) -0.007(2) -0.003(2) Cl07 0.057(2) 0.067(3) 0.071(3) -0.012(2) -0.011(2) -0.006(2) Cl08 0.083(3) 0.079(3) 0.072(3) 0.015(2) -0.016(2) -0.015(2) Cl09 0.078(3) 0.091(3) 0.070(3) 0.008(3) -0.010(2) -0.005(3) Cl0A 0.097(4) 0.097(4) 0.084(3) 0.020(3) -0.003(3) -0.018(3) O00C 0.025(4) 0.039(5) 0.018(4) 0.000(3) 0.000(3) -0.003(4) N4 0.011(4) 0.034(6) 0.024(5) 0.007(4) -0.003(3) -0.007(4) O00E 0.016(4) 0.039(5) 0.032(4) -0.011(4) -0.004(3) -0.004(3) O00F 0.023(4) 0.021(4) 0.029(4) -0.002(3) -0.001(3) 0.000(3) N5 0.020(5) 0.018(4) 0.043(6) 0.001(5) 0.009(5) 0.002(3) O00H 0.011(4) 0.035(5) 0.039(5) -0.008(4) 0.000(3) -0.007(3) O00J 0.026(4) 0.039(5) 0.046(5) -0.005(4) 0.004(4) 0.012(3) N8 0.027(5) 0.021(5) 0.024(5) -0.007(4) 0.002(4) -0.008(4) O00L 0.028(4) 0.042(5) 0.038(5) -0.005(4) 0.012(4) 0.001(4) N1 0.023(4) 0.011(4) 0.032(5) -0.002(6) -0.007(5) 0.006(3) N6 0.025(5) 0.016(4) 0.021(5) 0.004(4) 0.012(4) -0.004(4) O00O 0.028(4) 0.019(4) 0.033(4) 0.000(3) -0.003(3) -0.001(3) N00P 0.013(4) 0.030(5) 0.026(5) 0.001(4) 0.000(4) 0.003(4) N3 0.030(5) 0.017(5) 0.025(5) 0.004(4) -0.007(4) 0.004(4) O00R 0.021(4) 0.022(4) 0.037(4) -0.006(3) -0.005(3) -0.003(3) N00S 0.021(5) 0.032(6) 0.035(6) 0.000(4) -0.001(4) -0.004(4) N7 0.014(4) 0.034(6) 0.026(5) 0.002(4) -0.001(4) -0.005(4) N00U 0.011(4) 0.030(5) 0.029(5) -0.001(4) -0.006(4) -0.001(4) N00V 0.018(5) 0.016(5) 0.064(8) 0.003(5) -0.001(5) -0.010(4) N00W 0.025(5) 0.015(5) 0.038(6) -0.009(4) 0.000(4) 0.002(4) N2 0.026(5) 0.015(4) 0.021(5) -0.006(4) 0.003(4) -0.001(4) C00Y 0.030(6) 0.021(6) 0.021(6) -0.009(5) -0.002(5) -0.002(5) N00Z 0.022(5) 0.023(5) 0.036(6) 0.005(4) 0.004(4) -0.002(4) C010 0.020(5) 0.022(6) 0.029(6) -0.002(5) -0.003(5) -0.001(4) N011 0.020(5) 0.030(6) 0.029(5) 0.000(4) 0.007(4) -0.006(4) C012 0.024(6) 0.028(6) 0.015(5) 0.005(5) 0.007(5) 0.000(5) C013 0.023(6) 0.033(7) 0.032(6) -0.012(5) 0.000(5) 0.001(5) C014 0.026(6) 0.024(6) 0.039(6) 0.007(5) 0.010(5) 0.004(5) C016 0.019(5) 0.039(7) 0.017(5) 0.015(5) -0.005(4) 0.000(5) C017 0.013(5) 0.033(6) 0.045(8) 0.002(6) 0.000(5) 0.002(4) C018 0.021(5) 0.030(6) 0.013(5) -0.003(4) -0.003(4) 0.001(5) C019 0.039(7) 0.023(6) 0.024(7) 0.004(5) 0.007(5) 0.002(5) C2 0.028(6) 0.028(7) 0.025(6) 0.017(5) 0.001(5) -0.001(5) C01B 0.005(5) 0.031(7) 0.041(7) 0.007(5) -0.007(4) -0.005(4) C01C 0.039(7) 0.027(7) 0.039(7) 0.010(6) -0.008(6) 0.004(6) C01D 0.022(6) 0.038(7) 0.029(6) -0.007(5) -0.008(5) 0.004(5) N01E 0.020(5) 0.021(5) 0.036(5) 0.000(4) -0.009(4) 0.001(4) C01F 0.018(5) 0.021(5) 0.035(7) -0.003(5) 0.014(5) -0.006(4) C01G 0.020(6) 0.014(6) 0.031(6) -0.007(4) 0.006(4) -0.003(4) C4 0.027(6) 0.037(7) 0.016(6) 0.008(5) -0.006(5) -0.010(5) C01I 0.012(5) 0.024(6) 0.040(7) -0.003(5) -0.003(5) -0.002(4) C1 0.032(7) 0.015(6) 0.038(7) -0.002(5) -0.003(6) 0.005(5) C3 0.023(6) 0.022(6) 0.019(5) -0.014(4) 0.004(5) -0.008(5) C01L 0.038(8) 0.017(6) 0.032(7) -0.001(5) 0.008(5) 0.002(5) C01M 0.022(5) 0.021(5) 0.036(6) -0.003(6) 0.000(6) 0.008(4) C01N 0.019(6) 0.032(7) 0.036(7) -0.007(5) -0.003(5) 0.012(5) C01O 0.040(6) 0.034(7) 0.026(7) 0.016(6) -0.005(6) -0.001(5) C01P 0.011(5) 0.027(7) 0.030(6) -0.009(5) -0.004(5) -0.006(5) C01Q 0.052(8) 0.039(8) 0.040(8) 0.007(6) 0.011(6) 0.007(6) C01R 0.016(5) 0.033(7) 0.025(6) -0.003(5) -0.001(5) -0.007(5) C01S 0.021(6) 0.025(7) 0.032(7) 0.002(5) 0.003(5) 0.000(5) C01T 0.019(6) 0.044(7) 0.020(6) -0.003(5) -0.007(5) 0.000(5) C01U 0.026(7) 0.031(7) 0.037(8) 0.006(6) 0.005(6) -0.002(5) C01V 0.028(7) 0.027(7) 0.052(8) 0.011(6) -0.004(6) -0.002(5) C01W 0.015(6) 0.013(5) 0.039(7) -0.005(5) 0.007(5) -0.003(4) C01X 0.035(7) 0.028(7) 0.021(6) -0.003(5) 0.000(5) -0.009(5) C01Y 0.029(6) 0.018(6) 0.031(6) 0.007(5) -0.010(5) 0.002(5) C01Z 0.024(6) 0.023(6) 0.045(7) 0.001(5) 0.002(5) 0.002(5) C020 0.024(6) 0.021(6) 0.022(6) 0.002(4) 0.002(4) 0.008(5) C021 0.025(6) 0.022(6) 0.027(6) -0.004(5) 0.001(5) 0.001(5) C022 0.019(6) 0.025(6) 0.030(6) -0.004(5) 0.003(5) -0.005(5) C023 0.056(8) 0.023(6) 0.019(6) -0.006(5) -0.008(5) 0.007(6) C024 0.036(7) 0.024(6) 0.035(7) 0.001(5) -0.002(6) 0.000(5) C025 0.011(5) 0.030(6) 0.032(7) -0.004(5) -0.002(4) -0.004(4) C026 0.023(6) 0.026(6) 0.033(6) -0.007(5) 0.001(5) 0.007(5) C027 0.021(6) 0.042(8) 0.024(6) 0.000(5) -0.006(5) 0.000(5) C028 0.036(7) 0.029(7) 0.026(6) 0.001(5) 0.004(5) -0.005(6) C029 0.031(6) 0.051(8) 0.048(7) 0.006(7) 0.003(7) 0.020(6) C02A 0.028(7) 0.032(7) 0.042(7) -0.007(6) 0.007(5) -0.008(5) C02B 0.012(5) 0.038(7) 0.023(6) -0.003(5) 0.007(4) -0.007(5) C02C 0.021(6) 0.027(7) 0.045(7) 0.000(5) 0.000(5) 0.012(5) C02D 0.031(7) 0.036(7) 0.020(6) -0.003(5) -0.006(5) 0.002(5) C02E 0.018(6) 0.019(6) 0.032(6) -0.002(5) 0.003(5) 0.000(4) C02F 0.018(6) 0.041(7) 0.037(7) 0.005(6) 0.008(5) 0.002(5) C02G 0.011(5) 0.029(7) 0.035(7) 0.004(5) 0.005(5) 0.001(5) C02H 0.042(7) 0.031(7) 0.022(6) 0.009(5) -0.001(5) 0.008(6) C02I 0.031(7) 0.023(6) 0.030(6) 0.000(5) -0.007(5) -0.003(5) C02J 0.027(6) 0.012(5) 0.023(6) 0.000(4) -0.007(5) 0.004(4) C02K 0.024(6) 0.021(6) 0.022(5) -0.004(5) 0.002(4) -0.005(5) C02L 0.049(8) 0.035(7) 0.013(5) 0.000(5) 0.006(5) 0.004(6) C02M 0.015(6) 0.028(7) 0.058(8) -0.007(6) 0.015(5) -0.001(5) C02N 0.036(7) 0.025(6) 0.025(6) 0.004(5) -0.005(5) -0.001(5) C02O 0.019(6) 0.037(7) 0.029(6) 0.004(5) 0.000(5) -0.003(5) C02P 0.054(9) 0.037(7) 0.026(7) 0.001(5) -0.003(6) -0.001(6) C02Q 0.041(8) 0.029(7) 0.045(8) 0.009(6) 0.013(6) 0.005(6) C02R 0.026(6) 0.029(7) 0.019(5) -0.002(5) 0.006(4) -0.013(5) C02S 0.071(9) 0.024(7) 0.033(7) 0.011(5) 0.030(7) 0.015(7) C02T 0.069(11) 0.031(8) 0.053(9) -0.002(6) -0.001(7) -0.004(7) C02U 0.021(6) 0.038(7) 0.024(6) 0.006(5) -0.005(5) 0.000(5) C02V 0.047(8) 0.053(9) 0.034(7) -0.007(6) -0.003(6) -0.005(7) C02W 0.030(4) 0.048(5) 0.041(4) -0.005(4) -0.003(3) -0.015(4) C02Y 0.043(7) 0.017(6) 0.019(6) 0.003(4) 0.006(5) 0.000(5) C02Z 0.012(5) 0.046(8) 0.040(7) -0.002(6) -0.002(5) -0.002(5) C030 0.048(7) 0.029(7) 0.018(6) 0.003(5) 0.000(5) 0.009(6) C031 0.034(7) 0.033(7) 0.048(9) -0.010(6) 0.000(6) -0.005(5) C032 0.021(6) 0.034(7) 0.033(6) 0.002(5) -0.012(5) -0.003(5) C033 0.037(8) 0.034(8) 0.045(8) -0.005(6) -0.009(6) 0.013(6) C035 0.021(6) 0.022(6) 0.046(7) 0.001(5) -0.004(5) 0.001(5) C036 0.018(5) 0.034(7) 0.015(5) -0.001(5) 0.003(4) 0.004(5) C037 0.029(7) 0.064(10) 0.037(7) -0.022(7) -0.006(6) -0.001(7) C038 0.036(7) 0.031(7) 0.032(6) -0.001(5) 0.001(5) -0.004(6) C039 0.024(6) 0.031(6) 0.028(6) -0.012(5) -0.007(5) 0.011(5) C03A 0.026(6) 0.028(7) 0.049(7) 0.004(6) 0.008(6) 0.000(5) C03B 0.046(7) 0.023(6) 0.023(6) 0.003(5) 0.013(5) 0.003(5) C03C 0.033(6) 0.026(6) 0.025(6) 0.000(5) -0.006(5) 0.003(5) C03D 0.017(6) 0.028(7) 0.057(8) 0.003(6) -0.003(5) 0.002(5) C03E 0.023(6) 0.025(7) 0.034(7) 0.000(5) 0.002(5) -0.004(5) C03F 0.021(6) 0.035(7) 0.038(7) -0.006(6) 0.000(5) 0.000(5) C03G 0.041(6) 0.028(6) 0.025(6) -0.009(6) -0.004(6) 0.009(5) C03H 0.030(6) 0.030(7) 0.030(6) 0.009(5) -0.003(5) -0.002(5) C03I 0.019(5) 0.019(6) 0.029(6) 0.001(5) -0.003(4) -0.002(4) C03J 0.025(6) 0.030(7) 0.028(6) 0.002(5) -0.001(5) 0.001(5) C03K 0.024(7) 0.027(7) 0.075(10) -0.001(7) -0.008(6) -0.009(5) C03L 0.091(12) 0.033(8) 0.016(6) 0.001(5) -0.003(7) -0.010(8) C03M 0.035(7) 0.032(7) 0.036(7) -0.012(6) -0.003(5) 0.012(6) C03N 0.043(7) 0.019(6) 0.039(7) -0.005(5) -0.009(6) 0.001(5) C03O 0.020(5) 0.034(6) 0.038(6) 0.008(7) -0.005(6) 0.010(4) C03P 0.015(5) 0.034(7) 0.030(6) 0.003(5) -0.010(5) 0.011(5) C03Q 0.025(6) 0.030(7) 0.031(6) 0.000(5) 0.009(5) -0.005(5) C03R 0.038(8) 0.058(9) 0.044(8) -0.025(7) -0.008(6) 0.013(7) C03S 0.057(9) 0.027(7) 0.032(7) -0.003(6) -0.022(6) 0.004(6) C03T 0.026(6) 0.041(8) 0.037(7) 0.005(6) 0.010(5) 0.000(6) C03U 0.038(8) 0.045(9) 0.052(8) -0.011(7) 0.016(7) -0.002(7) C03V 0.021(6) 0.025(6) 0.032(6) -0.006(5) -0.012(5) 0.003(5) C03W 0.074(10) 0.020(7) 0.049(8) -0.002(6) 0.026(8) 0.007(7) C03X 0.051(8) 0.017(6) 0.057(9) 0.008(6) 0.015(7) -0.003(6) C03Y 0.029(6) 0.032(7) 0.033(7) -0.010(6) -0.001(5) -0.007(5) C03Z 0.030(7) 0.065(9) 0.021(6) -0.013(6) -0.008(5) 0.009(6) C040 0.023(6) 0.039(8) 0.033(7) -0.004(6) 0.001(5) 0.005(5) C041 0.030(6) 0.033(7) 0.027(6) -0.004(5) -0.008(5) -0.009(5) C042 0.019(6) 0.035(7) 0.033(6) -0.008(5) 0.002(5) -0.004(5) C043 0.038(7) 0.037(8) 0.043(8) 0.001(6) -0.020(6) -0.009(6) C044 0.043(7) 0.024(7) 0.038(7) 0.004(6) 0.008(6) 0.005(6) C045 0.026(6) 0.029(7) 0.030(6) 0.002(5) -0.002(5) 0.014(5) C046 0.060(9) 0.045(8) 0.049(9) 0.025(7) 0.021(7) 0.033(7) C047 0.026(6) 0.029(7) 0.032(7) 0.003(5) 0.000(5) -0.003(5) C048 0.032(7) 0.028(7) 0.032(7) -0.001(5) -0.007(5) -0.010(5) C049 0.047(8) 0.014(6) 0.041(7) -0.004(5) -0.003(6) -0.003(6) C04A 0.031(7) 0.033(7) 0.028(6) -0.004(5) -0.002(5) 0.011(5) C04B 0.027(7) 0.024(7) 0.033(7) -0.002(5) 0.002(5) 0.002(5) C04C 0.051(8) 0.023(7) 0.038(7) 0.006(5) 0.002(6) 0.009(6) C04D 0.065(10) 0.033(8) 0.058(9) 0.011(7) 0.031(8) 0.017(7) C04E 0.030(4) 0.048(5) 0.041(4) -0.005(4) -0.003(3) -0.015(4) C04F 0.030(4) 0.048(5) 0.041(4) -0.005(4) -0.003(3) -0.015(4) C04H 0.027(6) 0.019(6) 0.038(7) -0.005(5) -0.011(5) 0.000(5) C04I 0.074(11) 0.062(10) 0.025(7) 0.001(7) 0.003(7) -0.012(8) C04J 0.026(6) 0.039(7) 0.034(7) -0.003(6) 0.009(5) -0.009(6) C04K 0.034(7) 0.024(7) 0.055(8) 0.021(6) -0.019(6) -0.003(5) C04L 0.080(12) 0.033(8) 0.034(7) 0.005(6) -0.012(7) 0.003(7) C04M 0.006(5) 0.041(7) 0.035(6) -0.011(6) -0.005(4) 0.008(5) C04N 0.034(7) 0.061(9) 0.033(7) -0.007(7) 0.001(6) -0.008(7) C04O 0.048(8) 0.031(7) 0.022(6) 0.000(5) 0.002(5) 0.005(6) C04P 0.029(6) 0.031(6) 0.038(6) 0.008(6) 0.004(6) 0.005(5) C04Q 0.067(10) 0.084(13) 0.037(8) -0.029(8) 0.025(8) -0.020(9) C04R 0.066(10) 0.025(7) 0.073(11) 0.010(7) 0.036(9) 0.007(7) C04S 0.025(6) 0.031(7) 0.036(7) -0.004(5) 0.004(5) 0.002(5) C04T 0.089(8) 0.086(8) 0.059(6) -0.042(6) 0.001(5) -0.015(6) C04U 0.022(6) 0.023(7) 0.069(9) -0.010(6) -0.009(6) 0.002(5) C04V 0.014(5) 0.045(8) 0.029(6) -0.007(5) 0.000(5) 0.008(5) C04W 0.022(6) 0.044(8) 0.047(8) -0.012(6) -0.011(6) 0.000(6) C04X 0.023(6) 0.044(8) 0.035(7) -0.001(6) 0.000(5) 0.002(5) C04Y 0.036(7) 0.040(7) 0.029(6) 0.002(6) 0.013(5) 0.023(6) C04Z 0.031(7) 0.035(7) 0.028(6) -0.007(5) -0.001(5) -0.006(5) C050 0.019(5) 0.027(6) 0.027(6) -0.007(5) 0.000(5) -0.005(5) C051 0.026(6) 0.018(6) 0.035(6) -0.003(5) -0.004(5) -0.002(5) C052 0.023(6) 0.043(8) 0.040(7) -0.008(6) -0.001(5) 0.006(5) C053 0.039(7) 0.039(8) 0.027(6) -0.013(5) 0.000(5) 0.008(6) C054 0.052(9) 0.043(8) 0.037(8) 0.004(6) -0.003(7) 0.006(7) C055 0.081(12) 0.063(11) 0.031(8) 0.012(7) -0.007(8) 0.021(9) C056 0.080(11) 0.049(10) 0.042(8) 0.020(7) 0.022(8) 0.035(9) C057 0.066(10) 0.033(8) 0.059(10) 0.004(7) 0.015(8) -0.003(7) O058 0.101(10) 0.072(9) 0.085(9) -0.013(7) -0.023(8) 0.010(8) C059 0.023(7) 0.115(15) 0.047(9) -0.021(10) 0.008(6) -0.006(8) C05A 0.045(10) 0.078(13) 0.104(15) -0.013(11) -0.007(10) -0.010(9) C05B 0.025(6) 0.026(7) 0.034(7) -0.010(5) -0.006(5) 0.004(5) C05C 0.064(10) 0.035(8) 0.054(9) -0.016(7) 0.013(7) -0.010(7) C05D 0.066(10) 0.039(8) 0.038(7) 0.012(6) -0.001(7) 0.001(7) C05E 0.066(9) 0.034(7) 0.050(8) 0.005(7) 0.022(8) 0.018(7) C05F 0.029(7) 0.041(8) 0.033(7) -0.007(6) -0.003(5) -0.002(6) C05G 0.080(11) 0.037(8) 0.032(7) 0.004(6) 0.007(7) 0.008(8) C05H 0.049(9) 0.072(11) 0.048(9) -0.009(8) 0.000(7) -0.016(8) C05J 0.018(6) 0.024(6) 0.043(7) 0.009(5) -0.003(5) -0.008(5) C05K 0.145(16) 0.017(7) 0.029(7) -0.011(6) -0.033(9) 0.010(8) C05L 0.020(6) 0.026(6) 0.040(7) 0.017(5) -0.010(5) 0.000(5) C05M 0.055(9) 0.031(8) 0.050(8) -0.004(6) -0.007(7) 0.008(7) C05N 0.078(11) 0.039(8) 0.038(8) -0.020(6) -0.003(7) 0.006(8) C05O 0.089(12) 0.090(13) 0.023(7) -0.004(8) -0.005(8) 0.021(10) C05P 0.032(7) 0.047(8) 0.040(7) -0.003(6) 0.006(6) 0.002(6) C05Q 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C0 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C05S 0.016(6) 0.047(8) 0.039(7) 0.002(6) -0.007(5) -0.004(5) C05T 0.099(13) 0.074(12) 0.032(8) -0.017(8) 0.022(8) -0.016(10) C05V 0.129(18) 0.063(13) 0.071(12) -0.022(9) 0.023(12) -0.031(12) C05W 0.137(18) 0.044(10) 0.047(10) 0.000(8) 0.015(11) -0.030(11) C05X 0.055(10) 0.051(10) 0.085(12) -0.030(9) -0.032(9) -0.001(8) C05Y 0.089(8) 0.086(8) 0.059(6) -0.042(6) 0.001(5) -0.015(6) C05Z 0.132(17) 0.037(9) 0.049(10) 0.005(8) -0.022(11) 0.016(10) C061 0.051(9) 0.038(8) 0.063(10) 0.000(7) 0.016(7) -0.001(7) C3AA 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C063 0.123(15) 0.042(9) 0.032(8) 0.004(7) 0.016(9) 0.006(9) C064 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C4AA 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C5AA 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C069 0.086(12) 0.066(11) 0.054(10) 0.020(8) 0.006(9) 0.017(10) C06A 0.039(8) 0.049(9) 0.052(8) 0.003(7) -0.012(7) -0.006(6) C06B 0.17(2) 0.048(11) 0.032(9) 0.009(8) -0.026(12) -0.031(13) C06C 0.095(11) 0.112(12) 0.098(11) -0.009(10) -0.004(8) -0.053(10) C06F 0.14(2) 0.11(2) 0.17(3) 0.08(2) 0.01(2) 0.009(18) C06G 0.089(8) 0.086(8) 0.059(6) -0.042(6) 0.001(5) -0.015(6) C06H 0.16(2) 0.081(16) 0.077(14) -0.017(12) 0.017(15) 0.004(16) C06I 0.095(11) 0.112(12) 0.098(11) -0.009(10) -0.004(8) -0.053(10) C2AA 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C5 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C6 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C7 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C12B 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C3B 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C8B 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C9 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C3A 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C11 0.075(9) 0.087(10) 0.030(8) -0.030(7) -0.016(7) 0.020(7) C1AA 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C13 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C14 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C16 0.029(6) 0.057(8) 0.043(6) -0.004(6) -0.018(5) -0.002(5) C12A 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C17 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C18 0.092(9) 0.096(10) 0.045(6) -0.020(6) -0.025(6) 0.017(8) C0AA 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C8A 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) C12 0.060(7) 0.117(11) 0.046(6) -0.021(6) -0.015(5) 0.004(7) 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 N1 Ir1 N4 89.0(3) . . ? N1 Ir1 N3 96.0(4) . . ? N1 Ir1 N2 170.5(4) . . ? N1 Ir1 C2 93.2(4) . . ? N1 Ir1 C1 79.1(5) . . ? N3 Ir1 N4 78.9(3) . . ? N2 Ir1 N4 99.3(3) . . ? N2 Ir1 N3 90.2(4) . . ? C2 Ir1 N4 170.4(4) . . ? C2 Ir1 N3 91.6(4) . . ? C2 Ir1 N2 79.4(4) . . ? C2 Ir1 C1 96.1(4) . . ? C1 Ir1 N4 93.5(4) . . ? C1 Ir1 N3 171.1(4) . . ? C1 Ir1 N2 95.7(5) . . ? N5 Ir2 N8 97.8(4) . . ? N5 Ir2 N6 169.1(3) . . ? N5 Ir2 N7 90.4(3) . . ? N5 Ir2 C4 92.1(4) . . ? N5 Ir2 C3 80.0(5) . . ? N6 Ir2 N8 89.7(4) . . ? N6 Ir2 N7 99.1(3) . . ? N6 Ir2 C4 79.4(4) . . ? N6 Ir2 C3 93.7(4) . . ? N7 Ir2 N8 76.8(3) . . ? C4 Ir2 N8 93.9(4) . . ? C4 Ir2 N7 170.6(4) . . ? C3 Ir2 N8 171.2(4) . . ? C3 Ir2 N7 94.6(4) . . ? C3 Ir2 C4 94.8(4) . . ? C01G O00C C016 113.7(8) . . ? C012 N4 Ir1 129.7(7) . . ? C012 N4 C02G 116.3(9) . . ? C02G N4 Ir1 113.9(7) . . ? C02B O00E C03R 110.3(8) . . ? C045 O00F C01X 114.8(8) . . ? N01E N5 Ir2 131.6(8) . . ? N01E N5 C01W 111.3(8) . . ? C01W N5 Ir2 116.7(8) . . ? C041 O00H C039 110.9(8) . . ? C042 O00J C05G 114.6(9) . . ? C01V N8 Ir2 113.6(8) . . ? C024 N8 Ir2 127.7(8) . . ? C024 N8 C01V 118.4(11) . . ? C040 O00L C04Q 112.1(9) . . ? N00S N1 Ir1 130.9(9) . . ? N00S N1 C01L 111.6(9) . . ? C01L N1 Ir1 117.3(9) . . ? N00P N6 Ir2 131.2(7) . . ? C010 N6 Ir2 116.4(7) . . ? C010 N6 N00P 112.3(8) . . ? C02U O00O C04U 111.4(9) . . ? N6 N00P N00U 101.6(8) . . ? C00Y N3 Ir1 113.9(7) . . ? C03Y N3 Ir1 129.1(8) . . ? C03Y N3 C00Y 116.9(10) . . ? C051 O00R C03D 112.8(9) . . ? N00W N00S N1 103.9(9) . . ? C01P N7 Ir2 127.7(8) . . ? C01P N7 C02K 117.0(10) . . ? C02K N7 Ir2 115.1(7) . . ? N00P N00U C01B 117.0(9) . . ? C01M N00U N00P 114.7(8) . . ? C01M N00U C01B 127.7(9) . . ? N01E N00V C03K 117.0(10) . . ? C01U N00V N01E 112.8(10) . . ? C01U N00V C03K 130.1(11) . . ? N00S N00W C03J 113.5(10) . . ? N00S N00W C04K 117.6(9) . . ? C03J N00W C04K 128.6(11) . . ? N011 N2 Ir1 132.6(7) . . ? N011 N2 C02Y 112.4(9) . . ? C02Y N2 Ir1 115.0(7) . . ? N3 C00Y C02G 117.8(10) . . ? C01Y C00Y N3 122.3(10) . . ? C01Y C00Y C02G 119.8(10) . . ? N011 N00Z C038 119.7(9) . . ? C031 N00Z N011 112.8(9) . . ? C031 N00Z C038 127.3(10) . . ? N6 C010 C01M 106.2(9) . . ? N6 C010 C02I 115.6(9) . . ? C01M C010 C02I 138.2(10) . . ? N2 N011 N00Z 103.4(8) . . ? N4 C012 C01D 123.9(10) . . ? C018 C013 C021 109.9(9) . . ? C01Q C014 C03I 120.3(11) . . ? C02A C014 C01Q 118.5(11) . . ? C02A C014 C03I 121.0(11) . . ? O00C C016 C01B 113.5(9) . . ? C019 C017 C01S 111.5(9) . . ? C01F C018 C013 121.5(10) . . ? C01F C018 C02B 118.3(10) . . ? C02B C018 C013 120.1(9) . . ? C01G C019 C017 121.9(10) . . ? C02F C019 C017 119.2(10) . . ? C02F C019 C01G 118.6(11) . . ? C02N C2 Ir1 129.7(9) . . ? C03H C2 Ir1 116.1(9) . . ? C03H C2 C02N 113.9(11) . . ? N00U C01B C016 111.9(9) . . ? C030 C01C C03P 123.8(12) . . ? C03I C01D C012 120.7(11) . . ? N00V N01E N5 103.9(9) . . ? C018 C01F C01T 122.0(10) . . ? O00C C01G C019 119.3(9) . . ? O00C C01G C020 121.1(9) . . ? C020 C01G C019 119.5(10) . . ? C02I C4 Ir2 113.6(8) . . ? C02I C4 C047 117.2(11) . . ? C047 C4 Ir2 128.8(9) . . ? C01T C01I C026 121.8(11) . . ? C02J C1 Ir1 114.7(8) . . ? C02J C1 C04B 116.9(11) . . ? C04B C1 Ir1 127.9(9) . . ? C02D C3 Ir2 129.9(9) . . ? C02D C3 C02E 116.4(10) . . ? C02E C3 Ir2 113.7(8) . . ? N1 C01L C02J 114.6(10) . . ? N1 C01L C03J 106.6(10) . . ? C03J C01L C02J 138.8(11) . . ? N00U C01M C010 105.2(9) . . ? C01R C01N C01S 124.1(11) . . ? C02P C01O C04B 120.3(11) . . ? N7 C01P C036 124.1(11) . . ? C046 C01Q C014 120.3(13) . . ? C01N C01R C05F 122.5(11) . . ? C02O C01R C01N 116.9(10) . . ? C02O C01R C05F 120.5(10) . . ? C01N C01S C017 121.6(11) . . ? C01N C01S C040 117.3(11) . . ? C040 C01S C017 121.0(10) . . ? C01F C01T C03E 118.7(10) . . ? C01I C01T C01F 118.3(10) . . ? C01I C01T C03E 122.9(10) . . ? N00V C01U C01W 107.0(11) . . ? N8 C01V C02K 117.4(11) . . ? N8 C01V C03B 120.6(12) . . ? C03B C01V C02K 122.0(11) . . ? N5 C01W C01U 104.9(10) . . ? N5 C01W C02E 115.6(9) . . ? C01U C01W C02E 139.3(11) . . ? O00F C01X C038 113.5(9) . . ? C00Y C01Y C02H 118.2(10) . . ? C00Y C01Y C030 117.8(11) . . ? C02H C01Y C030 123.9(10) . . ? C02M C01Z C022 120.0(11) . . ? C04P C01Z C022 120.8(11) . . ? C04P C01Z C02M 119.1(11) . . ? C01G C020 C02R 121.5(9) . . ? C02Z C020 C01G 120.6(10) . . ? C02Z C020 C02R 117.8(10) . . ? C023 C021 C013 120.5(10) . . ? C023 C021 C045 116.9(11) . . ? C045 C021 C013 122.4(10) . . ? C036 C022 C01Z 120.7(10) . . ? C036 C022 C05L 115.7(10) . . ? C05L C022 C01Z 123.6(10) . . ? C053 C023 C021 123.7(12) . . ? N8 C024 C02L 125.3(12) . . ? C039 C025 C02R 122.1(9) . . ? C039 C025 C04H 118.1(10) . . ? C04H C025 C02R 119.8(10) . . ? C01I C026 C02B 118.5(10) . . ? C01I C026 C035 121.3(10) . . ? C02B C026 C035 119.4(10) . . ? C042 C027 C029 124.2(11) . . ? C04X C027 C029 117.5(11) . . ? C04X C027 C042 117.9(11) . . ? C02P C028 C02J 120.4(11) . . ? C027 C029 C03O 111.4(11) . . ? C014 C02A C03W 119.9(13) . . ? O00E C02B C018 119.6(10) . . ? O00E C02B C026 119.2(10) . . ? C018 C02B C026 121.1(10) . . ? C049 C02C C02I 118.8(11) . . ? C03G C02D C3 122.3(11) . . ? C01W C02E C3 113.7(9) . . ? C03A C02E C3 121.3(10) . . ? C03A C02E C01W 125.0(10) . . ? C019 C02F C03C 121.5(11) . . ? N4 C02G C00Y 115.4(10) . . ? C03P C02G N4 122.6(10) . . ? C03P C02G C00Y 121.9(11) . . ? C01Y C02H C03L 121.2(10) . . ? C044 C02H C01Y 117.2(10) . . ? C044 C02H C03L 121.4(11) . . ? C4 C02I C010 114.9(10) . . ? C02C C02I C010 123.7(10) . . ? C02C C02I C4 121.4(11) . . ? C1 C02J C01L 113.9(10) . . ? C1 C02J C028 121.6(10) . . ? C028 C02J C01L 124.5(10) . . ? N7 C02K C01V 116.8(10) . . ? N7 C02K C05L 123.4(10) . . ? C05L C02K C01V 119.8(11) . . ? C02Q C02L C024 117.6(11) . . ? C03U C02M C01Z 119.2(13) . . ? C03S C02N C2 121.6(12) . . ? C01R C02O C03Q 123.1(11) . . ? C028 C02P C01O 119.8(11) . . ? C02L C02Q C03B 119.1(11) . . ? C02L C02Q C04C 117.4(11) . . ? C03B C02Q C04C 123.4(11) . . ? C025 C02R C020 110.4(8) . . ? C03X C02S C05L 122.4(12) . . ? O00O C02U C05B 118.3(10) . . ? C032 C02U O00O 119.5(10) . . ? C032 C02U C05B 122.1(11) . . ? N2 C02Y C031 106.6(10) . . ? N2 C02Y C03H 114.7(10) . . ? C031 C02Y C03H 138.6(11) . . ? C020 C02Z C03C 121.1(10) . . ? C01C C030 C01Y 120.3(11) . . ? N00Z C031 C02Y 104.8(11) . . ? C02U C032 C03T 122.1(10) . . ? C02U C032 C05P 119.3(10) . . ? C05P C032 C03T 118.5(11) . . ? C03S C033 C03M 118.3(12) . . ? C026 C035 C05J 108.3(9) . . ? C01P C036 C022 121.4(10) . . ? C04T C037 C03C 113.6(11) . . ? C04T C037 C06G 106.2(13) . . ? C05Y C037 C03C 113.5(11) . . ? C05Y C037 C04T 110.5(14) . . ? C05Y C037 C06G 105.5(13) . . ? C06G C037 C03C 106.9(12) . . ? N00Z C038 C01X 113.3(10) . . ? C025 C039 O00H 118.4(9) . . ? C025 C039 C03V 123.2(10) . . ? C03V C039 O00H 118.3(10) . . ? C02E C03A C04O 120.1(11) . . ? C02Q C03B C01V 118.7(11) . . ? C02Q C03B C03X 125.7(11) . . ? C03X C03B C01V 115.6(11) . . ? C02F C03C C037 120.0(11) . . ? C02Z C03C C02F 118.1(11) . . ? C02Z C03C C037 121.8(11) . . ? O00R C03D C03K 113.2(9) . . ? C01T C03E C02W 110.1(9) . . ? C01T C03E C04E 108.6(9) . . ? C01T C03E C04F 112.5(10) . . ? C02W C03E C04E 111.4(10) . . ? C02W C03E C04F 107.1(10) . . ? C04F C03E C04E 107.1(10) . . ? C03N C03F C043 122.0(11) . . ? C04H C03F C03N 116.1(11) . . ? C04H C03F C043 121.7(10) . . ? C02D C03G C04O 121.0(12) . . ? C2 C03H C02Y 113.7(11) . . ? C2 C03H C03M 124.7(12) . . ? C03M C03H C02Y 121.6(11) . . ? C01D C03I C014 118.4(10) . . ? C01D C03I C03P 118.5(10) . . ? C03P C03I C014 123.1(10) . . ? N00W C03J C01L 104.3(11) . . ? N00V C03K C03D 110.1(11) . . ? C04I C03L C02H 116.4(14) . . ? C05K C03L C02H 123.9(13) . . ? C05K C03L C04I 119.7(13) . . ? C033 C03M C03H 119.1(12) . . ? C03F C03N C03V 123.0(11) . . ? C045 C03O C029 123.0(12) . . ? C045 C03O C04Y 119.0(10) . . ? C04Y C03O C029 118.0(11) . . ? C02G C03P C01C 115.7(11) . . ? C03I C03P C01C 126.4(11) . . ? C03I C03P C02G 117.8(10) . . ? C02O C03Q C03T 120.8(10) . . ? C040 C03Q C02O 116.9(11) . . ? C040 C03Q C03T 122.1(10) . . ? O00E C03R C05X 111.3(11) . . ? C02N C03S C033 122.2(13) . . ? C03Q C03T C032 111.8(10) . . ? C02M C03U C04R 122.8(14) . . ? C039 C03V C03N 116.2(11) . . ? C039 C03V C050 123.0(10) . . ? C03N C03V C050 120.7(10) . . ? C04D C03W C02A 119.8(14) . . ? C02S C03X C03B 123.2(12) . . ? N3 C03Y C044 123.9(12) . . ? C04W C03Z C064 122.3(11) . . ? C052 C03Z C04W 116.5(10) . . ? C052 C03Z C064 121.1(11) . . ? O00L C040 C03Q 117.4(10) . . ? C01S C040 O00L 120.9(11) . . ? C01S C040 C03Q 121.6(11) . . ? O00H C041 C04N 111.4(10) . . ? O00J C042 C027 118.9(10) . . ? C04M C042 O00J 118.3(11) . . ? C04M C042 C027 122.8(11) . . ? C03F C043 C2AA 106.0(15) . . ? C03F C043 C13 105.5(11) . . ? C03F C043 C14 112.6(11) . . ? C03F C043 C16 109.0(17) . . ? C0 C043 C03F 112.1(12) . . ? C0 C043 C13 109.7(15) . . ? C0 C043 C14 110.9(14) . . ? C4AA C043 C03F 113.1(18) . . ? C4AA C043 C2AA 117(2) . . ? C4AA C043 C16 106(2) . . ? C13 C043 C14 105.7(13) . . ? C16 C043 C2AA 105.7(17) . . ? C03Y C044 C02H 121.3(12) . . ? O00F C045 C021 119.6(9) . . ? O00F C045 C03O 120.4(10) . . ? C03O C045 C021 120.1(10) . . ? C01Q C046 C04D 118.4(13) . . ? C048 C047 C4 121.9(11) . . ? C047 C048 C049 120.6(11) . . ? C02C C049 C048 120.1(11) . . ? C04V C04A C061 108.6(10) . . ? C05C C04A C04V 113.5(11) . . ? C05C C04A C05O 109.1(11) . . ? C05C C04A C061 106.6(10) . . ? C05O C04A C04V 111.0(10) . . ? C05O C04A C061 107.7(12) . . ? C01O C04B C1 120.9(11) . . ? C054 C04C C02Q 118.9(12) . . ? C05D C04C C02Q 118.5(12) . . ? C05D C04C C054 122.6(12) . . ? C03W C04D C046 122.8(13) . . ? C025 C04H C03F 123.0(11) . . ? C05W C04I C03L 122.3(18) . . ? C04M C04J C04S 109.5(9) . . ? N00W C04K C04U 111.6(10) . . ? C042 C04M C04J 122.9(10) . . ? C042 C04M C04Z 118.6(11) . . ? C04Z C04M C04J 118.1(11) . . ? C041 C04N C05H 114.4(12) . . ? C03G C04O C03A 118.8(11) . . ? C05E C04P C01Z 120.5(13) . . ? C05T C04Q O00L 114.4(14) . . ? C03U C04R C05E 117.7(13) . . ? C051 C04S C04J 120.2(10) . . ? C051 C04S C052 119.1(11) . . ? C052 C04S C04J 120.1(10) . . ? O00O C04U C04K 113.3(10) . . ? C04X C04V C04A 122.5(11) . . ? C04X C04V C04Z 118.3(11) . . ? C04Z C04V C04A 119.1(11) . . ? C05J C04W C03Z 123.4(11) . . ? C027 C04X C04V 122.2(12) . . ? C053 C04Y C03O 122.4(10) . . ? C04V C04Z C04M 120.3(11) . . ? C03V C050 C05B 108.2(9) . . ? O00R C051 C04S 121.5(10) . . ? O00R C051 C05J 118.3(10) . . ? C04S C051 C05J 120.0(11) . . ? C03Z C052 C04S 122.2(11) . . ? C023 C053 C05N 121.1(11) . . ? C04Y C053 C023 117.4(11) . . ? C04Y C053 C05N 121.4(11) . . ? C04C C054 C055 117.9(14) . . ? C056 C055 C054 120.4(15) . . ? C057 C056 C055 121.8(13) . . ? C056 C057 C05D 119.0(14) . . ? C06H O058 C06I 109.8(16) . . ? C02U C05B C050 123.7(10) . . ? C05S C05B C02U 116.1(11) . . ? C05S C05B C050 120.0(10) . . ? C04C C05D C057 118.3(13) . . ? C04P C05E C04R 120.8(14) . . ? C01R C05F C02V 111.1(10) . . ? C059 C05F C01R 108.0(10) . . ? C059 C05F C02V 107.7(12) . . ? C059 C05F C063 110.5(13) . . ? C063 C05F C01R 111.9(11) . . ? C063 C05F C02V 107.6(10) . . ? C05M C05G O00J 112.6(10) . . ? C04W C05J C035 120.3(10) . . ? C04W C05J C051 118.6(11) . . ? C051 C05J C035 120.8(10) . . ? C03L C05K C05Z 118.3(17) . . ? C022 C05L C02S 125.2(11) . . ? C02K C05L C022 118.2(10) . . ? C02K C05L C02S 116.6(11) . . ? C05G C05M C04L 112.4(12) . . ? C053 C05N C9 108.9(14) . . ? C053 C05N C11 102.5(14) . . ? C3AA C05N C053 117.5(15) . . ? C3AA C05N C3A 108(2) . . ? C3AA C05N C11 119(3) . . ? C5AA C05N C053 118.4(15) . . ? C5AA C05N C9 99(3) . . ? C3B C05N C053 101.6(15) . . ? C3B C05N C5AA 111(2) . . ? C3B C05N C9 118(2) . . ? C3A C05N C053 110.1(16) . . ? C3A C05N C11 98(2) . . ? C032 C05P C06A 121.4(12) . . ? C06A C05Q C6 115.7(16) . . ? C06A C05Q C7 108.9(16) . . ? C06A C05Q C12B 113.2(16) . . ? C06A C05Q C12A 107.3(16) . . ? C06A C05Q C17 109.8(16) . . ? C06A C05Q C18 105.5(17) . . ? C6 C05Q C12A 110(2) . . ? C6 C05Q C18 114(2) . . ? C7 C05Q C17 110(2) . . ? C12B C05Q C7 101(2) . . ? C12B C05Q C17 113(2) . . ? C18 C05Q C12A 104(2) . . ? C05B C05S C06A 123.7(11) . . ? C04Q C05T C02T 113.5(14) . . ? Cl09 C05V Cl0A 110.3(9) . . ? C04I C05W C06B 117.1(19) . . ? C05A C05X C03R 114.9(15) . . ? C06B C05Z C05K 120.0(17) . . ? C03Z C064 C8B 107.5(16) . . ? C03Z C064 C0AA 102.2(16) . . ? C03Z C064 C12 110.6(16) . . ? C5 C064 C03Z 115.4(17) . . ? C5 C064 C0AA 108(2) . . ? C1AA C064 C03Z 111.2(17) . . ? C1AA C064 C8B 105(2) . . ? C1AA C064 C12 115.2(17) . . ? C8A C064 C03Z 117.8(17) . . ? C8A C064 C5 106(2) . . ? C8A C064 C0AA 107(2) . . ? C12 C064 C8B 107.1(17) . . ? Cl06 C069 Cl08 110.5(9) . . ? C05P C06A C05Q 121.2(13) . . ? C05S C06A C05P 116.3(12) . . ? C05S C06A C05Q 122.4(12) . . ? C05Z C06B C05W 122.6(16) . . ? O058 C06H C06F 107.0(19) . . ? O058 C06I C06C 107.8(16) . . ? 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 N4 2.140(9) . ? Ir1 N1 2.009(8) . ? Ir1 N3 2.110(9) . ? Ir1 N2 2.050(8) . ? Ir1 C2 2.009(12) . ? Ir1 C1 2.039(12) . ? Ir2 N5 2.017(8) . ? Ir2 N8 2.145(9) . ? Ir2 N6 2.033(9) . ? Ir2 N7 2.144(10) . ? Ir2 C4 2.049(13) . ? Ir2 C3 2.034(11) . ? Cl06 C069 1.746(15) . ? Cl08 C069 1.769(16) . ? Cl09 C05V 1.700(18) . ? Cl0A C05V 1.819(18) . ? O00C C016 1.450(12) . ? O00C C01G 1.384(13) . ? N4 C012 1.309(14) . ? N4 C02G 1.410(14) . ? O00E C02B 1.384(12) . ? O00E C03R 1.457(14) . ? O00F C01X 1.405(13) . ? O00F C045 1.398(14) . ? N5 N01E 1.350(14) . ? N5 C01W 1.355(15) . ? O00H C039 1.438(12) . ? O00H C041 1.431(13) . ? O00J C042 1.398(14) . ? O00J C05G 1.488(16) . ? N8 C01V 1.371(16) . ? N8 C024 1.304(15) . ? O00L C040 1.399(13) . ? O00L C04Q 1.481(17) . ? N1 N00S 1.345(14) . ? N1 C01L 1.357(17) . ? N6 N00P 1.350(12) . ? N6 C010 1.342(13) . ? O00O C02U 1.403(13) . ? O00O C04U 1.435(13) . ? N00P N00U 1.359(12) . ? N3 C00Y 1.401(14) . ? N3 C03Y 1.317(15) . ? O00R C03D 1.433(13) . ? O00R C051 1.387(13) . ? N00S N00W 1.339(13) . ? N7 C01P 1.331(14) . ? N7 C02K 1.343(13) . ? N00U C01B 1.487(13) . ? N00U C01M 1.303(14) . ? N00V N01E 1.345(13) . ? N00V C01U 1.303(15) . ? N00V C03K 1.472(16) . ? N00W C03J 1.354(14) . ? N00W C04K 1.493(14) . ? N2 N011 1.318(12) . ? N2 C02Y 1.360(13) . ? C00Y C01Y 1.387(16) . ? C00Y C02G 1.439(16) . ? N00Z N011 1.354(12) . ? N00Z C031 1.350(14) . ? N00Z C038 1.464(14) . ? C010 C01M 1.383(14) . ? C010 C02I 1.432(15) . ? C012 C01D 1.388(16) . ? C013 C018 1.504(15) . ? C013 C021 1.522(15) . ? C014 C01Q 1.441(17) . ? C014 C02A 1.392(17) . ? C014 C03I 1.486(15) . ? C016 C01B 1.501(14) . ? C017 C019 1.521(15) . ? C017 C01S 1.534(16) . ? C018 C01F 1.385(14) . ? C018 C02B 1.397(15) . ? C019 C01G 1.404(15) . ? C019 C02F 1.383(16) . ? C2 C02N 1.430(16) . ? C2 C03H 1.377(16) . ? C01C C030 1.345(17) . ? C01C C03P 1.420(16) . ? C01D C03I 1.373(16) . ? C01F C01T 1.414(15) . ? C01G C020 1.389(15) . ? C4 C02I 1.409(16) . ? C4 C047 1.414(16) . ? C01I C01T 1.373(16) . ? C01I C026 1.401(15) . ? C1 C02J 1.402(16) . ? C1 C04B 1.404(16) . ? C3 C02D 1.380(16) . ? C3 C02E 1.441(14) . ? C01L C02J 1.442(16) . ? C01L C03J 1.390(16) . ? C01N C01R 1.373(16) . ? C01N C01S 1.388(16) . ? C01O C02P 1.393(17) . ? C01O C04B 1.402(17) . ? C01P C036 1.352(16) . ? C01Q C046 1.368(18) . ? C01R C02O 1.373(16) . ? C01R C05F 1.530(16) . ? C01S C040 1.394(16) . ? C01T C03E 1.526(15) . ? C01U C01W 1.391(16) . ? C01V C02K 1.426(17) . ? C01V C03B 1.425(17) . ? C01W C02E 1.437(16) . ? C01X C038 1.507(16) . ? C01Y C02H 1.417(17) . ? C01Y C030 1.460(16) . ? C01Z C022 1.484(16) . ? C01Z C02M 1.408(17) . ? C01Z C04P 1.403(16) . ? C020 C02R 1.559(14) . ? C020 C02Z 1.364(15) . ? C021 C023 1.401(15) . ? C021 C045 1.411(16) . ? C022 C036 1.392(15) . ? C022 C05L 1.430(16) . ? C023 C053 1.393(17) . ? C024 C02L 1.408(16) . ? C025 C02R 1.522(15) . ? C025 C039 1.369(15) . ? C025 C04H 1.388(14) . ? C026 C02B 1.410(15) . ? C026 C035 1.523(16) . ? C027 C029 1.490(18) . ? C027 C042 1.405(17) . ? C027 C04X 1.369(16) . ? C028 C02J 1.404(15) . ? C028 C02P 1.356(16) . ? C029 C03O 1.521(15) . ? C02A C03W 1.410(17) . ? C02C C02I 1.409(16) . ? C02C C049 1.398(16) . ? C02D C03G 1.379(17) . ? C02E C03A 1.377(16) . ? C02F C03C 1.403(16) . ? C02G C03P 1.406(16) . ? C02H C03L 1.505(16) . ? C02H C044 1.388(16) . ? C02K C05L 1.405(16) . ? C02L C02Q 1.373(17) . ? C02M C03U 1.360(18) . ? C02N C03S 1.375(17) . ? C02O C03Q 1.414(15) . ? C02Q C03B 1.414(17) . ? C02Q C04C 1.527(17) . ? C02S C03X 1.329(18) . ? C02S C05L 1.449(15) . ? C02T C05T 1.53(2) . ? C02U C032 1.381(16) . ? C02U C05B 1.409(16) . ? C02V C05F 1.560(19) . ? C02W C03E 1.526(16) . ? C02Y C031 1.363(17) . ? C02Y C03H 1.469(16) . ? C02Z C03C 1.385(16) . ? C032 C03T 1.512(16) . ? C032 C05P 1.381(17) . ? C033 C03M 1.377(17) . ? C033 C03S 1.376(18) . ? C035 C05J 1.543(16) . ? C037 C03C 1.540(16) . ? C037 C04T 1.49(2) . ? C037 C05Y 1.46(2) . ? C037 C06G 1.50(2) . ? C039 C03V 1.388(15) . ? C03A C04O 1.404(16) . ? C03B C03X 1.422(17) . ? C03D C03K 1.547(16) . ? C03E C04E 1.550(16) . ? C03E C04F 1.534(17) . ? C03F C03N 1.407(16) . ? C03F C043 1.522(16) . ? C03F C04H 1.389(16) . ? C03G C04O 1.383(16) . ? C03H C03M 1.403(16) . ? C03I C03P 1.399(15) . ? C03L C04I 1.40(2) . ? C03L C05K 1.36(2) . ? C03N C03V 1.409(15) . ? C03O C045 1.401(16) . ? C03O C04Y 1.412(18) . ? C03Q C03T 1.508(17) . ? C03Q C040 1.403(16) . ? C03R C05X 1.509(18) . ? C03U C04R 1.39(2) . ? C03V C050 1.481(15) . ? C03W C04D 1.33(2) . ? C03Y C044 1.349(17) . ? C03Z C04W 1.396(17) . ? C03Z C052 1.396(16) . ? C03Z C064 1.525(18) . ? C041 C04N 1.474(16) . ? C042 C04M 1.348(16) . ? C043 C0 1.501(17) . ? C043 C4AA 1.52(2) . ? C043 C2AA 1.59(2) . ? C043 C13 1.534(17) . ? C043 C14 1.545(17) . ? C043 C16 1.56(2) . ? C046 C04D 1.41(2) . ? C047 C048 1.359(17) . ? C048 C049 1.399(17) . ? C04A C04V 1.546(15) . ? C04A C05C 1.504(18) . ? C04A C05O 1.544(18) . ? C04A C061 1.547(18) . ? C04C C054 1.383(18) . ? C04C C05D 1.360(18) . ? C04I C05W 1.35(2) . ? C04J C04M 1.503(16) . ? C04J C04S 1.523(16) . ? C04K C04U 1.499(17) . ? C04L C05M 1.512(18) . ? C04M C04Z 1.418(15) . ? C04N C05H 1.499(19) . ? C04P C05E 1.367(16) . ? C04Q C05T 1.39(2) . ? C04R C05E 1.41(2) . ? C04S C051 1.389(16) . ? C04S C052 1.405(16) . ? C04V C04X 1.395(16) . ? C04V C04Z 1.400(17) . ? C04W C05J 1.379(16) . ? C04Y C053 1.351(18) . ? C050 C05B 1.513(15) . ? C051 C05J 1.411(15) . ? C053 C05N 1.544(17) . ? C054 C055 1.39(2) . ? C055 C056 1.37(2) . ? C056 C057 1.35(2) . ? C057 C05D 1.436(18) . ? O058 C06H 1.40(2) . ? O058 C06I 1.42(2) . ? C059 C05F 1.511(18) . ? C05A C05X 1.464(18) . ? C05B C05S 1.392(16) . ? C05F C063 1.520(18) . ? C05G C05M 1.460(19) . ? C05K C05Z 1.41(2) . ? C05N C3AA 1.54(2) . ? C05N C5AA 1.54(2) . ? C05N C3B 1.54(2) . ? C05N C9 1.57(2) . ? C05N C3A 1.54(2) . ? C05N C11 1.56(2) . ? C05P C06A 1.411(18) . ? C05Q C06A 1.52(2) . ? C05Q C6 1.55(2) . ? C05Q C7 1.56(2) . ? C05Q C12B 1.55(2) . ? C05Q C12A 1.57(2) . ? C05Q C17 1.57(2) . ? C05Q C18 1.56(2) . ? C05S C06A 1.406(18) . ? C05W C06B 1.39(3) . ? C05Z C06B 1.33(3) . ? C064 C5 1.50(2) . ? C064 C8B 1.56(2) . ? C064 C1AA 1.503(19) . ? C064 C0AA 1.54(2) . ? C064 C8A 1.50(2) . ? C064 C12 1.527(18) . ? C06C C06I 1.50(2) . ? C06F C06H 1.57(2) . ? 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 N4 C012 C01D 173.0(8) . . . . ? Ir1 N4 C02G C00Y -1.1(12) . . . . ? Ir1 N4 C02G C03P -177.2(8) . . . . ? Ir1 N1 N00S N00W -175.5(6) . . . . ? Ir1 N1 C01L C02J -1.1(12) . . . . ? Ir1 N1 C01L C03J 177.2(7) . . . . ? Ir1 N3 C00Y C01Y 179.0(8) . . . . ? Ir1 N3 C00Y C02G -1.9(12) . . . . ? Ir1 N3 C03Y C044 -177.3(9) . . . . ? Ir1 N2 N011 N00Z 177.2(8) . . . . ? Ir1 N2 C02Y C031 -177.8(8) . . . . ? Ir1 N2 C02Y C03H 5.1(12) . . . . ? Ir1 C2 C02N C03S -169.3(9) . . . . ? Ir1 C2 C03H C02Y -9.9(13) . . . . ? Ir1 C2 C03H C03M 168.0(9) . . . . ? Ir1 C1 C02J C01L -8.5(12) . . . . ? Ir1 C1 C02J C028 173.7(8) . . . . ? Ir1 C1 C04B C01O -173.5(9) . . . . ? Ir2 N5 N01E N00V 173.4(7) . . . . ? Ir2 N5 C01W C01U -174.6(7) . . . . ? Ir2 N5 C01W C02E 0.8(12) . . . . ? Ir2 N8 C01V C02K -5.6(13) . . . . ? Ir2 N8 C01V C03B 175.7(9) . . . . ? Ir2 N8 C024 C02L -175.2(9) . . . . ? Ir2 N6 N00P N00U 179.0(7) . . . . ? Ir2 N6 C010 C01M -179.9(8) . . . . ? Ir2 N6 C010 C02I 2.5(13) . . . . ? Ir2 N7 C01P C036 -173.0(8) . . . . ? Ir2 N7 C02K C01V -0.9(13) . . . . ? Ir2 N7 C02K C05L 176.4(8) . . . . ? Ir2 C4 C02I C010 3.9(13) . . . . ? Ir2 C4 C02I C02C -175.6(9) . . . . ? Ir2 C4 C047 C048 173.9(9) . . . . ? Ir2 C3 C02D C03G 175.1(9) . . . . ? Ir2 C3 C02E C01W 5.2(12) . . . . ? Ir2 C3 C02E C03A -174.3(9) . . . . ? O00C C016 C01B N00U -66.0(12) . . . . ? O00C C01G C020 C02R -8.4(16) . . . . ? O00C C01G C020 C02Z 175.9(10) . . . . ? N4 C012 C01D C03I 3.0(17) . . . . ? N4 C02G C03P C01C -175.6(10) . . . . ? N4 C02G C03P C03I 4.4(16) . . . . ? O00E C03R C05X C05A 77.2(17) . . . . ? O00F C01X C038 N00Z 65.9(12) . . . . ? N5 C01W C02E C3 -4.0(14) . . . . ? N5 C01W C02E C03A 175.5(10) . . . . ? O00H C039 C03V C03N 176.1(9) . . . . ? O00H C039 C03V C050 -8.8(16) . . . . ? O00H C041 C04N C05H -69.9(15) . . . . ? O00J C042 C04M C04J -6.9(16) . . . . ? O00J C042 C04M C04Z -179.7(9) . . . . ? O00J C05G C05M C04L -175.5(11) . . . . ? N8 C01V C02K N7 4.5(16) . . . . ? N8 C01V C02K C05L -172.9(10) . . . . ? N8 C01V C03B C02Q -3.5(18) . . . . ? N8 C01V C03B C03X 178.1(11) . . . . ? N8 C024 C02L C02Q 4.0(19) . . . . ? O00L C04Q C05T C02T 179.5(12) . . . . ? N1 N00S N00W C03J -0.7(12) . . . . ? N1 N00S N00W C04K -175.4(9) . . . . ? N1 C01L C02J C1 6.3(14) . . . . ? N1 C01L C02J C028 -176.0(10) . . . . ? N1 C01L C03J N00W -1.8(13) . . . . ? N6 N00P N00U C01B 171.9(9) . . . . ? N6 N00P N00U C01M -0.5(12) . . . . ? N6 C010 C01M N00U 1.5(14) . . . . ? N6 C010 C02I C4 -4.3(15) . . . . ? N6 C010 C02I C02C 175.2(11) . . . . ? O00O C02U C032 C03T -7.7(17) . . . . ? O00O C02U C032 C05P 176.8(11) . . . . ? O00O C02U C05B C050 10.1(17) . . . . ? O00O C02U C05B C05S -174.9(10) . . . . ? N00P N6 C010 C01M -2.0(13) . . . . ? N00P N6 C010 C02I -179.6(9) . . . . ? N00P N00U C01B C016 157.2(9) . . . . ? N00P N00U C01M C010 -0.6(14) . . . . ? N3 C00Y C01Y C02H -2.2(16) . . . . ? N3 C00Y C01Y C030 174.7(10) . . . . ? N3 C00Y C02G N4 2.0(14) . . . . ? N3 C00Y C02G C03P 178.2(10) . . . . ? N3 C03Y C044 C02H 0(2) . . . . ? O00R C03D C03K N00V -64.6(14) . . . . ? O00R C051 C05J C035 -14.1(16) . . . . ? O00R C051 C05J C04W 171.8(10) . . . . ? N00S N1 C01L C02J -176.8(9) . . . . ? N00S N1 C01L C03J 1.5(12) . . . . ? N00S N00W C03J C01L 1.6(14) . . . . ? N00S N00W C04K C04U -161.8(10) . . . . ? N7 C01P C036 C022 -1.1(17) . . . . ? N7 C02K C05L C022 -4.2(17) . . . . ? N7 C02K C05L C02S 174.7(11) . . . . ? N00V C01U C01W N5 0.3(13) . . . . ? N00V C01U C01W C02E -173.4(13) . . . . ? N00W C04K C04U O00O 67.8(14) . . . . ? N2 C02Y C031 N00Z 0.0(13) . . . . ? N2 C02Y C03H C2 3.0(14) . . . . ? N2 C02Y C03H C03M -175.0(11) . . . . ? C00Y N3 C03Y C044 -0.2(18) . . . . ? C00Y C01Y C02H C03L -174.2(12) . . . . ? C00Y C01Y C02H C044 1.4(17) . . . . ? C00Y C01Y C030 C01C 5.5(17) . . . . ? C00Y C02G C03P C01C 8.4(16) . . . . ? C00Y C02G C03P C03I -171.6(10) . . . . ? C010 N6 N00P N00U 1.5(11) . . . . ? N011 N2 C02Y C031 0.0(13) . . . . ? N011 N2 C02Y C03H -177.1(9) . . . . ? N011 N00Z C031 C02Y -0.1(13) . . . . ? N011 N00Z C038 C01X -152.6(9) . . . . ? C012 N4 C02G C00Y 176.0(9) . . . . ? C012 N4 C02G C03P -0.1(15) . . . . ? C012 C01D C03I C014 -176.6(10) . . . . ? C012 C01D C03I C03P 1.5(16) . . . . ? C013 C018 C01F C01T -176.3(10) . . . . ? C013 C018 C02B O00E -0.6(14) . . . . ? C013 C018 C02B C026 175.4(10) . . . . ? C013 C021 C023 C053 173.4(11) . . . . ? C013 C021 C045 O00F 11.9(17) . . . . ? C013 C021 C045 C03O -167.7(11) . . . . ? C014 C01Q C046 C04D 2.0(19) . . . . ? C014 C02A C03W C04D 2.4(19) . . . . ? C014 C03I C03P C01C -6.8(18) . . . . ? C014 C03I C03P C02G 173.2(10) . . . . ? C016 O00C C01G C019 110.7(11) . . . . ? C016 O00C C01G C020 -72.7(12) . . . . ? C017 C019 C01G O00C 7.5(16) . . . . ? C017 C019 C01G C020 -169.2(10) . . . . ? C017 C019 C02F C03C 176.0(10) . . . . ? C017 C01S C040 O00L 0.1(17) . . . . ? C017 C01S C040 C03Q 175.0(10) . . . . ? C018 C013 C021 C023 -62.6(14) . . . . ? C018 C013 C021 C045 111.8(12) . . . . ? C018 C01F C01T C01I 0.2(16) . . . . ? C018 C01F C01T C03E 176.1(10) . . . . ? C019 C017 C01S C01N 102.8(12) . . . . ? C019 C017 C01S C040 -74.5(14) . . . . ? C019 C01G C020 C02R 168.2(9) . . . . ? C019 C01G C020 C02Z -7.5(16) . . . . ? C019 C02F C03C C02Z -5.8(18) . . . . ? C019 C02F C03C C037 177.3(11) . . . . ? C2 C02N C03S C033 0.6(18) . . . . ? C2 C03H C03M C033 4.0(19) . . . . ? C01B N00U C01M C010 -172.1(10) . . . . ? C01D C03I C03P C01C 175.1(11) . . . . ? C01D C03I C03P C02G -4.9(15) . . . . ? N01E N5 C01W C01U -0.3(12) . . . . ? N01E N5 C01W C02E 175.1(9) . . . . ? N01E N00V C01U C01W -0.2(14) . . . . ? N01E N00V C03K C03D 166.1(10) . . . . ? C01F C018 C02B O00E -177.1(9) . . . . ? C01F C018 C02B C026 -1.2(15) . . . . ? C01F C01T C03E C02W -55.8(13) . . . . ? C01F C01T C03E C04E 66.5(13) . . . . ? C01F C01T C03E C04F -175.2(10) . . . . ? C01G O00C C016 C01B -86.8(11) . . . . ? C01G C019 C02F C03C 2.2(17) . . . . ? C01G C020 C02R C025 -112.8(11) . . . . ? C01G C020 C02Z C03C 3.8(18) . . . . ? C4 C047 C048 C049 -2.0(18) . . . . ? C01I C01T C03E C02W 119.9(12) . . . . ? C01I C01T C03E C04E -117.8(12) . . . . ? C01I C01T C03E C04F 0.5(15) . . . . ? C01I C026 C02B O00E 177.7(9) . . . . ? C01I C026 C02B C018 1.7(15) . . . . ? C01I C026 C035 C05J -88.7(12) . . . . ? C3 C02D C03G C04O 0.2(18) . . . . ? C3 C02E C03A C04O -2.1(17) . . . . ? C01L N1 N00S N00W -0.5(11) . . . . ? C01M N00U C01B C016 -31.5(16) . . . . ? C01M C010 C02I C4 179.2(15) . . . . ? C01M C010 C02I C02C -1(2) . . . . ? C01N C01R C02O C03Q -1.5(16) . . . . ? C01N C01R C05F C02V -29.9(15) . . . . ? C01N C01R C05F C059 87.9(15) . . . . ? C01N C01R C05F C063 -150.2(12) . . . . ? C01N C01S C040 O00L -177.3(10) . . . . ? C01N C01S C040 C03Q -2.3(17) . . . . ? C01P N7 C02K C01V -176.7(10) . . . . ? C01P N7 C02K C05L 0.6(16) . . . . ? C01Q C014 C02A C03W 2.0(17) . . . . ? C01Q C014 C03I C01D 134.8(12) . . . . ? C01Q C014 C03I C03P -43.3(16) . . . . ? C01Q C046 C04D C03W 3(2) . . . . ? C01R C01N C01S C017 -176.2(10) . . . . ? C01R C01N C01S C040 1.2(17) . . . . ? C01R C02O C03Q C03T 174.4(10) . . . . ? C01R C02O C03Q C040 0.4(17) . . . . ? C01S C017 C019 C01G 108.3(12) . . . . ? C01S C017 C019 C02F -65.3(14) . . . . ? C01S C01N C01R C02O 0.7(17) . . . . ? C01S C01N C01R C05F -176.3(11) . . . . ? C01T C01I C026 C02B -1.3(16) . . . . ? C01T C01I C026 C035 168.4(10) . . . . ? C01U N00V N01E N5 0.0(13) . . . . ? C01U N00V C03K C03D -18.1(18) . . . . ? C01U C01W C02E C3 169.3(13) . . . . ? C01U C01W C02E C03A -11(2) . . . . ? C01V N8 C024 C02L -0.7(18) . . . . ? C01V C02K C05L C022 173.0(10) . . . . ? C01V C02K C05L C02S -8.0(16) . . . . ? C01V C03B C03X C02S -2(2) . . . . ? C01W N5 N01E N00V 0.2(11) . . . . ? C01W C02E C03A C04O 178.5(11) . . . . ? C01X O00F C045 C021 73.9(13) . . . . ? C01X O00F C045 C03O -106.5(12) . . . . ? C01Y C00Y C02G N4 -178.9(10) . . . . ? C01Y C00Y C02G C03P -2.7(16) . . . . ? C01Y C02H C03L C04I -135.7(13) . . . . ? C01Y C02H C03L C05K 47.4(19) . . . . ? C01Y C02H C044 C03Y -0.2(19) . . . . ? C01Z C022 C036 C01P 175.4(10) . . . . ? C01Z C022 C05L C02K -173.0(10) . . . . ? C01Z C022 C05L C02S 8.2(18) . . . . ? C01Z C02M C03U C04R 2.1(19) . . . . ? C01Z C04P C05E C04R 2.0(19) . . . . ? C020 C02Z C03C C02F 2.8(18) . . . . ? C020 C02Z C03C C037 179.7(12) . . . . ? C021 C013 C018 C01F 90.8(12) . . . . ? C021 C013 C018 C02B -85.6(12) . . . . ? C021 C023 C053 C04Y -4.3(18) . . . . ? C021 C023 C053 C05N 179.8(11) . . . . ? C022 C01Z C02M C03U -178.8(11) . . . . ? C022 C01Z C04P C05E 176.7(11) . . . . ? C023 C021 C045 O00F -173.5(10) . . . . ? C023 C021 C045 C03O 6.9(16) . . . . ? C023 C053 C05N C3AA -4(2) . . . . ? C023 C053 C05N C5AA -141(2) . . . . ? C023 C053 C05N C3B 96.9(19) . . . . ? C023 C053 C05N C9 -29(2) . . . . ? C023 C053 C05N C3A 119.9(18) . . . . ? C023 C053 C05N C11 -137(2) . . . . ? C024 N8 C01V C02K 179.1(10) . . . . ? C024 N8 C01V C03B 0.5(16) . . . . ? C024 C02L C02Q C03B -6.9(18) . . . . ? C024 C02L C02Q C04C 176.5(11) . . . . ? C025 C039 C03V C03N -8.4(17) . . . . ? C025 C039 C03V C050 166.8(10) . . . . ? C026 C01I C01T C01F 0.4(16) . . . . ? C026 C01I C01T C03E -175.3(10) . . . . ? C026 C035 C05J C04W 54.7(14) . . . . ? C026 C035 C05J C051 -119.4(11) . . . . ? C027 C029 C03O C045 -109.5(14) . . . . ? C027 C029 C03O C04Y 67.6(14) . . . . ? C027 C042 C04M C04J 171.0(10) . . . . ? C027 C042 C04M C04Z -1.8(16) . . . . ? C029 C027 C042 O00J 6.7(17) . . . . ? C029 C027 C042 C04M -171.2(11) . . . . ? C029 C027 C04X C04V 172.7(11) . . . . ? C029 C03O C045 O00F -9.4(17) . . . . ? C029 C03O C045 C021 170.3(11) . . . . ? C029 C03O C04Y C053 -176.2(12) . . . . ? C02A C014 C01Q C046 -4.2(18) . . . . ? C02A C014 C03I C01D -40.8(15) . . . . ? C02A C014 C03I C03P 141.1(12) . . . . ? C02A C03W C04D C046 -5(2) . . . . ? C02B O00E C03R C05X 173.5(11) . . . . ? C02B C018 C01F C01T 0.2(15) . . . . ? C02B C026 C035 C05J 80.8(12) . . . . ? C02D C3 C02E C01W -175.7(10) . . . . ? C02D C3 C02E C03A 4.8(16) . . . . ? C02D C03G C04O C03A 2.8(17) . . . . ? C02E C3 C02D C03G -3.8(17) . . . . ? C02E C03A C04O C03G -1.7(17) . . . . ? C02F C019 C01G O00C -178.9(10) . . . . ? C02F C019 C01G C020 4.5(16) . . . . ? C02G N4 C012 C01D -3.6(15) . . . . ? C02G C00Y C01Y C02H 178.8(10) . . . . ? C02G C00Y C01Y C030 -4.4(16) . . . . ? C02H C01Y C030 C01C -177.9(12) . . . . ? C02H C03L C04I C05W -179.7(14) . . . . ? C02H C03L C05K C05Z 178.9(13) . . . . ? C02I C010 C01M N00U 178.3(14) . . . . ? C02I C4 C047 C048 1.8(17) . . . . ? C02I C02C C049 C048 -3.0(18) . . . . ? C02J C1 C04B C01O -1.8(17) . . . . ? C02J C01L C03J N00W 175.9(13) . . . . ? C02J C028 C02P C01O -3.4(18) . . . . ? C02K N7 C01P C036 2.1(16) . . . . ? C02K C01V C03B C02Q 177.9(11) . . . . ? C02K C01V C03B C03X -0.5(18) . . . . ? C02L C02Q C03B C01V 6.8(19) . . . . ? C02L C02Q C03B C03X -175.0(13) . . . . ? C02L C02Q C04C C054 50.1(17) . . . . ? C02L C02Q C04C C05D -127.1(14) . . . . ? C02M C01Z C022 C036 42.9(15) . . . . ? C02M C01Z C022 C05L -139.2(12) . . . . ? C02M C01Z C04P C05E -0.3(17) . . . . ? C02M C03U C04R C05E 0(2) . . . . ? C02N C2 C03H C02Y 176.4(9) . . . . ? C02N C2 C03H C03M -5.6(17) . . . . ? C02O C01R C05F C02V 153.2(11) . . . . ? C02O C01R C05F C059 -89.0(14) . . . . ? C02O C01R C05F C063 32.9(16) . . . . ? C02O C03Q C03T C032 -98.7(12) . . . . ? C02O C03Q C040 O00L 176.7(10) . . . . ? C02O C03Q C040 C01S 1.6(17) . . . . ? C02P C01O C04B C1 0.1(18) . . . . ? C02P C028 C02J C1 1.7(17) . . . . ? C02P C028 C02J C01L -175.8(11) . . . . ? C02Q C03B C03X C02S 179.8(14) . . . . ? C02Q C04C C054 C055 -175.1(12) . . . . ? C02Q C04C C05D C057 177.4(12) . . . . ? C02R C020 C02Z C03C -172.1(10) . . . . ? C02R C025 C039 O00H 3.6(15) . . . . ? C02R C025 C039 C03V -171.9(10) . . . . ? C02R C025 C04H C03F 178.4(10) . . . . ? C02U O00O C04U C04K 87.9(12) . . . . ? C02U C032 C03T C03Q -118.4(13) . . . . ? C02U C032 C05P C06A -2.4(19) . . . . ? C02U C05B C05S C06A -1.5(19) . . . . ? C02Y N2 N011 N00Z -0.1(12) . . . . ? C02Y C03H C03M C033 -178.2(11) . . . . ? C02Z C020 C02R C025 63.1(13) . . . . ? C030 C01C C03P C02G -7.4(17) . . . . ? C030 C01C C03P C03I 172.6(12) . . . . ? C030 C01Y C02H C03L 9.2(19) . . . . ? C030 C01Y C02H C044 -175.2(11) . . . . ? C031 N00Z N011 N2 0.1(12) . . . . ? C031 N00Z C038 C01X 33.0(16) . . . . ? C031 C02Y C03H C2 -172.9(14) . . . . ? C031 C02Y C03H C03M 9(2) . . . . ? C032 C02U C05B C050 -165.7(11) . . . . ? C032 C02U C05B C05S 9.3(18) . . . . ? C032 C05P C06A C05Q -174.7(13) . . . . ? C032 C05P C06A C05S 9(2) . . . . ? C035 C026 C02B O00E 7.8(14) . . . . ? C035 C026 C02B C018 -168.2(10) . . . . ? C036 C022 C05L C02K 5.0(15) . . . . ? C036 C022 C05L C02S -173.9(11) . . . . ? C038 N00Z N011 N2 -175.1(9) . . . . ? C038 N00Z C031 C02Y 174.7(10) . . . . ? C039 O00H C041 C04N -174.6(10) . . . . ? C039 C025 C02R C020 89.6(12) . . . . ? C039 C025 C04H C03F 0.1(17) . . . . ? C039 C03V C050 C05B -82.5(13) . . . . ? C03B C01V C02K N7 -176.9(11) . . . . ? C03B C01V C02K C05L 5.7(17) . . . . ? C03B C02Q C04C C054 -126.3(14) . . . . ? C03B C02Q C04C C05D 56.5(18) . . . . ? C03D O00R C051 C04S 104.6(12) . . . . ? C03D O00R C051 C05J -71.7(13) . . . . ? C03F C03N C03V C039 4.3(17) . . . . ? C03F C03N C03V C050 -170.9(11) . . . . ? C03H C2 C02N C03S 3.3(16) . . . . ? C03H C02Y C031 N00Z 176.1(12) . . . . ? C03I C014 C01Q C046 -179.9(11) . . . . ? C03I C014 C02A C03W 177.7(11) . . . . ? C03J N00W C04K C04U 24.4(18) . . . . ? C03J C01L C02J C1 -171.2(14) . . . . ? C03J C01L C02J C028 6(2) . . . . ? C03K N00V N01E N5 176.5(9) . . . . ? C03K N00V C01U C01W -176.1(11) . . . . ? C03L C02H C044 C03Y 175.4(13) . . . . ? C03L C04I C05W C06B 2(2) . . . . ? C03L C05K C05Z C06B -1(2) . . . . ? C03M C033 C03S C02N -2.5(19) . . . . ? C03N C03F C043 C0 121.3(15) . . . . ? C03N C03F C043 C4AA -95(2) . . . . ? C03N C03F C043 C2AA 34(2) . . . . ? C03N C03F C043 C13 -119.3(14) . . . . ? C03N C03F C043 C14 -4.6(17) . . . . ? C03N C03F C043 C16 147.8(18) . . . . ? C03N C03F C04H C025 -3.7(17) . . . . ? C03N C03V C050 C05B 92.4(12) . . . . ? C03O C04Y C053 C023 4.4(19) . . . . ? C03O C04Y C053 C05N -179.8(11) . . . . ? C03P C01C C030 C01Y 0.6(19) . . . . ? C03R O00E C02B C018 -92.4(12) . . . . ? C03R O00E C02B C026 91.6(12) . . . . ? C03S C033 C03M C03H 0.4(19) . . . . ? C03T C032 C05P C06A -178.1(12) . . . . ? C03T C03Q C040 O00L 2.8(17) . . . . ? C03T C03Q C040 C01S -172.3(11) . . . . ? C03U C04R C05E C04P -2(2) . . . . ? C03V C050 C05B C02U 114.9(12) . . . . ? C03V C050 C05B C05S -59.9(14) . . . . ? C03X C02S C05L C022 -175.3(13) . . . . ? C03X C02S C05L C02K 6(2) . . . . ? C03Y N3 C00Y C01Y 1.5(16) . . . . ? C03Y N3 C00Y C02G -179.4(10) . . . . ? C03Z C04W C05J C035 -172.9(12) . . . . ? C03Z C04W C05J C051 1.2(19) . . . . ? C040 O00L C04Q C05T -70.2(17) . . . . ? C040 C03Q C03T C032 74.9(15) . . . . ? C041 O00H C039 C025 90.8(12) . . . . ? C041 O00H C039 C03V -93.4(12) . . . . ? C042 O00J C05G C05M 71.5(14) . . . . ? C042 C027 C029 C03O 77.3(15) . . . . ? C042 C027 C04X C04V -0.6(17) . . . . ? C042 C04M C04Z C04V 1.1(16) . . . . ? C043 C03F C03N C03V 176.0(11) . . . . ? C043 C03F C04H C025 -178.4(10) . . . . ? C044 C02H C03L C04I 48.8(19) . . . . ? C044 C02H C03L C05K -128.1(15) . . . . ? C045 O00F C01X C038 83.7(11) . . . . ? C045 C021 C023 C053 -1.3(17) . . . . ? C045 C03O C04Y C053 1.1(18) . . . . ? C047 C4 C02I C010 177.2(10) . . . . ? C047 C4 C02I C02C -2.3(16) . . . . ? C047 C048 C049 C02C 2.6(18) . . . . ? C049 C02C C02I C010 -176.5(11) . . . . ? C049 C02C C02I C4 2.9(17) . . . . ? C04A C04V C04X C027 176.2(11) . . . . ? C04A C04V C04Z C04M -176.6(10) . . . . ? C04B C1 C02J C01L 178.7(10) . . . . ? C04B C1 C02J C028 0.9(16) . . . . ? C04B C01O C02P C028 2.6(19) . . . . ? C04C C02Q C03B C01V -176.9(11) . . . . ? C04C C02Q C03B C03X 1(2) . . . . ? C04C C054 C055 C056 -3(2) . . . . ? C04H C025 C02R C020 -88.6(12) . . . . ? C04H C025 C039 O00H -178.1(9) . . . . ? C04H C025 C039 C03V 6.4(17) . . . . ? C04H C03F C03N C03V 1.4(18) . . . . ? C04H C03F C043 C0 -64.3(17) . . . . ? C04H C03F C043 C4AA 79(2) . . . . ? C04H C03F C043 C2AA -151.3(17) . . . . ? C04H C03F C043 C13 55.0(16) . . . . ? C04H C03F C043 C14 169.8(13) . . . . ? C04H C03F C043 C16 -38(2) . . . . ? C04I C03L C05K C05Z 2(2) . . . . ? C04I C05W C06B C05Z -2(3) . . . . ? C04J C04M C04Z C04V -172.1(10) . . . . ? C04J C04S C051 O00R 16.2(17) . . . . ? C04J C04S C051 C05J -167.6(11) . . . . ? C04J C04S C052 C03Z 171.8(12) . . . . ? C04K N00W C03J C01L 175.5(10) . . . . ? C04M C04J C04S C051 114.6(12) . . . . ? C04M C04J C04S C052 -56.6(15) . . . . ? C04P C01Z C022 C036 -134.0(12) . . . . ? C04P C01Z C022 C05L 43.8(16) . . . . ? C04P C01Z C02M C03U -1.8(17) . . . . ? C04Q O00L C040 C01S -78.9(15) . . . . ? C04Q O00L C040 C03Q 106.0(13) . . . . ? C04S C04J C04M C042 -79.9(13) . . . . ? C04S C04J C04M C04Z 92.9(12) . . . . ? C04S C051 C05J C035 169.6(10) . . . . ? C04S C051 C05J C04W -4.6(17) . . . . ? C04T C037 C03C C02F -31.3(18) . . . . ? C04T C037 C03C C02Z 151.9(13) . . . . ? C04U O00O C02U C032 -110.8(12) . . . . ? C04U O00O C02U C05B 73.3(13) . . . . ? C04W C03Z C052 C04S -4(2) . . . . ? C04W C03Z C064 C5 -133(2) . . . . ? C04W C03Z C064 C8B -46(2) . . . . ? C04W C03Z C064 C1AA 68(2) . . . . ? C04W C03Z C064 C0AA 110.0(19) . . . . ? C04W C03Z C064 C8A -7(3) . . . . ? C04W C03Z C064 C12 -162.4(18) . . . . ? C04X C027 C029 C03O -95.5(13) . . . . ? C04X C027 C042 O00J 179.5(10) . . . . ? C04X C027 C042 C04M 1.6(17) . . . . ? C04X C04V C04Z C04M -0.2(16) . . . . ? C04Y C03O C045 O00F 173.5(10) . . . . ? C04Y C03O C045 C021 -6.9(17) . . . . ? C04Y C053 C05N C3AA -179.6(19) . . . . ? C04Y C053 C05N C5AA 43(3) . . . . ? C04Y C053 C05N C3B -78.8(19) . . . . ? C04Y C053 C05N C9 155.4(18) . . . . ? C04Y C053 C05N C3A -56(2) . . . . ? C04Y C053 C05N C11 48(3) . . . . ? C04Z C04V C04X C027 0.0(17) . . . . ? C050 C05B C05S C06A 173.6(12) . . . . ? C051 O00R C03D C03K -87.6(12) . . . . ? C051 C04S C052 C03Z 0.5(19) . . . . ? C052 C03Z C04W C05J 3(2) . . . . ? C052 C03Z C064 C5 45(2) . . . . ? C052 C03Z C064 C8B 131.7(19) . . . . ? C052 C03Z C064 C1AA -114(2) . . . . ? C052 C03Z C064 C0AA -72(2) . . . . ? C052 C03Z C064 C8A 171(2) . . . . ? C052 C03Z C064 C12 15(2) . . . . ? C052 C04S C051 O00R -172.5(11) . . . . ? C052 C04S C051 C05J 3.7(18) . . . . ? C054 C04C C05D C057 0(2) . . . . ? C054 C055 C056 C057 2(2) . . . . ? C055 C056 C057 C05D 0(2) . . . . ? C056 C057 C05D C04C -1(2) . . . . ? C05B C02U C032 C03T 168.1(12) . . . . ? C05B C02U C032 C05P -7.5(18) . . . . ? C05B C05S C06A C05P -7(2) . . . . ? C05B C05S C06A C05Q 176.7(13) . . . . ? C05C C04A C04V C04X 20.4(16) . . . . ? C05C C04A C04V C04Z -163.4(11) . . . . ? C05D C04C C054 C055 2(2) . . . . ? C05F C01R C02O C03Q 175.5(10) . . . . ? C05G O00J C042 C027 74.6(13) . . . . ? C05G O00J C042 C04M -107.4(12) . . . . ? C05K C03L C04I C05W -3(2) . . . . ? C05K C05Z C06B C05W 1(3) . . . . ? C05L C022 C036 C01P -2.6(15) . . . . ? C05L C02S C03X C03B -1(2) . . . . ? C05O C04A C04V C04X 143.8(13) . . . . ? C05O C04A C04V C04Z -40.0(16) . . . . ? C05P C032 C03T C03Q 57.2(15) . . . . ? C05Y C037 C03C C02F -158.7(14) . . . . ? C05Y C037 C03C C02Z 24.5(19) . . . . ? C061 C04A C04V C04X -97.9(14) . . . . ? C061 C04A C04V C04Z 78.3(13) . . . . ? C064 C03Z C04W C05J -179.6(13) . . . . ? C064 C03Z C052 C04S 178.7(13) . . . . ? C06G C037 C03C C02F 85.4(14) . . . . ? C06G C037 C03C C02Z -91.4(15) . . . . ? C06H O058 C06I C06C -177.9(18) . . . . ? C06I O058 C06H C06F -176.0(18) . . . . ? C6 C05Q C06A C05P -8(3) . . . . ? C6 C05Q C06A C05S 168(2) . . . . ? C7 C05Q C06A C05P 72(2) . . . . ? C7 C05Q C06A C05S -112(2) . . . . ? C12B C05Q C06A C05P -176(2) . . . . ? C12B C05Q C06A C05S 0(3) . . . . ? C12A C05Q C06A C05P -131.3(19) . . . . ? C12A C05Q C06A C05S 44(2) . . . . ? C17 C05Q C06A C05P -48(2) . . . . ? C17 C05Q C06A C05S 127(2) . . . . ? C18 C05Q C06A C05P 119(2) . . . . ? C18 C05Q C06A C05S -66(2) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.691(7) 2 0.309(7) 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 0.042 -0.248 0.252 676.1 268.1 ? 2 -0.042 0.248 0.752 676.1 263.9 ? 3 0.071 0.165 0.152 27.2 0.0 ? 4 -0.071 0.835 0.652 27.2 0.0 ? 5 0.056 0.637 0.877 11.6 0.0 ? 6 0.138 0.781 0.754 42.6 0.0 ? 7 0.362 0.281 0.254 42.6 0.0 ? 8 0.458 0.252 0.752 676.1 265.5 ? 9 0.542 0.748 0.252 676.1 266.5 ? 10 0.429 0.665 0.652 27.2 0.0 ? 11 0.444 0.137 0.377 11.6 0.0 ? 12 0.571 0.335 0.152 27.2 0.0 ? 13 0.556 0.863 0.877 11.6 0.0 ? 14 0.638 0.719 0.754 42.6 2.5 ? 15 0.862 0.219 0.254 42.6 2.1 ? 16 0.944 0.363 0.377 11.6 0.0 ?