#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:34:01 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270117 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708599.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_7708599 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 '2(C74 H87 Ir N8 O4), 2(F6 P)' _chemical_formula_sum 'C148 H174 F12 Ir2 N16 O8 P2' _chemical_formula_weight 2979.36 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens 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 105.9690(10) _cell_angle_beta 90.215(2) _cell_angle_gamma 114.547(2) _cell_formula_units_Z 2 _cell_length_a 19.3154(12) _cell_length_b 22.6544(13) _cell_length_c 26.8007(15) _cell_measurement_reflns_used 9595 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.19 _cell_measurement_theta_min 2.18 _cell_volume 10162.0(10) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 _diffrn_detector 'Photon III' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'Photon III area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 0.0389 _diffrn_reflns_av_unetI/netI 0.0423 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 133799 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.488 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms 3.0' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.378 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5617 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1099 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.7533. The \l/2 correction factor is Not present.' _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 0.974 _exptl_crystal_description block _exptl_crystal_F_000 3060 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 2.491 _refine_diff_density_min -1.468 _refine_diff_density_rms 0.125 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1523 _refine_ls_number_reflns 35698 _refine_ls_number_restraints 134 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0796 _refine_ls_R_factor_gt 0.0593 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+56.2772P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1599 _refine_ls_wR_factor_ref 0.1756 _reflns_Friedel_coverage 0.000 _reflns_number_gt 26918 _reflns_number_total 35698 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03579g2.cif _cod_data_source_block v873d_1 _cod_database_code 7708599 _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 0.874 _shelx_estimated_absorpt_t_min 0.644 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C47B-C31A 2.5 with sigma of 0.02 C31A-C1D 2.5 with sigma of 0.02 C47A-C9 2.5 with sigma of 0.02 C0AA-C26B 2.5 with sigma of 0.02 C0AA-C1J 2.5 with sigma of 0.02 C26A-C7 2.5 with sigma of 0.02 C1K-C7 2.5 with sigma of 0.02 C26A-C1K 2.5 with sigma of 0.02 C1H-C046 = C046-C4AA 1.54 with sigma of 0.02 C24B-C4AA = C5-C4AA = C1I-C1H = C25B-C4AA = C25A-C1H = C24A-C1H 1.54 with sigma of 0.02 C25A-C1I 2.5 with sigma of 0.02 C1I-C24A 2.5 with sigma of 0.02 C24A-C25A 2.5 with sigma of 0.02 C25B-C5 2.5 with sigma of 0.02 C24B-C25B 2.5 with sigma of 0.02 C24B-C5 2.5 with sigma of 0.02 C15-C14 = C16-C14 1.54 with sigma of 0.02 O00R-C15 1.45 with sigma of 0.02 O00R-C61A 1.45 with sigma of 0.02 C61A-C2AA 1.5 with sigma of 0.02 C2AA-C3AA 1.5 with sigma of 0.01 C1E-C1F = C5AA-C6AA 1.54 with sigma of 0.02 C1F-C1G = C6AA-C6 1.54 with sigma of 0.02 C044-C058 1.54 with sigma of 0.02 C61A-C3AA 2.5 with sigma of 0.02 C9-C05W \\sim C1D-C05W \\sim C31B-C05W \\sim C31A-C05W \\sim C47A-C05W \\sim C47B-C05W with sigma of 0.02 C04N-C04F \\sim C05Y-C04N \\sim C04O-C04N with sigma of 0.02 C05R-C04V \\sim C05L-C04V \\sim C05I-C04V with sigma of 0.02 C26A-C04K \\sim C26B-C04K \\sim C04K-C7 \\sim C04K-C1J \\sim C04K-C0AA \\sim C04K-C1K with sigma of 0.02 C1AA-C1B \\sim C1B-C0 \\sim C12-C0 \\sim C12-C05Q with sigma of 0.02 P005-F03C \\sim P005-F05E \\sim P005-F068 \\sim P005-F8 \\sim P005-F054 \\sim P005-F04R with sigma of 0.02 C1B-C0 \\sim C12-C1L with sigma of 0.02 O00P-C0 \\sim O00P-C1L with sigma of 0.02 O00W-C1E \\sim O00W-C5AA with sigma of 0.02 3. Restrained planarity F04R, F8, F05E, F03C with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(C9) = Uanis(C1D) = Uanis(C31B) = Uanis(C31A) = Uanis(C47A) = Uanis(C47B) Uanis(C05W) = Uanis(C1D) = Uanis(C9) = Uanis(C47B) = Uanis(C47A) = Uanis(C31A) = Uanis(C31B) Uanis(C04O) = Uanis(C04N) = Uanis(C04F) = Uanis(C05Y) Uanis(C05R) = Uanis(C04V) = Uanis(C05I) = Uanis(C05L) Uanis(C04P) = Uanis(C04L) = Uanis(C05D) Uiso(C26A) = Uiso(C1K) = Uiso(C7) Uanis(C12) = Uanis(C0) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q) Uanis(C1J) = Uanis(C0AA) = Uanis(C26B) Uanis(F068) = Uanis(F8) = Uanis(F054) = Uanis(F04R) = Uanis(F03C) = Uanis(F05E) Uanis(C0) = Uanis(C1L) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q) = Uanis(C12) Uanis(C05H) = Uanis(C05G) = Uanis(C055) = Uanis(C04Y) Uanis(C25A) = Uanis(C24A) = Uanis(C1H) = Uanis(C1I) Uanis(C046) = Uanis(C1H) = Uanis(C25A) = Uanis(C1I) = Uanis(C24A) Uiso(C24B) = Uiso(C4AA) = Uiso(C5) = Uiso(C25B) Uanis(O00P) = Uanis(C1L) = Uanis(C0) = Uanis(C1B) = Uanis(C1AA) = Uanis(C05Q) = Uanis(C12) Uanis(C04F) = Uanis(C04N) = Uanis(C04O) = Uanis(C05Y) = Uanis(C02Y) Uanis(C1J) = Uanis(C04K) = Uanis(C0AA) = Uanis(C26B) Uanis(C04I) = Uanis(C03I) = Uanis(C040) = Uanis(C01Q) = Uanis(C3) = Uanis(C02F) Uiso(C15) = Uiso(C14) = Uiso(C16) Uanis(C61A) = Uanis(C2AA) = Uanis(C3AA) Uanis(C6) = Uanis(C1G) Uanis(C1E) = Uanis(C5AA) Uanis(C1F) = Uanis(C6AA) Uanis(C1E) = Uanis(C5AA) = Uanis(C1F) = Uanis(C6AA) = Uanis(C1G) = Uanis(C6) 5. Rigid body (RIGU) restrains C02S, C03V, C03M, C046, C03R, C04D with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: C0(0.4) H0A(0.4) H0B(0.4) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C4AA(0.5) C5AA(0.5) H5AA(0.5) H5AB(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C05Q(0.6) H05P(0.6) H05Q(0.6) H05R(0.6) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C24B(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25B(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C31B(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C47B(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C12(0.6) H12A(0.6) H12B(0.6) C1B(0.4) H1BA(0.4) H1BB(0.4) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) C47A(0.5) H47D(0.5) H47E(0.5) H47F(0.5) C31A(0.5) H31D(0.5) H31E(0.5) H31F(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) H1GC(0.5) C1AA(0.4) H1AA(0.4) H1AB(0.4) H1AC(0.4) C1H(0.5) C25A(0.5) H25D(0.5) H25E(0.5) H25F(0.5) C1I(0.5) H1IA(0.5) H1IB(0.5) H1IC(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C1J(0.5) H1JA(0.5) H1JB(0.5) H1JC(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5) H1KC(0.5) C1L(0.6) H1LA(0.6) H1LB(0.6) C61A(0.45) H61A(0.45) H61B(0.45) C2AA(0.45) H2AA(0.45) H2AB(0.45) C16(0.55) H16A(0.55) H16B(0.55) H16C(0.55) C14(0.55) H14A(0.55) H14B(0.55) C15(0.55) H15A(0.55) H15B(0.55) C3AA(0.45) H3AA(0.45) H3AB(0.45) H3AC(0.45) Fixed U11: C61A(0.161779) C2AA(0.161779) C3AA(0.161779) Fixed U12: C61A(0.002921) C2AA(0.002921) C3AA(0.002921) Fixed U13: C61A(-0.031534) C2AA(-0.031534) C3AA(-0.031534) Fixed U22: C61A(0.021344) C2AA(0.021344) C3AA(0.021344) Fixed U23: C61A(0.007459) C2AA(0.007459) C3AA(0.007459) Fixed U33: C61A(0.21907) C2AA(0.21907) C3AA(0.21907) Fixed X: C5(1.09304) C31B(0.5977) C9(0.47512) C16(0.42421) C15(0.450809) Fixed Y: C5(0.707069) C31B(0.29183) C9(0.1715) C16(0.63083) C15(0.54317) Fixed Z: C5(0.035449) C31B(-0.012131) C9(-0.025731) C16(0.15415) C15(0.19277) 7.a Secondary CH2 refined with riding coordinates: C01H(H01A,H01B), C01M(H01C,H01D), C01U(H01E,H01F), C022(H02H,H02I), C029(H02J, H02K), C02D(H02N,H02O), C02I(H02A,H02C), C02K(H02D,H02E), C02L(H02F,H02G), C02W(H02P,H02Q), C034(H03E,H03F), C03D(H03A,H03B), C03H(H03J,H03K), C03Q(H03C, H03D), C0(H0A,H0B), C043(H04A,H04B), C044(H04C,H04D), C04B(H04O,H04P), C04G(H04E,H04F), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C12(H12A,H12B), C1B(H1BA, H1BB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1L(H1LA,H1LB), C61A(H61A,H61B), C2AA(H2AA,H2AB), C14(H14A,H14B), C15(H15A,H15B) 7.b Me refined with riding coordinates: C5(H5A,H5B,H5C), C05Q(H05P,H05Q,H05R), C05Y(H05,HF,HG), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C31B(H31A,H31B,H31C), C47B(H47A,H47B,H47C), C9(H9A,H9B, H9C), C1D(H1DA,H1DB,H1DC), C47A(H47D,H47E,H47F), C31A(H31D,H31E,H31F), C1G(H1GA,H1GB,H1GC), C1AA(H1AA,H1AB,H1AC), C26A(H26D,H26E,H26F), C16(H16A,H16B, H16C) 7.c Aromatic/amide H refined with riding coordinates: C00U(H00U), C00X(H00X), C015(H015), C019(H019), C01I(H01I), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01Z(H01Z), C020(H020), C026(H026), C02A(H02L), C02B(H02B), C02C(H02M), C02T(H02T), C02U(H02U), C02X(H02X), C030(H030), C033(H033), C038(H038), C039(H039), C03E(H03G), C03F(H03H), C03I(H03I), C03K(H03L), C03L(H03N), C03M(H03M), C03N(H03O), C03O(H03P), C03P(H03Q), C03R(H03R), C03S(H03S), C03W(H03W), C040(H040), C042(H042), C049(H049), C04I(H04I), C04M(H04M), C04Q(H04Q), C04T(H04T), C04U(H04Z) 7.d Idealised Me refined as rotating group: C03Y(H03T,H03U,H03V), C04F(H04R,H04S,H04U), C04H(H04V,H04W,H04X), C04L(H04G, H04H,H04J), C04O(H04Y,H,HA), C04P(H04K,H04L,H04N), C0AA(H0AA,H0AB,H0AC), C055(H05A,H05B,H05C), C056(H05S,H05T,H05U), C058(H05D,H05E,H05F), C05D(H05G, H05H,H05I), C05G(H05J,H05K,H05L), C05H(H05M,H05N,H05O), C05I(H05V,H05W,H05X), C05L(H05Y,HB,HC), C6(H6A,H6B,H6C), C05R(H05Z,HD,HE), C7(H7A,H7B,H7C), C26B(H26A,H26B,H26C), C25A(H25D,H25E,H25F), C1I(H1IA,H1IB,H1IC), C24A(H24D, H24E,H24F), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C3AA(H3AA,H3AB,H3AC) ; _shelx_res_file ; v873d_1.res created by SHELXL-2014/7 TITL v873d_a.res in P-1 REM Old TITL v873d in P-1 REM SHELXT solution in P-1 REM R1 0.223, Rweak 0.009, Alpha 0.074, Orientation as input REM Formula found by SHELXT: C154 N44 F24 P Ir2 CELL 0.71073 19.3154 22.6544 26.8007 105.969 90.215 114.547 ZERR 2 0.0012 0.0013 0.0015 0.001 0.002 0.002 LATT 1 SFAC C H F Ir N O P UNIT 296 348 24 4 32 16 4 DFIX 2.5 C47B C31A DFIX 2.5 C31A C1D DFIX 2.5 C47A C9 DFIX 2.5 C0aa C26B DFIX 2.5 C0aa C1J DFIX 2.5 C26A C7 DFIX 2.5 C1K C7 DFIX 2.5 C26A C1K DFIX 1.54 C1H C046 C046 C4aa DFIX 1.54 C24B C4aa C5 C4aa C1I C1H C25B C4aa C25A C1H C24A C1H DFIX 2.5 C25A C1I DFIX 2.5 C1I C24A DFIX 2.5 C24A C25A DFIX 2.5 C25B C5 DFIX 2.5 C24B C25B DFIX 2.5 C24B C5 DFIX 1.54 C15 C14 C16 C14 DFIX 1.45 O00R C15 DFIX 1.45 O00R C61A DFIX 1.5 C61A C2AA DFIX 1.5 0.01 C2AA C3AA DFIX 1.54 C1E C1F C5aa C6aa DFIX 1.54 C1F C1G C6aa C6 DFIX 1.54 C044 C058 DFIX 2.5 C61A C3AA SADI C9 C05W C1D C05W C31B C05W C31A C05W C47A C05W C47B C05W SADI C04N C04F C05Y C04N C04O C04N SADI C05R C04V C05L C04V C05I C04V SADI C26A C04K C26B C04K C04K C7 C04K C1J C04K C0aa C04K C1K SADI C1AA C1B C1B C0 C12 C0 C12 C05Q SADI P005 F03C P005 F05E P005 F068 P005 F8 P005 F054 P005 F04R SADI C1B C0 C12 C1L SADI O00P C0 O00P C1L SADI O00W C1E O00W C5aa FLAT F04R F8 F05E F03C RIGU C02S C03V C03M C046 C03R C04D EADP C9 C1D C31B C31A C47A C47B EADP C05W C1D C9 C47B C47A C31A C31B EADP C04O C04N C04F C05Y EADP C05R C04V C05I C05L EADP C04P C04L C05D EADP C26A C1K C7 EADP C12 C0 C1B C1AA C05Q EADP C1J C0aa C26B EADP F068 F8 F054 F04R F03C F05E EADP C0 C1L C1B C1AA C05Q C12 EADP C05H C05G C055 C04Y EADP C25A C24A C1H C1I EADP C046 C1H C25A C1I C24A EADP C24B C4aa C5 C25B EADP O00P C1L C0 C1B C1AA C05Q C12 EADP C04F C04N C04O C05Y C02Y EADP C1J C04K C0aa C26B EADP C04I C03I C040 C01Q c3 C02F EADP C15 C14 C16 EADP C61A C2AA C3AA EADP C6 C1G EADP C1E C5aa EADP C1F C6aa EADP C1E C5aa C1F C6aa C1G C6 L.S. 5 PLAN 20 SIZE 0.35 0.12 0.1 TEMP -173.15 CONF LIST 4 MORE -1 ABIN fmap 2 acta OMIT -2 50 OMIT -1 -2 2 OMIT 0 1 3 OMIT -5 4 2 OMIT 2 -2 2 OMIT -1 -4 3 OMIT -2 -2 3 OMIT 6 -2 2 OMIT 7 -3 2 OMIT 0 -5 8 OMIT -2 1 13 OMIT -1 -3 2 OMIT -2 1 7 OMIT 6 0 0 OMIT 8 -2 8 OMIT 0 -4 8 OMIT -1 -1 2 OMIT -1 0 3 OMIT 0 -1 2 OMIT 0 -4 3 OMIT 10 -8 10 OMIT 6 -1 3 OMIT -5 -1 6 OMIT -8 7 4 OMIT 0 -5 3 OMIT -1 1 1 OMIT -2 -3 7 OMIT 5 -1 2 OMIT -7 6 3 OMIT -1 -3 4 OMIT -5 0 6 REM REM REM WGHT 0.081500 56.277199 FVAR 0.04024 IR1 4 0.613804 0.447564 0.485057 11.00000 0.02870 0.02608 = 0.02842 0.00292 -0.00352 0.00331 IR2 4 0.875971 0.894359 0.528501 11.00000 0.03022 0.02237 = 0.03166 0.00422 0.00877 0.00563 P003 7 0.577679 0.583192 0.342744 11.00000 0.04906 0.05104 = 0.04123 0.00094 -0.00183 -0.00273 P005 7 0.820108 0.938111 0.332632 11.00000 0.14304 0.09693 = 0.05725 -0.00567 -0.00230 0.04587 O007 6 1.032731 0.716554 0.338208 11.00000 0.04837 0.04053 = 0.03264 0.00783 0.00806 0.02581 O00A 6 0.998113 0.791693 0.259878 11.00000 0.07300 0.03770 = 0.03164 0.00262 0.00664 0.02693 F00B 3 0.616887 0.639186 0.311663 11.00000 0.05869 0.06947 = 0.04707 0.00773 -0.01413 -0.00221 O00D 6 0.258471 0.345531 0.233823 11.00000 0.05599 0.03531 = 0.03688 -0.00563 -0.01589 0.01460 N8 5 1.002262 1.068596 0.476093 11.00000 0.03400 0.01986 = 0.02166 -0.00016 0.00542 0.00470 O00F 6 0.848544 0.631430 0.275499 11.00000 0.06378 0.04945 = 0.02666 0.00297 0.00981 0.02920 F00G 3 0.657857 0.612247 0.379150 11.00000 0.05762 0.07656 = 0.04858 0.01645 -0.00644 0.00100 N3 5 0.598810 0.538777 0.489552 11.00000 0.02713 0.02391 = 0.02317 0.00283 -0.00495 0.00123 N4 5 0.506682 0.584734 0.505964 11.00000 0.02736 0.02022 = 0.02652 0.00002 -0.00681 -0.00010 N7 5 0.898760 0.980767 0.498661 11.00000 0.02713 0.02567 = 0.02843 0.00545 0.00380 0.00742 O00K 6 0.438709 0.333601 0.199844 11.00000 0.04008 0.04996 = 0.03681 0.00536 -0.00684 0.00369 N5 5 0.843737 0.830306 0.454768 11.00000 0.02416 0.02783 = 0.03393 0.00696 0.00572 0.00639 N2 5 0.363796 0.527869 0.437031 11.00000 0.02423 0.02629 = 0.03688 0.00317 -0.00769 0.00044 N00N 5 0.886260 0.810709 0.421304 11.00000 0.02867 0.03519 = 0.02373 0.00184 0.00074 0.01009 N1 5 0.599464 0.419956 0.405786 11.00000 0.03122 0.03677 = 0.03130 0.00314 -0.00605 0.00623 O00P 6 0.794270 0.707365 0.216731 11.00000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 N00Q 5 0.833827 0.767407 0.378703 11.00000 0.04377 0.03524 = 0.02564 -0.00218 -0.00262 0.01358 O00R 6 0.394552 0.476284 0.195279 11.00000 0.10134 0.03747 = 0.03735 0.00779 -0.01473 -0.01592 F00S 3 0.497550 0.553072 0.305983 11.00000 0.04986 0.10029 = 0.06293 0.01108 -0.00662 -0.00267 N6 5 1.095513 1.050369 0.394772 11.00000 0.04242 0.02963 = 0.03284 0.00144 0.00870 0.01093 C00U 1 0.634486 0.654866 0.496490 11.00000 0.03159 0.02417 = 0.04783 0.00982 -0.00291 -0.00273 AFIX 43 H00U 2 0.672473 0.698474 0.497163 11.00000 -1.20000 AFIX 0 N00V 5 0.357497 0.471777 0.399867 11.00000 0.03361 0.03148 = 0.03002 0.00389 -0.00529 0.00337 O00W 6 0.319314 0.227779 0.249468 11.00000 0.04777 0.03830 = 0.03178 0.00354 -0.01646 0.00268 C00X 1 0.560903 0.645721 0.503976 11.00000 0.03634 0.02192 = 0.03475 0.00516 0.00207 0.00504 AFIX 43 H00X 2 0.547674 0.682561 0.507825 11.00000 -1.20000 AFIX 0 C3 1 0.759642 0.863528 0.522797 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 F00Z 3 0.603060 0.531818 0.301872 11.00000 0.09998 0.07519 = 0.05674 -0.00384 0.00620 0.02297 C2 1 0.382952 0.639961 0.507390 11.00000 0.02503 0.03296 = 0.04096 0.00697 -0.00739 0.00200 N011 5 0.349696 0.486178 0.354388 11.00000 0.03951 0.03244 = 0.02959 -0.00294 -0.01127 0.00211 N012 5 0.536110 0.383843 0.370864 11.00000 0.03357 0.05435 = 0.03213 -0.00032 -0.00610 0.00812 N013 5 0.562884 0.383636 0.324579 11.00000 0.04275 0.05391 = 0.03177 0.00523 -0.00667 0.00577 F014 3 0.540219 0.529147 0.373167 11.00000 0.07709 0.07679 = 0.06567 0.02239 0.00525 -0.01212 C015 1 0.653329 0.600786 0.487989 11.00000 0.03017 0.02860 = 0.02846 0.00671 -0.00049 0.00323 AFIX 43 H015 2 0.703533 0.606366 0.481119 11.00000 -1.20000 AFIX 0 C016 1 1.044552 0.674190 0.294328 11.00000 0.04463 0.04555 = 0.03339 0.01260 0.01281 0.02848 N017 5 1.070624 0.983445 0.371792 11.00000 0.07026 0.03018 = 0.04103 0.00270 0.00843 0.02244 C1 1 0.725933 0.485728 0.472121 11.00000 0.04733 0.02392 = 0.03765 0.00758 -0.00353 0.01607 C019 1 0.952887 1.093195 0.463976 11.00000 0.03720 0.02851 = 0.03279 0.00595 0.00153 0.01701 AFIX 43 H019 2 0.971119 1.131651 0.451453 11.00000 -1.20000 AFIX 0 C01A 1 0.529180 0.533487 0.498998 11.00000 0.03115 0.02564 = 0.02175 0.00258 -0.00800 -0.00008 F01B 3 0.553165 0.634911 0.383189 11.00000 0.09012 0.09222 = 0.05345 -0.00752 0.00363 0.02775 C01C 1 0.999455 0.602911 0.280601 11.00000 0.05591 0.03720 = 0.04251 0.01292 0.01057 0.02299 C01E 1 0.738198 0.479615 0.418774 11.00000 0.04234 0.03635 = 0.03516 0.01178 0.00260 0.01203 C01F 1 0.971810 1.012767 0.492916 11.00000 0.03427 0.02650 = 0.02127 0.00184 0.00540 0.00998 C01H 1 0.859427 0.733722 0.333401 11.00000 0.04470 0.04522 = 0.02478 0.00074 0.00163 0.01753 AFIX 23 H01A 2 0.915214 0.747775 0.340743 11.00000 -1.20000 H01B 2 0.850672 0.747783 0.303007 11.00000 -1.20000 AFIX 0 C01I 1 0.791927 0.518469 0.507839 11.00000 0.04054 0.03224 = 0.03368 0.00343 -0.00671 0.01013 AFIX 43 H01I 2 0.787368 0.523249 0.543860 11.00000 -1.20000 AFIX 0 C01J 1 0.371468 0.640437 0.455279 11.00000 0.03315 0.03614 = 0.04160 0.00528 -0.00726 0.01026 C01K 1 0.280512 0.190228 0.198414 11.00000 0.04628 0.02692 = 0.04409 -0.00357 -0.01932 0.00627 C01L 1 0.817642 0.559722 0.257672 11.00000 0.05680 0.03678 = 0.04778 0.00237 0.01327 0.02327 C01M 1 0.935172 0.570711 0.311162 11.00000 0.04976 0.04861 = 0.03407 0.01398 0.01149 0.02491 AFIX 23 H01C 2 0.947875 0.541330 0.327194 11.00000 -1.20000 H01D 2 0.930896 0.607016 0.339737 11.00000 -1.20000 AFIX 0 C4 1 1.131321 1.179123 0.437678 11.00000 0.03154 0.03343 = 0.03986 0.01110 0.00974 0.01398 C01P 1 1.108142 0.658518 0.218446 11.00000 0.05897 0.04499 = 0.05105 0.01649 0.02216 0.03020 AFIX 43 H01P 2 1.145741 0.677493 0.197535 11.00000 -1.20000 AFIX 0 C01Q 1 0.715902 0.881800 0.561354 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 AFIX 43 H01Q 2 0.740780 0.909437 0.595767 11.00000 -1.20000 AFIX 0 C01R 1 0.361030 0.576257 0.416404 11.00000 0.03045 0.03614 = 0.03933 0.00801 -0.00966 0.00627 C01S 1 0.726886 0.451443 0.201584 11.00000 0.05841 0.06302 = 0.04728 -0.01487 -0.00799 0.02866 AFIX 43 H01S 2 0.682612 0.424646 0.176099 11.00000 -1.20000 AFIX 0 C01T 1 0.280613 0.125195 0.110714 11.00000 0.05566 0.03550 = 0.06128 -0.01253 -0.00910 0.01992 AFIX 43 H01T 2 0.306972 0.109433 0.084301 11.00000 -1.20000 AFIX 0 C01U 1 0.489452 0.419864 0.133503 11.00000 0.10383 0.06457 = 0.04772 0.01226 0.00596 -0.00041 AFIX 23 H01E 2 0.524804 0.448870 0.114266 11.00000 -1.20000 H01F 2 0.503129 0.445257 0.171347 11.00000 -1.20000 AFIX 0 C01V 1 0.322175 0.169781 0.159766 11.00000 0.05610 0.03516 = 0.04621 -0.00096 -0.01104 0.01593 C01W 1 0.279172 0.401134 0.133156 11.00000 0.08598 0.03990 = 0.04052 0.00491 -0.02395 0.01559 C01X 1 1.098930 0.702338 0.262204 11.00000 0.05138 0.04394 = 0.03974 0.01459 0.01080 0.02743 C01Y 1 0.808524 0.666652 0.174887 11.00000 0.12427 0.07912 = 0.01756 -0.00251 -0.00249 0.07300 C01Z 1 0.810061 0.506202 0.402495 11.00000 0.03514 0.04516 = 0.05153 0.01249 0.00445 0.00856 AFIX 43 H01Z 2 0.814814 0.502534 0.366626 11.00000 -1.20000 AFIX 0 C020 1 0.760921 0.761415 0.385895 11.00000 0.03362 0.03543 = 0.04530 0.00441 -0.00350 0.00713 AFIX 43 H020 2 0.715437 0.734417 0.361503 11.00000 -1.20000 AFIX 0 C021 1 0.665918 0.442091 0.382048 11.00000 0.03310 0.03908 = 0.03838 0.01092 0.00257 0.00792 C022 1 0.259668 0.387548 0.285225 11.00000 0.04140 0.02921 = 0.04943 -0.01239 -0.00385 0.00523 AFIX 23 H02H 2 0.237626 0.359414 0.308691 11.00000 -1.20000 H02I 2 0.229929 0.413723 0.283637 11.00000 -1.20000 AFIX 0 C023 1 0.767690 0.801874 0.434772 11.00000 0.03337 0.03152 = 0.03319 0.00815 -0.00045 0.01078 C024 1 0.498796 0.355419 0.123668 11.00000 0.07530 0.07153 = 0.03367 0.00854 0.00253 0.01480 C025 1 0.201724 0.103574 0.099905 11.00000 0.06055 0.03562 = 0.04516 -0.00546 -0.01920 0.01985 C026 1 0.849522 1.004130 0.486900 11.00000 0.03340 0.03465 = 0.04385 0.00714 0.00158 0.01194 AFIX 43 H026 2 0.796690 0.981313 0.490085 11.00000 -1.20000 AFIX 0 C029 1 0.498071 0.381702 0.242660 11.00000 0.05805 0.04515 = 0.03754 0.00474 -0.00127 0.00772 AFIX 23 H02J 2 0.483217 0.417220 0.263090 11.00000 -1.20000 H02K 2 0.547049 0.403998 0.229421 11.00000 -1.20000 AFIX 0 C02A 1 0.875153 0.538459 0.440172 11.00000 0.03010 0.05071 = 0.06237 0.01957 0.00989 0.00637 AFIX 43 H02L 2 0.925005 0.555601 0.429968 11.00000 -1.20000 AFIX 0 C02B 1 1.151280 1.249056 0.461773 11.00000 0.03794 0.02519 = 0.04901 0.00878 0.01112 0.00368 AFIX 43 H02B 2 1.167570 1.268048 0.498443 11.00000 -1.20000 AFIX 0 C02C 1 0.164514 0.130601 0.137962 11.00000 0.04780 0.03280 = 0.04581 -0.00366 -0.01715 0.01423 AFIX 43 H02M 2 0.111591 0.118880 0.130017 11.00000 -1.20000 AFIX 0 C02D 1 0.506099 0.340508 0.276005 11.00000 0.05353 0.04871 = 0.03599 0.00331 -0.00430 0.00420 AFIX 23 H02N 2 0.455364 0.315558 0.286152 11.00000 -1.20000 H02O 2 0.522596 0.306421 0.255068 11.00000 -1.20000 AFIX 0 C02E 1 0.750973 0.522477 0.220692 11.00000 0.07276 0.06142 = 0.03263 -0.00684 0.00518 0.03708 C02F 1 0.717621 0.820504 0.471903 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 C02G 1 0.203303 0.174315 0.187250 11.00000 0.04972 0.02635 = 0.04140 0.00462 -0.00358 0.00927 C02I 1 0.816139 0.656221 0.320098 11.00000 0.04509 0.05268 = 0.02959 0.00417 0.00224 0.02231 AFIX 23 H02A 2 0.824765 0.640758 0.349696 11.00000 -1.20000 H02C 2 0.760299 0.640679 0.311257 11.00000 -1.20000 AFIX 0 C02K 1 1.030353 0.856465 0.300884 11.00000 0.07944 0.04552 = 0.03368 0.00430 0.01522 0.03470 AFIX 23 H02D 2 1.087051 0.874893 0.306161 11.00000 -1.20000 H02E 2 1.011353 0.850191 0.334180 11.00000 -1.20000 AFIX 0 C02L 1 1.084114 0.733845 0.383393 11.00000 0.08283 0.06437 = 0.03668 0.00671 0.00585 0.04616 AFIX 23 H02F 2 1.137219 0.761975 0.378454 11.00000 -1.20000 H02G 2 1.082442 0.691904 0.389026 11.00000 -1.20000 AFIX 0 C02M 1 0.185117 0.314878 0.204991 11.00000 0.06749 0.04071 = 0.03486 -0.00840 -0.01487 0.02312 C02N 1 0.765509 0.419156 0.218648 11.00000 0.06548 0.05876 = 0.05675 -0.01399 0.00967 0.02599 C02O 1 0.858490 0.528304 0.275723 11.00000 0.04974 0.04948 = 0.03673 0.00495 0.01146 0.02151 C02P 1 1.086041 1.081533 0.360921 11.00000 0.04306 0.04820 = 0.03906 0.00890 0.00762 0.01731 C02Q 1 0.359813 0.426815 0.146735 11.00000 0.12334 0.03979 = 0.02915 0.01060 0.00053 0.01958 C02R 1 1.065223 0.587526 0.202992 11.00000 0.06141 0.05198 = 0.05174 0.01379 0.01771 0.03554 C02S 1 1.039687 0.791486 0.217508 11.00000 0.10861 0.03987 = 0.03994 0.01383 0.02216 0.04512 C02T 1 1.011075 0.561217 0.234838 11.00000 0.06327 0.03828 = 0.04359 0.00856 0.01515 0.02692 AFIX 43 H02T 2 0.980859 0.513348 0.225317 11.00000 -1.20000 AFIX 0 C02U 1 0.866510 0.545306 0.492646 11.00000 0.02934 0.04522 = 0.05683 0.00753 -0.00401 0.00505 AFIX 43 H02U 2 0.910553 0.567979 0.518438 11.00000 -1.20000 AFIX 0 C02W 1 0.160154 0.205422 0.225535 11.00000 0.04562 0.04366 = 0.03508 0.00064 -0.01147 0.00605 AFIX 23 H02P 2 0.114942 0.168570 0.232696 11.00000 -1.20000 H02Q 2 0.194163 0.233973 0.259064 11.00000 -1.20000 AFIX 0 C02X 1 0.352786 0.549393 0.363065 11.00000 0.05044 0.03943 = 0.03348 0.00848 -0.01021 0.01404 AFIX 43 H02X 2 0.349845 0.570460 0.337502 11.00000 -1.20000 AFIX 0 C02Y 1 0.291985 0.332930 0.049370 11.00000 0.14030 0.11534 = 0.05899 -0.01163 -0.03948 0.07652 C02Z 1 0.404814 0.404206 0.115377 11.00000 0.07889 0.04906 = 0.04868 0.01854 -0.01659 0.00541 C030 1 0.875205 1.061509 0.470076 11.00000 0.03826 0.03217 = 0.05434 0.00897 0.00327 0.01736 AFIX 43 H030 2 0.840656 1.079031 0.462809 11.00000 -1.20000 AFIX 0 C031 1 1.107451 1.155615 0.383320 11.00000 0.03882 0.03365 = 0.04590 0.01153 0.01398 0.01148 C033 1 0.775792 0.553389 0.115220 11.00000 0.12784 0.07274 = 0.03739 -0.00515 -0.01030 0.06269 AFIX 43 H033 2 0.747446 0.505293 0.105747 11.00000 -1.20000 AFIX 0 C034 1 0.408994 0.193952 0.167924 11.00000 0.05935 0.03997 = 0.05752 -0.00492 -0.01402 0.01808 AFIX 23 H03E 2 0.427809 0.216648 0.205766 11.00000 -1.20000 H03F 2 0.419997 0.153615 0.157229 11.00000 -1.20000 AFIX 0 C035 1 0.764424 0.593822 0.161675 11.00000 0.12202 0.08456 = 0.03308 -0.00341 -0.00901 0.07037 C036 1 0.134177 0.248242 0.203342 11.00000 0.05759 0.03671 = 0.03841 -0.00607 -0.01062 0.01706 C037 1 0.153306 0.049375 0.048332 11.00000 0.05869 0.05278 = 0.05723 -0.02508 -0.02640 0.02077 C038 1 0.829718 0.457240 0.255878 11.00000 0.06170 0.04408 = 0.05329 0.00858 0.02509 0.02875 AFIX 43 H038 2 0.854928 0.434847 0.268309 11.00000 -1.20000 AFIX 0 C039 1 1.147640 1.291054 0.432938 11.00000 0.05778 0.03061 = 0.07999 0.01940 0.01539 0.00908 AFIX 43 H039 2 1.163883 1.338213 0.450222 11.00000 -1.20000 AFIX 0 C03A 1 0.866061 0.695199 0.145120 11.00000 0.12304 0.07035 = 0.03975 -0.01044 -0.01992 0.07266 N03B 5 1.044878 0.974881 0.322681 11.00000 0.09397 0.04224 = 0.03421 -0.00566 -0.01001 0.02934 F03C 3 0.889420 0.949063 0.370299 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 C03D 1 1.141157 0.779712 0.269862 11.00000 0.05459 0.04004 = 0.04477 0.01366 0.01860 0.02395 AFIX 23 H03A 2 1.130320 0.805512 0.302703 11.00000 -1.20000 H03B 2 1.197317 0.794365 0.271970 11.00000 -1.20000 AFIX 0 C03E 1 0.372652 0.697721 0.443530 11.00000 0.04956 0.04568 = 0.05272 0.01808 -0.01136 0.01557 AFIX 43 H03G 2 0.366426 0.696985 0.408152 11.00000 -1.20000 AFIX 0 C03F 1 0.059591 0.220427 0.174856 11.00000 0.06151 0.04010 = 0.06352 -0.00987 -0.02883 0.02300 AFIX 43 H03H 2 0.024512 0.175358 0.173116 11.00000 -1.20000 AFIX 0 C03G 1 0.465333 0.310205 0.154389 11.00000 0.05036 0.06138 = 0.03846 -0.00466 -0.00867 0.00283 C03H 1 0.344270 0.435296 0.304574 11.00000 0.03977 0.05095 = 0.03595 -0.00298 -0.00459 0.00950 AFIX 23 H03J 2 0.372294 0.409077 0.309943 11.00000 -1.20000 H03K 2 0.367557 0.458346 0.278306 11.00000 -1.20000 AFIX 0 C03I 1 0.597691 0.818003 0.500415 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 AFIX 43 H03I 2 0.544003 0.803439 0.492885 11.00000 -1.20000 AFIX 0 C03J 1 0.827815 0.581810 0.082244 11.00000 0.13552 0.07882 = 0.03857 0.00435 0.00480 0.07544 C03K 1 0.640160 0.418471 0.329365 11.00000 0.04432 0.07025 = 0.02789 0.00352 0.00233 0.00737 AFIX 43 H03L 2 0.670484 0.425224 0.301817 11.00000 -1.20000 AFIX 0 C03L 1 0.248186 0.353105 0.083845 11.00000 0.11627 0.06148 = 0.04249 0.00574 -0.01405 0.05002 AFIX 43 H03N 2 0.194267 0.333554 0.073777 11.00000 -1.20000 AFIX 0 C03M 1 1.155370 0.796068 0.178886 11.00000 0.13629 0.05733 = 0.05070 0.02662 0.04763 0.06199 AFIX 43 H03M 2 1.205885 0.799258 0.182238 11.00000 -1.20000 AFIX 0 C03N 1 0.526504 0.332420 0.078055 11.00000 0.07688 0.09121 = 0.05719 0.01500 0.01160 0.01165 AFIX 43 H03O 2 0.550982 0.362384 0.058174 11.00000 -1.20000 AFIX 0 C03O 1 0.480673 0.221289 0.090873 11.00000 0.07771 0.08088 = 0.05525 -0.01744 -0.01277 0.01037 AFIX 43 H03P 2 0.473110 0.175237 0.078450 11.00000 -1.20000 AFIX 0 C03P 1 0.369971 0.355886 0.064882 11.00000 0.14249 0.07249 = 0.04395 0.02562 0.00274 0.05327 AFIX 43 H03Q 2 0.399938 0.339549 0.042049 11.00000 -1.20000 AFIX 0 C03Q 1 0.714201 0.558643 0.198014 11.00000 0.07761 0.08396 = 0.04332 -0.01875 -0.01304 0.04783 AFIX 23 H03C 2 0.706775 0.592820 0.226815 11.00000 -1.20000 H03D 2 0.663144 0.525219 0.178328 11.00000 -1.20000 AFIX 0 C03R 1 1.050115 0.789182 0.127922 11.00000 0.18031 0.07070 = 0.04981 0.02733 0.04092 0.08630 AFIX 43 H03R 2 1.028744 0.787338 0.095232 11.00000 -1.20000 AFIX 0 C03S 1 0.394519 0.699449 0.546968 11.00000 0.03433 0.04288 = 0.04357 0.00103 -0.00222 0.01159 AFIX 43 H03S 2 0.402548 0.701793 0.582590 11.00000 -1.20000 AFIX 0 C03T 1 0.165013 0.351597 0.176582 11.00000 0.09082 0.03491 = 0.05274 -0.00814 -0.02570 0.02493 C03U 1 0.035709 0.255538 0.149693 11.00000 0.08707 0.04869 = 0.06801 -0.02037 -0.04009 0.03025 C03V 1 1.112642 0.792750 0.223720 11.00000 0.10221 0.04075 = 0.03913 0.01766 0.02881 0.04180 C03W 1 0.874314 0.651578 0.098677 11.00000 0.14531 0.07296 = 0.02920 -0.00052 -0.00028 0.07095 AFIX 43 H03W 2 0.912668 0.670511 0.078201 11.00000 -1.20000 AFIX 0 PART 2 C0 1 0.738558 0.729647 0.215275 10.40000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 23 H0A 2 0.732377 0.748983 0.251959 10.40000 -1.20000 H0B 2 0.689690 0.689082 0.199128 10.40000 -1.20000 AFIX 0 PART 0 C03Y 1 0.204970 0.029469 0.009537 11.00000 0.07217 0.06980 = 0.06100 -0.03591 -0.02643 0.03273 AFIX 137 H03T 2 0.234729 0.067675 -0.003633 11.00000 -1.50000 H03U 2 0.172735 -0.010334 -0.019859 11.00000 -1.50000 H03V 2 0.240101 0.018483 0.027584 11.00000 -1.50000 AFIX 0 C040 1 0.636878 0.859888 0.549645 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 AFIX 43 H040 2 0.609444 0.874030 0.576025 11.00000 -1.20000 AFIX 0 C041 1 0.518432 0.264699 0.061133 11.00000 0.07477 0.10806 = 0.06430 0.00063 0.01157 0.02633 C042 1 0.394409 0.755289 0.534792 11.00000 0.03685 0.03025 = 0.06922 0.00568 0.00112 0.01319 AFIX 43 H042 2 0.402582 0.794893 0.562737 11.00000 -1.20000 AFIX 0 C043 1 0.920237 0.772784 0.160579 11.00000 0.15515 0.07576 = 0.03774 0.00568 0.00135 0.08587 AFIX 23 H04A 2 0.912369 0.791201 0.132671 11.00000 -1.20000 H04B 2 0.907163 0.796697 0.193297 11.00000 -1.20000 AFIX 0 C044 1 1.061708 0.772621 0.429971 11.00000 0.06383 0.07103 = 0.05759 0.00806 0.00266 0.03145 AFIX 23 H04C 2 1.105368 0.796951 0.458605 11.00000 -1.20000 H04D 2 1.049699 0.807012 0.420648 11.00000 -1.20000 AFIX 0 C046 1 1.124446 0.794703 0.131737 11.00000 0.16948 0.06476 = 0.04087 0.02813 0.05086 0.07061 C048 1 1.072709 0.544100 0.150555 11.00000 0.08104 0.05407 = 0.04782 0.01149 0.01508 0.03455 C049 1 0.383143 0.755984 0.484704 11.00000 0.03890 0.03917 = 0.07270 0.01284 -0.00349 0.01444 AFIX 43 H049 2 0.382411 0.794714 0.477862 11.00000 -1.20000 AFIX 0 C04A 1 0.453264 0.242284 0.138292 11.00000 0.05633 0.05836 = 0.05062 -0.00223 -0.00611 0.01595 C04B 1 0.226742 0.416468 0.171198 11.00000 0.12655 0.05337 = 0.04897 0.00776 -0.01313 0.04704 AFIX 23 H04O 2 0.257186 0.445600 0.205852 11.00000 -1.20000 H04P 2 0.202816 0.441703 0.158557 11.00000 -1.20000 AFIX 0 C04D 1 1.003714 0.786086 0.168553 11.00000 0.14183 0.05737 = 0.03591 0.01422 0.01984 0.06885 C04F 1 0.288439 0.307758 -0.048003 11.00000 0.14030 0.11534 = 0.05899 -0.01163 -0.03948 0.07652 AFIX 137 H04R 2 0.276666 0.346590 -0.045109 11.00000 -1.50000 H04S 2 0.265872 0.273948 -0.082475 11.00000 -1.50000 H04U 2 0.344259 0.323404 -0.043820 11.00000 -1.50000 AFIX 0 C04G 1 1.007517 0.904956 0.285752 11.00000 0.13334 0.06017 = 0.04368 -0.00838 -0.02147 0.05728 AFIX 23 H04E 2 1.021012 0.906299 0.250352 11.00000 -1.20000 H04F 2 0.951088 0.888140 0.284005 11.00000 -1.20000 AFIX 0 C04H 1 0.106666 0.075236 0.021972 11.00000 0.10607 0.08377 = 0.05636 -0.01476 -0.03341 0.05277 AFIX 137 H04V 2 0.073415 0.087553 0.046074 11.00000 -1.50000 H04W 2 0.075014 0.039430 -0.009787 11.00000 -1.50000 H04X 2 0.141530 0.115383 0.012654 11.00000 -1.50000 AFIX 0 C04I 1 0.640226 0.797078 0.460959 11.00000 0.03819 0.05132 = 0.05842 0.01966 0.01679 0.01957 AFIX 43 H04I 2 0.614338 0.766967 0.427333 11.00000 -1.20000 AFIX 0 C04K 1 0.740960 0.340119 0.194271 11.00000 0.08402 0.05368 = 0.14915 -0.02558 0.00288 0.03741 C04L 1 1.160015 0.559467 0.148756 11.00000 0.11519 0.07033 = 0.05952 0.00525 0.02478 0.04719 AFIX 137 H04G 2 1.189099 0.605962 0.147150 11.00000 -1.50000 H04H 2 1.164761 0.527074 0.117690 11.00000 -1.50000 H04J 2 1.180413 0.554909 0.180310 11.00000 -1.50000 AFIX 0 C04M 1 1.102400 1.197455 0.355294 11.00000 0.06246 0.05530 = 0.05035 0.02756 0.01309 0.01873 AFIX 43 H04M 2 1.085932 1.179160 0.318631 11.00000 -1.20000 AFIX 0 C04N 1 0.254070 0.274689 -0.004173 11.00000 0.14030 0.11534 = 0.05899 -0.01163 -0.03948 0.07652 C04O 1 0.164329 0.246325 -0.011280 11.00000 0.14030 0.11534 = 0.05899 -0.01163 -0.03948 0.07652 AFIX 137 H04Y 2 0.143440 0.221062 0.013719 11.00000 -1.50000 H 2 0.143314 0.215872 -0.047054 11.00000 -1.50000 HA 2 0.150144 0.284313 -0.004948 11.00000 -1.50000 AFIX 0 C04P 1 1.046309 0.565441 0.105538 11.00000 0.11519 0.07033 = 0.05952 0.00525 0.02478 0.04719 AFIX 137 H04K 2 0.992472 0.557390 0.106476 11.00000 -1.50000 H04L 2 1.051631 0.538350 0.071603 11.00000 -1.50000 H04N 2 1.078364 0.613889 0.110468 11.00000 -1.50000 AFIX 0 C04Q 1 1.121165 1.265622 0.380339 11.00000 0.06899 0.04662 = 0.07602 0.03103 0.00199 0.01504 AFIX 43 H04Q 2 1.115826 1.293833 0.361594 11.00000 -1.20000 AFIX 0 F04R 3 0.867807 0.942891 0.285868 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 C04T 1 1.054860 1.032870 0.313351 11.00000 0.10435 0.04843 = 0.03405 0.01107 0.00429 0.02939 AFIX 43 H04T 2 1.043029 1.038816 0.281165 11.00000 -1.20000 AFIX 0 C04U 1 0.090509 0.320789 0.149041 11.00000 0.11401 0.05340 = 0.05730 -0.00471 -0.03924 0.04545 AFIX 43 H04Z 2 0.076423 0.344210 0.129475 11.00000 -1.20000 AFIX 0 C04V 1 -0.046616 0.222769 0.120155 11.00000 0.08526 0.07786 = 0.11841 -0.01335 -0.04522 0.04133 PART 1 C0AA 1 0.656835 0.301774 0.175433 10.50000 0.08402 0.05368 = 0.14915 -0.02558 0.00288 0.03741 AFIX 137 H0AA 2 0.628394 0.316927 0.202260 10.50000 -1.50000 H0AB 2 0.641272 0.252916 0.168565 10.50000 -1.50000 H0AC 2 0.645624 0.310313 0.143109 10.50000 -1.50000 AFIX 0 PART 0 C04Y 1 0.829502 0.535760 0.028387 11.00000 0.13620 0.07165 = 0.05510 -0.00412 0.00781 0.05314 PART 2 C4AA 1 1.144753 0.776588 0.075792 10.50000 0.15658 C5AA 1 0.308091 0.185222 0.283366 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 23 H5AA 2 0.332952 0.154354 0.271278 10.50000 -1.20000 H5AB 2 0.252554 0.157104 0.282399 10.50000 -1.20000 AFIX 0 PART 0 F054 3 0.806238 0.860228 0.316217 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 C055 1 0.894384 0.570970 0.002734 11.00000 0.13620 0.07165 = 0.05510 -0.00412 0.00781 0.05314 AFIX 137 H05A 2 0.888826 0.608994 -0.004529 11.00000 -1.50000 H05B 2 0.895072 0.539010 -0.030213 11.00000 -1.50000 H05C 2 0.942547 0.588399 0.025828 11.00000 -1.50000 AFIX 0 C056 1 0.096584 -0.016172 0.063004 11.00000 0.06966 0.05805 = 0.06849 -0.03152 -0.03097 0.01198 AFIX 137 H05S 2 0.126555 -0.033193 0.079629 11.00000 -1.50000 H05T 2 0.064847 -0.051630 0.031122 11.00000 -1.50000 H05U 2 0.063421 -0.004056 0.087296 11.00000 -1.50000 AFIX 0 C058 1 0.993561 0.726340 0.448496 11.00000 0.06098 0.05629 = 0.06191 -0.00512 -0.00784 0.02567 AFIX 137 H05D 2 0.957188 0.691234 0.418235 11.00000 -1.50000 H05E 2 0.968611 0.752706 0.469420 11.00000 -1.50000 H05F 2 1.010094 0.704659 0.470009 11.00000 -1.50000 AFIX 0 PART 2 C6AA 1 0.343788 0.231681 0.339458 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 23 H6AA 2 0.327308 0.203695 0.363568 10.50000 -1.20000 H6AB 2 0.400357 0.249688 0.341534 10.50000 -1.20000 AFIX 0 PART 0 C05D 1 1.028533 0.468966 0.143044 11.00000 0.11519 0.07033 = 0.05952 0.00525 0.02478 0.04719 AFIX 137 H05G 2 1.046619 0.457497 0.171652 11.00000 -1.50000 H05H 2 1.036552 0.443101 0.109544 11.00000 -1.50000 H05I 2 0.973689 0.457419 0.143049 11.00000 -1.50000 AFIX 0 F05E 3 0.769969 0.928129 0.378564 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 C05G 1 0.835554 0.471420 0.033611 11.00000 0.13620 0.07165 = 0.05510 -0.00412 0.00781 0.05314 AFIX 137 H05J 2 0.877396 0.485049 0.061275 11.00000 -1.50000 H05K 2 0.846015 0.447307 0.000314 11.00000 -1.50000 H05L 2 0.787072 0.441301 0.042539 11.00000 -1.50000 AFIX 0 C05H 1 0.750706 0.512382 -0.008386 11.00000 0.13620 0.07165 = 0.05510 -0.00412 0.00781 0.05314 AFIX 137 H05M 2 0.706847 0.490194 0.008844 11.00000 -1.50000 H05N 2 0.748889 0.480336 -0.042049 11.00000 -1.50000 H05O 2 0.748492 0.552405 -0.014303 11.00000 -1.50000 AFIX 0 C05I 1 -0.060379 0.158376 0.080129 11.00000 0.08526 0.07786 = 0.11841 -0.01335 -0.04522 0.04133 AFIX 137 H05V 2 -0.028906 0.168032 0.052206 11.00000 -1.50000 H05W 2 -0.114794 0.134181 0.065377 11.00000 -1.50000 H05X 2 -0.046606 0.130018 0.096138 11.00000 -1.50000 AFIX 0 C05L 1 -0.064670 0.271788 0.100172 11.00000 0.08526 0.07786 = 0.11841 -0.01335 -0.04522 0.04133 AFIX 137 H05Y 2 -0.067927 0.306776 0.129871 11.00000 -1.50000 HB 2 -0.113846 0.246872 0.077135 11.00000 -1.50000 HC 2 -0.023932 0.293467 0.080568 11.00000 -1.50000 AFIX 0 PART 2 C5 1 11.093040 10.707069 10.035449 10.50000 0.15658 AFIX 33 H5A 2 1.041704 0.704341 0.028812 10.50000 -1.50000 H5B 2 1.115462 0.702622 0.002659 10.50000 -1.50000 H5C 2 1.089208 0.670222 0.049329 10.50000 -1.50000 AFIX 0 C6 1 0.323608 0.291234 0.358568 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 137 H6A 2 0.331265 0.314966 0.332062 10.50000 -1.50000 H6B 2 0.356730 0.322769 0.391299 10.50000 -1.50000 H6C 2 0.269767 0.274511 0.364710 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C05Q 1 0.618073 0.731168 0.172590 10.60000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 33 H05P 2 0.563525 0.699935 0.161737 10.60000 -1.50000 H05Q 2 0.623743 0.768213 0.204038 10.60000 -1.50000 H05R 2 0.639122 0.750151 0.144324 10.60000 -1.50000 AFIX 0 PART 0 C05R 1 -0.106636 0.198496 0.155997 11.00000 0.08526 0.07786 = 0.11841 -0.01335 -0.04522 0.04133 AFIX 137 H05Z 2 -0.096656 0.167374 0.170879 11.00000 -1.50000 HD 2 -0.157994 0.174725 0.135723 11.00000 -1.50000 HE 2 -0.103722 0.237833 0.184360 11.00000 -1.50000 AFIX 0 PART 2 C7 1 0.794859 0.316410 0.214854 10.50000 0.09303 AFIX 137 H7A 2 0.846746 0.340958 0.207026 10.50000 -1.50000 H7B 2 0.776993 0.267399 0.198003 10.50000 -1.50000 H7C 2 0.795669 0.325553 0.252833 10.50000 -1.50000 AFIX 0 PART 0 C05W 1 0.544659 0.236359 0.011403 11.00000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 C05Y 1 0.278815 0.216534 -0.004534 11.00000 0.14030 0.11534 = 0.05899 -0.01163 -0.03948 0.07652 AFIX 33 H05 2 0.334990 0.235208 -0.000052 11.00000 -1.50000 HF 2 0.259145 0.198051 0.024205 11.00000 -1.50000 HG 2 0.257707 0.180158 -0.037978 11.00000 -1.50000 AFIX 0 F068 3 0.846831 1.017694 0.349340 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 PART 2 C24B 1 1.148167 0.832126 0.052917 10.50000 0.15658 AFIX 33 H24A 2 1.096536 0.829432 0.047875 10.50000 -1.50000 H24B 2 1.182359 0.876836 0.077023 10.50000 -1.50000 H24C 2 1.167801 0.825852 0.019133 10.50000 -1.50000 AFIX 0 C25B 1 1.223439 0.778041 0.084589 10.50000 0.15658 AFIX 33 H25A 2 1.218733 0.741636 0.099288 10.50000 -1.50000 H25B 2 1.243836 0.771219 0.051126 10.50000 -1.50000 H25C 2 1.258394 0.822202 0.109016 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C26B 1 0.791896 0.329387 0.154463 10.50000 0.08402 0.05368 = 0.14915 -0.02558 0.00288 0.03741 AFIX 137 H26A 2 0.781948 0.342916 0.124470 10.50000 -1.50000 H26B 2 0.781436 0.281161 0.142707 10.50000 -1.50000 H26C 2 0.845739 0.357038 0.170085 10.50000 -1.50000 AFIX 0 PART 0 F8 3 0.747525 0.918114 0.293857 11.00000 0.23263 0.19929 = 0.07978 0.00853 0.00418 0.10145 PART 1 C31B 1 10.597700 10.291830 9.987869 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H31A 2 0.612870 0.270300 -0.044404 10.50000 -1.50000 H31B 2 0.570164 0.316741 -0.020026 10.50000 -1.50000 H31C 2 0.643635 0.323555 0.013144 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C47B 1 0.552842 0.169083 0.007166 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H47A 2 0.570125 0.154276 -0.026351 10.50000 -1.50000 H47B 2 0.590493 0.177534 0.035974 10.50000 -1.50000 H47C 2 0.503014 0.133454 0.009232 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C9 1 10.475120 10.171500 9.974269 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H9A 2 0.492970 0.153479 -0.058049 10.50000 -1.50000 H9B 2 0.454390 0.136580 -0.007911 10.50000 -1.50000 H9C 2 0.434889 0.184234 -0.034253 10.50000 -1.50000 AFIX 0 C12 1 0.660797 0.693103 0.184368 10.60000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 23 H12A 2 0.652699 0.654957 0.152535 10.60000 -1.20000 H12B 2 0.637375 0.672955 0.212037 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C1B 1 0.747614 0.780790 0.187680 10.40000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 23 H1BA 2 0.760422 0.764647 0.152301 10.40000 -1.20000 H1BB 2 0.792129 0.823947 0.206783 10.40000 -1.20000 AFIX 0 C1D 1 0.495408 0.238773 -0.034932 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H1DA 2 0.510531 0.220662 -0.068474 10.50000 -1.50000 H1DB 2 0.440737 0.211152 -0.034646 10.50000 -1.50000 H1DC 2 0.504562 0.285994 -0.030269 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C47A 1 0.599544 0.204070 0.024847 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H47D 2 0.617188 0.185305 -0.007305 10.50000 -1.50000 H47E 2 0.643982 0.239520 0.049969 10.50000 -1.50000 H47F 2 0.570981 0.167665 0.040089 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C31A 1 0.629582 0.290188 0.011560 10.50000 0.15537 0.21587 = 0.06961 -0.02204 0.04620 0.06057 AFIX 33 H31D 2 0.649182 0.273708 -0.020403 10.50000 -1.50000 H31E 2 0.629548 0.333856 0.012943 10.50000 -1.50000 H31F 2 0.662517 0.296277 0.042236 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C1E 1 0.298705 0.181677 0.281326 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 23 H1EA 2 0.304249 0.139968 0.262570 10.50000 -1.20000 H1EB 2 0.244340 0.168190 0.287060 10.50000 -1.20000 AFIX 0 C1F 1 0.350073 0.215824 0.334227 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 23 H1FA 2 0.344789 0.182258 0.352786 10.50000 -1.20000 H1FB 2 0.404699 0.239927 0.330028 10.50000 -1.20000 AFIX 0 C1G 1 0.319070 0.265224 0.362681 10.50000 0.05387 0.06328 = 0.06022 0.02486 -0.01111 0.00856 AFIX 33 H1GA 2 0.348165 0.290507 0.397768 10.50000 -1.50000 H1GB 2 0.324168 0.297189 0.343083 10.50000 -1.50000 H1GC 2 0.264771 0.240015 0.365646 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C1AA 1 0.679813 0.796241 0.181625 10.40000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 33 H1AA 2 0.692583 0.830326 0.163016 10.40000 -1.50000 H1AB 2 0.635487 0.754459 0.161620 10.40000 -1.50000 H1AC 2 0.667312 0.813979 0.216303 10.40000 -1.50000 AFIX 0 PART 0 PART 1 C1H 1 1.174087 0.798453 0.085627 10.50000 0.16948 0.06476 = 0.04087 0.02813 0.05086 0.07061 C25A 1 1.256840 0.808226 0.100639 10.50000 0.16948 0.06476 = 0.04087 0.02813 0.05086 0.07061 AFIX 137 H25D 2 1.269385 0.824204 0.138862 10.50000 -1.50000 H25E 2 1.293428 0.841927 0.085829 10.50000 -1.50000 H25F 2 1.259863 0.764706 0.086685 10.50000 -1.50000 AFIX 0 C1I 1 1.133748 0.731921 0.042106 10.50000 0.16948 0.06476 = 0.04087 0.02813 0.05086 0.07061 AFIX 137 H1IA 2 1.135485 0.694833 0.053344 10.50000 -1.50000 H1IB 2 1.159510 0.734942 0.010850 10.50000 -1.50000 H1IC 2 1.080121 0.722897 0.033935 10.50000 -1.50000 AFIX 0 C24A 1 1.184363 0.859518 0.065911 10.50000 0.16948 0.06476 = 0.04087 0.02813 0.05086 0.07061 AFIX 137 H24D 2 1.133809 0.855859 0.055195 10.50000 -1.50000 H24E 2 1.213272 0.859068 0.035947 10.50000 -1.50000 H24F 2 1.212499 0.902199 0.094139 10.50000 -1.50000 AFIX 0 C1J 1 0.768211 0.308679 0.228889 10.50000 0.08402 0.05368 = 0.14915 -0.02558 0.00288 0.03741 AFIX 137 H1JA 2 0.823698 0.335020 0.239783 10.50000 -1.50000 H1JB 2 0.756945 0.261572 0.209248 10.50000 -1.50000 H1JC 2 0.741535 0.309201 0.259926 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C26A 1 0.751999 0.334573 0.136154 10.50000 0.09303 AFIX 33 H26D 2 0.806602 0.359295 0.133695 10.50000 -1.50000 H26E 2 0.733705 0.286539 0.115694 10.50000 -1.50000 H26F 2 0.722666 0.354379 0.122342 10.50000 -1.50000 AFIX 0 C1K 1 0.658723 0.303218 0.199793 10.50000 0.09303 AFIX 137 H1KA 2 0.652534 0.312561 0.237023 10.50000 -1.50000 H1KB 2 0.641630 0.254157 0.183735 10.50000 -1.50000 H1KC 2 0.627799 0.318614 0.182260 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C1L 1 0.746365 0.733573 0.201840 10.60000 0.13880 0.11129 = 0.03792 -0.00595 -0.00854 0.09595 AFIX 23 H1LA 2 0.768296 0.751814 0.173006 10.60000 -1.20000 H1LB 2 0.752803 0.773341 0.231804 10.60000 -1.20000 AFIX 0 PART 0 PART 2 C61A 1 0.417794 0.542099 0.180615 10.45000 10.13435 10.04396 = 10.21907 10.07374 10.00422 10.01312 AFIX 23 H61A 2 0.449842 0.579273 0.212214 10.45000 -1.20000 H61B 2 0.452892 0.540350 0.154008 10.45000 -1.20000 AFIX 0 C2AA 1 0.365126 0.567409 0.160449 10.45000 10.13435 10.04396 = 10.21907 10.07374 10.00422 10.01312 AFIX 23 H2AA 2 0.312445 0.538899 0.165856 10.45000 -1.20000 H2AB 2 0.379347 0.614175 0.183714 10.45000 -1.20000 AFIX 0 PART 0 PART 1 C16 1 10.424210 10.630830 10.154150 10.55000 0.15203 AFIX 33 H16A 2 0.393076 0.656350 0.160571 10.55000 -1.50000 H16B 2 0.478677 0.662711 0.159249 10.55000 -1.50000 H16C 2 0.409623 0.600144 0.118133 10.55000 -1.50000 AFIX 0 C14 1 0.410126 0.587814 0.193595 10.55000 0.15203 AFIX 23 H14A 2 0.422862 0.620231 0.229377 10.55000 -1.20000 H14B 2 0.354292 0.558102 0.188550 10.55000 -1.20000 AFIX 0 C15 1 10.450809 10.543170 10.192770 10.55000 0.15203 AFIX 23 H15A 2 0.474730 0.537438 0.160260 10.55000 -1.20000 H15B 2 0.491843 0.564770 0.223035 10.55000 -1.20000 AFIX 0 PART 0 PART 2 C3AA 1 0.360404 0.569960 0.104894 10.45000 10.13435 10.04396 = 10.21907 10.07374 10.00422 10.01312 AFIX 137 H3AA 2 0.389110 0.546964 0.084627 10.45000 -1.50000 H3AB 2 0.382514 0.617553 0.105014 10.45000 -1.50000 H3AC 2 0.306525 0.547018 0.088979 10.45000 -1.50000 AFIX 0 HKLF 4 REM v873d_a.res in P-1 REM R1 = 0.0593 for 26918 Fo > 4sig(Fo) and 0.0796 for all 35698 data REM 1523 parameters refined using 134 restraints END WGHT 0.0815 56.2734 REM Highest difference peak 2.491, deepest hole -1.468, 1-sigma level 0.125 Q1 1 0.8628 0.6572 0.4282 11.00000 0.05 2.49 Q2 1 0.6401 0.7658 0.4610 11.00000 0.05 1.99 Q3 1 0.7579 0.8661 0.3154 11.00000 0.05 1.37 Q4 1 0.7966 0.9981 0.3537 11.00000 0.05 1.33 Q5 1 0.3376 0.5716 0.0807 11.00000 0.05 1.25 Q6 1 0.3744 0.3206 0.4161 11.00000 0.05 1.19 Q7 1 0.7651 0.9605 0.3698 11.00000 0.05 1.15 Q8 1 1.0239 1.1807 0.3567 11.00000 0.05 1.06 Q9 1 0.7619 0.9626 0.2924 11.00000 0.05 1.01 Q10 1 0.5968 0.4311 0.5082 11.00000 0.05 1.01 Q11 1 0.6354 0.4895 0.4856 11.00000 0.05 0.99 Q12 1 1.0416 0.7423 0.4846 11.00000 0.05 0.93 Q13 1 0.8925 1.0322 0.3450 11.00000 0.05 0.91 Q14 1 0.6558 0.4511 0.4859 11.00000 0.05 0.90 Q15 1 1.1014 0.7864 0.4981 11.00000 0.05 0.89 Q16 1 0.0008 0.2215 0.0313 11.00000 0.05 0.83 Q17 1 0.5965 0.7809 0.4903 11.00000 0.05 0.79 Q18 1 0.9033 0.8980 0.5570 11.00000 0.05 0.79 Q19 1 0.8853 0.9074 0.4967 11.00000 0.05 0.75 Q20 1 -0.0165 0.2327 0.0863 11.00000 0.05 0.75 ; _shelx_res_checksum 13680 _shelx_fab_file ; -22 4 1 5.4230 -1.2556 -22 4 2 -0.0322 -1.1271 -22 4 3 -4.6937 -1.0007 -22 4 4 10.7071 -0.2840 -22 4 5 -7.1170 -0.5338 -22 5 1 -3.2794 0.2164 -22 5 2 9.4599 -0.8460 -22 5 3 -3.4645 -0.7008 -22 5 4 11.5652 -0.5259 -22 5 5 -5.9659 0.5042 -22 5 6 -1.5582 0.5744 -22 5 7 2.6608 -0.2391 -22 6 1 -6.8041 1.2700 -22 6 2 3.2086 -0.0503 -22 6 3 2.9440 -1.1366 -22 6 4 5.2090 -0.7872 -22 6 5 -9.4638 0.2717 -22 6 6 -8.1825 0.4541 -22 6 7 7.4349 -0.6890 -22 6 8 0.7197 -0.4350 -22 7 1 -8.7804 0.9956 -22 7 2 4.1757 0.0229 -22 7 3 5.3909 -0.8551 -22 7 4 1.2710 -0.9131 -22 7 5 -12.7930 0.3378 -22 7 6 -4.9690 -0.1018 -22 7 7 -1.9543 -0.4488 -22 7 8 9.7303 -0.6125 -22 7 9 6.6171 -0.1911 -22 8 1 -12.3292 1.9050 -22 8 2 2.8185 1.4380 -22 8 3 10.2906 0.0616 -22 8 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9 11.1647 -0.0551 21 -13 10 -10.9713 0.2607 21 -13 11 -8.4561 -0.0509 21 -13 12 8.6588 0.2258 21 -12 0 -1.1920 1.3836 21 -12 1 2.5667 -0.0916 21 -12 2 -0.4789 -0.4130 21 -12 3 11.8379 0.1389 21 -12 4 -9.5748 0.6779 21 -12 5 0.4449 0.2319 21 -12 6 -9.0768 -0.4400 21 -12 7 5.3677 -0.0564 21 -12 8 10.9408 -0.2366 21 -12 9 -5.1914 -0.1945 21 -12 10 -2.0994 -0.3324 21 -12 11 -14.7461 -0.0401 21 -12 12 15.5125 -0.0828 21 -11 0 -4.5076 0.7176 21 -11 1 -0.0810 -1.1969 21 -11 2 5.9464 -1.4214 21 -11 3 9.0395 -1.0962 21 -11 4 -4.2449 -0.1331 21 -11 5 -3.7781 -0.4269 21 -11 6 -2.4933 -0.2706 21 -11 7 9.5722 -0.3189 21 -11 8 0.2812 0.0698 21 -11 9 0.8690 0.0616 21 -11 10 -0.0496 -0.1875 21 -11 11 -4.2910 -0.0445 21 -11 12 8.8750 0.1124 21 -10 0 -8.1831 2.2629 21 -10 1 5.0058 1.0318 21 -10 2 -6.1760 0.5297 21 -10 3 13.3287 0.2701 21 -10 4 0.1684 0.7533 21 -10 5 -6.2814 0.0010 21 -10 6 1.3021 0.3235 21 -10 7 -5.7433 -0.0259 21 -10 8 10.4727 -0.0765 21 -10 9 -8.1216 -0.4691 21 -10 10 -1.7317 -0.0004 21 -10 11 4.0311 -0.3030 21 -10 12 -1.8069 -0.4080 21 -9 0 -21.3764 0.3982 21 -9 1 9.5059 0.2068 21 -9 2 0.3504 0.0917 21 -9 3 1.9102 -0.4640 21 -9 4 -2.8013 -0.6636 21 -9 5 11.2869 -0.4215 21 -9 6 -11.4334 -0.1579 21 -9 7 -2.9861 -0.3047 21 -9 8 18.7264 -0.2275 21 -9 9 -10.3571 0.0075 21 -9 10 7.4213 0.0324 21 -9 11 -1.6240 0.1027 21 -8 0 -0.7710 0.4536 21 -8 1 0.0645 1.1880 21 -8 2 0.9060 1.4303 21 -8 3 0.6618 0.8301 21 -8 4 6.7296 0.3415 21 -8 5 -7.0704 0.1100 21 -8 6 0.2331 0.8842 21 -8 7 -7.5865 -0.0313 21 -8 8 3.3321 0.2375 21 -8 9 5.8099 -0.3516 21 -8 10 1.3005 0.1549 21 -7 0 -10.7894 -1.0634 21 -7 1 1.8137 0.4699 21 -7 2 1.7171 0.9645 21 -7 3 -4.6082 0.1126 21 -7 4 11.2352 -0.4194 21 -7 5 -5.7348 -0.2563 21 -7 6 2.4549 -0.0325 21 -7 7 -4.0207 -0.0121 21 -7 8 0.6805 -0.4364 21 -7 9 2.9699 0.2923 21 -7 10 -0.9031 -0.2646 21 -6 0 -3.1356 -1.9404 21 -6 1 3.5479 0.0650 21 -6 2 -7.7522 0.4179 21 -6 3 -1.1060 0.8212 21 -6 4 1.2835 -0.1461 21 -6 5 -2.7621 0.2340 21 -6 6 -5.8718 0.6206 21 -6 7 -2.8442 0.3763 21 -6 8 5.8915 0.3801 21 -6 9 3.2687 -0.1033 21 -5 0 -4.9039 -1.0841 21 -5 1 -0.5500 -0.0252 21 -5 2 -2.4179 -0.0104 21 -5 3 9.4739 0.6044 21 -5 4 -12.9334 -0.2139 21 -5 5 1.6520 0.3587 21 -5 6 5.3453 -0.5462 21 -5 7 -7.1982 0.3964 21 -5 8 -0.9032 -0.1802 21 -4 0 -7.8107 -1.6583 21 -4 1 1.9124 -1.2009 21 -4 2 2.2841 -1.4577 21 -4 3 -13.7007 -0.1440 21 -4 4 7.2898 -0.4397 21 -4 5 -7.4421 0.1401 21 -4 6 0.4255 0.2960 21 -4 7 0.2862 -0.1198 21 -3 0 -6.4671 0.7530 21 -3 1 11.6823 0.1252 21 -3 2 -7.5661 -0.2069 21 -3 3 5.1685 -0.0147 21 -3 4 1.1413 0.4604 21 -3 5 -4.2168 0.2878 21 -2 0 -6.8518 0.1799 21 -2 1 -0.7969 -1.0277 21 -2 2 -0.1067 -1.6313 21 -2 3 0.6166 -1.0822 21 -1 0 -0.4091 2.4692 22 -17 0 4.5157 -0.9748 22 -17 1 10.4274 -0.5446 22 -17 2 -1.9752 0.9820 22 -17 3 1.3061 -0.9130 22 -17 4 -0.4073 -0.0966 22 -17 5 2.3605 -0.3492 22 -17 6 -4.6386 0.3100 22 -16 0 -3.3671 -0.7632 22 -16 1 14.4580 0.1132 22 -16 2 -5.5815 0.7105 22 -16 3 7.4755 0.4219 22 -16 4 -9.7876 0.6547 22 -16 5 13.8532 0.2383 22 -16 6 -12.0975 0.4386 22 -16 7 1.9743 0.0549 22 -15 0 2.4618 -0.8219 22 -15 1 -4.0226 -0.9579 22 -15 2 3.8112 -0.6157 22 -15 3 17.1351 -0.5385 22 -15 4 -14.5349 0.1932 22 -15 5 4.4673 -0.2160 22 -15 6 1.8507 -0.3617 22 -15 7 -4.5038 -0.1810 22 -15 8 0.6009 0.1423 22 -14 0 2.1662 -0.2989 22 -14 1 -4.7492 -0.6158 22 -14 2 9.8252 -1.1218 22 -14 3 2.7285 0.1253 22 -14 4 1.7634 0.2894 22 -14 5 -2.7587 0.2705 22 -14 6 -9.9541 0.2482 22 -14 7 7.7405 -0.0863 22 -14 8 -2.8171 0.6584 22 -13 0 -6.4916 1.1946 22 -13 1 3.1942 -0.5861 22 -13 2 6.1518 -0.9941 22 -13 3 1.6487 -0.2635 22 -13 4 1.9753 0.0989 22 -13 5 -4.5919 -0.1938 22 -13 6 2.3672 -0.6463 22 -13 7 -5.5842 -0.3678 22 -13 8 -1.0388 0.0064 22 -13 9 4.9268 -0.3007 22 -12 0 -1.5941 0.7936 22 -12 1 6.0434 -0.5392 22 -12 2 -7.4860 -0.9725 22 -12 3 10.8072 -0.5896 22 -12 4 -3.8677 0.1744 22 -12 5 -4.1909 -0.2424 22 -12 6 -1.6697 0.2601 22 -12 7 -3.2481 -0.0225 22 -12 8 8.6933 0.2524 22 -11 0 -1.5022 1.7275 22 -11 1 2.6230 0.9681 22 -11 2 5.3302 0.5633 22 -11 3 -1.0957 0.1759 22 -11 4 -0.8898 0.0352 22 -11 5 -0.0670 -0.1023 22 -11 6 -8.5362 -0.0717 22 -11 7 9.2996 -0.1753 22 -11 8 -6.9279 -0.5122 22 -10 0 -0.8794 -0.0265 22 -10 1 -5.8243 0.0602 22 -10 2 4.8384 0.2235 22 -10 3 2.0619 -0.5473 22 -10 4 -0.8676 -0.2733 22 -10 5 -4.7911 -0.3506 22 -10 6 2.4655 0.4458 22 -10 7 3.6909 -0.2048 22 -10 8 -10.3762 0.1294 22 -9 0 -13.3603 0.1545 22 -9 1 3.6206 1.7760 22 -9 2 0.6707 1.7336 22 -9 3 2.5237 0.8760 22 -9 4 -8.1823 0.4259 22 -9 5 1.5033 0.2433 22 -9 6 -6.2623 0.3003 22 -9 7 8.4893 0.1802 22 -8 0 4.2216 -1.8123 22 -8 1 -3.1386 -0.1435 22 -8 2 0.8020 0.3914 22 -8 3 7.6170 0.1945 22 -8 4 -13.4514 -0.7521 22 -8 5 9.7961 -0.0022 22 -8 6 -6.2378 0.2036 22 -7 0 1.2106 -0.9902 22 -7 1 -0.1037 0.5007 22 -7 2 8.0379 0.9791 22 -7 3 -4.7735 1.2194 22 -7 4 -10.2961 0.7192 22 -7 5 8.4418 0.3178 22 -6 0 -3.3775 -1.4768 22 -6 1 7.6350 -0.7393 22 -6 2 -0.7430 -1.0310 22 -6 3 -0.7957 0.2192 22 -6 4 7.3393 -0.5987 22 -5 0 -4.7255 -0.4399 22 -5 1 4.0506 -0.7569 22 -5 2 -4.7718 -0.5930 0 0 0 0.0 0.0 ; _shelx_fab_checksum 69771 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ir1 Ir 0.61380(2) 0.44756(2) 0.48506(2) 0.03198(8) Uani 1 1 d . . . . . Ir2 Ir 0.87597(2) 0.89436(2) 0.52850(2) 0.03100(8) Uani 1 1 d . . . . . P003 P 0.57768(13) 0.58319(11) 0.34274(8) 0.0587(6) Uani 1 1 d . . . . . P005 P 0.8201(2) 0.93811(19) 0.33263(12) 0.1078(12) Uani 1 1 d D . . . . O007 O 1.0327(3) 0.7166(2) 0.33821(17) 0.0389(11) Uani 1 1 d . . . . . O00A O 0.9981(3) 0.7917(2) 0.25988(18) 0.0482(12) Uani 1 1 d . . . . . F00B F 0.6169(3) 0.6392(3) 0.31166(18) 0.0713(14) Uani 1 1 d . . . . . O00D O 0.2585(3) 0.3455(2) 0.23382(18) 0.0483(13) Uani 1 1 d . . . . . N8 N 1.0023(3) 1.0686(2) 0.47609(18) 0.0291(11) Uani 1 1 d . . . . . O00F O 0.8485(3) 0.6314(3) 0.27550(17) 0.0469(12) Uani 1 1 d . . . . . F00G F 0.6579(3) 0.6122(3) 0.37915(18) 0.0715(14) Uani 1 1 d . . . . . N3 N 0.5988(3) 0.5388(2) 0.48955(18) 0.0292(11) Uani 1 1 d . . . . . N4 N 0.5067(3) 0.5847(2) 0.50596(19) 0.0300(11) Uani 1 1 d . . . . . N7 N 0.8988(3) 0.9808(2) 0.49866(19) 0.0291(11) Uani 1 1 d . . . . . O00K O 0.4387(3) 0.3336(3) 0.19984(19) 0.0497(13) Uani 1 1 d . . . . . N5 N 0.8437(3) 0.8303(3) 0.4548(2) 0.0309(11) Uani 1 1 d . . . . . N2 N 0.3638(3) 0.5279(3) 0.4370(2) 0.0343(12) Uani 1 1 d . . . . . N00N N 0.8863(3) 0.8107(3) 0.42130(19) 0.0321(12) Uani 1 1 d . . . . . N1 N 0.5995(3) 0.4200(3) 0.4058(2) 0.0377(13) Uani 1 1 d . . . . . O00P O 0.7943(5) 0.7074(4) 0.2167(2) 0.0876(18) Uani 1 1 d D . . . . N00Q N 0.8338(3) 0.7674(3) 0.3787(2) 0.0387(13) Uani 1 1 d . . . . . O00R O 0.3946(4) 0.4763(3) 0.1953(2) 0.076(2) Uani 1 1 d D . . . . F00S F 0.4976(3) 0.5531(3) 0.3060(2) 0.0866(18) Uani 1 1 d . . . . . N6 N 1.0955(3) 1.0504(3) 0.3948(2) 0.0384(13) Uani 1 1 d . . . . . C00U C 0.6345(4) 0.6549(3) 0.4965(3) 0.0401(16) Uani 1 1 d . . . . . H00U H 0.6725 0.6985 0.4972 0.048 Uiso 1 1 calc R . . . . N00V N 0.3575(3) 0.4718(3) 0.3999(2) 0.0367(13) Uani 1 1 d . . . . . O00W O 0.3193(3) 0.2278(2) 0.24947(18) 0.0466(12) Uani 1 1 d D . . . . C00X C 0.5609(4) 0.6457(3) 0.5040(2) 0.0345(14) Uani 1 1 d . . . . . H00X H 0.5477 0.6826 0.5078 0.041 Uiso 1 1 calc R . . . . C3 C 0.7596(4) 0.8635(4) 0.5228(3) 0.0486(7) Uani 1 1 d . . . . . F00Z F 0.6031(4) 0.5318(3) 0.3019(2) 0.0879(17) Uani 1 1 d . . . . . C2 C 0.3830(4) 0.6400(3) 0.5074(3) 0.0377(15) Uani 1 1 d . . . . . N011 N 0.3497(3) 0.4862(3) 0.3544(2) 0.0414(14) Uani 1 1 d . . . . . N012 N 0.5361(3) 0.3838(3) 0.3709(2) 0.0469(15) Uani 1 1 d . . . . . N013 N 0.5629(4) 0.3836(3) 0.3246(2) 0.0500(16) Uani 1 1 d . . . . . F014 F 0.5402(3) 0.5291(3) 0.3732(2) 0.0891(19) Uani 1 1 d . . . . . C015 C 0.6533(4) 0.6008(3) 0.4880(2) 0.0329(14) Uani 1 1 d . . . . . H015 H 0.7035 0.6064 0.4811 0.039 Uiso 1 1 calc R . . . . C016 C 1.0446(4) 0.6742(4) 0.2943(3) 0.0379(15) Uani 1 1 d . . . . . N017 N 1.0706(4) 0.9834(3) 0.3718(2) 0.0487(15) Uani 1 1 d . . . . . C1 C 0.7259(4) 0.4857(3) 0.4721(3) 0.0365(15) Uani 1 1 d . . . . . C019 C 0.9529(4) 1.0932(3) 0.4640(2) 0.0326(14) Uani 1 1 d . . . . . H019 H 0.9711 1.1317 0.4515 0.039 Uiso 1 1 calc R . . . . C01A C 0.5292(4) 0.5335(3) 0.4990(2) 0.0316(14) Uani 1 1 d . . . . . F01B F 0.5532(3) 0.6349(3) 0.3832(2) 0.0894(18) Uani 1 1 d . . . . . C01C C 0.9995(4) 0.6029(4) 0.2806(3) 0.0440(17) Uani 1 1 d . . . . . C01E C 0.7382(4) 0.4796(3) 0.4188(3) 0.0395(16) Uani 1 1 d . . . . . C01F C 0.9718(3) 1.0128(3) 0.4929(2) 0.0297(13) Uani 1 1 d . . . . . C01H C 0.8594(4) 0.7337(4) 0.3334(2) 0.0411(16) Uani 1 1 d . . . . . H01A H 0.9152 0.7478 0.3407 0.049 Uiso 1 1 calc R . . . . H01B H 0.8507 0.7478 0.3030 0.049 Uiso 1 1 calc R . . . . C01I C 0.7919(4) 0.5185(3) 0.5078(3) 0.0390(16) Uani 1 1 d . . . . . H01I H 0.7874 0.5232 0.5439 0.047 Uiso 1 1 calc R . . . . C01J C 0.3715(4) 0.6404(3) 0.4553(3) 0.0401(16) Uani 1 1 d . . . . . C01K C 0.2805(4) 0.1902(3) 0.1984(3) 0.0458(18) Uani 1 1 d . . . . . C01L C 0.8176(5) 0.5597(4) 0.2577(3) 0.0484(18) Uani 1 1 d . . . . . C01M C 0.9352(4) 0.5707(4) 0.3112(3) 0.0425(16) Uani 1 1 d . . . . . H01C H 0.9479 0.5413 0.3272 0.051 Uiso 1 1 calc R . . . . H01D H 0.9309 0.6070 0.3397 0.051 Uiso 1 1 calc R . . . . C4 C 1.1313(4) 1.1791(3) 0.4377(3) 0.0350(14) Uani 1 1 d . . . . . C01P C 1.1081(5) 0.6585(4) 0.2184(3) 0.0485(18) Uani 1 1 d . . . . . H01P H 1.1457 0.6775 0.1975 0.058 Uiso 1 1 calc R . . . . C01Q C 0.7159(4) 0.8818(4) 0.5614(3) 0.0486(7) Uani 1 1 d . . . . . H01Q H 0.7408 0.9094 0.5958 0.058 Uiso 1 1 calc R . . . . C01R C 0.3610(4) 0.5763(3) 0.4164(3) 0.0390(16) Uani 1 1 d . . . . . C01S C 0.7269(5) 0.4514(4) 0.2016(3) 0.062(2) Uani 1 1 d . . . . . H01S H 0.6826 0.4246 0.1761 0.075 Uiso 1 1 calc R . . . . C01T C 0.2806(5) 0.1252(4) 0.1107(3) 0.057(2) Uani 1 1 d . . . . . H01T H 0.3070 0.1094 0.0843 0.068 Uiso 1 1 calc R . . . . C01U C 0.4895(6) 0.4199(5) 0.1335(4) 0.086(3) Uani 1 1 d . . . . . H01E H 0.5248 0.4489 0.1143 0.103 Uiso 1 1 calc R . . . . H01F H 0.5031 0.4453 0.1713 0.103 Uiso 1 1 calc R . . . . C01V C 0.3222(5) 0.1698(4) 0.1598(3) 0.0502(19) Uani 1 1 d . . . . . C01W C 0.2792(6) 0.4011(4) 0.1332(3) 0.061(2) Uani 1 1 d . . . . . C01X C 1.0989(4) 0.7023(4) 0.2622(3) 0.0422(16) Uani 1 1 d . . . . . C01Y C 0.8085(6) 0.6667(5) 0.1749(3) 0.067(3) Uani 1 1 d . . . . . C01Z C 0.8101(4) 0.5062(4) 0.4025(3) 0.0476(18) Uani 1 1 d . . . . . H01Z H 0.8148 0.5025 0.3666 0.057 Uiso 1 1 calc R . . . . C020 C 0.7609(4) 0.7614(3) 0.3859(3) 0.0427(17) Uani 1 1 d . . . . . H020 H 0.7154 0.7344 0.3615 0.051 Uiso 1 1 calc R . . . . C021 C 0.6659(4) 0.4421(3) 0.3820(3) 0.0398(16) Uani 1 1 d . . . . . C022 C 0.2597(4) 0.3875(3) 0.2852(3) 0.0490(19) Uani 1 1 d . . . . . H02H H 0.2376 0.3594 0.3087 0.059 Uiso 1 1 calc R . . . . H02I H 0.2299 0.4137 0.2836 0.059 Uiso 1 1 calc R . . . . C023 C 0.7677(4) 0.8019(3) 0.4348(2) 0.0342(14) Uani 1 1 d . . . . . C024 C 0.4988(6) 0.3554(5) 0.1237(3) 0.068(3) Uani 1 1 d . . . . . C025 C 0.2017(5) 0.1036(4) 0.0999(3) 0.051(2) Uani 1 1 d . . . . . C026 C 0.8495(4) 1.0041(3) 0.4869(3) 0.0394(16) Uani 1 1 d . . . . . H026 H 0.7967 0.9813 0.4901 0.047 Uiso 1 1 calc R . . . . C029 C 0.4981(5) 0.3817(4) 0.2427(3) 0.054(2) Uani 1 1 d . . . . . H02J H 0.4832 0.4172 0.2631 0.065 Uiso 1 1 calc R . . . . H02K H 0.5470 0.4040 0.2294 0.065 Uiso 1 1 calc R . . . . C02A C 0.8752(4) 0.5385(4) 0.4402(3) 0.0511(19) Uani 1 1 d . . . . . H02L H 0.9250 0.5556 0.4300 0.061 Uiso 1 1 calc R . . . . C02B C 1.1513(4) 1.2491(3) 0.4618(3) 0.0415(16) Uani 1 1 d . . . . . H02B H 1.1676 1.2680 0.4984 0.050 Uiso 1 1 calc R . . . . C02C C 0.1645(4) 0.1306(3) 0.1380(3) 0.0468(18) Uani 1 1 d . . . . . H02M H 0.1116 0.1189 0.1300 0.056 Uiso 1 1 calc R . . . . C02D C 0.5061(5) 0.3405(4) 0.2760(3) 0.055(2) Uani 1 1 d . . . . . H02N H 0.4554 0.3156 0.2862 0.066 Uiso 1 1 calc R . . . . H02O H 0.5226 0.3064 0.2551 0.066 Uiso 1 1 calc R . . . . C02E C 0.7510(5) 0.5225(4) 0.2207(3) 0.057(2) Uani 1 1 d . . . . . C02F C 0.7176(4) 0.8205(4) 0.4719(3) 0.0486(7) Uani 1 1 d . . . . . C02G C 0.2033(4) 0.1743(3) 0.1872(3) 0.0430(17) Uani 1 1 d . . . . . C02I C 0.8161(4) 0.6562(4) 0.3201(3) 0.0439(17) Uani 1 1 d . . . . . H02A H 0.8248 0.6408 0.3497 0.053 Uiso 1 1 calc R . . . . H02C H 0.7603 0.6407 0.3113 0.053 Uiso 1 1 calc R . . . . C02K C 1.0304(5) 0.8565(4) 0.3009(3) 0.052(2) Uani 1 1 d . . . . . H02D H 1.0871 0.8749 0.3062 0.062 Uiso 1 1 calc R . . . . H02E H 1.0114 0.8502 0.3342 0.062 Uiso 1 1 calc R . . . . C02L C 1.0841(5) 0.7338(5) 0.3834(3) 0.058(2) Uani 1 1 d . . . . . H02F H 1.1372 0.7620 0.3785 0.070 Uiso 1 1 calc R . . . . H02G H 1.0824 0.6919 0.3890 0.070 Uiso 1 1 calc R . . . . C02M C 0.1851(5) 0.3149(4) 0.2050(3) 0.052(2) Uani 1 1 d . . . . . C02N C 0.7655(5) 0.4192(5) 0.2186(4) 0.068(3) Uani 1 1 d . . . . . C02O C 0.8585(4) 0.5283(4) 0.2757(3) 0.0471(18) Uani 1 1 d . . . . . C02P C 1.0860(4) 1.0815(4) 0.3609(3) 0.0453(17) Uani 1 1 d . . . . . C02Q C 0.3598(7) 0.4268(4) 0.1467(3) 0.070(3) Uani 1 1 d . . . . . C02R C 1.0652(5) 0.5875(4) 0.2030(3) 0.0516(19) Uani 1 1 d . . . . . C02S C 1.0397(6) 0.7915(4) 0.2175(3) 0.058(2) Uani 1 1 d . U . . . C02T C 1.0111(5) 0.5612(4) 0.2348(3) 0.0475(18) Uani 1 1 d . . . . . H02T H 0.9809 0.5133 0.2253 0.057 Uiso 1 1 calc R . . . . C02U C 0.8665(4) 0.5453(4) 0.4926(3) 0.0495(19) Uani 1 1 d . . . . . H02U H 0.9106 0.5680 0.5184 0.059 Uiso 1 1 calc R . . . . C02W C 0.1602(4) 0.2054(4) 0.2255(3) 0.0487(19) Uani 1 1 d . . . . . H02P H 0.1149 0.1686 0.2327 0.058 Uiso 1 1 calc R . . . . H02Q H 0.1942 0.2340 0.2591 0.058 Uiso 1 1 calc R . . . . C02X C 0.3528(4) 0.5494(4) 0.3631(3) 0.0437(17) Uani 1 1 d . . . . . H02X H 0.3498 0.5705 0.3375 0.052 Uiso 1 1 calc R . . . . C02Y C 0.2920(8) 0.3329(7) 0.0494(4) 0.106(2) Uani 1 1 d . . . . . C02Z C 0.4048(6) 0.4042(4) 0.1154(3) 0.066(3) Uani 1 1 d . . . . . C030 C 0.8752(4) 1.0615(3) 0.4701(3) 0.0418(16) Uani 1 1 d . . . . . H030 H 0.8407 1.0790 0.4628 0.050 Uiso 1 1 calc R . . . . C031 C 1.1075(4) 1.1556(3) 0.3833(3) 0.0411(16) Uani 1 1 d . . . . . C033 C 0.7758(7) 0.5534(5) 0.1152(3) 0.077(3) Uani 1 1 d . . . . . H033 H 0.7474 0.5053 0.1057 0.093 Uiso 1 1 calc R . . . . C034 C 0.4090(5) 0.1940(4) 0.1679(3) 0.058(2) Uani 1 1 d . . . . . H03E H 0.4278 0.2166 0.2058 0.070 Uiso 1 1 calc R . . . . H03F H 0.4200 0.1536 0.1572 0.070 Uiso 1 1 calc R . . . . C035 C 0.7644(7) 0.5938(5) 0.1617(3) 0.076(3) Uani 1 1 d . . . . . C036 C 0.1342(5) 0.2482(4) 0.2033(3) 0.0494(19) Uani 1 1 d . . . . . C037 C 0.1533(5) 0.0494(4) 0.0483(3) 0.067(3) Uani 1 1 d . . . . . C038 C 0.8297(5) 0.4572(4) 0.2559(3) 0.052(2) Uani 1 1 d . . . . . H038 H 0.8549 0.4348 0.2683 0.063 Uiso 1 1 calc R . . . . C039 C 1.1476(5) 1.2911(4) 0.4329(4) 0.059(2) Uani 1 1 d . . . . . H039 H 1.1639 1.3382 0.4502 0.071 Uiso 1 1 calc R . . . . C03A C 0.8661(7) 0.6952(5) 0.1451(3) 0.073(3) Uani 1 1 d . . . . . N03B N 1.0449(5) 0.9749(3) 0.3227(2) 0.0608(19) Uani 1 1 d . . . . . F03C F 0.8894(6) 0.9491(5) 0.3703(3) 0.1753(17) Uani 1 1 d D . . . . C03D C 1.1412(4) 0.7797(4) 0.2699(3) 0.0450(17) Uani 1 1 d . . . . . H03A H 1.1303 0.8055 0.3027 0.054 Uiso 1 1 calc R . . . . H03B H 1.1973 0.7944 0.2720 0.054 Uiso 1 1 calc R . . . . C03E C 0.3727(4) 0.6977(4) 0.4435(3) 0.0505(19) Uani 1 1 d . . . . . H03G H 0.3664 0.6970 0.4082 0.061 Uiso 1 1 calc R . . . . C03F C 0.0596(5) 0.2204(4) 0.1749(3) 0.060(2) Uani 1 1 d . . . . . H03H H 0.0245 0.1754 0.1731 0.073 Uiso 1 1 calc R . . . . C03G C 0.4653(5) 0.3102(5) 0.1544(3) 0.062(2) Uani 1 1 d . . . . . C03H C 0.3443(4) 0.4353(4) 0.3046(3) 0.0494(19) Uani 1 1 d . . . . . H03J H 0.3723 0.4091 0.3099 0.059 Uiso 1 1 calc R . . . . H03K H 0.3676 0.4583 0.2783 0.059 Uiso 1 1 calc R . . . . C03I C 0.5977(4) 0.8180(4) 0.5004(3) 0.0486(7) Uani 1 1 d . . . . . H03I H 0.5440 0.8034 0.4929 0.058 Uiso 1 1 calc R . . . . C03J C 0.8278(7) 0.5818(5) 0.0822(3) 0.077(3) Uani 1 1 d . . . . . C03K C 0.6402(4) 0.4185(4) 0.3294(3) 0.056(2) Uani 1 1 d . . . . . H03L H 0.6705 0.4252 0.3018 0.067 Uiso 1 1 calc R . . . . C03L C 0.2482(7) 0.3531(5) 0.0838(3) 0.072(3) Uani 1 1 d . . . . . H03N H 0.1943 0.3336 0.0738 0.086 Uiso 1 1 calc R . . . . C03M C 1.1554(7) 0.7961(4) 0.1789(3) 0.072(2) Uani 1 1 d . U . . . H03M H 1.2059 0.7993 0.1822 0.086 Uiso 1 1 calc R . . . . C03N C 0.5265(6) 0.3324(6) 0.0781(4) 0.086(3) Uani 1 1 d . . . . . H03O H 0.5510 0.3624 0.0582 0.103 Uiso 1 1 calc R . . . . C03O C 0.4807(6) 0.2213(6) 0.0909(4) 0.088(3) Uani 1 1 d . . . . . H03P H 0.4731 0.1752 0.0784 0.106 Uiso 1 1 calc R . . . . C03P C 0.3700(7) 0.3559(5) 0.0649(4) 0.082(3) Uani 1 1 d . . . . . H03Q H 0.3999 0.3395 0.0420 0.099 Uiso 1 1 calc R . . . . C03Q C 0.7142(6) 0.5586(5) 0.1980(3) 0.072(3) Uani 1 1 d . . . . . H03C H 0.7068 0.5928 0.2268 0.087 Uiso 1 1 calc R . . . . H03D H 0.6631 0.5252 0.1783 0.087 Uiso 1 1 calc R . . . . C03R C 1.0501(8) 0.7892(5) 0.1279(4) 0.087(3) Uani 1 1 d . U . . . H03R H 1.0287 0.7873 0.0952 0.104 Uiso 1 1 calc R . . . . C03S C 0.3945(4) 0.6994(4) 0.5470(3) 0.0448(17) Uani 1 1 d . . . . . H03S H 0.4025 0.7018 0.5826 0.054 Uiso 1 1 calc R . . . . C03T C 0.1650(6) 0.3516(4) 0.1766(3) 0.065(3) Uani 1 1 d . . . . . C03U C 0.0357(6) 0.2555(5) 0.1497(4) 0.076(3) Uani 1 1 d . . . . . C03V C 1.1126(6) 0.7928(4) 0.2237(3) 0.0556(19) Uani 1 1 d . U . . . C03W C 0.8743(7) 0.6516(5) 0.0987(3) 0.078(3) Uani 1 1 d . . . . . H03W H 0.9127 0.6705 0.0782 0.093 Uiso 1 1 calc R . . . . C0 C 0.7386(10) 0.7296(10) 0.2153(8) 0.0876(18) Uani 0.4 1 d D . P A 2 H0A H 0.7324 0.7490 0.2520 0.105 Uiso 0.4 1 calc R . P A 2 H0B H 0.6897 0.6891 0.1991 0.105 Uiso 0.4 1 calc R . P A 2 C03Y C 0.2050(5) 0.0295(5) 0.0095(4) 0.079(3) Uani 1 1 d . . . . . H03T H 0.2347 0.0677 -0.0036 0.119 Uiso 1 1 calc GR . . . . H03U H 0.1727 -0.0103 -0.0199 0.119 Uiso 1 1 calc GR . . . . H03V H 0.2401 0.0185 0.0276 0.119 Uiso 1 1 calc GR . . . . C040 C 0.6369(4) 0.8599(4) 0.5496(3) 0.0486(7) Uani 1 1 d . . . . . H040 H 0.6094 0.8740 0.5760 0.058 Uiso 1 1 calc R . . . . C041 C 0.5184(7) 0.2647(7) 0.0611(4) 0.093(4) Uani 1 1 d . . . . . C042 C 0.3944(4) 0.7553(4) 0.5348(3) 0.0480(18) Uani 1 1 d . . . . . H042 H 0.4026 0.7949 0.5627 0.058 Uiso 1 1 calc R . . . . C043 C 0.9202(7) 0.7728(5) 0.1606(3) 0.079(3) Uani 1 1 d . . . . . H04A H 0.9124 0.7912 0.1327 0.095 Uiso 1 1 calc R . . . . H04B H 0.9072 0.7967 0.1933 0.095 Uiso 1 1 calc R . . . . C044 C 1.0617(5) 0.7726(5) 0.4300(3) 0.066(2) Uani 1 1 d D . . . . H04C H 1.1054 0.7970 0.4586 0.079 Uiso 1 1 calc R . . . . H04D H 1.0497 0.8070 0.4206 0.079 Uiso 1 1 calc R . . . . C046 C 1.1244(8) 0.7947(5) 0.1317(3) 0.082(2) Uani 1 1 d D U . . . C048 C 1.0727(5) 0.5441(4) 0.1506(3) 0.060(2) Uani 1 1 d . . . . . C049 C 0.3831(4) 0.7560(4) 0.4847(3) 0.052(2) Uani 1 1 d . . . . . H049 H 0.3824 0.7947 0.4779 0.063 Uiso 1 1 calc R . . . . C04A C 0.4533(5) 0.2423(5) 0.1383(3) 0.062(2) Uani 1 1 d . . . . . C04B C 0.2267(7) 0.4165(5) 0.1712(4) 0.075(3) Uani 1 1 d . . . . . H04O H 0.2572 0.4456 0.2059 0.090 Uiso 1 1 calc R . . . . H04P H 0.2028 0.4417 0.1586 0.090 Uiso 1 1 calc R . . . . C04D C 1.0037(7) 0.7861(4) 0.1686(3) 0.069(2) Uani 1 1 d . U . . . C04F C 0.2884(7) 0.3078(6) -0.0480(4) 0.106(2) Uani 1 1 d D . . . . H04R H 0.2767 0.3466 -0.0451 0.159 Uiso 1 1 calc GR . . . . H04S H 0.2659 0.2739 -0.0825 0.159 Uiso 1 1 calc GR . . . . H04U H 0.3443 0.3234 -0.0438 0.159 Uiso 1 1 calc GR . . . . C04G C 1.0075(7) 0.9050(5) 0.2858(3) 0.079(3) Uani 1 1 d . . . . . H04E H 1.0210 0.9063 0.2504 0.095 Uiso 1 1 calc R . . . . H04F H 0.9511 0.8881 0.2840 0.095 Uiso 1 1 calc R . . . . C04H C 0.1067(7) 0.0752(5) 0.0220(4) 0.086(3) Uani 1 1 d . . . . . H04V H 0.0734 0.0876 0.0461 0.129 Uiso 1 1 calc GR . . . . H04W H 0.0750 0.0394 -0.0098 0.129 Uiso 1 1 calc GR . . . . H04X H 0.1415 0.1154 0.0127 0.129 Uiso 1 1 calc GR . . . . C04I C 0.6402(4) 0.7971(4) 0.4610(3) 0.0486(7) Uani 1 1 d . . . . . H04I H 0.6143 0.7670 0.4273 0.058 Uiso 1 1 calc R . . . . C04K C 0.7410(6) 0.3401(5) 0.1943(4) 0.105(4) Uani 1 1 d D . . . . C04L C 1.1600(7) 0.5595(5) 0.1488(4) 0.0824(18) Uani 1 1 d . . . . . H04G H 1.1891 0.6060 0.1472 0.124 Uiso 1 1 calc GR . . . . H04H H 1.1648 0.5271 0.1177 0.124 Uiso 1 1 calc GR . . . . H04J H 1.1804 0.5549 0.1803 0.124 Uiso 1 1 calc GR . . . . C04M C 1.1024(5) 1.1975(4) 0.3553(3) 0.056(2) Uani 1 1 d . . . . . H04M H 1.0859 1.1792 0.3186 0.067 Uiso 1 1 calc R . . . . C04N C 0.2541(6) 0.2747(6) -0.0042(4) 0.106(2) Uani 1 1 d D . . . . C04O C 0.1643(7) 0.2463(6) -0.0113(4) 0.106(2) Uani 1 1 d D . . . . H04Y H 0.1434 0.2211 0.0137 0.159 Uiso 1 1 calc GR . . . . H H 0.1433 0.2159 -0.0471 0.159 Uiso 1 1 calc GR . . . . HA H 0.1501 0.2843 -0.0049 0.159 Uiso 1 1 calc GR . . . . C04P C 1.0463(7) 0.5654(5) 0.1055(4) 0.0824(18) Uani 1 1 d . . . . . H04K H 0.9925 0.5574 0.1065 0.124 Uiso 1 1 calc GR . . . . H04L H 1.0516 0.5383 0.0716 0.124 Uiso 1 1 calc GR . . . . H04N H 1.0784 0.6139 0.1105 0.124 Uiso 1 1 calc GR . . . . C04Q C 1.1212(5) 1.2656(4) 0.3803(4) 0.065(2) Uani 1 1 d . . . . . H04Q H 1.1158 1.2938 0.3616 0.078 Uiso 1 1 calc R . . . . F04R F 0.8678(6) 0.9429(5) 0.2859(3) 0.1753(17) Uani 1 1 d D . . . . C04T C 1.0549(6) 1.0329(4) 0.3134(3) 0.064(2) Uani 1 1 d . . . . . H04T H 1.0430 1.0388 0.2812 0.077 Uiso 1 1 calc R . . . . C04U C 0.0905(6) 0.3208(5) 0.1490(4) 0.077(3) Uani 1 1 d . . . . . H04Z H 0.0764 0.3442 0.1295 0.092 Uiso 1 1 calc R . . . . C04V C -0.0466(7) 0.2228(5) 0.1202(4) 0.101(2) Uani 1 1 d D . . . . C0AA C 0.6568(7) 0.3018(10) 0.1754(10) 0.105(4) Uani 0.5 1 d D . P B 1 H0AA H 0.6284 0.3169 0.2023 0.158 Uiso 0.5 1 calc GR . P B 1 H0AB H 0.6413 0.2529 0.1686 0.158 Uiso 0.5 1 calc GR . P B 1 H0AC H 0.6456 0.3103 0.1431 0.158 Uiso 0.5 1 calc GR . P B 1 C04Y C 0.8295(8) 0.5358(6) 0.0284(4) 0.0900(17) Uani 1 1 d . . . . . C4AA C 1.1448(13) 0.7766(10) 0.0758(7) 0.157(9) Uiso 0.5 1 d D . P C 2 C5AA C 0.308(2) 0.1852(15) 0.2834(12) 0.064(2) Uani 0.5 1 d D . P D 2 H5AA H 0.3330 0.1544 0.2713 0.077 Uiso 0.5 1 calc R . P D 2 H5AB H 0.2526 0.1571 0.2824 0.077 Uiso 0.5 1 calc R . P D 2 F054 F 0.8062(7) 0.8602(5) 0.3162(3) 0.1753(17) Uani 1 1 d D . . . . C055 C 0.8944(7) 0.5710(5) 0.0027(4) 0.0900(17) Uani 1 1 d . . . . . H05A H 0.8888 0.6090 -0.0045 0.135 Uiso 1 1 calc GR . . . . H05B H 0.8951 0.5390 -0.0302 0.135 Uiso 1 1 calc GR . . . . H05C H 0.9425 0.5884 0.0258 0.135 Uiso 1 1 calc GR . . . . C056 C 0.0966(6) -0.0162(5) 0.0630(4) 0.082(3) Uani 1 1 d . . . . . H05S H 0.1266 -0.0332 0.0796 0.124 Uiso 1 1 calc GR . . . . H05T H 0.0648 -0.0516 0.0311 0.124 Uiso 1 1 calc GR . . . . H05U H 0.0634 -0.0041 0.0873 0.124 Uiso 1 1 calc GR . . . . C058 C 0.9936(5) 0.7263(4) 0.4485(3) 0.065(2) Uani 1 1 d D . . . . H05D H 0.9572 0.6912 0.4182 0.097 Uiso 1 1 calc GR . . . . H05E H 0.9686 0.7527 0.4694 0.097 Uiso 1 1 calc GR . . . . H05F H 1.0101 0.7047 0.4700 0.097 Uiso 1 1 calc GR . . . . C6AA C 0.3438(17) 0.2317(12) 0.3395(10) 0.064(2) Uani 0.5 1 d D . P D 2 H6AA H 0.3273 0.2037 0.3636 0.077 Uiso 0.5 1 calc R . P D 2 H6AB H 0.4004 0.2497 0.3415 0.077 Uiso 0.5 1 calc R . P D 2 C05D C 1.0285(7) 0.4690(5) 0.1430(4) 0.0824(18) Uani 1 1 d . . . . . H05G H 1.0466 0.4575 0.1717 0.124 Uiso 1 1 calc GR . . . . H05H H 1.0366 0.4431 0.1095 0.124 Uiso 1 1 calc GR . . . . H05I H 0.9737 0.4574 0.1430 0.124 Uiso 1 1 calc GR . . . . F05E F 0.7700(6) 0.9281(5) 0.3786(3) 0.1753(17) Uani 1 1 d D . . . . C05G C 0.8356(7) 0.4714(5) 0.0336(4) 0.0900(17) Uani 1 1 d . . . . . H05J H 0.8774 0.4850 0.0613 0.135 Uiso 1 1 calc GR . . . . H05K H 0.8460 0.4473 0.0003 0.135 Uiso 1 1 calc GR . . . . H05L H 0.7871 0.4413 0.0425 0.135 Uiso 1 1 calc GR . . . . C05H C 0.7507(7) 0.5124(5) -0.0084(4) 0.0900(17) Uani 1 1 d . . . . . H05M H 0.7068 0.4902 0.0088 0.135 Uiso 1 1 calc GR . . . . H05N H 0.7489 0.4803 -0.0420 0.135 Uiso 1 1 calc GR . . . . H05O H 0.7485 0.5524 -0.0143 0.135 Uiso 1 1 calc GR . . . . C05I C -0.0604(7) 0.1584(5) 0.0801(5) 0.101(2) Uani 1 1 d D . . . . H05V H -0.0289 0.1680 0.0522 0.152 Uiso 1 1 calc GR . . . . H05W H -0.1148 0.1342 0.0654 0.152 Uiso 1 1 calc GR . . . . H05X H -0.0466 0.1300 0.0961 0.152 Uiso 1 1 calc GR . . . . C05L C -0.0647(7) 0.2718(5) 0.1002(5) 0.101(2) Uani 1 1 d D . . . . H05Y H -0.0679 0.3068 0.1299 0.152 Uiso 1 1 calc GR . . . . HB H -0.1138 0.2469 0.0771 0.152 Uiso 1 1 calc GR . . . . HC H -0.0239 0.2935 0.0806 0.152 Uiso 1 1 calc GR . . . . C5 C 1.0930 0.7071 0.0354 0.157(9) Uiso 0.5 1 d D . P C 2 H5A H 1.0417 0.7043 0.0288 0.235 Uiso 0.5 1 calc R . P C 2 H5B H 1.1155 0.7026 0.0027 0.235 Uiso 0.5 1 calc R . P C 2 H5C H 1.0892 0.6702 0.0493 0.235 Uiso 0.5 1 calc R . P C 2 C6 C 0.3236(12) 0.2912(9) 0.3586(8) 0.064(2) Uani 0.5 1 d D . P D 2 H6A H 0.3313 0.3150 0.3321 0.096 Uiso 0.5 1 calc GR . P D 2 H6B H 0.3567 0.3228 0.3913 0.096 Uiso 0.5 1 calc GR . P D 2 H6C H 0.2698 0.2745 0.3647 0.096 Uiso 0.5 1 calc GR . P D 2 C05Q C 0.6181(12) 0.7312(10) 0.1726(6) 0.0876(18) Uani 0.6 1 d D . P A 1 H05P H 0.5635 0.6999 0.1617 0.131 Uiso 0.6 1 calc R . P A 1 H05Q H 0.6237 0.7682 0.2040 0.131 Uiso 0.6 1 calc R . P A 1 H05R H 0.6391 0.7502 0.1443 0.131 Uiso 0.6 1 calc R . P A 1 C05R C -0.1066(6) 0.1985(6) 0.1560(5) 0.101(2) Uani 1 1 d D . . . . H05Z H -0.0967 0.1674 0.1709 0.152 Uiso 1 1 calc GR . . . . HD H -0.1580 0.1747 0.1357 0.152 Uiso 1 1 calc GR . . . . HE H -0.1037 0.2378 0.1844 0.152 Uiso 1 1 calc GR . . . . C7 C 0.7949(11) 0.3164(14) 0.2149(9) 0.093(4) Uiso 0.5 1 d D . P B 2 H7A H 0.8467 0.3410 0.2070 0.140 Uiso 0.5 1 calc GR . P B 2 H7B H 0.7770 0.2674 0.1980 0.140 Uiso 0.5 1 calc GR . P B 2 H7C H 0.7957 0.3256 0.2528 0.140 Uiso 0.5 1 calc GR . P B 2 C05W C 0.5447(7) 0.2364(6) 0.0114(5) 0.168(6) Uani 1 1 d D . . . . C05Y C 0.2788(8) 0.2165(6) -0.0045(4) 0.106(2) Uani 1 1 d D . . . . H05 H 0.3350 0.2352 -0.0001 0.159 Uiso 1 1 calc R . . . . HF H 0.2591 0.1981 0.0242 0.159 Uiso 1 1 calc R . . . . HG H 0.2577 0.1802 -0.0380 0.159 Uiso 1 1 calc R . . . . F068 F 0.8468(7) 1.0177(5) 0.3493(3) 0.1753(17) Uani 1 1 d D . . . . C24B C 1.1482(18) 0.8321(9) 0.0529(15) 0.157(9) Uiso 0.5 1 d D . P C 2 H24A H 1.0965 0.8294 0.0479 0.235 Uiso 0.5 1 calc R . P C 2 H24B H 1.1824 0.8768 0.0770 0.235 Uiso 0.5 1 calc R . P C 2 H24C H 1.1678 0.8259 0.0191 0.235 Uiso 0.5 1 calc R . P C 2 C25B C 1.2234(12) 0.7780(14) 0.0846(14) 0.157(9) Uiso 0.5 1 d D . P C 2 H25A H 1.2187 0.7416 0.0993 0.235 Uiso 0.5 1 calc R . P C 2 H25B H 1.2438 0.7712 0.0511 0.235 Uiso 0.5 1 calc R . P C 2 H25C H 1.2584 0.8222 0.1090 0.235 Uiso 0.5 1 calc R . P C 2 C26B C 0.7919(11) 0.3294(10) 0.1545(9) 0.105(4) Uani 0.5 1 d D . P B 1 H26A H 0.7819 0.3429 0.1245 0.158 Uiso 0.5 1 calc GR . P B 1 H26B H 0.7814 0.2812 0.1427 0.158 Uiso 0.5 1 calc GR . P B 1 H26C H 0.8457 0.3570 0.1701 0.158 Uiso 0.5 1 calc GR . P B 1 F8 F 0.7475(6) 0.9181(5) 0.2939(3) 0.1753(17) Uani 1 1 d D . . . . C31B C 0.5977 0.2918 -0.0121 0.168(6) Uani 0.5 1 d D . P E 1 H31A H 0.6129 0.2703 -0.0444 0.253 Uiso 0.5 1 calc R . P E 1 H31B H 0.5702 0.3167 -0.0200 0.253 Uiso 0.5 1 calc R . P E 1 H31C H 0.6436 0.3236 0.0131 0.253 Uiso 0.5 1 calc R . P E 1 C47B C 0.5528(18) 0.1691(11) 0.0072(11) 0.168(6) Uani 0.5 1 d D . P E 2 H47A H 0.5701 0.1543 -0.0264 0.253 Uiso 0.5 1 calc R . P E 2 H47B H 0.5905 0.1775 0.0360 0.253 Uiso 0.5 1 calc R . P E 2 H47C H 0.5030 0.1335 0.0092 0.253 Uiso 0.5 1 calc R . P E 2 C9 C 0.4751 0.1715 -0.0257 0.168(6) Uani 0.5 1 d D . P E 1 H9A H 0.4930 0.1535 -0.0580 0.253 Uiso 0.5 1 calc R . P E 1 H9B H 0.4544 0.1366 -0.0079 0.253 Uiso 0.5 1 calc R . P E 1 H9C H 0.4349 0.1842 -0.0343 0.253 Uiso 0.5 1 calc R . P E 1 C12 C 0.6608(9) 0.6931(9) 0.1844(6) 0.0876(18) Uani 0.6 1 d D . P A 1 H12A H 0.6527 0.6550 0.1525 0.105 Uiso 0.6 1 calc R . P A 1 H12B H 0.6374 0.6730 0.2120 0.105 Uiso 0.6 1 calc R . P A 1 C1B C 0.7476(15) 0.7808(13) 0.1877(8) 0.0876(18) Uani 0.4 1 d D . P A 2 H1BA H 0.7604 0.7646 0.1523 0.105 Uiso 0.4 1 calc R . P A 2 H1BB H 0.7921 0.8239 0.2068 0.105 Uiso 0.4 1 calc R . P A 2 C1D C 0.4954(14) 0.2388(17) -0.0349(8) 0.168(6) Uani 0.5 1 d D . P E 2 H1DA H 0.5105 0.2207 -0.0685 0.253 Uiso 0.5 1 calc R . P E 2 H1DB H 0.4407 0.2112 -0.0346 0.253 Uiso 0.5 1 calc R . P E 2 H1DC H 0.5046 0.2860 -0.0303 0.253 Uiso 0.5 1 calc R . P E 2 C47A C 0.5995(14) 0.2041(17) 0.0248(9) 0.168(6) Uani 0.5 1 d D . P E 1 H47D H 0.6172 0.1853 -0.0073 0.253 Uiso 0.5 1 calc R . P E 1 H47E H 0.6440 0.2395 0.0500 0.253 Uiso 0.5 1 calc R . P E 1 H47F H 0.5710 0.1677 0.0401 0.253 Uiso 0.5 1 calc R . P E 1 C31A C 0.6296(11) 0.2902(12) 0.0116(10) 0.168(6) Uani 0.5 1 d D . P E 2 H31D H 0.6492 0.2737 -0.0204 0.253 Uiso 0.5 1 calc R . P E 2 H31E H 0.6295 0.3339 0.0129 0.253 Uiso 0.5 1 calc R . P E 2 H31F H 0.6625 0.2963 0.0422 0.253 Uiso 0.5 1 calc R . P E 2 C1E C 0.299(2) 0.1817(17) 0.2813(14) 0.064(2) Uani 0.5 1 d D . P D 1 H1EA H 0.3042 0.1400 0.2626 0.077 Uiso 0.5 1 calc R . P D 1 H1EB H 0.2443 0.1682 0.2871 0.077 Uiso 0.5 1 calc R . P D 1 C1F C 0.3501(16) 0.2158(12) 0.3342(9) 0.064(2) Uani 0.5 1 d D . P D 1 H1FA H 0.3448 0.1823 0.3528 0.077 Uiso 0.5 1 calc R . P D 1 H1FB H 0.4047 0.2399 0.3300 0.077 Uiso 0.5 1 calc R . P D 1 C1G C 0.3191(12) 0.2652(10) 0.3627(8) 0.064(2) Uani 0.5 1 d D . P D 1 H1GA H 0.3482 0.2905 0.3978 0.096 Uiso 0.5 1 calc R . P D 1 H1GB H 0.3242 0.2972 0.3431 0.096 Uiso 0.5 1 calc R . P D 1 H1GC H 0.2648 0.2400 0.3656 0.096 Uiso 0.5 1 calc R . P D 1 C1AA C 0.6798(16) 0.7962(15) 0.1816(9) 0.0876(18) Uani 0.4 1 d D . P A 2 H1AA H 0.6926 0.8303 0.1630 0.131 Uiso 0.4 1 calc R . P A 2 H1AB H 0.6355 0.7545 0.1616 0.131 Uiso 0.4 1 calc R . P A 2 H1AC H 0.6673 0.8140 0.2163 0.131 Uiso 0.4 1 calc R . P A 2 C1H C 1.1741(12) 0.7985(8) 0.0856(6) 0.082(2) Uani 0.5 1 d D . P C 1 C25A C 1.2568(12) 0.8082(9) 0.1006(6) 0.082(2) Uani 0.5 1 d D . P C 1 H25D H 1.2694 0.8242 0.1389 0.123 Uiso 0.5 1 calc GR . P C 1 H25E H 1.2934 0.8419 0.0858 0.123 Uiso 0.5 1 calc GR . P C 1 H25F H 1.2599 0.7647 0.0867 0.123 Uiso 0.5 1 calc GR . P C 1 C1I C 1.1337(13) 0.7319(7) 0.0421(6) 0.082(2) Uani 0.5 1 d D . P C 1 H1IA H 1.1355 0.6948 0.0533 0.123 Uiso 0.5 1 calc GR . P C 1 H1IB H 1.1595 0.7349 0.0108 0.123 Uiso 0.5 1 calc GR . P C 1 H1IC H 1.0801 0.7229 0.0339 0.123 Uiso 0.5 1 calc GR . P C 1 C24A C 1.1844(14) 0.8595(8) 0.0659(7) 0.082(2) Uani 0.5 1 d D . P C 1 H24D H 1.1338 0.8559 0.0552 0.123 Uiso 0.5 1 calc GR . P C 1 H24E H 1.2133 0.8591 0.0359 0.123 Uiso 0.5 1 calc GR . P C 1 H24F H 1.2125 0.9022 0.0941 0.123 Uiso 0.5 1 calc GR . P C 1 C1J C 0.7682(13) 0.3087(11) 0.2289(9) 0.105(4) Uani 0.5 1 d D . P B 1 H1JA H 0.8237 0.3350 0.2398 0.158 Uiso 0.5 1 calc GR . P B 1 H1JB H 0.7569 0.2616 0.2092 0.158 Uiso 0.5 1 calc GR . P B 1 H1JC H 0.7415 0.3092 0.2599 0.158 Uiso 0.5 1 calc GR . P B 1 C26A C 0.7520(13) 0.3346(13) 0.1362(6) 0.093(4) Uiso 0.5 1 d D . P B 2 H26D H 0.8066 0.3593 0.1337 0.140 Uiso 0.5 1 calc R . P B 2 H26E H 0.7337 0.2865 0.1157 0.140 Uiso 0.5 1 calc R . P B 2 H26F H 0.7227 0.3544 0.1223 0.140 Uiso 0.5 1 calc R . P B 2 C1K C 0.6587(8) 0.3032(13) 0.1998(9) 0.093(4) Uiso 0.5 1 d D . P B 2 H1KA H 0.6525 0.3126 0.2370 0.140 Uiso 0.5 1 calc GR . P B 2 H1KB H 0.6416 0.2542 0.1837 0.140 Uiso 0.5 1 calc GR . P B 2 H1KC H 0.6278 0.3186 0.1823 0.140 Uiso 0.5 1 calc GR . P B 2 C1L C 0.7464(9) 0.7336(8) 0.2018(6) 0.0876(18) Uani 0.6 1 d D . P A 1 H1LA H 0.7683 0.7518 0.1730 0.105 Uiso 0.6 1 calc R . P A 1 H1LB H 0.7528 0.7733 0.2318 0.105 Uiso 0.6 1 calc R . P A 1 C61A C 0.4178(16) 0.5421(10) 0.1806(13) 0.134 Uani 0.45 1 d D . P F 2 H61A H 0.4498 0.5793 0.2122 0.161 Uiso 0.45 1 calc R . P F 2 H61B H 0.4529 0.5403 0.1540 0.161 Uiso 0.45 1 calc R . P F 2 C2AA C 0.3651(16) 0.5674(11) 0.1604(11) 0.134 Uani 0.45 1 d D . P F 2 H2AA H 0.3124 0.5389 0.1659 0.161 Uiso 0.45 1 calc R . P F 2 H2AB H 0.3793 0.6142 0.1837 0.161 Uiso 0.45 1 calc R . P F 2 C16 C 0.4242 0.6308 0.1542 0.152(7) Uiso 0.55 1 d D . P F 1 H16A H 0.3931 0.6563 0.1606 0.228 Uiso 0.55 1 calc R . P F 1 H16B H 0.4787 0.6627 0.1592 0.228 Uiso 0.55 1 calc R . P F 1 H16C H 0.4096 0.6001 0.1181 0.228 Uiso 0.55 1 calc R . P F 1 C14 C 0.4101(17) 0.5878(14) 0.1936(11) 0.152(7) Uiso 0.55 1 d D . P F 1 H14A H 0.4229 0.6202 0.2294 0.182 Uiso 0.55 1 calc R . P F 1 H14B H 0.3543 0.5581 0.1885 0.182 Uiso 0.55 1 calc R . P F 1 C15 C 0.4508 0.5432 0.1928 0.152(7) Uiso 0.55 1 d D . P F 1 H15A H 0.4747 0.5374 0.1603 0.182 Uiso 0.55 1 calc R . P F 1 H15B H 0.4918 0.5648 0.2230 0.182 Uiso 0.55 1 calc R . P F 1 C3AA C 0.3604(17) 0.5700(11) 0.1049(11) 0.134 Uani 0.45 1 d D . P F 2 H3AA H 0.3891 0.5470 0.0846 0.201 Uiso 0.45 1 calc GR . P F 2 H3AB H 0.3825 0.6176 0.1050 0.201 Uiso 0.45 1 calc GR . P F 2 H3AC H 0.3065 0.5470 0.0890 0.201 Uiso 0.45 1 calc GR . P F 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 0.02870(14) 0.02608(13) 0.02842(14) 0.00292(10) -0.00352(10) 0.00331(10) Ir2 0.03022(14) 0.02237(12) 0.03166(14) 0.00422(10) 0.00877(10) 0.00563(10) P003 0.0491(12) 0.0510(12) 0.0412(11) 0.0009(9) -0.0018(9) -0.0027(10) P005 0.143(3) 0.097(2) 0.0573(18) -0.0057(16) -0.0023(19) 0.046(2) O007 0.048(3) 0.041(3) 0.033(2) 0.008(2) 0.008(2) 0.026(2) O00A 0.073(4) 0.038(3) 0.032(3) 0.003(2) 0.007(2) 0.027(3) F00B 0.059(3) 0.069(3) 0.047(3) 0.008(2) -0.014(2) -0.002(2) O00D 0.056(3) 0.035(3) 0.037(3) -0.006(2) -0.016(2) 0.015(2) N8 0.034(3) 0.020(2) 0.022(3) 0.000(2) 0.005(2) 0.005(2) O00F 0.064(3) 0.049(3) 0.027(2) 0.003(2) 0.010(2) 0.029(3) F00G 0.058(3) 0.077(3) 0.049(3) 0.016(2) -0.006(2) 0.001(3) N3 0.027(3) 0.024(3) 0.023(3) 0.003(2) -0.005(2) 0.001(2) N4 0.027(3) 0.020(2) 0.027(3) 0.000(2) -0.007(2) 0.000(2) N7 0.027(3) 0.026(3) 0.028(3) 0.005(2) 0.004(2) 0.007(2) O00K 0.040(3) 0.050(3) 0.037(3) 0.005(2) -0.007(2) 0.004(2) N5 0.024(3) 0.028(3) 0.034(3) 0.007(2) 0.006(2) 0.006(2) N2 0.024(3) 0.026(3) 0.037(3) 0.003(2) -0.008(2) 0.000(2) N00N 0.029(3) 0.035(3) 0.024(3) 0.002(2) 0.001(2) 0.010(2) N1 0.031(3) 0.037(3) 0.031(3) 0.003(2) -0.006(2) 0.006(2) O00P 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) N00Q 0.044(3) 0.035(3) 0.026(3) -0.002(2) -0.003(2) 0.014(3) O00R 0.101(5) 0.037(3) 0.037(3) 0.008(2) -0.015(3) -0.016(3) F00S 0.050(3) 0.100(4) 0.063(3) 0.011(3) -0.007(2) -0.003(3) N6 0.042(3) 0.030(3) 0.033(3) 0.001(2) 0.009(2) 0.011(2) C00U 0.032(4) 0.024(3) 0.048(4) 0.010(3) -0.003(3) -0.003(3) N00V 0.034(3) 0.031(3) 0.030(3) 0.004(2) -0.005(2) 0.003(2) O00W 0.048(3) 0.038(3) 0.032(3) 0.004(2) -0.016(2) 0.003(2) C00X 0.036(4) 0.022(3) 0.035(4) 0.005(3) 0.002(3) 0.005(3) C3 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) F00Z 0.100(4) 0.075(4) 0.057(3) -0.004(3) 0.006(3) 0.023(3) C2 0.025(3) 0.033(3) 0.041(4) 0.007(3) -0.007(3) 0.002(3) N011 0.040(3) 0.032(3) 0.030(3) -0.003(2) -0.011(2) 0.002(2) N012 0.034(3) 0.054(4) 0.032(3) 0.000(3) -0.006(2) 0.008(3) N013 0.043(4) 0.054(4) 0.032(3) 0.005(3) -0.007(3) 0.006(3) F014 0.077(4) 0.077(4) 0.066(3) 0.022(3) 0.005(3) -0.012(3) C015 0.030(3) 0.029(3) 0.028(3) 0.007(3) 0.000(3) 0.003(3) C016 0.045(4) 0.046(4) 0.033(4) 0.013(3) 0.013(3) 0.028(3) N017 0.070(4) 0.030(3) 0.041(4) 0.003(3) 0.008(3) 0.022(3) C1 0.047(4) 0.024(3) 0.038(4) 0.008(3) -0.004(3) 0.016(3) C019 0.037(4) 0.029(3) 0.033(3) 0.006(3) 0.002(3) 0.017(3) C01A 0.031(3) 0.026(3) 0.022(3) 0.003(2) -0.008(2) 0.000(3) F01B 0.090(4) 0.092(4) 0.053(3) -0.008(3) 0.004(3) 0.028(3) C01C 0.056(5) 0.037(4) 0.043(4) 0.013(3) 0.011(3) 0.023(3) C01E 0.042(4) 0.036(4) 0.035(4) 0.012(3) 0.003(3) 0.012(3) C01F 0.034(3) 0.026(3) 0.021(3) 0.002(2) 0.005(2) 0.010(3) C01H 0.045(4) 0.045(4) 0.025(3) 0.001(3) 0.002(3) 0.018(3) C01I 0.041(4) 0.032(3) 0.034(4) 0.003(3) -0.007(3) 0.010(3) C01J 0.033(4) 0.036(4) 0.042(4) 0.005(3) -0.007(3) 0.010(3) C01K 0.046(4) 0.027(3) 0.044(4) -0.004(3) -0.019(3) 0.006(3) C01L 0.057(5) 0.037(4) 0.048(4) 0.002(3) 0.013(4) 0.023(4) C01M 0.050(4) 0.049(4) 0.034(4) 0.014(3) 0.011(3) 0.025(4) C4 0.032(3) 0.033(3) 0.040(4) 0.011(3) 0.010(3) 0.014(3) C01P 0.059(5) 0.045(4) 0.051(5) 0.016(4) 0.022(4) 0.030(4) C01Q 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) C01R 0.030(3) 0.036(4) 0.039(4) 0.008(3) -0.010(3) 0.006(3) C01S 0.058(5) 0.063(5) 0.047(5) -0.015(4) -0.008(4) 0.029(4) C01T 0.056(5) 0.035(4) 0.061(5) -0.013(4) -0.009(4) 0.020(4) C01U 0.104(8) 0.065(6) 0.048(5) 0.012(5) 0.006(5) 0.000(6) C01V 0.056(5) 0.035(4) 0.046(4) -0.001(3) -0.011(4) 0.016(4) C01W 0.086(7) 0.040(4) 0.041(5) 0.005(3) -0.024(4) 0.016(4) C01X 0.051(4) 0.044(4) 0.040(4) 0.015(3) 0.011(3) 0.027(3) C01Y 0.124(8) 0.079(6) 0.018(4) -0.003(4) -0.002(4) 0.073(6) C01Z 0.035(4) 0.045(4) 0.052(5) 0.012(3) 0.004(3) 0.009(3) C020 0.034(4) 0.035(4) 0.045(4) 0.004(3) -0.003(3) 0.007(3) C021 0.033(4) 0.039(4) 0.038(4) 0.011(3) 0.003(3) 0.008(3) C022 0.041(4) 0.029(4) 0.049(4) -0.012(3) -0.004(3) 0.005(3) C023 0.033(4) 0.032(3) 0.033(4) 0.008(3) 0.000(3) 0.011(3) C024 0.075(6) 0.072(6) 0.034(4) 0.009(4) 0.003(4) 0.015(5) C025 0.061(5) 0.036(4) 0.045(4) -0.005(3) -0.019(4) 0.020(4) C026 0.033(4) 0.035(4) 0.044(4) 0.007(3) 0.002(3) 0.012(3) C029 0.058(5) 0.045(4) 0.038(4) 0.005(3) -0.001(3) 0.008(4) C02A 0.030(4) 0.051(4) 0.062(5) 0.020(4) 0.010(3) 0.006(3) C02B 0.038(4) 0.025(3) 0.049(4) 0.009(3) 0.011(3) 0.004(3) C02C 0.048(4) 0.033(4) 0.046(4) -0.004(3) -0.017(3) 0.014(3) C02D 0.054(5) 0.049(4) 0.036(4) 0.003(3) -0.004(3) 0.004(4) C02E 0.073(6) 0.061(5) 0.033(4) -0.007(4) 0.005(4) 0.037(5) C02F 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) C02G 0.050(4) 0.026(3) 0.041(4) 0.005(3) -0.004(3) 0.009(3) C02I 0.045(4) 0.053(4) 0.030(4) 0.004(3) 0.002(3) 0.022(4) C02K 0.079(6) 0.046(4) 0.034(4) 0.004(3) 0.015(4) 0.035(4) C02L 0.083(6) 0.064(5) 0.037(4) 0.007(4) 0.006(4) 0.046(5) C02M 0.067(5) 0.041(4) 0.035(4) -0.008(3) -0.015(4) 0.023(4) C02N 0.065(6) 0.059(5) 0.057(5) -0.014(4) 0.010(4) 0.026(5) C02O 0.050(4) 0.049(4) 0.037(4) 0.005(3) 0.011(3) 0.022(4) C02P 0.043(4) 0.048(4) 0.039(4) 0.009(3) 0.008(3) 0.017(3) C02Q 0.123(9) 0.040(4) 0.029(4) 0.011(3) 0.001(5) 0.020(5) C02R 0.061(5) 0.052(5) 0.052(5) 0.014(4) 0.018(4) 0.036(4) C02S 0.109(6) 0.040(4) 0.040(4) 0.014(3) 0.022(4) 0.045(4) C02T 0.063(5) 0.038(4) 0.044(4) 0.009(3) 0.015(4) 0.027(4) C02U 0.029(4) 0.045(4) 0.057(5) 0.008(4) -0.004(3) 0.005(3) C02W 0.046(4) 0.044(4) 0.035(4) 0.001(3) -0.011(3) 0.006(3) C02X 0.050(4) 0.039(4) 0.033(4) 0.008(3) -0.010(3) 0.014(3) C02Y 0.140(5) 0.115(4) 0.059(3) -0.012(3) -0.039(3) 0.077(4) C02Z 0.079(6) 0.049(5) 0.049(5) 0.019(4) -0.017(5) 0.005(5) C030 0.038(4) 0.032(4) 0.054(4) 0.009(3) 0.003(3) 0.017(3) C031 0.039(4) 0.034(4) 0.046(4) 0.012(3) 0.014(3) 0.011(3) C033 0.128(9) 0.073(6) 0.037(5) -0.005(4) -0.010(5) 0.063(7) C034 0.059(5) 0.040(4) 0.058(5) -0.005(4) -0.014(4) 0.018(4) C035 0.122(9) 0.085(7) 0.033(4) -0.003(4) -0.009(5) 0.070(7) C036 0.058(5) 0.037(4) 0.038(4) -0.006(3) -0.011(3) 0.017(4) C037 0.059(5) 0.053(5) 0.057(5) -0.025(4) -0.026(4) 0.021(4) C038 0.062(5) 0.044(4) 0.053(5) 0.009(4) 0.025(4) 0.029(4) C039 0.058(5) 0.031(4) 0.080(6) 0.019(4) 0.015(4) 0.009(4) C03A 0.123(9) 0.070(6) 0.040(5) -0.010(4) -0.020(5) 0.073(6) N03B 0.094(6) 0.042(4) 0.034(4) -0.006(3) -0.010(3) 0.029(4) F03C 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C03D 0.055(5) 0.040(4) 0.045(4) 0.014(3) 0.019(3) 0.024(4) C03E 0.050(5) 0.046(4) 0.053(5) 0.018(4) -0.011(4) 0.016(4) C03F 0.062(5) 0.040(4) 0.064(5) -0.010(4) -0.029(4) 0.023(4) C03G 0.050(5) 0.061(5) 0.038(4) -0.005(4) -0.009(4) 0.003(4) C03H 0.040(4) 0.051(4) 0.036(4) -0.003(3) -0.005(3) 0.009(3) C03I 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) C03J 0.136(10) 0.079(7) 0.039(5) 0.004(5) 0.005(5) 0.075(7) C03K 0.044(4) 0.070(5) 0.028(4) 0.004(4) 0.002(3) 0.007(4) C03L 0.116(8) 0.061(5) 0.042(5) 0.006(4) -0.014(5) 0.050(6) C03M 0.136(7) 0.057(5) 0.051(4) 0.027(4) 0.048(4) 0.062(5) C03N 0.077(7) 0.091(8) 0.057(6) 0.015(6) 0.012(5) 0.012(6) C03O 0.078(7) 0.081(7) 0.055(6) -0.017(5) -0.013(5) 0.010(6) C03P 0.142(10) 0.072(6) 0.044(5) 0.026(5) 0.003(6) 0.053(7) C03Q 0.078(6) 0.084(7) 0.043(5) -0.019(5) -0.013(4) 0.048(6) C03R 0.180(8) 0.071(6) 0.050(5) 0.027(4) 0.041(5) 0.086(6) C03S 0.034(4) 0.043(4) 0.044(4) 0.001(3) -0.002(3) 0.012(3) C03T 0.091(7) 0.035(4) 0.053(5) -0.008(4) -0.026(5) 0.025(4) C03U 0.087(7) 0.049(5) 0.068(6) -0.020(4) -0.040(5) 0.030(5) C03V 0.102(6) 0.041(4) 0.039(4) 0.018(3) 0.029(4) 0.042(4) C03W 0.145(10) 0.073(6) 0.029(4) -0.001(4) 0.000(5) 0.071(7) C0 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C03Y 0.072(6) 0.070(6) 0.061(6) -0.036(5) -0.026(5) 0.033(5) C040 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) C041 0.075(7) 0.108(9) 0.064(7) 0.001(6) 0.012(5) 0.026(7) C042 0.037(4) 0.030(4) 0.069(5) 0.006(3) 0.001(4) 0.013(3) C043 0.155(11) 0.076(6) 0.038(5) 0.006(4) 0.001(5) 0.086(7) C044 0.064(6) 0.071(6) 0.058(5) 0.008(5) 0.003(4) 0.031(5) C046 0.169(7) 0.065(4) 0.041(3) 0.028(3) 0.051(4) 0.071(5) C048 0.081(6) 0.054(5) 0.048(5) 0.011(4) 0.015(4) 0.035(5) C049 0.039(4) 0.039(4) 0.073(6) 0.013(4) -0.003(4) 0.014(3) C04A 0.056(5) 0.058(5) 0.051(5) -0.002(4) -0.006(4) 0.016(4) C04B 0.127(9) 0.053(5) 0.049(5) 0.008(4) -0.013(5) 0.047(6) C04D 0.142(7) 0.057(5) 0.036(4) 0.014(3) 0.020(4) 0.069(5) C04F 0.140(5) 0.115(4) 0.059(3) -0.012(3) -0.039(3) 0.077(4) C04G 0.133(9) 0.060(6) 0.044(5) -0.008(4) -0.021(5) 0.057(6) C04H 0.106(8) 0.084(7) 0.056(6) -0.015(5) -0.033(5) 0.053(6) C04I 0.0382(16) 0.0513(18) 0.058(2) 0.0197(15) 0.0168(14) 0.0196(14) C04K 0.084(6) 0.054(5) 0.149(9) -0.026(5) 0.003(6) 0.037(4) C04L 0.115(5) 0.070(4) 0.060(3) 0.005(3) 0.025(3) 0.047(4) C04M 0.062(5) 0.055(5) 0.050(5) 0.028(4) 0.013(4) 0.019(4) C04N 0.140(5) 0.115(4) 0.059(3) -0.012(3) -0.039(3) 0.077(4) C04O 0.140(5) 0.115(4) 0.059(3) -0.012(3) -0.039(3) 0.077(4) C04P 0.115(5) 0.070(4) 0.060(3) 0.005(3) 0.025(3) 0.047(4) C04Q 0.069(6) 0.047(5) 0.076(6) 0.031(5) 0.002(5) 0.015(4) F04R 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C04T 0.104(7) 0.048(5) 0.034(4) 0.011(4) 0.004(4) 0.029(5) C04U 0.114(8) 0.053(5) 0.057(6) -0.005(4) -0.039(5) 0.045(6) C04V 0.085(4) 0.078(4) 0.118(5) -0.013(3) -0.045(3) 0.041(3) C0AA 0.084(6) 0.054(5) 0.149(9) -0.026(5) 0.003(6) 0.037(4) C04Y 0.136(5) 0.072(3) 0.055(3) -0.004(2) 0.008(3) 0.053(4) C5AA 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) F054 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C055 0.136(5) 0.072(3) 0.055(3) -0.004(2) 0.008(3) 0.053(4) C056 0.070(6) 0.058(6) 0.068(6) -0.032(5) -0.031(5) 0.012(5) C058 0.061(6) 0.056(5) 0.062(6) -0.005(4) -0.008(4) 0.026(4) C6AA 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) C05D 0.115(5) 0.070(4) 0.060(3) 0.005(3) 0.025(3) 0.047(4) F05E 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C05G 0.136(5) 0.072(3) 0.055(3) -0.004(2) 0.008(3) 0.053(4) C05H 0.136(5) 0.072(3) 0.055(3) -0.004(2) 0.008(3) 0.053(4) C05I 0.085(4) 0.078(4) 0.118(5) -0.013(3) -0.045(3) 0.041(3) C05L 0.085(4) 0.078(4) 0.118(5) -0.013(3) -0.045(3) 0.041(3) C6 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) C05Q 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C05R 0.085(4) 0.078(4) 0.118(5) -0.013(3) -0.045(3) 0.041(3) C05W 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C05Y 0.140(5) 0.115(4) 0.059(3) -0.012(3) -0.039(3) 0.077(4) F068 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C26B 0.084(6) 0.054(5) 0.149(9) -0.026(5) 0.003(6) 0.037(4) F8 0.233(5) 0.199(4) 0.080(2) 0.009(2) 0.004(3) 0.101(4) C31B 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C47B 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C9 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C12 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C1B 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C1D 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C47A 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C31A 0.155(11) 0.216(14) 0.070(6) -0.022(8) 0.046(6) 0.061(10) C1E 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) C1F 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) C1G 0.054(4) 0.063(5) 0.060(4) 0.025(4) -0.011(3) 0.009(4) C1AA 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C1H 0.169(7) 0.065(4) 0.041(3) 0.028(3) 0.051(4) 0.071(5) C25A 0.169(7) 0.065(4) 0.041(3) 0.028(3) 0.051(4) 0.071(5) C1I 0.169(7) 0.065(4) 0.041(3) 0.028(3) 0.051(4) 0.071(5) C24A 0.169(7) 0.065(4) 0.041(3) 0.028(3) 0.051(4) 0.071(5) C1J 0.084(6) 0.054(5) 0.149(9) -0.026(5) 0.003(6) 0.037(4) C1L 0.139(5) 0.111(4) 0.038(3) -0.006(3) -0.009(3) 0.096(4) C61A 0.134 0.044 0.219 0.074 0.004 0.013 C2AA 0.134 0.044 0.219 0.074 0.004 0.013 C3AA 0.134 0.044 0.219 0.074 0.004 0.013 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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 N4 Ir1 N3 77.88(18) 2_666 . ? N2 Ir1 N3 93.0(2) 2_666 . ? N2 Ir1 N4 87.9(2) 2_666 2_666 ? N2 Ir1 N1 174.5(2) 2_666 . ? N2 Ir1 C2 79.0(2) 2_666 2_666 ? N2 Ir1 C1 95.9(2) 2_666 . ? N1 Ir1 N3 91.0(2) . . ? N1 Ir1 N4 96.6(2) . 2_666 ? N1 Ir1 C2 97.4(2) . 2_666 ? N1 Ir1 C1 80.0(2) . . ? C2 Ir1 N3 169.4(2) 2_666 . ? C2 Ir1 N4 94.7(2) 2_666 2_666 ? C1 Ir1 N3 96.1(2) . . ? C1 Ir1 N4 173.1(2) . 2_666 ? C1 Ir1 C2 91.7(2) . 2_666 ? N8 Ir2 N7 78.21(19) 2_776 . ? N5 Ir2 N8 95.00(19) . 2_776 ? N5 Ir2 N7 90.21(19) . . ? N5 Ir2 N6 173.8(2) . 2_776 ? N5 Ir2 C3 79.9(3) . . ? N5 Ir2 C4 94.8(2) . 2_776 ? N6 Ir2 N8 87.0(2) 2_776 2_776 ? N6 Ir2 N7 96.0(2) 2_776 . ? N6 Ir2 C3 98.8(3) 2_776 . ? N6 Ir2 C4 79.2(2) 2_776 2_776 ? C3 Ir2 N8 171.2(3) . 2_776 ? C3 Ir2 N7 94.6(3) . . ? C3 Ir2 C4 91.9(3) . 2_776 ? C4 Ir2 N8 95.6(2) 2_776 2_776 ? C4 Ir2 N7 172.4(2) 2_776 . ? F00G P003 F00B 90.3(3) . . ? F00G P003 F00S 179.2(4) . . ? F00S P003 F00B 90.0(3) . . ? F00Z P003 F00B 89.2(3) . . ? F00Z P003 F00G 88.8(3) . . ? F00Z P003 F00S 90.5(3) . . ? F014 P003 F00B 179.6(3) . . ? F014 P003 F00G 89.2(3) . . ? F014 P003 F00S 90.4(3) . . ? F014 P003 F00Z 90.8(4) . . ? F014 P003 F01B 89.8(4) . . ? F01B P003 F00B 90.2(3) . . ? F01B P003 F00G 91.0(3) . . ? F01B P003 F00S 89.8(3) . . ? F01B P003 F00Z 179.4(4) . . ? F03C P005 F054 83.3(6) . . ? F03C P005 F05E 87.9(6) . . ? F03C P005 F068 90.0(6) . . ? F03C P005 F8 173.4(6) . . ? F04R P005 F03C 92.4(6) . . ? F04R P005 F054 85.3(5) . . ? F04R P005 F05E 176.3(6) . . ? F04R P005 F068 89.9(6) . . ? F04R P005 F8 88.4(5) . . ? F05E P005 F054 91.1(6) . . ? F05E P005 F068 93.8(6) . . ? F068 P005 F054 171.6(7) . . ? F8 P005 F054 90.2(6) . . ? F8 P005 F05E 91.0(6) . . ? F8 P005 F068 96.6(6) . . ? C016 O007 C02L 112.9(5) . . ? C02S O00A C02K 112.9(6) . . ? C02M O00D C022 110.9(6) . . ? C019 N8 Ir2 128.9(4) . 2_776 ? C01F N8 Ir2 114.3(4) . 2_776 ? C01F N8 C019 116.8(5) . . ? C01L O00F C02I 112.7(6) . . ? C015 N3 Ir1 127.9(4) . . ? C01A N3 Ir1 113.9(4) . . ? C01A N3 C015 118.0(5) . . ? C00X N4 Ir1 130.4(4) . 2_666 ? C00X N4 C01A 116.5(5) . . ? C01A N4 Ir1 113.0(4) . 2_666 ? C01F N7 Ir2 112.9(4) . . ? C01F N7 C026 118.6(5) . . ? C026 N7 Ir2 128.5(4) . . ? C03G O00K C029 114.6(6) . . ? N00N N5 Ir2 129.1(4) . . ? N00N N5 C023 113.2(5) . . ? C023 N5 Ir2 117.6(4) . . ? N00V N2 Ir1 129.2(4) . 2_666 ? N00V N2 C01R 112.4(5) . . ? C01R N2 Ir1 118.1(4) . 2_666 ? N5 N00N N00Q 102.6(5) . . ? N012 N1 Ir1 131.1(5) . . ? N012 N1 C021 112.3(5) . . ? C021 N1 Ir1 116.6(4) . . ? C01Y O00P C0 124.4(10) . . ? C01Y O00P C1L 111.7(8) . . ? N00N N00Q C01H 118.6(5) . . ? N00N N00Q C020 112.4(5) . . ? C020 N00Q C01H 128.9(6) . . ? C02Q O00R C61A 101.3(13) . . ? C02Q O00R C15 115.4(5) . . ? N017 N6 Ir2 130.5(5) . 2_776 ? N017 N6 C02P 111.5(6) . . ? C02P N6 Ir2 116.9(5) . 2_776 ? C00X C00U C015 120.1(6) . . ? N2 N00V N011 103.1(5) . . ? C01K O00W C5AA 112.6(12) . . ? C01K O00W C1E 108.2(13) . . ? N4 C00X C00U 121.0(6) . . ? C01Q C3 Ir2 128.7(6) . . ? C01Q C3 C02F 116.1(7) . . ? C02F C3 Ir2 115.1(5) . . ? C01J C2 Ir1 115.5(5) . 2_666 ? C03S C2 Ir1 128.2(5) . 2_666 ? C03S C2 C01J 116.3(7) . . ? N00V N011 C03H 117.8(6) . . ? C02X N011 N00V 112.6(5) . . ? C02X N011 C03H 129.5(6) . . ? N1 N012 N013 103.6(5) . . ? N012 N013 C02D 117.2(6) . . ? N012 N013 C03K 113.2(6) . . ? C03K N013 C02D 129.3(6) . . ? N3 C015 C00U 119.4(6) . . ? O007 C016 C01C 119.5(6) . . ? O007 C016 C01X 120.1(6) . . ? C01C C016 C01X 120.3(6) . . ? N6 N017 N03B 103.1(6) . . ? C01E C1 Ir1 115.7(5) . . ? C01I C1 Ir1 129.2(5) . . ? C01I C1 C01E 115.0(6) . . ? N8 C019 C030 119.8(6) . . ? N3 C01A N4 125.1(5) . . ? N3 C01A C01A 117.6(7) . 2_666 ? N4 C01A C01A 117.3(7) . 2_666 ? C016 C01C C01M 122.2(6) . . ? C02T C01C C016 118.3(6) . . ? C02T C01C C01M 119.3(6) . . ? C1 C01E C021 112.8(6) . . ? C01Z C01E C1 124.2(7) . . ? C01Z C01E C021 122.9(6) . . ? N8 C01F C01F 115.7(7) . 2_776 ? N7 C01F N8 125.5(6) . . ? N7 C01F C01F 118.8(7) . 2_776 ? N00Q C01H C02I 110.8(6) . . ? C1 C01I C02U 122.4(7) . . ? C2 C01J C01R 112.4(6) . . ? C03E C01J C2 122.3(7) . . ? C03E C01J C01R 125.2(7) . . ? O00W C01K C01V 118.1(6) . . ? C02G C01K O00W 120.1(7) . . ? C02G C01K C01V 121.9(6) . . ? O00F C01L C02O 117.8(7) . . ? C02E C01L O00F 119.5(7) . . ? C02E C01L C02O 122.6(7) . . ? C02O C01M C01C 111.3(6) . . ? C02B C4 Ir2 129.3(5) . 2_776 ? C031 C4 Ir2 115.6(5) . 2_776 ? C031 C4 C02B 114.9(6) . . ? C01X C01P C02R 123.8(7) . . ? C040 C01Q C3 121.3(8) . . ? N2 C01R C01J 115.0(6) . . ? C02X C01R N2 106.3(6) . . ? C02X C01R C01J 138.6(7) . . ? C02N C01S C02E 122.5(8) . . ? C025 C01T C01V 121.7(8) . . ? C024 C01U C02Z 110.9(8) . . ? C01K C01V C034 123.9(6) . . ? C01T C01V C01K 117.4(7) . . ? C01T C01V C034 118.7(7) . . ? C02Q C01W C04B 123.5(7) . . ? C03L C01W C02Q 115.9(9) . . ? C03L C01W C04B 120.2(9) . . ? C016 C01X C03D 123.2(6) . . ? C01P C01X C016 118.3(7) . . ? C01P C01X C03D 118.1(6) . . ? O00P C01Y C035 119.0(10) . . ? O00P C01Y C03A 120.2(9) . . ? C03A C01Y C035 120.8(8) . . ? C01E C01Z C02A 118.4(7) . . ? C023 C020 N00Q 105.5(6) . . ? N1 C021 C01E 114.6(6) . . ? C03K C021 N1 104.7(6) . . ? C03K C021 C01E 140.6(7) . . ? O00D C022 C03H 105.1(6) . . ? N5 C023 C02F 114.8(6) . . ? C020 C023 N5 106.2(6) . . ? C020 C023 C02F 138.9(6) . . ? C03G C024 C01U 120.8(9) . . ? C03N C024 C01U 119.2(9) . . ? C03N C024 C03G 118.8(10) . . ? C01T C025 C02C 118.5(7) . . ? C01T C025 C037 122.7(7) . . ? C02C C025 C037 118.7(7) . . ? N7 C026 C030 120.4(6) . . ? O00K C029 C02D 105.5(6) . . ? C02U C02A C01Z 119.6(7) . . ? C039 C02B C4 121.7(7) . . ? C02G C02C C025 121.5(7) . . ? N013 C02D C029 112.7(6) . . ? C01L C02E C01S 116.3(8) . . ? C01L C02E C03Q 120.8(8) . . ? C01S C02E C03Q 122.5(8) . . ? C3 C02F C023 112.2(6) . . ? C04I C02F C3 122.7(7) . . ? C04I C02F C023 125.0(7) . . ? C01K C02G C02C 118.4(7) . . ? C01K C02G C02W 123.0(6) . . ? C02C C02G C02W 118.5(7) . . ? O00F C02I C01H 103.5(6) . . ? O00A C02K C04G 109.3(6) . . ? O007 C02L C044 109.4(7) . . ? O00D C02M C036 119.5(7) . . ? O00D C02M C03T 118.8(7) . . ? C036 C02M C03T 121.6(7) . . ? C01S C02N C04K 121.9(8) . . ? C038 C02N C01S 119.5(8) . . ? C038 C02N C04K 118.4(9) . . ? C01L C02O C01M 121.2(7) . . ? C038 C02O C01L 117.7(7) . . ? C038 C02O C01M 120.9(7) . . ? N6 C02P C031 115.9(6) . . ? N6 C02P C04T 107.4(7) . . ? C04T C02P C031 136.7(7) . . ? O00R C02Q C01W 118.6(9) . . ? C02Z C02Q O00R 118.3(10) . . ? C02Z C02Q C01W 123.1(8) . . ? C01P C02R C048 119.8(7) . . ? C02T C02R C01P 116.7(7) . . ? C02T C02R C048 123.1(7) . . ? O00A C02S C03V 119.0(7) . . ? O00A C02S C04D 117.9(9) . . ? C03V C02S C04D 123.0(8) . . ? C02R C02T C01C 122.6(7) . . ? C02A C02U C01I 120.2(7) . . ? C036 C02W C02G 110.7(6) . . ? N011 C02X C01R 105.6(6) . . ? C03L C02Y C03P 119.7(10) . . ? C03L C02Y C04N 121.3(11) . . ? C03P C02Y C04N 118.2(11) . . ? C02Q C02Z C01U 124.3(8) . . ? C02Q C02Z C03P 118.2(10) . . ? C03P C02Z C01U 116.9(10) . . ? C026 C030 C019 119.0(6) . . ? C4 C031 C02P 111.9(6) . . ? C04M C031 C4 122.8(7) . . ? C04M C031 C02P 125.2(7) . . ? C035 C033 C03J 122.2(10) . . ? C04A C034 C01V 114.7(7) . . ? C01Y C035 C03Q 123.6(8) . . ? C033 C035 C01Y 117.4(10) . . ? C033 C035 C03Q 118.6(9) . . ? C02M C036 C02W 121.3(7) . . ? C02M C036 C03F 117.1(7) . . ? C03F C036 C02W 121.2(7) . . ? C025 C037 C03Y 111.3(7) . . ? C025 C037 C056 107.3(8) . . ? C03Y C037 C056 109.0(8) . . ? C04H C037 C025 111.0(7) . . ? C04H C037 C03Y 108.8(9) . . ? C04H C037 C056 109.4(8) . . ? C02N C038 C02O 121.4(8) . . ? C04Q C039 C02B 121.5(7) . . ? C01Y C03A C03W 118.6(10) . . ? C01Y C03A C043 122.9(8) . . ? C03W C03A C043 118.5(10) . . ? N017 N03B C04G 118.7(7) . . ? N017 N03B C04T 113.9(6) . . ? C04T N03B C04G 127.3(7) . . ? C03V C03D C01X 107.5(6) . . ? C049 C03E C01J 119.3(7) . . ? C03U C03F C036 123.4(8) . . ? O00K C03G C024 118.4(8) . . ? O00K C03G C04A 118.5(8) . . ? C04A C03G C024 122.8(8) . . ? N011 C03H C022 108.4(6) . . ? C040 C03I C04I 118.5(7) . . ? C033 C03J C04Y 119.6(10) . . ? C03W C03J C033 118.6(8) . . ? C03W C03J C04Y 121.8(10) . . ? N013 C03K C021 106.2(6) . . ? C02Y C03L C01W 123.0(11) . . ? C046 C03M C03V 121.9(10) . . ? C024 C03N C041 120.4(10) . . ? C041 C03O C04A 123.7(11) . . ? C02Y C03P C02Z 119.7(11) . . ? C02E C03Q C035 110.6(8) . . ? C046 C03R C04D 125.4(10) . . ? C042 C03S C2 120.7(7) . . ? C02M C03T C04B 118.9(8) . . ? C04U C03T C02M 118.0(8) . . ? C04U C03T C04B 122.5(8) . . ? C03F C03U C04U 117.8(8) . . ? C03F C03U C04V 120.8(9) . . ? C04U C03U C04V 121.3(9) . . ? C02S C03V C03D 122.6(7) . . ? C02S C03V C03M 116.7(8) . . ? C03M C03V C03D 119.9(8) . . ? C03J C03W C03A 121.8(11) . . ? O00P C0 C1B 119.9(17) . . ? C03I C040 C01Q 121.5(7) . . ? C03N C041 C05W 122.8(12) . . ? C03O C041 C03N 118.4(10) . . ? C03O C041 C05W 118.7(12) . . ? C049 C042 C03S 123.3(7) . . ? C04D C043 C03A 111.3(7) . . ? C058 C044 C02L 111.2(8) . . ? C03M C046 C03R 117.6(8) . . ? C03M C046 C4AA 131.8(14) . . ? C03M C046 C1H 118.7(12) . . ? C03R C046 C4AA 107.8(13) . . ? C03R C046 C1H 123.7(11) . . ? C02R C048 C04L 108.6(7) . . ? C02R C048 C04P 108.7(7) . . ? C04P C048 C04L 108.1(8) . . ? C05D C048 C02R 112.3(7) . . ? C05D C048 C04L 107.3(8) . . ? C05D C048 C04P 111.7(8) . . ? C042 C049 C03E 118.1(7) . . ? C03G C04A C034 121.4(8) . . ? C03G C04A C03O 115.7(9) . . ? C03O C04A C034 122.8(9) . . ? C03T C04B C01W 110.6(7) . . ? C02S C04D C043 121.8(8) . . ? C03R C04D C02S 115.0(10) . . ? C03R C04D C043 123.1(9) . . ? N03B C04G C02K 113.0(7) . . ? C02F C04I C03I 119.9(8) . . ? C0AA C04K C02N 111.5(10) . . ? C0AA C04K C26B 115.3(12) . . ? C0AA C04K C1J 112.4(13) . . ? C7 C04K C02N 113.4(13) . . ? C7 C04K C26A 106.6(10) . . ? C26B C04K C02N 109.3(10) . . ? C26B C04K C1J 92.6(15) . . ? C1J C04K C02N 114.6(11) . . ? C26A C04K C02N 101.4(12) . . ? C1K C04K C02N 108.0(12) . . ? C1K C04K C7 115.3(12) . . ? C1K C04K C26A 111.3(11) . . ? C04Q C04M C031 120.8(8) . . ? C04F C04N C02Y 105.8(10) . . ? C04F C04N C05Y 110.5(10) . . ? C04O C04N C02Y 111.7(9) . . ? C04O C04N C04F 110.7(9) . . ? C04O C04N C05Y 110.7(10) . . ? C05Y C04N C02Y 107.4(8) . . ? C039 C04Q C04M 118.1(8) . . ? N03B C04T C02P 104.0(7) . . ? C03T C04U C03U 121.8(8) . . ? C05I C04V C03U 109.7(8) . . ? C05I C04V C05L 114.7(10) . . ? C05I C04V C05R 101.9(10) . . ? C05L C04V C03U 112.8(9) . . ? C05L C04V C05R 106.1(10) . . ? C05R C04V C03U 111.0(9) . . ? C03J C04Y C05G 110.9(9) . . ? C03J C04Y C05H 108.1(9) . . ? C055 C04Y C03J 112.3(9) . . ? C055 C04Y C05G 107.8(10) . . ? C055 C04Y C05H 108.6(10) . . ? C05G C04Y C05H 109.0(9) . . ? C046 C4AA C5 119.9(14) . . ? C24B C4AA C046 107(2) . . ? C24B C4AA C5 107.6(14) . . ? C25B C4AA C046 103(2) . . ? C25B C4AA C5 107.2(14) . . ? C25B C4AA C24B 112.1(16) . . ? O00W C5AA C6AA 108(2) . . ? C6 C6AA C5AA 115(3) . . ? C041 C05W C31B 113.3(10) . . ? C041 C05W C47B 115.0(14) . . ? C041 C05W C9 110.3(8) . . ? C041 C05W C1D 106.4(14) . . ? C041 C05W C47A 108.5(14) . . ? C041 C05W C31A 106.6(12) . . ? C31B C05W C9 118.8(8) . . ? C31B C05W C47A 102.9(16) . . ? C47B C05W C1D 119.2(17) . . ? C47B C05W C31A 104.0(13) . . ? C9 C05W C47A 101.8(11) . . ? C31A C05W C1D 104.5(12) . . ? C05Q C12 C1L 116.8(16) . . ? C0 C1B C1AA 117(2) . . ? O00W C1E C1F 110.8(18) . . ? C1G C1F C1E 102(3) . . ? C25A C1H C046 113.8(13) . . ? C1I C1H C046 107.4(12) . . ? C1I C1H C25A 108.1(11) . . ? C1I C1H C24A 110.6(11) . . ? C24A C1H C046 111.4(12) . . ? C24A C1H C25A 105.5(12) . . ? O00P C1L C12 124.5(14) . . ? C2AA C61A O00R 127.5(19) . . ? C3AA C2AA C61A 122.0(18) . . ? C15 C14 C16 121.2(14) . . ? O00R C15 C14 109.0(12) . . ? 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 N3 2.175(5) . ? Ir1 N4 2.167(5) 2_666 ? Ir1 N2 2.003(5) 2_666 ? Ir1 N1 2.025(5) . ? Ir1 C2 2.074(7) 2_666 ? Ir1 C1 2.043(7) . ? Ir2 N8 2.161(5) 2_776 ? Ir2 N7 2.194(5) . ? Ir2 N5 2.015(5) . ? Ir2 N6 2.025(5) 2_776 ? Ir2 C3 2.048(7) . ? Ir2 C4 2.061(7) 2_776 ? P003 F00B 1.632(5) . ? P003 F00G 1.604(5) . ? P003 F00S 1.604(5) . ? P003 F00Z 1.604(6) . ? P003 F014 1.583(6) . ? P003 F01B 1.593(6) . ? P005 F03C 1.565(9) . ? P005 F04R 1.559(9) . ? P005 F054 1.599(9) . ? P005 F05E 1.576(9) . ? P005 F068 1.581(9) . ? P005 F8 1.566(9) . ? O007 C016 1.385(8) . ? O007 C02L 1.418(9) . ? O00A C02K 1.448(8) . ? O00A C02S 1.393(9) . ? O00D C022 1.437(8) . ? O00D C02M 1.402(9) . ? N8 Ir2 2.161(5) 2_776 ? N8 C019 1.365(8) . ? N8 C01F 1.359(8) . ? O00F C01L 1.410(8) . ? O00F C02I 1.437(8) . ? N3 C015 1.374(8) . ? N3 C01A 1.331(8) . ? N4 Ir1 2.167(5) 2_666 ? N4 C00X 1.359(8) . ? N4 C01A 1.368(8) . ? N7 C01F 1.324(8) . ? N7 C026 1.339(8) . ? O00K C029 1.443(8) . ? O00K C03G 1.380(10) . ? N5 N00N 1.329(7) . ? N5 C023 1.370(8) . ? N2 Ir1 2.003(5) 2_666 ? N2 N00V 1.340(7) . ? N2 C01R 1.376(9) . ? N00N N00Q 1.357(7) . ? N1 N012 1.335(7) . ? N1 C021 1.397(9) . ? O00P C01Y 1.352(9) . ? O00P C0 1.370(16) . ? O00P C1L 1.397(13) . ? N00Q C01H 1.452(8) . ? N00Q C020 1.377(9) . ? O00R C02Q 1.402(9) . ? O00R C61A 1.532(14) . ? O00R C15 1.473(5) . ? N6 Ir2 2.025(5) 2_776 ? N6 N017 1.337(7) . ? N6 C02P 1.347(9) . ? C00U C00X 1.372(10) . ? C00U C015 1.379(10) . ? N00V N011 1.369(8) . ? O00W C01K 1.407(8) . ? O00W C5AA 1.453(14) . ? O00W C1E 1.458(14) . ? C3 C01Q 1.419(10) . ? C3 C02F 1.439(11) . ? C2 Ir1 2.074(7) 2_666 ? C2 C01J 1.417(10) . ? C2 C03S 1.397(10) . ? N011 C02X 1.362(9) . ? N011 C03H 1.474(9) . ? N012 N013 1.345(8) . ? N013 C02D 1.500(9) . ? N013 C03K 1.353(10) . ? C016 C01C 1.416(10) . ? C016 C01X 1.415(10) . ? N017 N03B 1.339(9) . ? C1 C01E 1.428(9) . ? C1 C01I 1.381(9) . ? C019 C030 1.402(9) . ? C01A C01A 1.483(12) 2_666 ? C01C C01M 1.526(10) . ? C01C C02T 1.410(10) . ? C01E C01Z 1.391(10) . ? C01E C021 1.478(9) . ? C01F C01F 1.519(13) 2_776 ? C01H C02I 1.531(10) . ? C01I C02U 1.423(10) . ? C01J C01R 1.470(10) . ? C01J C03E 1.409(10) . ? C01K C01V 1.410(11) . ? C01K C02G 1.391(10) . ? C01L C02E 1.407(11) . ? C01L C02O 1.420(11) . ? C01M C02O 1.524(10) . ? C4 Ir2 2.061(7) 2_776 ? C4 C02B 1.415(9) . ? C4 C031 1.408(10) . ? C01P C01X 1.378(10) . ? C01P C02R 1.403(11) . ? C01Q C040 1.399(10) . ? C01R C02X 1.371(10) . ? C01S C02E 1.411(12) . ? C01S C02N 1.391(13) . ? C01T C01V 1.407(10) . ? C01T C025 1.394(11) . ? C01U C024 1.497(15) . ? C01U C02Z 1.566(15) . ? C01V C034 1.526(11) . ? C01W C02Q 1.422(14) . ? C01W C03L 1.397(11) . ? C01W C04B 1.514(14) . ? C01X C03D 1.547(10) . ? C01Y C035 1.443(14) . ? C01Y C03A 1.408(15) . ? C01Z C02A 1.398(10) . ? C020 C023 1.346(9) . ? C021 C03K 1.373(10) . ? C022 C03H 1.525(9) . ? C023 C02F 1.490(10) . ? C024 C03G 1.436(12) . ? C024 C03N 1.392(13) . ? C025 C02C 1.400(11) . ? C025 C037 1.548(10) . ? C026 C030 1.388(10) . ? C029 C02D 1.507(11) . ? C02A C02U 1.390(11) . ? C02B C039 1.403(11) . ? C02C C02G 1.394(9) . ? C02E C03Q 1.516(13) . ? C02F C04I 1.362(10) . ? C02G C02W 1.530(11) . ? C02K C04G 1.487(11) . ? C02L C044 1.495(11) . ? C02M C036 1.406(11) . ? C02M C03T 1.427(11) . ? C02N C038 1.381(12) . ? C02N C04K 1.583(12) . ? C02O C038 1.402(10) . ? C02P C031 1.488(10) . ? C02P C04T 1.368(11) . ? C02Q C02Z 1.365(14) . ? C02R C02T 1.395(11) . ? C02R C048 1.524(11) . ? C02S C03V 1.406(13) . ? C02S C04D 1.433(12) . ? C02W C036 1.505(11) . ? C02Y C03L 1.369(16) . ? C02Y C03P 1.392(17) . ? C02Y C04N 1.576(14) . ? C02Z C03P 1.431(12) . ? C031 C04M 1.393(10) . ? C033 C035 1.407(12) . ? C033 C03J 1.410(15) . ? C034 C04A 1.505(12) . ? C035 C03Q 1.522(15) . ? C036 C03F 1.424(10) . ? C037 C03Y 1.550(13) . ? C037 C04H 1.522(13) . ? C037 C056 1.591(14) . ? C039 C04Q 1.372(12) . ? C03A C03W 1.417(11) . ? C03A C043 1.557(14) . ? N03B C04G 1.481(10) . ? N03B C04T 1.340(10) . ? C03D C03V 1.500(11) . ? C03E C049 1.406(11) . ? C03F C03U 1.378(12) . ? C03G C04A 1.394(12) . ? C03I C040 1.386(11) . ? C03I C04I 1.440(10) . ? C03J C03W 1.390(14) . ? C03J C04Y 1.540(12) . ? C03M C03V 1.462(11) . ? C03M C046 1.383(14) . ? C03N C041 1.415(16) . ? C03O C041 1.405(16) . ? C03O C04A 1.415(13) . ? C03R C046 1.389(16) . ? C03R C04D 1.411(13) . ? C03S C042 1.391(10) . ? C03T C04B 1.505(13) . ? C03T C04U 1.406(12) . ? C03U C04U 1.421(14) . ? C03U C04V 1.547(13) . ? C0 C1B 1.491(17) . ? C041 C05W 1.500(16) . ? C042 C049 1.365(11) . ? C043 C04D 1.515(15) . ? C044 C058 1.491(11) . ? C046 C4AA 1.539(17) . ? C046 C1H 1.566(14) . ? C048 C04L 1.578(14) . ? C048 C04P 1.572(13) . ? C048 C05D 1.506(13) . ? C04F C04N 1.568(12) . ? C04K C0AA 1.493(12) . ? C04K C7 1.517(12) . ? C04K C26B 1.493(13) . ? C04K C1J 1.522(14) . ? C04K C26A 1.551(12) . ? C04K C1K 1.487(12) . ? C04M C04Q 1.389(12) . ? C04N C04O 1.568(12) . ? C04N C05Y 1.575(12) . ? C04V C05I 1.471(11) . ? C04V C05L 1.513(11) . ? C04V C05R 1.529(12) . ? C04Y C055 1.469(16) . ? C04Y C05G 1.553(15) . ? C04Y C05H 1.612(16) . ? C4AA C5 1.548(17) . ? C4AA C24B 1.523(18) . ? C4AA C25B 1.523(18) . ? C5AA C6AA 1.537(18) . ? C6AA C6 1.514(16) . ? C05Q C12 1.504(14) . ? C05W C31B 1.548(11) . ? C05W C47B 1.570(15) . ? C05W C9 1.581(11) . ? C05W C1D 1.588(15) . ? C05W C47A 1.605(15) . ? C05W C31A 1.585(14) . ? C12 C1L 1.513(17) . ? C1B C1AA 1.508(17) . ? C1E C1F 1.530(17) . ? C1F C1G 1.511(17) . ? C1H C25A 1.555(16) . ? C1H C1I 1.513(15) . ? C1H C24A 1.552(14) . ? C61A C2AA 1.519(18) . ? C2AA C3AA 1.510(10) . ? C16 C14 1.578(17) . ? C14 C15 1.513(17) . ? 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 N3 C015 C00U -173.8(4) . . . . ? Ir1 N3 C01A N4 176.8(4) . . . . ? Ir1 N3 C01A C01A -4.6(8) . . . 2_666 ? Ir1 N4 C00X C00U -178.1(5) 2_666 . . . ? Ir1 N4 C01A N3 175.9(4) 2_666 . . . ? Ir1 N4 C01A C01A -2.7(8) 2_666 . . 2_666 ? Ir1 N2 N00V N011 -174.1(4) 2_666 . . . ? Ir1 N2 C01R C01J -2.9(7) 2_666 . . . ? Ir1 N2 C01R C02X 174.0(4) 2_666 . . . ? Ir1 N1 N012 N013 178.9(5) . . . . ? Ir1 N1 C021 C01E 3.3(8) . . . . ? Ir1 N1 C021 C03K -178.3(5) . . . . ? Ir1 C2 C01J C01R 2.2(7) 2_666 . . . ? Ir1 C2 C01J C03E -176.0(6) 2_666 . . . ? Ir1 C2 C03S C042 176.5(5) 2_666 . . . ? Ir1 C1 C01E C01Z 175.8(6) . . . . ? Ir1 C1 C01E C021 -3.8(8) . . . . ? Ir1 C1 C01I C02U -176.8(5) . . . . ? Ir2 N8 C019 C030 -179.7(5) 2_776 . . . ? Ir2 N8 C01F N7 -179.7(5) 2_776 . . . ? Ir2 N8 C01F C01F 1.7(8) 2_776 . . 2_776 ? Ir2 N7 C01F N8 -178.7(4) . . . . ? Ir2 N7 C01F C01F -0.2(8) . . . 2_776 ? Ir2 N7 C026 C030 177.7(5) . . . . ? Ir2 N5 N00N N00Q 179.4(4) . . . . ? Ir2 N5 C023 C020 -179.6(4) . . . . ? Ir2 N5 C023 C02F -2.4(7) . . . . ? Ir2 N6 N017 N03B 166.3(5) 2_776 . . . ? Ir2 N6 C02P C031 7.5(8) 2_776 . . . ? Ir2 N6 C02P C04T -170.0(6) 2_776 . . . ? Ir2 C3 C01Q C040 175.1(6) . . . . ? Ir2 C3 C02F C023 5.4(8) . . . . ? Ir2 C3 C02F C04I -178.1(6) . . . . ? Ir2 C4 C02B C039 -175.0(6) 2_776 . . . ? Ir2 C4 C031 C02P -3.6(7) 2_776 . . . ? Ir2 C4 C031 C04M 174.3(6) 2_776 . . . ? O007 C016 C01C C01M 2.8(11) . . . . ? O007 C016 C01C C02T 178.0(6) . . . . ? O007 C016 C01X C01P -179.0(6) . . . . ? O007 C016 C01X C03D -6.8(10) . . . . ? O007 C02L C044 C058 76.8(9) . . . . ? O00A C02K C04G N03B -173.7(8) . . . . ? O00A C02S C03V C03D 13.1(11) . . . . ? O00A C02S C03V C03M -176.9(7) . . . . ? O00A C02S C04D C03R 177.3(7) . . . . ? O00A C02S C04D C043 -7.0(11) . . . . ? O00D C022 C03H N011 172.7(6) . . . . ? O00D C02M C036 C02W -8.6(11) . . . . ? O00D C02M C036 C03F 178.1(7) . . . . ? O00D C02M C03T C04B 10.0(12) . . . . ? O00D C02M C03T C04U -178.3(8) . . . . ? N8 C019 C030 C026 -2.0(10) . . . . ? O00F C01L C02E C01S 175.1(7) . . . . ? O00F C01L C02E C03Q 2.8(11) . . . . ? O00F C01L C02O C01M -2.8(10) . . . . ? O00F C01L C02O C038 -176.8(6) . . . . ? N7 C026 C030 C019 2.1(10) . . . . ? O00K C029 C02D N013 -176.6(6) . . . . ? O00K C03G C04A C034 2.9(12) . . . . ? O00K C03G C04A C03O 178.8(8) . . . . ? N5 N00N N00Q C01H -178.5(6) . . . . ? N5 N00N N00Q C020 0.7(7) . . . . ? N5 C023 C02F C3 -2.1(9) . . . . ? N5 C023 C02F C04I -178.4(7) . . . . ? N2 N00V N011 C02X 1.3(7) . . . . ? N2 N00V N011 C03H 177.7(5) . . . . ? N2 C01R C02X N011 1.0(7) . . . . ? N00N N5 C023 C020 0.4(7) . . . . ? N00N N5 C023 C02F 177.7(6) . . . . ? N00N N00Q C01H C02I 121.5(6) . . . . ? N00N N00Q C020 C023 -0.5(8) . . . . ? N1 N012 N013 C02D 173.8(6) . . . . ? N1 N012 N013 C03K -0.4(9) . . . . ? N1 C021 C03K N013 -1.2(9) . . . . ? O00P C01Y C035 C033 174.3(8) . . . . ? O00P C01Y C035 C03Q -13.2(13) . . . . ? O00P C01Y C03A C03W -173.9(8) . . . . ? O00P C01Y C03A C043 5.2(13) . . . . ? O00P C0 C1B C1AA 172.4(17) . . . . ? N00Q C01H C02I O00F -179.4(5) . . . . ? N00Q C020 C023 N5 0.0(7) . . . . ? N00Q C020 C023 C02F -176.2(8) . . . . ? O00R C02Q C02Z C01U 11.2(12) . . . . ? O00R C02Q C02Z C03P -177.3(7) . . . . ? O00R C61A C2AA C3AA -111(3) . . . . ? N6 N017 N03B C04G -176.0(8) . . . . ? N6 N017 N03B C04T 2.3(10) . . . . ? N6 C02P C031 C4 -2.5(9) . . . . ? N6 C02P C031 C04M 179.8(7) . . . . ? N6 C02P C04T N03B 2.4(10) . . . . ? N00V N2 C01R C01J -177.1(5) . . . . ? N00V N2 C01R C02X -0.2(7) . . . . ? N00V N011 C02X C01R -1.5(8) . . . . ? N00V N011 C03H C022 91.6(8) . . . . ? O00W C01K C01V C01T 172.2(7) . . . . ? O00W C01K C01V C034 -8.7(11) . . . . ? O00W C01K C02G C02C -172.8(6) . . . . ? O00W C01K C02G C02W 10.4(11) . . . . ? O00W C5AA C6AA C6 47(4) . . . . ? O00W C1E C1F C1G 74(4) . . . . ? C00X N4 C01A N3 -1.4(8) . . . . ? C00X N4 C01A C01A -180.0(6) . . . 2_666 ? C00X C00U C015 N3 -3.0(10) . . . . ? C3 C01Q C040 C03I 1.8(12) . . . . ? C3 C02F C04I C03I 3.1(12) . . . . ? C2 C01J C01R N2 0.3(8) . . . . ? C2 C01J C01R C02X -175.2(8) . . . . ? C2 C01J C03E C049 -2.1(11) . . . . ? C2 C03S C042 C049 0.1(11) . . . . ? N012 N1 C021 C01E -177.2(6) . . . . ? N012 N1 C021 C03K 1.1(8) . . . . ? N012 N013 C02D C029 118.1(8) . . . . ? N012 N013 C03K C021 1.0(10) . . . . ? C015 N3 C01A N4 1.8(8) . . . . ? C015 N3 C01A C01A -179.6(6) . . . 2_666 ? C015 C00U C00X N4 3.5(10) . . . . ? C016 O007 C02L C044 -173.4(6) . . . . ? C016 C01C C01M C02O 122.3(8) . . . . ? C016 C01C C02T C02R 0.3(12) . . . . ? C016 C01X C03D C03V -111.9(8) . . . . ? N017 N6 C02P C031 176.4(6) . . . . ? N017 N6 C02P C04T -1.2(9) . . . . ? N017 N03B C04G C02K -23.1(13) . . . . ? N017 N03B C04T C02P -3.0(11) . . . . ? C1 C01E C01Z C02A 3.0(11) . . . . ? C1 C01E C021 N1 0.3(9) . . . . ? C1 C01E C021 C03K -177.1(10) . . . . ? C1 C01I C02U C02A -0.7(11) . . . . ? C019 N8 C01F N7 -0.3(8) . . . . ? C019 N8 C01F C01F -178.9(6) . . . 2_776 ? C01A N3 C015 C00U 0.4(8) . . . . ? C01A N4 C00X C00U -1.4(9) . . . . ? C01C C016 C01X C01P -1.9(11) . . . . ? C01C C016 C01X C03D 170.4(7) . . . . ? C01C C01M C02O C01L -74.2(8) . . . . ? C01C C01M C02O C038 99.7(8) . . . . ? C01E C1 C01I C02U 1.2(10) . . . . ? C01E C01Z C02A C02U -2.3(12) . . . . ? C01E C021 C03K N013 176.4(9) . . . . ? C01F N8 C019 C030 1.1(8) . . . . ? C01F N7 C026 C030 -1.3(9) . . . . ? C01H N00Q C020 C023 178.6(6) . . . . ? C01I C1 C01E C01Z -2.4(10) . . . . ? C01I C1 C01E C021 178.0(6) . . . . ? C01J C2 C03S C042 0.1(10) . . . . ? C01J C01R C02X N011 176.8(8) . . . . ? C01J C03E C049 C042 2.2(11) . . . . ? C01K O00W C5AA C6AA -173(2) . . . . ? C01K O00W C1E C1F 169(3) . . . . ? C01K C01V C034 C04A -109.1(9) . . . . ? C01K C02G C02W C036 115.8(8) . . . . ? C01L O00F C02I C01H 178.2(6) . . . . ? C01L C02E C03Q C035 70.1(10) . . . . ? C01L C02O C038 C02N 2.3(11) . . . . ? C01M C01C C02T C02R 175.6(7) . . . . ? C01M C02O C038 C02N -171.7(7) . . . . ? C4 C02B C039 C04Q 3.0(12) . . . . ? C4 C031 C04M C04Q 0.0(12) . . . . ? C01P C01X C03D C03V 60.4(9) . . . . ? C01P C02R C02T C01C -0.4(12) . . . . ? C01P C02R C048 C04L 55.8(10) . . . . ? C01P C02R C048 C04P -61.5(11) . . . . ? C01P C02R C048 C05D 174.4(8) . . . . ? C01Q C3 C02F C023 -177.8(6) . . . . ? C01Q C3 C02F C04I -1.3(12) . . . . ? C01R N2 N00V N011 -0.6(7) . . . . ? C01R C01J C03E C049 180.0(7) . . . . ? C01S C02E C03Q C035 -101.7(10) . . . . ? C01S C02N C038 C02O -2.1(13) . . . . ? C01S C02N C04K C0AA -29.9(16) . . . . ? C01S C02N C04K C7 174.7(12) . . . . ? C01S C02N C04K C26B 98.7(15) . . . . ? C01S C02N C04K C1J -159.0(13) . . . . ? C01S C02N C04K C26A 60.8(13) . . . . ? C01S C02N C04K C1K -56.2(14) . . . . ? C01T C01V C034 C04A 69.9(10) . . . . ? C01T C025 C02C C02G -4.7(12) . . . . ? C01T C025 C037 C03Y -6.1(13) . . . . ? C01T C025 C037 C04H -127.4(10) . . . . ? C01T C025 C037 C056 113.1(9) . . . . ? C01U C024 C03G O00K -13.6(12) . . . . ? C01U C024 C03G C04A 161.4(9) . . . . ? C01U C024 C03N C041 -164.4(10) . . . . ? C01U C02Z C03P C02Y 171.5(10) . . . . ? C01V C01K C02G C02C 7.2(11) . . . . ? C01V C01K C02G C02W -169.5(7) . . . . ? C01V C01T C025 C02C 4.1(12) . . . . ? C01V C01T C025 C037 -174.0(8) . . . . ? C01V C034 C04A C03G 75.2(10) . . . . ? C01V C034 C04A C03O -100.4(10) . . . . ? C01W C02Q C02Z C01U -166.9(8) . . . . ? C01W C02Q C02Z C03P 4.6(13) . . . . ? C01X C016 C01C C01M -174.3(7) . . . . ? C01X C016 C01C C02T 0.9(11) . . . . ? C01X C01P C02R C02T -0.7(12) . . . . ? C01X C01P C02R C048 172.6(8) . . . . ? C01X C03D C03V C02S 74.5(9) . . . . ? C01X C03D C03V C03M -95.2(9) . . . . ? C01Y O00P C0 C1B -70(2) . . . . ? C01Y O00P C1L C12 74.9(18) . . . . ? C01Y C035 C03Q C02E -107.1(10) . . . . ? C01Y C03A C03W C03J -0.6(14) . . . . ? C01Y C03A C043 C04D 120.8(9) . . . . ? C01Z C01E C021 N1 -179.3(7) . . . . ? C01Z C01E C021 C03K 3.3(15) . . . . ? C01Z C02A C02U C01I 1.2(12) . . . . ? C020 N00Q C01H C02I -57.5(9) . . . . ? C020 C023 C02F C3 173.9(8) . . . . ? C020 C023 C02F C04I -2.4(14) . . . . ? C021 N1 N012 N013 -0.4(8) . . . . ? C021 C01E C01Z C02A -177.4(7) . . . . ? C022 O00D C02M C036 -96.0(8) . . . . ? C022 O00D C02M C03T 86.0(9) . . . . ? C023 N5 N00N N00Q -0.7(7) . . . . ? C023 C02F C04I C03I 179.1(7) . . . . ? C024 C01U C02Z C02Q 125.1(9) . . . . ? C024 C01U C02Z C03P -46.4(11) . . . . ? C024 C03G C04A C034 -172.0(8) . . . . ? C024 C03G C04A C03O 3.9(13) . . . . ? C024 C03N C041 C03O 1.2(17) . . . . ? C024 C03N C041 C05W 177.8(11) . . . . ? C025 C01T C01V C01K 2.0(12) . . . . ? C025 C01T C01V C034 -177.1(8) . . . . ? C025 C02C C02G C01K -0.8(11) . . . . ? C025 C02C C02G C02W 176.1(7) . . . . ? C026 N7 C01F N8 0.4(9) . . . . ? C026 N7 C01F C01F 179.0(6) . . . 2_776 ? C029 O00K C03G C024 -73.6(10) . . . . ? C029 O00K C03G C04A 111.2(8) . . . . ? C02B C4 C031 C02P -178.9(6) . . . . ? C02B C4 C031 C04M -1.1(10) . . . . ? C02B C039 C04Q C04M -4.0(13) . . . . ? C02C C025 C037 C03Y 175.8(8) . . . . ? C02C C025 C037 C04H 54.5(12) . . . . ? C02C C025 C037 C056 -65.0(10) . . . . ? C02C C02G C02W C036 -60.9(8) . . . . ? C02D N013 C03K C021 -172.3(8) . . . . ? C02E C01L C02O C01M 173.2(7) . . . . ? C02E C01L C02O C038 -0.8(11) . . . . ? C02E C01S C02N C038 0.4(14) . . . . ? C02E C01S C02N C04K -176.0(8) . . . . ? C02F C3 C01Q C040 -1.2(11) . . . . ? C02G C01K C01V C01T -7.8(11) . . . . ? C02G C01K C01V C034 171.3(7) . . . . ? C02G C02W C036 C02M -79.6(8) . . . . ? C02G C02W C036 C03F 93.5(9) . . . . ? C02I O00F C01L C02E 88.3(8) . . . . ? C02I O00F C01L C02O -95.5(8) . . . . ? C02K O00A C02S C03V 70.9(8) . . . . ? C02K O00A C02S C04D -112.6(8) . . . . ? C02L O007 C016 C01C 96.0(8) . . . . ? C02L O007 C016 C01X -86.9(8) . . . . ? C02M O00D C022 C03H -161.0(6) . . . . ? C02M C036 C03F C03U -0.4(13) . . . . ? C02M C03T C04B C01W 73.0(10) . . . . ? C02M C03T C04U C03U 1.0(15) . . . . ? C02N C01S C02E C01L 1.1(13) . . . . ? C02N C01S C02E C03Q 173.3(9) . . . . ? C02O C01L C02E C01S -0.8(12) . . . . ? C02O C01L C02E C03Q -173.2(8) . . . . ? C02P N6 N017 N03B -0.6(8) . . . . ? C02P C031 C04M C04Q 177.6(8) . . . . ? C02Q O00R C61A C2AA 64(3) . . . . ? C02Q O00R C15 C14 91.8(14) . . . . ? C02Q C01W C03L C02Y -2.1(14) . . . . ? C02Q C01W C04B C03T -121.8(9) . . . . ? C02Q C02Z C03P C02Y -0.6(14) . . . . ? C02R C01P C01X C016 1.8(12) . . . . ? C02R C01P C01X C03D -170.8(7) . . . . ? C02S O00A C02K C04G 79.1(9) . . . . ? C02T C01C C01M C02O -52.9(9) . . . . ? C02T C02R C048 C04L -131.4(9) . . . . ? C02T C02R C048 C04P 111.3(9) . . . . ? C02T C02R C048 C05D -12.8(12) . . . . ? C02W C036 C03F C03U -173.8(9) . . . . ? C02X N011 C03H C022 -92.9(9) . . . . ? C02Z C01U C024 C03G -71.0(11) . . . . ? C02Z C01U C024 C03N 96.1(11) . . . . ? C031 C4 C02B C039 -0.4(10) . . . . ? C031 C02P C04T N03B -174.4(8) . . . . ? C031 C04M C04Q C039 2.5(13) . . . . ? C033 C035 C03Q C02E 65.4(11) . . . . ? C033 C03J C03W C03A -5.6(15) . . . . ? C033 C03J C04Y C055 -171.2(10) . . . . ? C033 C03J C04Y C05G -50.4(14) . . . . ? C033 C03J C04Y C05H 69.0(12) . . . . ? C035 C01Y C03A C03W 6.6(13) . . . . ? C035 C01Y C03A C043 -174.3(8) . . . . ? C035 C033 C03J C03W 5.9(15) . . . . ? C035 C033 C03J C04Y -171.6(9) . . . . ? C036 C02M C03T C04B -168.0(8) . . . . ? C036 C02M C03T C04U 3.7(13) . . . . ? C036 C03F C03U C04U 4.9(15) . . . . ? C036 C03F C03U C04V -179.0(9) . . . . ? C037 C025 C02C C02G 173.4(7) . . . . ? C038 C02N C04K C0AA 153.7(13) . . . . ? C038 C02N C04K C7 -1.7(14) . . . . ? C038 C02N C04K C26B -77.7(15) . . . . ? C038 C02N C04K C1J 24.6(15) . . . . ? C038 C02N C04K C26A -115.6(12) . . . . ? C038 C02N C04K C1K 127.4(12) . . . . ? C03A C01Y C035 C033 -6.3(13) . . . . ? C03A C01Y C035 C03Q 166.3(8) . . . . ? C03A C043 C04D C02S -84.9(9) . . . . ? C03A C043 C04D C03R 90.4(10) . . . . ? C03E C01J C01R N2 178.4(6) . . . . ? C03E C01J C01R C02X 3.0(14) . . . . ? C03F C03U C04U C03T -5.1(15) . . . . ? C03F C03U C04V C05I -57.0(15) . . . . ? C03F C03U C04V C05L 173.8(10) . . . . ? C03F C03U C04V C05R 54.8(12) . . . . ? C03G O00K C029 C02D -97.3(8) . . . . ? C03G C024 C03N C041 3.0(15) . . . . ? C03H N011 C02X C01R -177.3(6) . . . . ? C03J C033 C035 C01Y -0.1(14) . . . . ? C03J C033 C035 C03Q -173.0(9) . . . . ? C03K N013 C02D C029 -68.8(11) . . . . ? C03L C01W C02Q O00R 178.6(7) . . . . ? C03L C01W C02Q C02Z -3.3(12) . . . . ? C03L C01W C04B C03T 50.0(11) . . . . ? C03L C02Y C03P C02Z -4.5(17) . . . . ? C03L C02Y C04N C04F 121.1(12) . . . . ? C03L C02Y C04N C04O 0.7(16) . . . . ? C03L C02Y C04N C05Y -120.8(12) . . . . ? C03M C046 C4AA C5 104(2) . . . . ? C03M C046 C4AA C24B -133.3(16) . . . . ? C03M C046 C4AA C25B -15(2) . . . . ? C03M C046 C1H C25A -3.8(15) . . . . ? C03M C046 C1H C1I 115.8(13) . . . . ? C03M C046 C1H C24A -122.9(13) . . . . ? C03N C024 C03G O00K 179.3(8) . . . . ? C03N C024 C03G C04A -5.7(14) . . . . ? C03N C041 C05W C31B 13.7(17) . . . . ? C03N C041 C05W C47B 163.3(16) . . . . ? C03N C041 C05W C9 -122.1(11) . . . . ? C03N C041 C05W C1D -62.5(18) . . . . ? C03N C041 C05W C47A 127.2(16) . . . . ? C03N C041 C05W C31A 48.6(17) . . . . ? C03O C041 C05W C31B -169.7(10) . . . . ? C03O C041 C05W C47B -20(2) . . . . ? C03O C041 C05W C9 54.5(15) . . . . ? C03O C041 C05W C1D 114.2(17) . . . . ? C03O C041 C05W C47A -56.2(18) . . . . ? C03O C041 C05W C31A -134.8(15) . . . . ? C03P C02Y C03L C01W 5.9(18) . . . . ? C03P C02Y C04N C04F -69.2(13) . . . . ? C03P C02Y C04N C04O 170.4(11) . . . . ? C03P C02Y C04N C05Y 48.9(15) . . . . ? C03R C046 C4AA C5 -56(2) . . . . ? C03R C046 C4AA C24B 66.6(16) . . . . ? C03R C046 C4AA C25B -175.1(14) . . . . ? C03R C046 C1H C25A 177.0(11) . . . . ? C03R C046 C1H C1I -63.4(15) . . . . ? C03R C046 C1H C24A 57.9(17) . . . . ? C03S C2 C01J C01R 179.1(6) . . . . ? C03S C2 C01J C03E 0.9(10) . . . . ? C03S C042 C049 C03E -1.3(11) . . . . ? C03T C02M C036 C02W 169.3(8) . . . . ? C03T C02M C036 C03F -4.0(12) . . . . ? C03V C02S C04D C03R -6.3(12) . . . . ? C03V C02S C04D C043 169.4(8) . . . . ? C03V C03M C046 C03R -0.8(13) . . . . ? C03V C03M C046 C4AA -159.3(13) . . . . ? C03V C03M C046 C1H -180.0(9) . . . . ? C03W C03A C043 C04D -60.1(10) . . . . ? C03W C03J C04Y C055 11.3(15) . . . . ? C03W C03J C04Y C05G 132.1(11) . . . . ? C03W C03J C04Y C05H -108.5(12) . . . . ? C0 O00P C01Y C035 -85.6(16) . . . . ? C0 O00P C01Y C03A 95.0(16) . . . . ? C040 C03I C04I C02F -2.4(11) . . . . ? C041 C03O C04A C034 176.4(10) . . . . ? C041 C03O C04A C03G 0.5(15) . . . . ? C043 C03A C03W C03J -179.7(9) . . . . ? C046 C03M C03V C02S -3.1(12) . . . . ? C046 C03M C03V C03D 167.2(8) . . . . ? C046 C03R C04D C02S 2.1(14) . . . . ? C046 C03R C04D C043 -173.5(9) . . . . ? C048 C02R C02T C01C -173.4(8) . . . . ? C04A C03O C041 C03N -3.1(17) . . . . ? C04A C03O C041 C05W -179.8(10) . . . . ? C04B C01W C02Q O00R -9.2(12) . . . . ? C04B C01W C02Q C02Z 168.9(8) . . . . ? C04B C01W C03L C02Y -174.5(10) . . . . ? C04B C03T C04U C03U 172.4(9) . . . . ? C04D C02S C03V C03D -163.2(7) . . . . ? C04D C02S C03V C03M 6.8(12) . . . . ? C04D C03R C046 C03M 1.2(15) . . . . ? C04D C03R C046 C4AA 164.6(12) . . . . ? C04D C03R C046 C1H -179.6(10) . . . . ? C04G N03B C04T C02P 175.1(9) . . . . ? C04I C03I C040 C01Q 0.0(11) . . . . ? C04K C02N C038 C02O 174.4(8) . . . . ? C04N C02Y C03L C01W 175.5(9) . . . . ? C04N C02Y C03P C02Z -174.3(9) . . . . ? C04T C02P C031 C4 174.1(9) . . . . ? C04T C02P C031 C04M -3.6(14) . . . . ? C04T N03B C04G C02K 158.9(9) . . . . ? C04U C03T C04B C01W -98.3(11) . . . . ? C04U C03U C04V C05I 119.0(12) . . . . ? C04U C03U C04V C05L -10.2(15) . . . . ? C04U C03U C04V C05R -129.2(11) . . . . ? C04V C03U C04U C03T 178.7(10) . . . . ? C04Y C03J C03W C03A 171.9(9) . . . . ? C5AA O00W C01K C01V -96(2) . . . . ? C5AA O00W C01K C02G 84(2) . . . . ? C05Q C12 C1L O00P 176.8(13) . . . . ? C1E O00W C01K C01V -101(2) . . . . ? C1E O00W C01K C02G 79(2) . . . . ? C1L O00P C01Y C035 -98.4(12) . . . . ? C1L O00P C01Y C03A 82.2(13) . . . . ? C61A O00R C02Q C01W -91.8(14) . . . . ? C61A O00R C02Q C02Z 90.0(15) . . . . ? C16 C14 C15 O00R -134(2) . . . . ? C15 O00R C02Q C01W -116.2(8) . . . . ? C15 O00R C02Q C02Z 65.6(10) . . . . ? 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 -0.701 -0.330 -0.293 3844.2 1043.6 ? 2 0.103 0.452 0.833 22.0 0.0 ? 3 -0.103 0.548 0.167 22.0 0.0 ? 4 0.111 0.616 0.931 9.2 0.0 ? 5 0.500 0.500 0.000 162.8 60.1 ? 6 0.889 0.384 0.069 9.2 0.0 ?