#------------------------------------------------------------------------------ #$Date: 2021-04-28 04:53:10 +0300 (Wed, 28 Apr 2021) $ #$Revision: 264609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707216.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_7707216 loop_ _publ_author_name 'Tatarin, Sergei V.' 'Kalle, Paulina' 'Taydakov, Ilya V.' 'Varaksina, Evgenia' 'Korshunov, Vladislav M.' 'Bezzubov, Stanislav' _publ_section_title ; Sterically hindered phenanthroimidazole ligands drive structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00820J _journal_year 2021 _chemical_formula_moiety '0.5(C126 H84 Ir2 N8 O8 S), 2.5(C2 H3 N)' _chemical_formula_sum 'C68 H49.5 Ir N6.5 O4 S0.5' _chemical_formula_weight 1229.87 _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 2021-03-10 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2021-03-10 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 89.263(2) _cell_angle_beta 69.208(2) _cell_angle_gamma 68.446(2) _cell_formula_units_Z 4 _cell_length_a 15.9214(10) _cell_length_b 19.4903(12) _cell_length_c 20.8240(13) _cell_measurement_reflns_used 9881 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.27 _cell_measurement_theta_min 2.22 _cell_volume 5567.1(6) _computing_cell_refinement 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_collection 'APEX3 v.2017.3_0 (Bruker AXS, 2017)' _computing_data_reduction 'SAINT v8.38A (Bruker AXS, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker PHOTON III CMOS' _diffrn_detector_area_resol_mean 10.4 _diffrn_detector_type 'CMOS sensor' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator 'focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0841 _diffrn_reflns_av_unetI/netI 0.0724 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 89775 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 2.074 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'Incoatec I\mS microsource' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.474 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4960 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1215 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.6651. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.467 _exptl_crystal_description block _exptl_crystal_F_000 2480 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 2.103 _refine_diff_density_min -1.803 _refine_diff_density_rms 0.141 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1406 _refine_ls_number_reflns 21855 _refine_ls_number_restraints 22 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0424 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+21.4798P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1041 _refine_ls_wR_factor_ref 0.1141 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17339 _reflns_number_total 21855 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00820j2.cif _cod_data_source_block st38h_1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_formula_sum 'C68 H49.50 Ir N6.50 O4 S0.50' _cod_database_code 7707216 _shelx_shelxl_version_number 2018/3 _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 0.808 _shelx_estimated_absorpt_t_min 0.723 _computing.bruker_data_scaling 'SADABS V2012/1 (Bruker AXS Inc.)' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C9-C1 1.5 with sigma of 0.02 N8-C9 1.15 with sigma of 0.02 N00F-C0 \\sim N00F-C6 with sigma of 0.01 C17-C02R \\sim C1B-C02R with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(N8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(C0) = Uanis(C2) = Uanis(C15) = Uanis(C3) = Uanis(C4) = Uanis(C28) = Uanis(C5) = Uanis(C13) = Uanis(C14) = Uanis(C11) = Uanis(C6) = Uanis(C12) Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C1A) = Uanis(C1B) = Uanis(C1C) = Uanis(C1D) = Uanis(C1E) = Uanis(C1F) Uanis(C1G) = Uanis(C1I) = Uanis(C1K) = Uanis(C1L) = Uanis(C1J) = Uanis(C1H) Uanis(N8) = Uanis(C9) = Uanis(C1) 4. Others Fixed Sof: C16(0.5) C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1C(0.5) H1C(0.5) C1B(0.5) C0(0.5) C2(0.5) H2(0.5) C15(0.5) H15(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C28(0.5) H28(0.5) C22(0.66667) C24(0.66667) H24(0.66667) C26(0.66667) H26(0.66667) C27(0.66667) H27(0.66667) C25(0.66667) H25(0.66667) C23(0.66667) H23(0.66667) C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C5(0.5) H5(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C11(0.5) H11(0.5) C6(0.5) C12(0.5) H12(0.5) C21(0.5) H21(0.5) N5(0.5) C7(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C1A(0.5) C1G(0.33333) C1I(0.33333) H1I(0.33333) C1K(0.33333) H1K(0.33333) C1L(0.33333) H1L(0.33333) C1J(0.33333) H1J(0.33333) C1H(0.33333) H1H(0.33333) C1(0.5) H1A(0.5) H1B(0.5) H1G(0.5) C9(0.5) N8(0.5) 5.a Aromatic/amide H refined with riding coordinates: C00Q(H00Q), C00Z(H00Z), C012(H012), C013(H013), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01F(H01F), C01H(H01H), C01I(H01I), C01L(H01L), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C024(H024), C025(H025), C1D(H1D), C1E(H1E), C1F(H1F), C1C(H1C), C028(H028), C029(H029), C02A(H02D), C02B(H02E), C02D(H02F), C02H(H02H), C02I(H02I), C2(H2), C15(H15), C3(H3), C4(H4), C28(H28), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C24(H24), C26(H26), C27(H27), C25(H25), C23(H23), C02S(H02S), C02T(H02T), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032), C035(H035), C036(H036), C038(H038), C039(H039), C03D(H03D), C03F(H03F), C03G(H03G), C03H(H03H), C03J(H03J), C03K(H03K), C03L(H03L), C03N(H03N), C03O(H03O), C03P(H03P), C18(H18), C03U(H03U), C03X(H03X), C19(H19), C20(H20), C5(H5), C13(H13), C14(H14), C11(H11), C12(H12), C21(H21), C1I(H1I), C1K(H1K), C1L(H1L), C1J(H1J), C1H(H1H) 5.b Fitted hexagon refined as free rotating group: C16(C1D,C1E,C1F,C1C,C1B), C0(C2,C15,C3,C4,C28), C22(C24,C26,C27,C25,C23), C5(C13,C14,C11,C6,C12), C1G(C1I,C1K,C1L,C1J,C1H) 5.c Idealised Me refined as rotating group: C023(H02A,H02B,H02C), C03I(H03A,H03B,H03C), C03M(H03Q,H03R,H03S), C03R(H03E, H03I,H03M), C03W(H03T,H03V,H03W), C047(H04A,H04B,H04C), C049(H04G,H04H,H04I), C04A(H04D,H04E,H04F), C10(H10A,H10B,H10C), C1(H1A,H1B,H1G) ; _shelx_res_file ; TITL st38h_1_a.res in P-1 st38h_1.res created by SHELXL-2018/3 at 12:34:03 on 10-Mar-2021 REM Old TITL ST38H_1 in P-1 REM SHELXT solution in P-1 REM R1 0.107, Rweak 0.005, Alpha 0.078, Orientation as input REM Formula found by SHELXT: C134 N15 O9 Ir2 CELL 0.71073 15.9214 19.4903 20.824 89.263 69.208 68.446 ZERR 4 0.001 0.0012 0.0013 0.002 0.002 0.002 LATT 1 SFAC C H Ir N O S UNIT 272 198 4 26 16 2 EADP C0 C2 C15 C3 C4 C28 C5 C13 C14 C11 C6 C12 SADI 0.01 N00F C0 N00F C6 EADP C16 C17 C18 C19 C20 C21 C1A C1B C1C C1D C1E C1F EADP C1G C1I C1K C1L C1J C1H EADP N8 C9 C1 ISOR 0.02 0.04 N8 C9 C1 DFIX 1.5 C9 C1 DFIX 1.15 N8 C9 SADI C17 C02R C1B C02R L.S. 20 PLAN 5 SIZE 0.14 0.11 0.09 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT -2 52 OMIT 0 -1 1 OMIT 1 0 0 OMIT 1 0 1 OMIT 1 1 1 OMIT 1 1 0 OMIT 0 1 1 OMIT 1 2 0 OMIT 0 0 3 OMIT 0 -1 3 OMIT 1 2 2 OMIT 1 -1 2 REM REM REM WGHT 0.037800 21.479799 FVAR 0.05321 IR01 3 0.924396 0.308170 0.084682 11.00000 0.00915 0.01230 = 0.01385 -0.00223 -0.00198 0.00004 IR02 3 0.499973 0.709283 0.411561 11.00000 0.01539 0.01488 = 0.01749 -0.00228 -0.00482 -0.00382 S003 6 0.896297 0.067685 0.058321 11.00000 0.03327 0.02066 = 0.03483 -0.00780 -0.00871 -0.00451 O004 5 0.811132 0.351747 0.184920 11.00000 0.01419 0.01292 = 0.02225 -0.00120 -0.00515 -0.00116 O005 5 0.586212 0.605295 0.327984 11.00000 0.01693 0.01762 = 0.01527 -0.00048 -0.00351 -0.00356 O006 5 0.521892 0.595869 0.438684 11.00000 0.01749 0.01980 = 0.01590 -0.00206 -0.00524 -0.00394 O007 5 1.059209 0.282088 -0.192869 11.00000 0.02234 0.02754 = 0.01625 0.00237 -0.00926 -0.00424 O008 5 1.140180 0.450141 0.118268 11.00000 0.01531 0.02991 = 0.02541 -0.00160 -0.00749 -0.00848 O009 5 0.887556 0.211934 0.089535 11.00000 0.01143 0.01688 = 0.01804 -0.00390 -0.00372 -0.00027 N00A 4 0.815481 0.389084 0.060000 11.00000 0.01256 0.01383 = 0.01769 -0.00315 -0.00245 -0.00136 N00B 4 1.188327 0.145391 0.067715 11.00000 0.01179 0.01407 = 0.01027 -0.00161 -0.00132 0.00088 N00C 4 0.397271 0.722605 0.369655 11.00000 0.01571 0.01533 = 0.02116 0.00142 -0.00531 -0.00426 N00D 4 1.041009 0.237814 0.106204 11.00000 0.01169 0.01441 = 0.01589 -0.00360 0.00335 -0.00867 N00E 4 0.729038 0.511153 0.075961 11.00000 0.01005 0.01484 = 0.01863 0.00016 -0.00409 -0.00196 N00F 4 0.605948 0.741157 0.557636 11.00000 0.02490 0.03531 = 0.01845 -0.00658 -0.00576 -0.01597 C00G 1 0.668091 0.476563 0.070232 11.00000 0.01388 0.01781 = 0.01494 -0.00047 -0.00546 -0.00577 N00H 4 0.339587 0.767969 0.289144 11.00000 0.02411 0.02148 = 0.03217 0.00543 -0.01382 -0.00820 C00I 1 0.524296 0.455502 0.079121 11.00000 0.01547 0.01913 = 0.02830 0.00186 -0.00901 -0.00354 C00J 1 1.159897 0.160767 0.139035 11.00000 0.01297 0.01211 = 0.01456 -0.00545 -0.00115 0.00012 O00K 5 0.146345 0.905022 0.589433 11.00000 0.02124 0.05296 = 0.04459 -0.01568 -0.00420 -0.00111 C00L 1 0.683888 0.347831 0.049773 11.00000 0.02010 0.01974 = 0.02146 0.00329 -0.01133 -0.00797 C00M 1 0.814603 0.457074 0.070427 11.00000 0.01097 0.01571 = 0.01441 -0.00221 -0.00319 -0.00100 N00N 4 0.593433 0.709687 0.459887 11.00000 0.01808 0.02020 = 0.01047 -0.00300 0.00003 -0.00550 C00O 1 1.079110 0.253059 -0.137177 11.00000 0.01902 0.01956 = 0.01742 0.00146 -0.00848 -0.00968 C00P 1 0.567733 0.507715 0.079333 11.00000 0.01397 0.01575 = 0.02329 0.00163 -0.00673 -0.00206 C00Q 1 0.658438 0.442669 0.298067 11.00000 0.01275 0.01531 = 0.01322 0.00074 -0.00378 -0.00463 AFIX 43 H00Q 2 0.691926 0.465338 0.262938 11.00000 -1.20000 AFIX 0 C00R 1 0.897489 0.464210 0.079932 11.00000 0.01051 0.01836 = 0.01106 -0.00272 -0.00178 -0.00420 O00S 5 0.631487 0.927785 0.311473 11.00000 0.04467 0.04170 = 0.06126 0.01112 -0.02487 -0.02814 C00T 1 1.108402 0.206240 -0.017354 11.00000 0.00997 0.01691 = 0.01523 0.00039 -0.00130 -0.00166 C00U 1 1.115242 0.192824 0.049605 11.00000 0.01229 0.01733 = 0.01439 0.00008 -0.00623 -0.00262 C00V 1 1.019623 0.266580 -0.010141 11.00000 0.02097 0.01322 = 0.02748 0.00502 -0.01409 -0.00957 C00W 1 0.702672 0.589625 0.094860 11.00000 0.01159 0.01559 = 0.02367 -0.00024 -0.00582 -0.00109 C00X 1 0.583158 0.375383 0.064910 11.00000 0.01724 0.01835 = 0.02364 -0.00236 -0.00818 -0.00417 C00Y 1 1.070596 0.219253 0.162017 11.00000 0.01217 0.01603 = 0.01368 -0.00018 -0.00619 -0.00097 C00Z 1 0.369677 0.559819 0.101332 11.00000 0.01643 0.02936 = 0.04504 0.00170 -0.01335 -0.00566 AFIX 43 H00Z 2 0.302096 0.577651 0.109708 11.00000 -1.20000 AFIX 0 C010 1 0.723846 0.400959 0.059231 11.00000 0.01096 0.02130 = 0.01558 0.00283 -0.00521 -0.00376 C011 1 0.697826 0.690475 0.514875 11.00000 0.01565 0.03941 = 0.02039 -0.00383 -0.00318 -0.01244 C012 1 0.741962 0.271968 0.026122 11.00000 0.01936 0.02068 = 0.02560 -0.00049 -0.01189 -0.00247 AFIX 43 H012 2 0.810695 0.254643 0.012475 11.00000 -1.20000 AFIX 0 C013 1 0.424339 0.484477 0.090340 11.00000 0.01974 0.02452 = 0.03586 0.00285 -0.00857 -0.00957 AFIX 43 H013 2 0.393649 0.450889 0.090317 11.00000 -1.20000 AFIX 0 C014 1 1.275552 0.087674 0.019292 11.00000 0.01657 0.01506 = 0.00858 -0.00327 -0.00127 0.00258 C015 1 1.061549 0.213857 0.281191 11.00000 0.01829 0.02479 = 0.01740 -0.00475 -0.00376 -0.00433 C016 1 0.588433 0.485060 0.360212 11.00000 0.01366 0.01578 = 0.01358 -0.00271 -0.00468 -0.00266 C017 1 0.414564 0.610263 0.100079 11.00000 0.02027 0.02002 = 0.04529 0.00123 -0.01445 -0.00367 AFIX 43 H017 2 0.377504 0.662326 0.106797 11.00000 -1.20000 AFIX 0 C018 1 0.234749 0.692426 0.297925 11.00000 0.02035 0.02305 = 0.02680 -0.00072 -0.00883 -0.00417 C019 1 1.045876 0.393122 0.096975 11.00000 0.01113 0.01577 = 0.01646 -0.00072 -0.00168 -0.00367 AFIX 43 H019 2 1.092786 0.347383 0.100244 11.00000 -1.20000 AFIX 0 C01A 1 0.915747 0.527996 0.082504 11.00000 0.01441 0.01422 = 0.01807 0.00374 -0.00290 -0.00362 AFIX 43 H01A 2 0.872282 0.573756 0.076009 11.00000 -1.20000 AFIX 0 C01B 1 0.511030 0.584514 0.089250 11.00000 0.02297 0.01836 = 0.03719 0.00438 -0.01747 -0.00646 AFIX 43 H01B 2 0.540660 0.619041 0.088367 11.00000 -1.20000 AFIX 0 C01C 1 1.153382 0.148625 0.256545 11.00000 0.02005 0.02151 = 0.01763 -0.00134 -0.00519 -0.00438 C01D 1 0.405869 0.781518 0.494838 11.00000 0.03043 0.01900 = 0.02897 0.00704 -0.01382 -0.01485 C01E 1 1.059756 0.458192 0.102873 11.00000 0.00996 0.02723 = 0.01623 -0.00076 -0.00194 -0.00426 C01F 1 0.714010 0.634104 0.043162 11.00000 0.01798 0.02037 = 0.02368 0.00444 -0.00736 -0.00418 AFIX 43 H01F 2 0.733960 0.615107 -0.003959 11.00000 -1.20000 AFIX 0 C01G 1 0.820852 0.125879 0.134370 11.00000 0.02450 0.01195 = 0.02416 -0.00469 -0.01124 -0.00245 C01H 1 0.194618 0.720605 0.247706 11.00000 0.03055 0.02976 = 0.03752 0.00412 -0.01915 -0.01017 AFIX 43 H01H 2 0.209915 0.758809 0.223604 11.00000 -1.20000 AFIX 0 C01I 1 0.671533 0.615692 0.164467 11.00000 0.01621 0.02138 = 0.02028 0.00106 -0.00353 -0.00503 AFIX 43 H01I 2 0.662676 0.583982 0.199105 11.00000 -1.20000 AFIX 0 C01J 1 0.545252 0.752025 0.522570 11.00000 0.02771 0.02432 = 0.02000 -0.00029 -0.00790 -0.01526 C01K 1 0.333338 0.690501 0.367652 11.00000 0.01468 0.01962 = 0.02170 -0.00372 -0.00891 -0.00357 C01L 1 0.943196 0.321556 0.256962 11.00000 0.01840 0.02135 = 0.01635 -0.00702 -0.00385 0.00105 AFIX 43 H01L 2 0.920821 0.349800 0.224552 11.00000 -1.20000 AFIX 0 C01M 1 0.963134 0.393330 0.086160 11.00000 0.01112 0.02978 = 0.00512 0.00239 0.00194 -0.00439 C01N 1 0.298658 0.716816 0.316487 11.00000 0.01928 0.02097 = 0.02697 0.00252 -0.00956 -0.00533 C01O 1 0.537954 0.452212 0.411547 11.00000 0.01775 0.02081 = 0.01508 -0.00576 -0.00060 -0.00536 AFIX 43 H01O 2 0.488605 0.481693 0.453416 11.00000 -1.20000 AFIX 0 C01P 1 0.567203 0.834728 0.360702 11.00000 0.02437 0.01848 = 0.02960 0.00013 -0.00948 -0.00801 AFIX 43 H01P 2 0.601866 0.824808 0.390907 11.00000 -1.20000 AFIX 0 C01Q 1 0.211043 0.634911 0.334385 11.00000 0.02257 0.02700 = 0.02499 0.00162 -0.00901 -0.00875 C01R 1 0.996945 0.525772 0.094481 11.00000 0.01646 0.02011 = 0.01790 -0.00327 -0.00217 -0.00925 AFIX 43 H01R 2 1.009191 0.569654 0.096873 11.00000 -1.20000 AFIX 0 C01S 1 1.163960 0.193079 -0.142827 11.00000 0.01261 0.01639 = 0.01115 -0.00450 0.00253 -0.00493 AFIX 43 H01S 2 1.211569 0.168594 -0.187130 11.00000 -1.20000 AFIX 0 C01T 1 0.245988 0.607425 0.389479 11.00000 0.02074 0.02461 = 0.02317 0.00139 -0.00627 -0.00836 C01U 1 0.134083 0.693616 0.233353 11.00000 0.03368 0.04120 = 0.03409 0.00101 -0.02153 -0.01082 AFIX 43 H01U 2 0.107842 0.712859 0.199411 11.00000 -1.20000 AFIX 0 C01V 1 0.305595 0.817077 0.510921 11.00000 0.01579 0.02503 = 0.02972 -0.00675 -0.00182 -0.00344 AFIX 43 H01V 2 0.278531 0.806594 0.480138 11.00000 -1.20000 AFIX 0 C01W 1 1.271096 0.022836 -0.001273 11.00000 0.01909 0.02092 = 0.01701 0.00056 -0.00654 -0.00397 AFIX 43 H01W 2 1.212053 0.015020 0.017497 11.00000 -1.20000 AFIX 0 C01X 1 1.442828 0.045463 -0.054010 11.00000 0.01459 0.02567 = 0.02409 -0.00003 -0.00340 -0.00073 AFIX 43 H01X 2 1.502259 0.052813 -0.071815 11.00000 -1.20000 AFIX 0 C01Y 1 0.508867 0.795128 0.361049 11.00000 0.01910 0.01688 = 0.02370 -0.00853 -0.00563 -0.00339 C01Z 1 1.206911 0.123773 0.184464 11.00000 0.01280 0.01934 = 0.01506 0.00081 -0.00554 -0.00007 C020 1 0.398410 0.769805 0.322686 11.00000 0.02177 0.01767 = 0.02505 -0.00254 -0.00761 -0.00549 C021 1 0.679786 0.365634 0.287179 11.00000 0.01063 0.01374 = 0.01475 -0.00421 -0.00422 0.00230 C022 1 1.023020 0.252337 0.233374 11.00000 0.01402 0.02019 = 0.01591 -0.00234 -0.00258 -0.00339 C023 1 1.160802 0.513893 0.123019 11.00000 0.02074 0.03051 = 0.03786 -0.00140 -0.01039 -0.01239 AFIX 137 H02A 2 1.183322 0.528538 0.076774 11.00000 -1.50000 H02B 2 1.211750 0.502741 0.142109 11.00000 -1.50000 H02C 2 1.101670 0.554718 0.153477 11.00000 -1.50000 AFIX 0 C024 1 1.178272 0.169383 -0.082857 11.00000 0.01570 0.01363 = 0.01223 -0.00288 -0.00524 0.00000 AFIX 43 H024 2 1.235583 0.128062 -0.086195 11.00000 -1.20000 AFIX 0 C025 1 0.541386 0.323012 0.063205 11.00000 0.02296 0.02389 = 0.02981 0.00308 -0.01411 -0.01042 AFIX 43 H025 2 0.472937 0.339742 0.075501 11.00000 -1.20000 AFIX 0 C026 1 0.301196 0.639010 0.410256 11.00000 0.01025 0.01961 = 0.02281 -0.00242 -0.00244 -0.00199 PART 1 AFIX 66 C16 1 0.786506 0.663720 0.525119 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 C1D 1 0.793209 0.687484 0.585104 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H1D 2 0.736201 0.719485 0.621897 10.50000 -1.20000 AFIX 65 C1E 1 0.883323 0.664428 0.591254 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H1E 2 0.887904 0.680670 0.632251 10.50000 -1.20000 AFIX 65 C1F 1 0.966735 0.617606 0.537419 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H1F 2 1.028324 0.601848 0.541623 10.50000 -1.20000 AFIX 65 C1C 1 0.960033 0.593841 0.477434 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H1C 2 1.017042 0.561841 0.440640 10.50000 -1.20000 AFIX 65 C1B 1 0.869919 0.616897 0.471283 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 0 PART 0 C028 1 1.007774 0.287654 -0.072182 11.00000 0.00934 0.01699 = 0.01364 -0.00185 -0.00086 -0.00060 AFIX 43 H028 2 0.949084 0.326859 -0.069762 11.00000 -1.20000 AFIX 0 C029 1 0.111126 0.637623 0.268904 11.00000 0.03275 0.04656 = 0.03481 0.00148 -0.01832 -0.02249 AFIX 43 H029 2 0.068044 0.619781 0.259482 11.00000 -1.20000 AFIX 0 C02A 1 0.464485 0.867874 0.272292 11.00000 0.02445 0.01924 = 0.04194 0.00569 -0.01925 -0.00541 AFIX 43 H02D 2 0.428831 0.879627 0.242733 11.00000 -1.20000 AFIX 0 C02B 1 1.298960 0.065091 0.162892 11.00000 0.02075 0.02219 = 0.01836 -0.00123 -0.00744 -0.00141 AFIX 43 H02E 2 1.335547 0.048927 0.114744 11.00000 -1.20000 AFIX 0 C02C 1 0.441867 0.796642 0.543969 11.00000 0.02194 0.01837 = 0.01749 -0.00597 0.00011 -0.00636 C02D 1 1.360680 0.100410 -0.006442 11.00000 0.01691 0.02066 = 0.01656 0.00133 -0.00648 -0.00162 AFIX 43 H02F 2 1.362715 0.145573 0.008112 11.00000 -1.20000 AFIX 0 N02E 4 0.317594 0.426580 0.254274 11.00000 0.07476 0.05952 = 0.06407 0.00500 -0.03004 -0.03263 C02F 1 0.754890 0.320480 0.220052 11.00000 0.01602 0.01448 = 0.01441 -0.00018 -0.00518 -0.00198 C02G 1 0.823370 0.201006 0.141294 11.00000 0.01593 0.01342 = 0.02081 -0.00071 -0.00556 -0.00293 C02H 1 0.380496 0.849125 0.603378 11.00000 0.03107 0.02201 = 0.02831 -0.00755 -0.00131 -0.01092 AFIX 43 H02H 2 0.406762 0.860500 0.634326 11.00000 -1.20000 AFIX 0 C02I 1 0.598132 0.248529 0.044092 11.00000 0.02651 0.02683 = 0.03780 0.00691 -0.01669 -0.01567 AFIX 43 H02I 2 0.568276 0.214075 0.045404 11.00000 -1.20000 AFIX 66 PART 2 C0 1 0.571622 0.772542 0.629663 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 C2 1 0.564683 0.841326 0.653843 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H2 2 0.583164 0.873336 0.621944 10.50000 -1.20000 AFIX 65 C15 1 0.530705 0.863276 0.724695 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H15 2 0.525963 0.910287 0.741220 10.50000 -1.20000 AFIX 65 C3 1 0.503666 0.816441 0.771368 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H3 2 0.480443 0.831443 0.819792 10.50000 -1.20000 AFIX 65 C4 1 0.510604 0.747656 0.747189 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H4 2 0.492124 0.715647 0.779089 10.50000 -1.20000 AFIX 65 C28 1 0.544582 0.725706 0.676337 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H28 2 0.549324 0.678694 0.659812 10.50000 -1.20000 AFIX 0 PART 0 C02K 1 0.574614 0.888103 0.316705 11.00000 0.02690 0.01853 = 0.03716 0.00014 -0.01074 -0.01008 C02L 1 0.249395 0.529975 0.482210 11.00000 0.02007 0.03057 = 0.03335 0.00523 -0.00645 -0.00822 AFIX 43 H02L 2 0.236276 0.490220 0.504640 11.00000 -1.20000 AFIX 0 C02M 1 1.336904 0.030877 0.209392 11.00000 0.02063 0.02682 = 0.02461 0.00234 -0.00711 0.00336 AFIX 43 H02M 2 1.399897 -0.008036 0.193448 11.00000 -1.20000 AFIX 0 C02N 1 0.294315 0.567581 0.506103 11.00000 0.01610 0.02958 = 0.02517 0.00412 -0.00502 -0.00309 AFIX 43 H02N 2 0.307093 0.556221 0.547046 11.00000 -1.20000 AFIX 0 C02O 1 0.936155 0.526156 0.289298 11.00000 0.02223 0.04654 = 0.01904 -0.00179 -0.00253 -0.01051 AFIX 43 H02O 2 0.991509 0.491009 0.253626 11.00000 -1.20000 AFIX 66 PART 1 C22 1 0.336039 0.804476 0.229156 10.66667 0.03854 0.02566 = 0.02880 0.01116 -0.02430 -0.02179 C24 1 0.414515 0.774862 0.166408 10.66667 0.04235 0.02744 = 0.02956 0.00802 -0.02496 -0.01672 AFIX 43 H24 2 0.468618 0.730923 0.163617 10.66667 -1.20000 AFIX 65 C26 1 0.413830 0.809538 0.107743 10.66667 0.06275 0.04109 = 0.03361 0.01449 -0.03372 -0.03220 AFIX 43 H26 2 0.467464 0.789298 0.064857 10.66667 -1.20000 AFIX 65 C27 1 0.334669 0.873828 0.111826 10.66667 0.07800 0.02962 = 0.06348 0.02803 -0.05520 -0.02508 AFIX 43 H27 2 0.334201 0.897527 0.071731 10.66667 -1.20000 AFIX 65 C25 1 0.256193 0.903442 0.174573 10.66667 0.05445 0.03704 = 0.05581 0.02244 -0.04327 -0.02027 AFIX 43 H25 2 0.202090 0.947382 0.177364 10.66667 -1.20000 AFIX 65 C23 1 0.256876 0.868767 0.233239 10.66667 0.03566 0.02925 = 0.06196 0.01517 -0.03409 -0.01176 AFIX 43 H23 2 0.203241 0.889007 0.276124 10.66667 -1.20000 AFIX 0 PART 0 C02Q 1 0.456406 0.813399 0.316319 11.00000 0.01825 0.01284 = 0.02637 -0.00196 -0.00711 -0.00109 C02R 1 0.862458 0.592241 0.405982 11.00000 0.01914 0.04406 = 0.02036 0.00210 -0.00605 -0.01278 C02S 1 0.320044 0.621020 0.470415 11.00000 0.01522 0.02619 = 0.02369 -0.00207 -0.00410 -0.00410 AFIX 43 H02S 2 0.351096 0.646180 0.486755 11.00000 -1.20000 AFIX 0 C02T 1 0.653762 0.689669 0.181774 11.00000 0.02627 0.03052 = 0.03255 -0.01177 -0.00695 -0.00903 AFIX 43 H02T 2 0.633518 0.708852 0.228885 11.00000 -1.20000 AFIX 0 C02U 1 0.772999 0.625364 0.396237 11.00000 0.02424 0.02937 = 0.01418 -0.00083 -0.00406 -0.01385 C02V 1 0.695017 0.708345 0.062705 11.00000 0.02327 0.02454 = 0.04183 0.01049 -0.00972 -0.00803 AFIX 43 H02V 2 0.702772 0.740416 0.028269 11.00000 -1.20000 AFIX 0 C02W 1 0.768476 0.610444 0.332012 11.00000 0.02063 0.03577 = 0.01918 -0.00235 -0.00522 -0.01019 AFIX 43 H02W 2 0.709222 0.634544 0.324996 11.00000 -1.20000 AFIX 0 N02X 4 -0.071215 0.969711 0.874489 11.00000 0.03303 0.05206 = 0.04285 0.00751 -0.00717 -0.01932 C02Y 1 0.699654 0.222664 0.022650 11.00000 0.02510 0.01654 = 0.03554 0.00071 -0.01352 -0.00505 AFIX 43 H02Y 2 0.738981 0.171534 0.005853 11.00000 -1.20000 AFIX 0 C02Z 1 1.439871 -0.019334 -0.075843 11.00000 0.02343 0.02396 = 0.02249 -0.01017 -0.00250 0.00316 AFIX 43 H02Z 2 1.496784 -0.056229 -0.108858 11.00000 -1.20000 AFIX 0 C030 1 1.194530 0.110417 0.302958 11.00000 0.02530 0.03467 = 0.01541 -0.00060 -0.00574 0.00042 AFIX 43 H030 2 1.159248 0.125204 0.351402 11.00000 -1.20000 AFIX 0 C031 1 0.559926 0.376745 0.401324 11.00000 0.02614 0.01991 = 0.01663 0.00210 -0.00409 -0.01103 AFIX 43 H031 2 0.526332 0.354388 0.436728 11.00000 -1.20000 AFIX 0 C032 1 0.758579 0.250428 0.201294 11.00000 0.01746 0.01847 = 0.01820 -0.00365 -0.00043 -0.00441 AFIX 43 H032 2 0.711532 0.234822 0.233113 11.00000 -1.20000 AFIX 0 N033 4 0.371041 0.239942 0.086680 11.00000 0.06288 0.09255 = 0.04278 -0.01563 -0.00626 -0.05092 C034 1 0.244271 0.867562 0.571028 11.00000 0.02214 0.02821 = 0.03339 -0.00475 -0.00118 -0.00237 C035 1 0.765670 0.092233 0.184305 11.00000 0.04630 0.01153 = 0.03181 0.00179 -0.02524 -0.01470 AFIX 43 H035 2 0.718252 0.115671 0.228961 11.00000 -1.20000 AFIX 0 C036 1 0.524348 0.904235 0.272123 11.00000 0.03498 0.01879 = 0.04201 0.01184 -0.01850 -0.01040 AFIX 43 H036 2 0.531227 0.940211 0.241628 11.00000 -1.20000 AFIX 0 C037 1 0.565468 0.565876 0.375174 11.00000 0.01004 0.01885 = 0.01359 -0.00490 0.00058 0.00065 C038 1 1.010877 0.242046 0.351930 11.00000 0.02479 0.04276 = 0.01693 -0.00279 -0.00724 0.00512 AFIX 43 H038 2 1.032970 0.215215 0.385104 11.00000 -1.20000 AFIX 0 C039 1 0.630038 0.333548 0.340333 11.00000 0.02344 0.01619 = 0.01904 -0.00007 -0.00506 -0.00735 AFIX 43 H039 2 0.644798 0.281635 0.334236 11.00000 -1.20000 AFIX 0 C03B 1 0.689322 0.672925 0.453503 11.00000 0.01743 0.02806 = 0.01826 -0.00084 -0.00637 -0.00916 C03D 1 0.223908 0.550715 0.425642 11.00000 0.02327 0.03194 = 0.03302 0.00149 -0.01009 -0.01403 AFIX 43 H03D 2 0.190853 0.526189 0.410925 11.00000 -1.20000 AFIX 0 C03E 1 0.312475 0.268440 0.138632 11.00000 0.04640 0.05985 = 0.03701 -0.00077 -0.01393 -0.03790 C03F 1 0.942016 0.542393 0.351050 11.00000 0.01720 0.04944 = 0.02191 -0.00146 -0.00448 -0.00925 AFIX 43 H03F 2 1.002372 0.518894 0.356697 11.00000 -1.20000 AFIX 0 C03G 1 0.930082 0.307575 0.374103 11.00000 0.03666 0.05008 = 0.01567 -0.01489 -0.00472 0.00917 AFIX 43 H03G 2 0.896284 0.325025 0.422272 11.00000 -1.20000 AFIX 0 C03H 1 1.353739 -0.031081 -0.049733 11.00000 0.02659 0.01308 = 0.02302 -0.00424 -0.00602 -0.00059 AFIX 43 H03H 2 1.351423 -0.075842 -0.064991 11.00000 -1.20000 AFIX 0 C03I 1 1.133515 0.251545 -0.259995 11.00000 0.03517 0.03350 = 0.01756 0.00307 -0.00785 -0.00552 AFIX 137 H03A 2 1.112106 0.278478 -0.295063 11.00000 -1.50000 H03B 2 1.146039 0.198809 -0.269221 11.00000 -1.50000 H03C 2 1.193411 0.256379 -0.261783 11.00000 -1.50000 AFIX 0 C03J 1 1.283940 0.052585 0.280136 11.00000 0.02836 0.03468 = 0.02710 0.00798 -0.01582 0.00047 AFIX 43 H03J 2 1.309628 0.027430 0.312523 11.00000 -1.20000 AFIX 0 C03K 1 0.897505 0.348488 0.326467 11.00000 0.02653 0.03118 = 0.02671 -0.01057 -0.00928 0.00757 AFIX 43 H03K 2 0.843663 0.395070 0.341908 11.00000 -1.20000 AFIX 0 C03L 1 0.849686 0.560823 0.278580 11.00000 0.02731 0.04153 = 0.01969 0.00027 -0.00890 -0.01636 AFIX 43 H03L 2 0.846135 0.550738 0.235312 11.00000 -1.20000 AFIX 0 C03M 1 0.236406 0.305238 0.205663 11.00000 0.04555 0.06151 = 0.03926 -0.00606 -0.00802 -0.02633 AFIX 137 H03Q 2 0.174857 0.332449 0.199670 11.00000 -1.50000 H03R 2 0.254569 0.340162 0.225780 11.00000 -1.50000 H03S 2 0.228555 0.267888 0.236689 11.00000 -1.50000 AFIX 0 C03N 1 0.794041 0.017196 0.155551 11.00000 0.03994 0.02703 = 0.04426 0.00446 -0.02122 -0.01405 AFIX 43 H03N 2 0.767901 -0.016226 0.180370 11.00000 -1.20000 AFIX 0 C03O 1 0.282750 0.884005 0.616848 11.00000 0.03048 0.02651 = 0.02303 -0.00838 0.00275 -0.00847 AFIX 43 H03O 2 0.241262 0.919266 0.657221 11.00000 -1.20000 AFIX 0 C03P 1 0.861783 -0.002266 0.089499 11.00000 0.03645 0.01879 = 0.04120 -0.00541 -0.02111 -0.00431 AFIX 43 H03P 2 0.886917 -0.050068 0.063734 11.00000 -1.20000 AFIX 0 PART 2 C17 1 0.867698 0.607880 0.472059 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 PART 0 C03R 1 0.447021 0.476347 0.257286 11.00000 0.03603 0.06873 = 0.04279 -0.00618 -0.02219 -0.01301 AFIX 137 H03E 2 0.512006 0.441286 0.227282 11.00000 -1.50000 H03I 2 0.444093 0.481282 0.304889 11.00000 -1.50000 H03M 2 0.433990 0.525041 0.240725 11.00000 -1.50000 AFIX 0 C03S 1 0.374098 0.448730 0.255745 11.00000 0.05018 0.04480 = 0.03988 0.00076 -0.02300 -0.01084 PART 2 C18 1 0.957214 0.573786 0.483390 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H18 2 1.012539 0.539167 0.447292 10.50000 -1.20000 AFIX 0 PART 0 C03U 1 0.665260 0.735479 0.131146 11.00000 0.02398 0.02095 = 0.04769 -0.00301 -0.00665 -0.00950 AFIX 43 H03U 2 0.652562 0.786048 0.143605 11.00000 -1.20000 AFIX 0 C03V 1 -0.019542 0.941030 0.819609 11.00000 0.02910 0.03754 = 0.04526 0.00611 -0.01512 -0.01719 C03W 1 -0.057100 1.138428 0.869653 11.00000 0.05749 0.04160 = 0.05216 0.00392 -0.02529 -0.02501 AFIX 137 H03T 2 -0.120287 1.174860 0.871951 11.00000 -1.50000 H03V 2 -0.028507 1.161843 0.892743 11.00000 -1.50000 H03W 2 -0.066227 1.096195 0.892881 11.00000 -1.50000 AFIX 0 C03X 1 0.149376 0.608134 0.316834 11.00000 0.03377 0.03962 = 0.02803 0.00424 -0.01285 -0.01999 AFIX 43 H03X 2 0.134382 0.568833 0.338914 11.00000 -1.20000 AFIX 0 PART 2 C19 1 0.798464 0.669451 0.591918 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H19 2 0.743229 0.700253 0.630516 10.50000 -1.20000 AFIX 0 C20 1 0.885091 0.636963 0.599270 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H20 2 0.890851 0.646626 0.641789 10.50000 -1.20000 AFIX 66 PART 0 PART 1 C5 1 0.554401 0.869943 0.705242 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H5 2 0.559168 0.916166 0.712548 10.50000 -1.20000 AFIX 65 C13 1 0.515371 0.836998 0.761607 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H13 2 0.493464 0.860703 0.807435 10.50000 -1.20000 AFIX 65 C14 1 0.508395 0.769366 0.750917 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H14 2 0.481720 0.746850 0.789440 10.50000 -1.20000 AFIX 65 C11 1 0.540448 0.734680 0.683863 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H11 2 0.535680 0.688457 0.676558 10.50000 -1.20000 AFIX 65 C6 1 0.579477 0.767626 0.627498 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 C12 1 0.586454 0.835257 0.638187 10.50000 0.03829 0.05013 = 0.02305 -0.01811 -0.00094 -0.02091 AFIX 43 H12 2 0.613129 0.857773 0.599664 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C21 1 0.965836 0.589168 0.543869 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 43 H21 2 1.027202 0.567210 0.548325 10.50000 -1.20000 AFIX 0 PART 0 C046 1 0.007677 1.112332 0.797622 11.00000 0.07769 0.04335 = 0.06902 0.01382 -0.03852 -0.03316 C047 1 0.101380 0.886699 0.547315 11.00000 0.02701 0.08200 = 0.07995 -0.04055 -0.00624 -0.00277 AFIX 137 H04A 2 0.129453 0.897349 0.500102 11.00000 -1.50000 H04B 2 0.031100 0.916518 0.566825 11.00000 -1.50000 H04C 2 0.112818 0.833693 0.546195 11.00000 -1.50000 AFIX 0 C049 1 0.045036 0.907674 0.749565 11.00000 0.04263 0.05974 = 0.04452 0.00326 -0.01685 -0.02529 AFIX 137 H04G 2 0.069149 0.943814 0.724662 11.00000 -1.50000 H04H 2 0.009677 0.892722 0.726090 11.00000 -1.50000 H04I 2 0.100207 0.863798 0.750301 11.00000 -1.50000 AFIX 0 C04A 1 0.667378 0.927661 0.363398 11.00000 0.05723 0.04768 = 0.05917 0.00562 -0.02008 -0.03282 AFIX 137 H04D 2 0.704795 0.959388 0.354001 11.00000 -1.50000 H04E 2 0.709750 0.876705 0.364530 11.00000 -1.50000 H04F 2 0.612884 0.946801 0.408261 11.00000 -1.50000 AFIX 0 N04B 4 0.057220 1.091492 0.741406 11.00000 0.10374 0.09571 = 0.05595 -0.00269 -0.01049 -0.05557 N5 4 0.759963 0.831907 0.470956 10.50000 0.08795 0.05328 = 0.06078 0.04171 -0.05127 -0.05660 C7 1 0.843350 0.808107 0.452562 10.50000 0.08061 0.02868 = 0.05152 0.00012 -0.04162 -0.02021 C10 1 0.945035 0.788718 0.423772 10.50000 0.02568 0.08483 = 0.09687 -0.02782 0.00337 0.00573 AFIX 137 H10A 2 0.964896 0.796040 0.374810 10.50000 -1.50000 H10B 2 0.978569 0.736381 0.427645 10.50000 -1.50000 H10C 2 0.962271 0.820266 0.448861 10.50000 -1.50000 AFIX 0 PART 2 C1A 1 0.787396 0.659152 0.528978 10.50000 0.02625 0.07137 = 0.02392 -0.00072 -0.00858 -0.02161 AFIX 66 C1G 1 0.318312 0.816244 0.240623 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 C1I 1 0.379836 0.796577 0.171142 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 AFIX 43 H1I 2 0.438047 0.752946 0.157086 10.33333 -1.20000 AFIX 65 C1K 1 0.356189 0.840749 0.122226 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 AFIX 43 H1K 2 0.398238 0.827307 0.074738 10.33333 -1.20000 AFIX 65 C1L 1 0.271018 0.904588 0.142791 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 AFIX 43 H1L 2 0.254857 0.934777 0.109359 10.33333 -1.20000 AFIX 65 C1J 1 0.209494 0.924256 0.212272 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 AFIX 43 H1J 2 0.151284 0.967887 0.226327 10.33333 -1.20000 AFIX 65 C1H 1 0.233140 0.880085 0.261189 10.33333 0.07466 0.03725 = 0.05070 0.02138 -0.04092 -0.03290 AFIX 43 H1H 2 0.191090 0.893526 0.308676 10.33333 -1.20000 AFIX 0 PART 0 C1 1 1.327767 -0.012776 0.457314 10.50000 0.05150 0.04439 = 0.02175 0.01597 -0.00344 -0.01478 AFIX 137 H1A 2 1.373387 -0.042480 0.412392 10.50000 -1.50000 H1B 2 1.331272 -0.044014 0.494297 10.50000 -1.50000 H1G 2 1.345066 0.028974 0.464772 10.50000 -1.50000 AFIX 0 C9 1 1.235055 0.014011 0.457985 10.50000 0.05150 0.04439 = 0.02175 0.01597 -0.00344 -0.01478 N8 4 1.155228 0.040177 0.462112 10.50000 0.05150 0.04439 = 0.02175 0.01597 -0.00344 -0.01478 HKLF 4 REM st38h_1_a.res in P-1 REM wR2 = 0.1141, GooF = S = 1.023, Restrained GooF = 1.024 for all data REM R1 = 0.0424 for 17339 Fo > 4sig(Fo) and 0.0598 for all 21855 data REM 1406 parameters refined using 22 restraints END WGHT 0.0377 21.5075 REM Highest difference peak 2.103, deepest hole -1.803, 1-sigma level 0.141 Q1 1 0.9349 0.8668 0.5094 11.00000 0.05 2.10 Q2 1 0.9140 0.3105 0.1183 11.00000 0.05 1.64 Q3 1 0.5616 0.7149 0.3518 11.00000 0.05 1.56 Q4 1 0.5460 0.6608 0.3510 11.00000 0.05 1.46 Q5 1 0.9941 0.3168 0.0270 11.00000 0.05 1.39 ; _shelx_res_checksum 63555 _shelx_hkl_file ; -1 0 0 -0.01 0.02 -2 0 0 109.15 9.31 -2 0 0 99.39 9.18 2 0 0 97.66 9.18 -3 0 0 13.29 1.54 -3 0 0 12.73 1.26 3 0 0 14.90 1.59 3 0 0 12.98 1.26 -4 0 0 9.57 1.06 -4 0 0 11.72 1.40 4 0 0 11.27 1.07 4 0 0 11.40 1.46 -5 0 0 161.58 14.77 -5 0 0 153.58 14.51 5 0 0 180.31 14.91 5 0 0 151.32 14.51 -6 0 0 -0.97 0.71 -6 0 0 1.19 0.36 6 0 0 2.32 1.05 6 0 0 1.20 0.37 -7 0 0 89.21 8.18 -7 0 0 79.52 7.73 7 0 0 94.88 8.41 7 0 0 81.36 7.74 -8 0 0 9.37 1.12 -8 0 0 11.59 1.79 8 0 0 13.19 1.91 8 0 0 9.40 1.14 8 0 0 11.78 2.00 -9 0 0 36.51 3.44 9 0 0 32.63 3.43 9 0 0 43.57 4.10 9 0 0 37.71 4.39 -10 0 0 23.15 2.43 10 0 0 24.49 2.47 10 0 0 22.45 3.00 10 0 0 23.01 3.47 -11 0 0 14.09 1.69 11 0 0 13.66 2.31 11 0 0 8.41 2.50 11 0 0 16.13 1.76 -12 0 0 63.84 6.02 12 0 0 61.97 7.15 12 0 0 67.50 6.07 12 0 0 57.17 6.58 -13 0 0 0.45 0.60 13 0 0 0.21 0.68 13 0 0 -1.43 1.64 -14 0 0 45.80 4.47 14 0 0 47.69 4.54 14 0 0 36.42 6.21 15 0 0 2.56 2.16 15 0 0 1.94 0.85 -16 0 0 19.10 2.35 16 0 0 24.15 2.47 16 0 0 12.32 3.79 -17 0 0 3.29 1.02 17 0 0 8.35 1.67 -18 0 0 -0.88 0.75 -17 1 0 3.00 0.98 16 -1 0 20.36 2.22 16 -1 0 10.47 3.47 -16 1 0 16.36 2.11 15 -1 0 0.12 1.98 15 -1 0 2.55 0.88 14 -1 0 15.48 1.80 14 -1 0 7.67 2.92 -14 1 0 11.81 1.64 13 -1 0 2.68 1.84 13 -1 0 5.01 1.04 -13 1 0 4.26 0.93 12 -1 0 0.33 1.44 12 -1 0 0.04 1.18 12 -1 0 1.37 0.75 -12 1 0 1.39 0.68 11 -1 0 53.41 4.82 11 -1 0 48.28 5.99 11 -1 0 46.83 5.36 -11 1 0 48.11 4.78 10 -1 0 13.21 2.80 10 -1 0 14.70 1.71 10 -1 0 14.13 2.22 -10 1 0 14.62 1.69 9 -1 0 62.30 5.79 9 -1 0 56.97 6.19 -9 1 0 63.95 5.79 8 -1 0 39.61 4.10 8 -1 0 30.96 3.17 8 -1 0 42.88 3.83 -8 1 0 30.84 3.17 7 -1 0 50.98 4.94 7 -1 0 42.78 4.13 -7 1 0 43.76 4.14 6 -1 0 0.08 0.32 6 -1 0 0.17 0.97 -6 1 0 -0.02 0.85 -6 1 0 -0.02 0.31 5 -1 0 0.48 0.83 5 -1 0 0.62 0.26 -5 1 0 0.28 0.25 -5 1 0 1.07 0.68 4 -1 0 39.96 3.82 4 -1 0 46.09 4.20 -4 1 0 40.21 3.82 -4 1 0 43.07 4.08 3 -1 0 1.94 0.30 3 -1 0 2.68 0.70 -3 1 0 2.14 0.32 -3 1 0 2.21 0.67 2 -1 0 51.59 4.18 2 -1 0 40.37 3.97 -2 1 0 40.90 3.97 -2 1 0 45.73 4.13 1 -1 0 19.24 1.69 -1 1 0 17.83 1.59 -1 1 0 16.16 1.60 -1 -1 0 0.01 0.08 -1 -1 0 0.02 0.03 -2 -1 0 11.94 1.06 -2 -1 0 11.44 1.21 -2 -1 0 10.41 1.07 2 1 0 11.32 1.08 2 1 0 11.96 1.06 2 1 0 11.43 1.22 -3 -1 0 9.45 0.85 -3 -1 0 8.68 0.89 -3 -1 0 8.59 1.18 3 1 0 8.80 0.90 3 1 0 9.10 1.20 -4 -1 0 9.56 1.00 -4 -1 0 10.84 1.35 4 1 0 10.12 1.37 4 1 0 10.10 1.01 -5 -1 0 37.39 3.63 -5 -1 0 39.66 3.93 5 1 0 46.36 4.07 5 1 0 37.82 3.64 -6 -1 0 1.76 0.87 -6 -1 0 1.47 0.35 6 1 0 0.91 0.35 6 1 0 0.88 1.02 -7 -1 0 6.66 0.88 -7 -1 0 7.07 1.39 7 1 0 12.29 1.99 7 1 0 7.55 0.93 -8 -1 0 9.23 1.63 -8 -1 0 7.02 0.91 8 1 0 7.91 1.68 8 1 0 7.45 0.95 -9 -1 0 10.38 1.27 -9 -1 0 14.41 2.13 9 1 0 14.43 2.55 9 1 0 16.10 2.25 9 1 0 11.30 1.30 -10 -1 0 43.13 4.18 10 1 0 45.15 4.22 10 1 0 44.71 5.05 10 1 0 40.19 4.66 -11 -1 0 3.07 0.76 11 1 0 2.42 0.75 11 1 0 2.01 1.20 11 1 0 2.42 1.59 -12 -1 0 20.78 2.22 12 1 0 20.59 2.27 12 1 0 15.84 3.23 -13 -1 0 -0.08 0.57 13 1 0 0.67 0.68 13 1 0 0.59 1.53 -14 -1 0 1.00 0.70 14 1 0 1.20 0.78 14 1 0 1.05 1.72 15 1 0 0.29 0.74 15 1 0 2.52 1.90 -16 -1 0 2.62 0.88 16 1 0 3.08 0.98 16 1 0 -1.64 2.30 -17 -1 0 7.39 1.29 17 1 0 9.96 2.07 17 1 0 4.61 2.72 -18 -1 0 6.71 1.25 -17 2 0 20.13 2.42 16 -2 0 0.45 2.08 16 -2 0 2.69 0.89 -16 2 0 1.47 0.84 15 -2 0 2.00 3.02 15 -2 0 5.86 1.19 14 -2 0 5.48 2.54 14 -2 0 13.09 1.53 -14 2 0 7.85 1.34 13 -2 0 -1.02 0.64 13 -2 0 0.24 1.46 -13 2 0 0.27 0.65 12 -2 0 39.96 5.54 12 -2 0 46.86 4.36 12 -2 0 42.11 4.97 -12 2 0 44.34 4.34 11 -2 0 1.64 1.83 11 -2 0 -0.43 1.09 11 -2 0 0.12 0.60 -11 2 0 -0.42 0.58 10 -2 0 109.57 11.42 10 -2 0 117.25 10.53 10 -2 0 104.49 10.96 -10 2 0 121.14 10.55 9 -2 0 0.70 1.35 9 -2 0 3.65 1.27 9 -2 0 4.77 0.78 -9 2 0 3.91 0.78 8 -2 0 9.29 1.91 8 -2 0 8.74 1.05 8 -2 0 12.70 1.80 -8 2 0 9.12 1.07 7 -2 0 112.40 11.10 7 -2 0 136.79 11.84 7 -2 0 138.23 11.56 -7 2 0 112.85 11.11 6 -2 0 8.01 1.40 6 -2 0 9.19 1.82 6 -2 0 5.11 0.69 -6 2 0 4.73 0.70 5 -2 0 89.21 7.47 5 -2 0 93.00 7.90 5 -2 0 70.37 7.12 -5 2 0 72.66 7.13 4 -2 0 3.76 0.80 4 -2 0 3.86 0.48 4 -2 0 5.30 1.07 -4 2 0 3.51 0.49 3 -2 0 67.37 6.68 3 -2 0 83.22 6.98 3 -2 0 82.31 6.88 -3 2 0 67.34 6.68 2 -2 0 68.21 6.64 2 -2 0 79.20 6.85 2 -2 0 76.44 6.78 2 -2 0 78.30 6.64 -2 2 0 67.53 6.64 -2 2 0 72.79 6.63 1 -2 0 54.85 4.86 1 -2 0 52.86 4.82 1 -2 0 48.15 4.74 1 -2 0 54.69 4.75 -1 2 0 55.12 4.75 -1 2 0 49.71 4.74 0 -2 0 269.47 25.74 -1 -2 0 7.82 0.74 -1 -2 0 8.15 0.70 1 2 0 6.84 0.69 1 2 0 6.51 0.69 1 2 0 7.87 0.70 -2 -2 0 239.17 22.61 2 2 0 251.24 22.60 -3 -2 0 2.14 0.32 -3 -2 0 1.70 0.58 -3 -2 0 1.96 0.28 3 2 0 1.64 0.33 3 2 0 1.94 0.58 3 2 0 2.73 0.31 -4 -2 0 17.00 1.93 -4 -2 0 15.90 1.65 -4 -2 0 18.83 1.62 4 2 0 17.24 1.67 4 2 0 17.40 1.96 4 2 0 17.64 1.62 -5 -2 0 30.45 2.89 -5 -2 0 33.41 3.21 5 2 0 29.65 2.90 5 2 0 32.28 3.26 -6 -2 0 14.58 1.81 -6 -2 0 9.77 1.12 6 2 0 14.61 2.25 6 2 0 10.19 1.14 -7 -2 0 62.02 5.97 -7 -2 0 68.30 6.41 7 2 0 65.01 5.99 7 2 0 66.58 6.54 -8 -2 0 1.85 0.46 -8 -2 0 3.27 1.06 8 2 0 2.66 0.52 8 2 0 3.26 1.33 -9 -2 0 113.74 10.97 -9 -2 0 133.24 11.52 9 2 0 111.27 10.99 9 2 0 133.78 11.77 -10 -2 0 2.01 0.63 10 2 0 2.16 1.15 10 2 0 1.71 1.16 10 2 0 2.27 0.69 -11 -2 0 56.26 5.24 11 2 0 49.23 6.06 11 2 0 53.72 5.80 11 2 0 57.62 5.41 -12 -2 0 41.38 4.14 12 2 0 44.79 4.84 12 2 0 42.01 4.21 -13 -2 0 0.72 0.65 13 2 0 -0.12 1.45 13 2 0 0.78 0.68 -14 -2 0 27.43 2.78 14 2 0 27.56 2.88 14 2 0 18.85 3.77 15 2 0 0.37 0.74 15 2 0 1.06 1.75 -16 -2 0 37.13 3.88 16 2 0 31.81 5.86 16 2 0 41.31 3.99 -17 -2 0 -0.07 0.73 17 2 0 -0.10 1.93 -18 -2 0 2.31 0.90 -17 3 0 -0.52 0.76 16 -3 0 17.83 2.00 16 -3 0 12.05 3.94 -16 3 0 12.74 1.87 15 -3 0 4.51 2.52 15 -3 0 5.52 1.27 -15 3 0 2.66 1.53 14 -3 0 24.83 2.85 14 -3 0 23.59 4.82 -14 3 0 29.26 2.91 13 -3 0 0.59 0.70 13 -3 0 1.03 1.77 -13 3 0 -0.24 0.64 12 -3 0 2.39 1.37 12 -3 0 6.34 1.05 12 -3 0 2.03 2.00 -12 3 0 7.08 1.07 11 -3 0 19.54 3.44 11 -3 0 25.20 2.53 11 -3 0 20.74 3.82 -11 3 0 24.82 2.56 10 -3 0 1.48 1.23 10 -3 0 2.70 1.72 10 -3 0 4.23 0.83 -10 3 0 4.30 0.84 9 -3 0 33.80 3.17 9 -3 0 30.10 4.07 9 -3 0 28.05 3.65 -9 3 0 33.50 3.20 8 -3 0 0.07 0.31 8 -3 0 -0.01 0.83 8 -3 0 -1.32 1.02 -8 3 0 0.73 0.37 7 -3 0 123.74 10.10 7 -3 0 117.79 10.40 7 -3 0 95.69 9.62 -7 3 0 97.99 9.64 6 -3 0 0.46 0.31 6 -3 0 0.68 1.09 6 -3 0 1.21 0.89 -6 3 0 0.78 0.37 5 -3 0 65.83 6.70 5 -3 0 83.89 7.31 5 -3 0 86.70 7.09 -5 3 0 68.13 6.72 4 -3 0 26.28 2.60 4 -3 0 20.72 2.03 4 -3 0 22.89 2.37 -4 3 0 20.58 2.05 3 -3 0 19.98 2.01 3 -3 0 25.20 2.41 3 -3 0 23.43 2.02 3 -3 0 22.23 2.25 -3 3 0 21.90 2.00 -3 3 0 19.81 2.02 2 -3 0 2.24 0.34 2 -3 0 2.04 0.31 2 -3 0 2.82 0.71 2 -3 0 2.62 0.57 -2 3 0 2.68 0.33 -2 3 0 2.37 0.34 1 -3 0 6.29 0.65 1 -3 0 6.39 0.80 1 -3 0 5.56 0.60 1 -3 0 8.47 0.95 -1 3 0 4.84 0.61 -1 3 0 6.01 0.64 0 -3 0 79.17 8.24 0 -3 0 102.37 8.27 0 -3 0 100.27 8.28 0 3 0 101.70 8.27 0 3 0 88.22 8.27 0 3 0 78.19 8.24 -1 -3 0 0.99 0.21 -1 -3 0 1.05 0.22 1 3 0 1.22 0.26 1 3 0 0.98 0.19 -2 -3 0 16.17 1.57 -2 -3 0 17.53 1.58 -2 -3 0 15.48 1.68 2 3 0 16.82 1.57 2 3 0 17.45 1.58 2 3 0 17.30 1.69 -3 -3 0 1.15 0.26 -3 -3 0 1.20 0.25 -3 -3 0 1.37 0.52 3 3 0 0.57 0.48 3 3 0 1.28 0.26 3 3 0 0.74 0.26 -4 -3 0 8.86 0.94 -4 -3 0 10.51 1.31 -4 -3 0 9.20 0.91 4 3 0 9.36 0.92 4 3 0 8.59 1.24 4 3 0 9.01 0.96 -5 -3 0 173.56 16.61 -5 -3 0 194.33 16.59 -5 -3 0 178.09 16.84 5 3 0 187.92 16.59 5 3 0 181.15 16.64 5 3 0 187.41 16.90 -6 -3 0 0.48 0.79 -6 -3 0 0.31 0.29 -6 -3 0 0.67 0.27 6 3 0 1.52 0.90 6 3 0 1.07 0.28 6 3 0 0.83 0.34 -7 -3 0 113.86 10.83 -7 -3 0 107.68 10.46 7 3 0 119.69 10.97 7 3 0 109.86 10.49 7 3 0 124.62 10.42 -8 -3 0 0.19 0.33 8 3 0 -0.62 1.00 8 3 0 -0.32 0.34 -9 -3 0 1.19 0.41 -9 -3 0 1.52 0.89 9 3 0 0.34 0.91 9 3 0 0.97 0.43 -10 -3 0 51.31 5.79 -10 -3 0 61.91 5.37 10 3 0 59.86 5.42 10 3 0 47.93 5.98 -11 -3 0 0.04 0.55 11 3 0 1.26 1.13 11 3 0 0.98 0.64 11 3 0 0.58 1.38 -12 -3 0 57.05 5.39 12 3 0 55.39 5.45 12 3 0 57.21 6.06 -13 -3 0 11.88 1.56 13 3 0 12.87 1.67 13 3 0 11.10 3.00 13 3 0 10.03 2.15 -14 -3 0 38.56 3.75 14 3 0 37.66 3.84 14 3 0 31.97 5.15 -15 -3 0 3.13 0.98 15 3 0 2.01 1.05 15 3 0 0.69 1.87 -16 -3 0 1.83 0.80 16 3 0 2.80 0.98 16 3 0 2.41 2.16 -17 -3 0 22.49 2.38 17 3 0 12.41 3.64 -18 -3 0 2.52 0.88 -19 -3 0 22.49 2.63 16 -4 0 1.29 0.75 -16 4 0 -0.53 0.70 15 -4 0 6.62 3.01 -15 4 0 3.81 1.03 14 -4 0 3.68 0.88 14 -4 0 1.88 1.92 -14 4 0 2.73 0.87 13 -4 0 0.22 0.68 13 -4 0 1.73 1.99 -13 4 0 -0.18 0.66 12 -4 0 43.25 5.90 12 -4 0 48.42 4.55 -12 4 0 46.07 4.58 11 -4 0 13.45 2.41 11 -4 0 13.07 1.64 11 -4 0 11.50 3.15 -11 4 0 13.81 1.71 10 -4 0 39.98 5.31 10 -4 0 46.06 4.82 10 -4 0 44.17 4.18 -10 4 0 42.13 4.22 9 -4 0 -0.69 1.00 9 -4 0 2.59 0.63 9 -4 0 1.87 1.60 -9 4 0 1.75 0.66 8 -4 0 37.95 3.56 8 -4 0 34.97 3.99 8 -4 0 34.20 4.40 -8 4 0 38.37 3.61 7 -4 0 1.52 0.90 7 -4 0 0.91 0.34 7 -4 0 1.41 1.18 6 -4 0 3.31 1.33 6 -4 0 2.59 0.46 -6 4 0 2.39 0.48 5 -4 0 65.80 5.65 5 -4 0 65.48 5.90 5 -4 0 53.56 5.24 -5 4 0 52.45 5.26 4 -4 0 12.07 1.61 4 -4 0 10.28 1.14 4 -4 0 15.65 2.07 4 -4 0 13.12 1.16 -4 4 0 9.61 1.16 3 -4 0 92.41 9.35 3 -4 0 105.70 9.55 3 -4 0 110.47 9.69 3 -4 0 115.62 9.37 -3 4 0 108.53 9.36 -3 4 0 90.71 9.36 2 -4 0 34.73 3.04 2 -4 0 34.09 3.28 2 -4 0 30.61 3.01 2 -4 0 33.29 3.17 -2 4 0 35.19 3.04 -2 4 0 30.73 3.03 1 -4 0 62.34 5.26 1 -4 0 51.44 5.22 1 -4 0 59.60 5.32 1 -4 0 60.21 5.38 -1 4 0 51.51 5.22 -1 4 0 62.58 5.26 0 -4 0 14.13 1.31 0 -4 0 13.41 1.27 0 -4 0 11.55 1.23 0 4 0 13.41 1.30 0 4 0 13.70 1.27 0 4 0 11.75 1.23 -1 -4 0 3.40 0.43 -1 -4 0 2.60 0.39 1 4 0 3.22 0.42 1 4 0 2.87 0.38 -2 -4 0 1000.00 86.92 2 4 0 893.15 86.77 -3 -4 0 206.86 18.70 -3 -4 0 205.43 18.59 3 4 0 212.16 18.72 3 4 0 200.02 18.59 -4 -4 0 30.89 2.74 -4 -4 0 30.28 2.96 -4 -4 0 28.84 2.74 4 4 0 28.61 2.96 4 4 0 28.75 2.76 4 4 0 29.68 2.74 -5 -4 0 4.41 0.90 -5 -4 0 4.71 0.59 -5 -4 0 4.93 0.63 5 4 0 5.79 0.67 5 4 0 7.10 1.18 5 4 0 4.82 0.60 -6 -4 0 6.63 0.89 -6 -4 0 7.69 0.87 -6 -4 0 8.30 1.35 6 4 0 8.23 0.88 6 4 0 8.68 0.96 6 4 0 9.04 1.45 -7 -4 0 36.41 3.15 -7 -4 0 32.47 3.23 -7 -4 0 32.45 3.66 7 4 0 35.33 3.16 7 4 0 31.40 3.22 7 4 0 32.27 3.73 -8 -4 0 0.11 0.33 -8 -4 0 0.02 0.81 -8 -4 0 0.02 0.31 8 4 0 -0.42 0.36 8 4 0 0.34 0.93 8 4 0 -0.52 0.29 -9 -4 0 42.34 4.41 -9 -4 0 37.43 3.87 9 4 0 45.04 4.62 9 4 0 44.88 3.85 9 4 0 38.75 4.06 -10 -4 0 9.24 1.86 -10 -4 0 11.67 1.31 10 4 0 8.16 1.30 10 4 0 7.02 1.73 -11 -4 0 63.81 5.90 11 4 0 58.32 6.39 11 4 0 64.67 5.97 11 4 0 60.59 6.67 -12 -4 0 0.17 0.58 12 4 0 1.90 1.31 12 4 0 0.16 0.65 12 4 0 1.16 1.41 -13 -4 0 2.68 0.82 13 4 0 2.87 0.94 13 4 0 1.68 1.38 13 4 0 2.98 1.73 -14 -4 0 14.94 1.84 14 4 0 12.94 3.04 14 4 0 14.37 1.94 14 4 0 15.61 2.93 -15 -4 0 2.64 0.89 15 4 0 3.69 2.26 -16 -4 0 20.66 2.40 16 4 0 23.34 2.57 16 4 0 16.99 3.78 -17 -4 0 2.89 0.93 17 4 0 2.17 2.18 -18 -4 0 8.52 1.42 -19 -4 0 -1.89 0.72 16 -5 0 3.56 0.92 -16 5 0 1.55 0.89 15 -5 0 -0.23 0.70 15 -5 0 2.89 2.46 -15 5 0 -0.42 0.70 14 -5 0 19.83 4.95 14 -5 0 35.66 3.35 -14 5 0 32.53 3.39 13 -5 0 2.62 2.22 13 -5 0 8.11 1.19 -13 5 0 6.86 1.23 12 -5 0 49.48 7.41 12 -5 0 71.51 6.30 -12 5 0 68.94 6.37 11 -5 0 3.53 1.92 11 -5 0 -0.48 1.29 11 -5 0 3.11 0.75 -11 5 0 2.31 0.82 10 -5 0 32.21 3.98 10 -5 0 33.02 3.28 -10 5 0 33.72 3.36 9 -5 0 33.02 3.76 9 -5 0 29.98 4.18 9 -5 0 31.58 3.20 -9 5 0 31.24 3.18 8 -5 0 0.88 1.00 8 -5 0 1.32 1.30 8 -5 0 0.33 0.50 -8 5 0 1.30 0.59 7 -5 0 196.58 17.38 7 -5 0 181.13 18.03 7 -5 0 178.29 17.69 -7 5 0 205.36 17.44 6 -5 0 5.32 1.43 6 -5 0 4.80 1.18 6 -5 0 3.62 0.54 -6 5 0 3.67 0.61 5 -5 0 158.01 13.59 5 -5 0 139.51 13.26 5 -5 0 164.41 13.86 -5 5 0 132.76 13.28 4 -5 0 1.31 1.15 4 -5 0 2.05 0.86 4 -5 0 1.02 0.34 4 -5 0 1.77 0.41 -4 5 0 1.08 0.38 -4 5 0 1.44 0.35 3 -5 0 91.58 8.17 3 -5 0 97.27 7.98 3 -5 0 77.20 7.94 3 -5 0 91.31 8.33 -3 5 0 92.51 7.97 -3 5 0 79.26 7.96 2 -5 0 71.01 6.37 2 -5 0 75.85 6.25 2 -5 0 60.55 6.20 2 -5 0 70.36 6.48 -2 5 0 72.38 6.25 -2 5 0 62.93 6.22 1 -5 0 0.93 0.42 1 -5 0 0.83 0.29 1 -5 0 0.88 0.23 1 -5 0 1.76 0.56 -1 5 0 0.80 0.24 -1 5 0 0.86 0.28 0 -5 0 174.34 17.89 0 -5 0 224.49 17.94 0 -5 0 216.61 17.94 0 5 0 194.20 17.93 0 5 0 211.04 17.93 0 5 0 172.65 17.89 -1 -5 0 30.54 2.89 -1 -5 0 34.40 2.93 1 5 0 32.84 2.92 1 5 0 28.43 2.88 2 5 0 81.38 7.72 2 5 0 84.57 7.72 2 5 0 89.84 7.75 -3 -5 0 66.12 5.76 -3 -5 0 65.96 5.86 3 5 0 56.81 5.74 3 5 0 68.80 5.88 3 5 0 59.23 5.74 -4 -5 0 325.87 29.23 -4 -5 0 321.44 29.08 4 5 0 328.45 29.25 4 5 0 314.80 29.09 -5 -5 0 23.54 2.25 -5 -5 0 23.40 2.26 -5 -5 0 24.10 2.54 5 5 0 25.61 2.26 5 5 0 23.72 2.56 5 5 0 22.64 2.28 -6 -5 0 4.18 1.01 -6 -5 0 4.18 0.63 -6 -5 0 4.67 0.60 6 5 0 3.52 0.62 6 5 0 3.66 1.15 6 5 0 4.95 0.63 -7 -5 0 96.07 9.20 -7 -5 0 108.71 9.18 -7 -5 0 94.72 9.56 7 5 0 104.08 9.67 7 5 0 96.71 9.24 7 5 0 104.33 9.19 -8 -5 0 8.88 0.95 -8 -5 0 7.71 1.50 -8 -5 0 7.44 0.96 8 5 0 6.81 1.01 8 5 0 8.61 0.96 8 5 0 9.88 1.73 -9 -5 0 35.96 3.74 -9 -5 0 39.78 4.26 -9 -5 0 43.47 3.71 9 5 0 42.94 3.73 9 5 0 37.16 3.81 9 5 0 38.70 4.39 -10 -5 0 7.51 1.70 -10 -5 0 11.00 1.25 10 5 0 11.04 1.37 10 5 0 8.19 1.03 10 5 0 6.60 1.69 10 5 0 8.38 1.04 -11 -5 0 3.08 1.35 -11 -5 0 3.46 0.77 11 5 0 5.13 1.00 11 5 0 4.15 1.71 11 5 0 3.41 0.60 -12 -5 0 45.83 4.35 12 5 0 47.53 5.02 12 5 0 35.87 5.12 12 5 0 46.50 4.46 -13 -5 0 0.41 0.65 13 5 0 0.66 1.44 13 5 0 0.52 0.74 -14 -5 0 72.48 6.82 14 5 0 71.31 7.54 14 5 0 67.73 7.96 14 5 0 73.91 6.94 -15 -5 0 0.50 0.67 15 5 0 -0.17 1.63 15 5 0 0.25 0.79 -16 -5 0 37.41 3.79 16 5 0 39.98 3.96 16 5 0 29.93 5.33 -17 -5 0 1.13 0.75 17 5 0 -0.17 1.82 -18 -5 0 -0.12 0.73 18 5 0 1.12 2.04 -19 -5 0 6.15 1.22 -16 6 0 9.69 1.54 15 -6 0 10.01 3.48 15 -6 0 14.17 1.67 -15 6 0 10.16 1.64 14 -6 0 4.06 2.49 14 -6 0 9.65 1.27 -14 6 0 7.17 1.29 13 -6 0 10.07 1.28 13 -6 0 6.51 2.51 -13 6 0 6.52 1.25 12 -6 0 0.70 1.99 12 -6 0 0.16 0.57 -12 6 0 0.23 0.66 11 -6 0 -1.02 0.93 11 -6 0 0.89 0.59 11 -6 0 3.07 1.86 -11 6 0 2.01 0.79 10 -6 0 23.86 4.02 10 -6 0 21.75 4.19 10 -6 0 28.12 2.77 -10 6 0 29.56 2.89 9 -6 0 2.51 0.65 9 -6 0 0.44 1.18 9 -6 0 2.98 1.91 -9 6 0 2.48 0.76 8 -6 0 63.27 5.75 8 -6 0 55.57 6.64 8 -6 0 59.52 6.22 -8 6 0 64.20 5.84 7 -6 0 31.46 2.89 7 -6 0 29.39 3.80 7 -6 0 26.21 3.32 -7 6 0 29.86 2.97 6 -6 0 4.52 0.63 6 -6 0 6.26 1.29 6 -6 0 6.57 1.60 -6 6 0 4.41 0.98 5 -6 0 8.00 0.90 5 -6 0 8.91 1.41 5 -6 0 10.59 1.89 -5 6 0 8.36 0.91 -5 6 0 6.82 0.93 4 -6 0 20.10 1.71 4 -6 0 22.68 2.90 4 -6 0 18.13 2.07 4 -6 0 14.15 1.63 -4 6 0 14.82 1.67 -4 6 0 18.40 1.68 3 -6 0 1.59 0.37 3 -6 0 2.83 0.50 3 -6 0 0.49 0.99 3 -6 0 1.32 0.76 -3 6 0 2.41 0.47 -3 6 0 2.09 0.45 2 -6 0 21.58 1.89 2 -6 0 22.84 2.29 2 -6 0 16.37 1.80 2 -6 0 20.52 2.09 -2 6 0 20.23 1.88 -2 6 0 17.54 1.84 1 -6 0 28.34 2.61 1 -6 0 24.28 2.46 1 -6 0 28.24 2.70 1 -6 0 28.82 2.52 -1 6 0 28.83 2.52 -1 6 0 22.95 2.46 0 -6 0 3.42 0.51 0 -6 0 2.91 0.42 0 -6 0 3.01 0.51 0 6 0 2.84 0.52 0 6 0 5.35 0.59 0 6 0 2.42 0.41 -1 -6 0 0.65 0.25 -1 -6 0 0.89 0.30 1 6 0 0.41 0.24 1 6 0 0.99 0.30 -2 -6 0 97.20 8.96 -2 -6 0 104.74 8.99 2 6 0 102.44 8.98 2 6 0 91.25 8.94 -3 -6 0 36.78 3.54 -3 -6 0 38.62 3.47 3 6 0 41.25 3.55 3 6 0 35.33 3.44 3 6 0 35.18 3.44 -4 -6 0 116.22 10.50 -4 -6 0 114.02 10.64 -4 -6 0 118.68 10.52 4 6 0 115.84 10.52 4 6 0 122.67 10.69 4 6 0 108.27 10.51 -5 -6 0 49.58 4.64 -5 -6 0 51.68 4.64 -5 -6 0 50.72 4.87 5 6 0 51.22 4.66 5 6 0 50.44 4.90 5 6 0 48.51 4.66 -6 -6 0 29.79 3.30 -6 -6 0 30.74 2.94 -6 -6 0 32.26 2.96 6 6 0 31.21 2.99 6 6 0 33.43 3.38 6 6 0 30.06 2.95 -7 -6 0 1.00 0.88 -7 -6 0 1.00 0.42 -7 -6 0 0.80 0.41 7 6 0 0.44 0.43 7 6 0 0.61 0.41 -8 -6 0 3.37 0.64 -8 -6 0 3.81 1.13 -8 -6 0 4.20 0.61 8 6 0 4.76 0.67 8 6 0 3.55 0.68 8 6 0 4.07 1.29 -9 -6 0 0.35 0.36 -9 -6 0 0.35 0.93 -9 -6 0 0.77 0.38 9 6 0 0.67 0.39 9 6 0 1.58 1.08 9 6 0 0.71 0.43 -10 -6 0 29.88 2.93 -10 -6 0 35.29 3.10 -10 -6 0 28.42 3.55 10 6 0 28.28 2.95 10 6 0 35.94 3.23 10 6 0 26.56 3.66 -11 -6 0 44.49 4.04 -11 -6 0 35.11 4.53 11 6 0 44.83 4.23 11 6 0 43.59 4.16 11 6 0 39.28 4.76 11 6 0 39.31 3.90 -12 -6 0 35.78 3.71 -12 -6 0 35.13 4.42 12 6 0 41.84 3.89 12 6 0 34.32 4.60 12 6 0 39.72 4.41 -13 -6 0 9.34 1.33 13 6 0 8.09 2.47 13 6 0 9.43 1.49 13 6 0 8.97 2.13 -14 -6 0 2.59 0.81 14 6 0 1.19 0.85 14 6 0 2.07 1.76 14 6 0 7.32 2.02 -15 -6 0 0.52 0.70 15 6 0 0.43 0.82 15 6 0 2.43 1.78 -16 -6 0 0.42 0.72 16 6 0 1.55 1.88 16 6 0 1.44 0.88 -17 -6 0 3.95 0.97 -18 -6 0 6.49 1.26 18 6 0 5.76 2.71 -19 -6 0 4.24 1.08 15 -7 0 6.17 1.08 -15 7 0 4.72 1.15 14 -7 0 17.19 1.89 14 -7 0 12.83 3.39 -14 7 0 13.21 2.47 13 -7 0 -2.30 1.64 13 -7 0 0.63 0.66 -13 7 0 -0.03 0.69 12 -7 0 47.69 4.54 12 -7 0 40.44 5.96 -12 7 0 48.62 4.67 11 -7 0 1.92 0.70 11 -7 0 -0.12 1.71 -11 7 0 0.67 0.73 10 -7 0 30.24 4.90 10 -7 0 31.82 3.08 10 -7 0 29.44 3.88 -10 7 0 30.48 3.20 9 -7 0 17.41 3.28 9 -7 0 19.91 2.11 9 -7 0 18.97 2.82 -9 7 0 21.25 2.24 8 -7 0 58.40 6.52 8 -7 0 60.59 5.72 8 -7 0 57.69 6.03 -8 7 0 58.14 5.59 7 -7 0 72.17 7.71 7 -7 0 72.05 7.30 7 -7 0 73.72 6.86 -7 7 0 77.78 6.96 6 -7 0 2.53 0.52 6 -7 0 2.85 0.59 6 -7 0 0.10 1.14 6 -7 0 4.32 1.11 -6 7 0 3.03 0.71 5 -7 0 93.13 7.81 5 -7 0 97.44 8.48 5 -7 0 73.95 7.76 5 -7 0 79.65 8.26 -5 7 0 87.71 7.80 4 -7 0 1.30 0.81 4 -7 0 1.15 0.43 4 -7 0 0.97 1.00 4 -7 0 0.57 0.32 -4 7 0 0.54 0.36 -4 7 0 0.86 0.39 3 -7 0 151.21 15.79 3 -7 0 191.93 16.24 3 -7 0 193.67 15.86 3 -7 0 180.48 16.04 -3 7 0 153.92 15.82 -3 7 0 185.57 15.86 2 -7 0 21.49 2.51 2 -7 0 24.28 2.32 2 -7 0 25.82 2.11 2 -7 0 17.14 1.99 -2 7 0 23.28 2.09 -2 7 0 18.70 2.03 1 -7 0 26.34 2.72 1 -7 0 33.51 3.03 1 -7 0 31.53 2.89 1 -7 0 33.48 2.80 -1 7 0 23.79 2.72 -1 7 0 30.64 2.78 0 -7 0 59.45 6.34 0 -7 0 77.42 6.42 0 -7 0 76.79 6.41 0 7 0 74.70 6.40 0 7 0 62.58 6.34 0 7 0 69.84 6.42 -1 -7 0 7.74 0.90 -1 -7 0 6.76 0.84 1 7 0 7.19 0.84 1 7 0 8.96 0.90 -2 -7 0 80.56 6.77 -2 -7 0 69.72 6.73 2 7 0 70.18 6.71 2 7 0 75.38 6.76 -3 -7 0 7.95 0.88 3 7 0 6.74 0.81 3 7 0 7.17 0.86 3 7 0 7.57 0.92 3 7 0 7.14 0.82 -4 -7 0 201.35 17.31 -4 -7 0 193.40 17.40 4 7 0 176.91 17.28 4 7 0 174.40 17.28 4 7 0 198.33 17.31 4 7 0 204.32 17.44 -5 -7 0 5.58 0.76 -5 -7 0 5.68 0.75 -5 -7 0 4.40 0.99 5 7 0 4.53 1.04 5 7 0 3.92 0.65 5 7 0 5.04 0.71 -6 -7 0 63.22 5.82 -6 -7 0 66.72 6.14 -6 -7 0 65.29 5.83 6 7 0 62.58 5.84 6 7 0 61.30 5.85 6 7 0 60.34 6.15 -7 -7 0 49.31 5.07 -7 -7 0 51.47 4.75 -7 -7 0 50.72 4.69 7 7 0 48.32 4.72 7 7 0 49.41 5.11 7 7 0 52.20 4.70 -8 -7 0 11.23 1.32 -8 -7 0 11.16 1.24 -8 -7 0 11.41 1.84 8 7 0 9.92 1.29 8 7 0 10.44 1.24 8 7 0 13.07 2.03 -9 -7 0 102.09 8.80 -9 -7 0 92.65 8.81 -9 -7 0 91.60 9.49 9 7 0 94.03 8.87 9 7 0 93.37 9.36 9 7 0 100.65 8.83 -10 -7 0 1.86 1.04 -10 -7 0 2.11 0.67 -10 -7 0 1.42 0.48 10 7 0 1.66 0.49 10 7 0 2.89 0.88 10 7 0 1.34 1.11 -11 -7 0 25.56 2.62 -11 -7 0 28.32 2.79 -11 -7 0 26.81 3.40 11 7 0 25.84 2.66 11 7 0 30.16 2.95 11 7 0 25.26 3.82 -12 -7 0 15.69 1.79 -12 -7 0 14.98 2.41 12 7 0 17.02 2.01 12 7 0 14.24 1.61 12 7 0 12.67 2.74 12 7 0 13.50 1.63 -13 -7 0 0.44 0.67 13 7 0 -0.25 0.46 13 7 0 -0.45 0.74 13 7 0 -1.02 1.21 13 7 0 0.83 0.58 14 7 0 54.33 5.28 14 7 0 58.38 5.59 14 7 0 59.36 6.22 14 7 0 53.36 6.49 -15 -7 0 2.34 0.82 15 7 0 1.00 0.89 15 7 0 2.27 1.94 -16 -7 0 39.01 4.11 16 7 0 41.03 4.29 16 7 0 47.96 5.77 -17 -7 0 -0.16 0.75 17 7 0 -0.19 1.72 -18 -7 0 6.54 1.25 18 7 0 4.62 2.31 -19 -7 0 10.98 1.71 -15 8 0 0.52 0.84 14 -8 0 11.84 3.64 -14 8 0 17.10 2.29 13 -8 0 -0.08 2.36 13 -8 0 1.97 0.73 -13 8 0 -0.28 0.73 12 -8 0 12.46 1.62 12 -8 0 9.57 2.93 -12 8 0 14.49 1.79 11 -8 0 0.81 2.11 11 -8 0 -0.06 0.60 -11 8 0 0.21 0.71 10 -8 0 0.75 1.38 10 -8 0 0.69 0.60 10 -8 0 0.77 1.61 -10 8 0 0.32 0.69 9 -8 0 18.71 2.80 9 -8 0 17.55 2.00 -9 8 0 20.29 2.17 8 -8 0 2.20 1.26 8 -8 0 2.49 0.67 8 -8 0 -0.73 1.54 -8 8 0 2.77 0.77 7 -8 0 87.81 8.61 7 -8 0 85.56 9.00 7 -8 0 92.79 8.24 -7 8 0 86.62 8.24 6 -8 0 0.32 1.30 6 -8 0 1.25 0.96 6 -8 0 0.39 0.43 6 -8 0 -0.21 0.45 -6 8 0 0.13 0.36 -6 8 0 0.56 0.56 5 -8 0 62.44 6.49 5 -8 0 61.63 6.20 5 -8 0 67.32 5.87 5 -8 0 62.33 5.86 -5 8 0 66.60 5.94 -5 8 0 58.87 5.84 4 -8 0 0.63 1.04 4 -8 0 0.34 0.41 4 -8 0 0.62 0.76 4 -8 0 0.74 0.34 -4 8 0 0.76 0.43 -4 8 0 1.32 0.43 3 -8 0 2.90 0.56 3 -8 0 2.00 0.43 3 -8 0 3.98 1.16 3 -8 0 2.06 0.81 -3 8 0 1.46 0.44 -3 8 0 2.52 0.51 2 -8 0 58.25 5.36 2 -8 0 56.43 5.15 2 -8 0 46.83 4.94 2 -8 0 60.80 5.02 -2 8 0 48.28 4.96 -2 8 0 57.50 5.02 1 -8 0 1.82 0.86 1 -8 0 1.44 0.40 1 -8 0 1.67 0.66 1 -8 0 1.51 0.52 -1 8 0 1.77 0.52 -1 8 0 0.67 0.41 0 -8 0 38.45 3.92 0 -8 0 45.35 4.00 0 -8 0 49.46 4.03 0 8 0 37.37 3.91 0 8 0 42.89 3.98 -1 -8 0 63.05 5.28 -1 -8 0 51.30 5.20 1 8 0 63.47 5.26 1 8 0 51.41 5.19 -2 -8 0 26.91 2.58 -2 -8 0 23.62 2.81 2 8 0 29.02 2.61 2 8 0 26.75 2.55 3 8 0 10.72 1.14 3 8 0 9.99 1.08 3 8 0 9.14 1.06 -4 -8 0 26.37 2.33 -4 -8 0 24.14 2.42 4 8 0 21.71 2.24 4 8 0 20.60 2.23 4 8 0 22.34 2.28 4 8 0 26.17 2.43 -5 -8 0 199.64 18.55 -5 -8 0 214.56 18.43 5 8 0 180.93 18.38 5 8 0 209.26 18.43 5 8 0 219.07 18.62 5 8 0 198.37 18.40 -6 -8 0 10.29 1.21 -6 -8 0 12.14 1.30 -6 -8 0 10.86 1.61 6 8 0 9.69 1.22 6 8 0 12.74 1.79 6 8 0 10.19 1.24 -7 -8 0 57.54 6.06 -7 -8 0 63.75 5.75 -7 -8 0 59.85 5.75 7 8 0 66.45 5.78 7 8 0 61.97 6.14 -8 -8 0 0.18 0.82 -8 -8 0 0.15 0.36 -8 -8 0 -0.31 0.37 8 8 0 0.06 0.80 8 8 0 0.29 0.41 8 8 0 -0.60 0.33 -9 -8 0 14.06 1.50 -9 -8 0 12.92 1.50 -9 -8 0 17.94 2.80 9 8 0 15.61 2.27 9 8 0 14.37 1.53 9 8 0 13.69 1.57 -10 -8 0 26.43 3.32 -10 -8 0 25.66 2.71 -10 -8 0 29.74 2.86 10 8 0 33.73 3.03 10 8 0 27.34 3.44 10 8 0 26.31 2.75 -11 -8 0 4.70 0.95 -11 -8 0 5.80 0.84 -11 -8 0 3.98 1.38 11 8 0 5.45 1.62 11 8 0 5.92 0.91 11 8 0 6.68 1.20 -12 -8 0 16.49 2.73 -12 -8 0 17.75 1.99 -12 -8 0 21.44 2.21 12 8 0 18.71 3.18 12 8 0 22.63 2.41 12 8 0 18.96 2.08 -13 -8 0 36.04 3.42 13 8 0 33.22 4.45 13 8 0 29.85 3.39 13 8 0 36.08 3.61 13 8 0 33.39 4.12 13 8 0 31.40 3.25 -14 -8 0 31.24 3.20 14 8 0 36.00 4.12 14 8 0 31.34 3.52 14 8 0 28.36 3.00 14 8 0 29.44 4.54 -15 -8 0 1.76 0.82 15 8 0 -1.17 1.30 15 8 0 3.15 1.53 15 8 0 0.99 0.91 -16 -8 0 1.47 0.81 16 8 0 1.02 1.19 16 8 0 3.14 1.93 -17 -8 0 7.13 1.25 17 8 0 4.17 2.34 -18 -8 0 0.46 0.85 18 8 0 1.40 1.76 14 -9 0 0.28 0.80 14 -9 0 1.34 4.17 -14 9 0 -1.40 0.71 13 -9 0 2.82 0.79 13 -9 0 4.95 2.68 -13 9 0 0.91 0.81 12 -9 0 20.60 4.05 12 -9 0 19.15 2.13 -12 9 0 19.21 2.30 11 -9 0 1.52 0.68 11 -9 0 0.61 1.91 -11 9 0 0.89 0.79 10 -9 0 55.11 5.23 10 -9 0 52.11 6.57 -10 9 0 56.63 5.38 9 -9 0 0.11 1.55 9 -9 0 0.05 1.51 9 -9 0 -0.18 0.54 -9 9 0 0.40 0.64 8 -9 0 22.22 3.84 8 -9 0 28.23 3.61 8 -9 0 31.25 2.90 -8 9 0 29.37 3.02 7 -9 0 2.04 1.66 7 -9 0 -0.33 1.12 7 -9 0 1.39 0.57 -7 9 0 1.00 0.66 6 -9 0 5.00 0.86 6 -9 0 4.51 1.80 6 -9 0 6.97 0.99 6 -9 0 5.03 1.38 -6 9 0 5.59 0.82 -6 9 0 6.05 1.01 5 -9 0 55.77 5.67 5 -9 0 60.48 5.34 5 -9 0 55.76 6.00 5 -9 0 57.51 5.34 -5 9 0 56.59 5.41 -5 9 0 55.92 5.33 4 -9 0 0.89 0.47 4 -9 0 0.69 0.77 4 -9 0 0.57 1.03 4 -9 0 0.85 0.48 -4 9 0 0.73 0.52 -4 9 0 0.50 0.42 3 -9 0 100.78 8.92 3 -9 0 108.07 8.76 3 -9 0 82.87 8.66 -3 9 0 84.20 8.69 -3 9 0 106.01 8.75 2 -9 0 12.67 1.60 2 -9 0 14.71 1.41 2 -9 0 11.44 1.28 2 -9 0 16.36 1.98 -2 9 0 13.26 1.38 -2 9 0 9.79 1.30 1 -9 0 60.71 5.60 1 -9 0 59.82 5.45 1 -9 0 61.88 5.39 1 -9 0 50.38 5.30 -1 9 0 58.34 5.38 0 -9 0 10.35 1.29 0 -9 0 13.93 1.42 0 -9 0 11.94 1.60 0 -9 0 13.42 1.47 0 9 0 12.53 1.38 -1 -9 0 20.73 2.23 -1 -9 0 24.05 2.31 1 9 0 24.45 2.29 -2 -9 0 135.00 13.24 -2 -9 0 154.69 13.29 2 9 0 138.88 13.21 2 9 0 156.23 13.28 -3 -9 0 17.38 1.63 3 9 0 13.91 1.51 3 9 0 16.13 1.59 3 9 0 12.83 1.51 -4 -9 0 157.79 12.98 4 9 0 129.66 12.90 4 9 0 137.83 12.91 4 9 0 145.95 12.96 -5 -9 0 21.88 2.36 -5 -9 0 22.58 2.15 5 9 0 21.53 2.14 5 9 0 18.80 2.08 5 9 0 23.60 2.40 5 9 0 19.93 2.09 -6 -9 0 32.23 3.06 -6 -9 0 33.35 3.34 6 9 0 36.07 3.42 6 9 0 26.81 3.28 6 9 0 30.47 3.03 6 9 0 31.64 3.07 -7 -9 0 1.78 0.51 -7 -9 0 1.54 0.91 -7 -9 0 1.91 0.54 7 9 0 1.84 0.54 7 9 0 2.62 0.97 7 9 0 2.28 0.54 -8 -9 0 2.81 0.57 -8 -9 0 3.44 0.64 -8 -9 0 1.83 1.03 8 9 0 1.96 0.56 8 9 0 3.10 0.63 8 9 0 4.90 1.27 -9 -9 0 57.62 5.44 -9 -9 0 59.82 5.92 -9 -9 0 59.82 5.44 9 9 0 62.54 5.82 9 9 0 58.34 5.98 9 9 0 54.90 5.49 -10 -9 0 1.17 0.63 -10 -9 0 -0.37 0.42 -10 -9 0 -0.19 0.98 10 9 0 -0.22 1.02 10 9 0 1.03 0.73 10 9 0 0.34 0.47 -11 -9 0 101.55 8.51 -11 -9 0 87.93 8.37 -11 -9 0 81.43 8.89 11 9 0 84.73 9.07 11 9 0 108.57 8.68 11 9 0 81.89 8.40 -12 -9 0 6.98 1.17 -12 -9 0 8.32 1.08 -12 -9 0 9.57 2.08 12 9 0 7.79 1.39 12 9 0 6.85 1.14 12 9 0 8.37 2.05 -13 -9 0 37.83 3.66 13 9 0 33.64 3.53 13 9 0 35.69 4.28 13 9 0 36.59 3.85 13 9 0 35.52 4.59 -14 -9 0 13.74 1.75 14 9 0 15.43 3.12 14 9 0 9.84 2.71 14 9 0 12.99 1.58 14 9 0 14.47 1.98 14 9 0 13.45 1.67 -15 -9 0 -0.15 0.69 15 9 0 -0.11 0.79 15 9 0 -1.00 0.51 15 9 0 1.68 1.43 15 9 0 -0.30 1.50 15 9 0 0.23 0.62 -16 -9 0 39.70 4.04 16 9 0 42.91 3.87 16 9 0 30.66 5.27 -17 -9 0 0.24 0.78 17 9 0 1.26 1.77 -18 -9 0 21.09 2.49 18 9 0 19.93 3.88 -19 -9 0 -2.46 0.76 13 -10 0 -0.82 2.00 13 -10 0 -0.15 0.82 12 -10 0 39.48 3.99 12 -10 0 33.63 6.04 -12 10 0 44.77 4.19 11 -10 0 0.03 1.78 11 -10 0 -0.08 0.62 -11 10 0 -0.53 0.70 10 -10 0 29.76 2.96 10 -10 0 27.16 4.77 -10 10 0 29.38 3.14 9 -10 0 19.96 2.09 9 -10 0 16.12 3.28 9 -10 0 16.06 2.78 -9 10 0 20.59 2.26 8 -10 0 2.20 0.69 8 -10 0 -0.74 1.49 8 -10 0 2.15 1.30 -8 10 0 1.45 0.76 7 -10 0 29.38 3.70 7 -10 0 32.86 3.15 7 -10 0 32.64 4.26 7 -10 0 30.12 3.10 -7 10 0 31.71 3.09 -7 10 0 34.34 3.28 6 -10 0 5.64 0.90 6 -10 0 4.53 1.33 6 -10 0 6.83 2.01 6 -10 0 6.90 0.95 -6 10 0 5.80 1.00 -6 10 0 4.96 0.85 5 -10 0 95.90 8.79 5 -10 0 95.49 9.47 5 -10 0 97.34 9.11 -5 10 0 99.07 8.87 -5 10 0 90.34 8.78 4 -10 0 -0.13 0.78 4 -10 0 0.13 0.50 4 -10 0 0.24 0.49 4 -10 0 -0.07 1.05 -4 10 0 0.82 0.47 -4 10 0 0.37 0.53 3 -10 0 57.91 5.82 3 -10 0 56.62 5.39 3 -10 0 55.20 5.54 3 -10 0 59.30 5.38 -3 10 0 58.46 5.39 -3 10 0 57.59 5.42 2 -10 0 40.82 4.06 2 -10 0 43.56 3.73 2 -10 0 34.77 3.61 2 -10 0 42.82 3.85 -2 10 0 32.40 3.63 -2 10 0 43.98 3.72 1 -10 0 4.59 1.12 1 -10 0 6.60 0.86 1 -10 0 6.05 0.92 1 -10 0 4.81 0.68 -1 10 0 3.79 0.66 -1 10 0 6.08 0.85 0 -10 0 99.85 10.13 0 -10 0 116.77 10.30 0 -10 0 125.87 10.24 0 -10 0 121.21 10.22 0 10 0 94.83 10.11 0 10 0 113.79 10.20 -1 -10 0 1.75 0.50 -1 -10 0 2.41 0.65 1 10 0 1.79 0.48 1 10 0 1.66 0.50 -2 -10 0 49.39 4.92 -2 -10 0 57.10 4.98 2 10 0 58.12 4.97 2 10 0 49.02 4.89 -3 -10 0 0.52 0.55 3 10 0 0.53 0.41 3 10 0 0.96 0.48 3 10 0 0.16 0.38 -4 -10 0 78.06 6.64 4 10 0 67.14 6.55 4 10 0 67.11 6.56 4 10 0 75.81 6.72 -5 -10 0 37.37 3.35 -5 -10 0 34.45 3.45 5 10 0 35.51 3.44 5 10 0 31.45 3.26 -6 -10 0 -0.45 0.42 -6 -10 0 -0.16 0.67 6 10 0 0.38 0.40 6 10 0 0.02 0.39 6 10 0 1.39 0.77 6 10 0 0.15 0.39 -7 -10 0 55.55 5.30 -7 -10 0 55.69 5.04 7 10 0 58.08 5.38 7 10 0 50.16 5.02 7 10 0 47.24 4.98 7 10 0 58.24 5.05 -8 -10 0 -0.41 0.78 -8 -10 0 0.06 0.43 8 10 0 -0.42 0.84 8 10 0 0.05 0.40 8 10 0 -0.15 0.38 8 10 0 -0.04 0.40 -9 -10 0 59.31 4.99 -9 -10 0 50.07 5.29 -9 -10 0 49.98 4.87 9 10 0 56.90 5.09 9 10 0 47.63 5.35 9 10 0 47.06 4.88 -10 -10 0 0.88 1.10 -10 -10 0 -0.19 0.62 -10 -10 0 1.04 0.51 10 10 0 0.36 0.66 10 10 0 0.09 0.47 10 10 0 -0.39 0.93 -11 -10 0 44.04 5.06 -11 -10 0 45.45 4.46 -11 -10 0 51.97 4.61 11 10 0 52.68 4.77 11 10 0 45.78 5.19 11 10 0 42.77 4.50 -12 -10 0 45.20 4.89 -12 -10 0 45.25 4.20 -12 -10 0 39.64 4.05 12 10 0 40.13 4.91 12 10 0 38.12 4.10 12 10 0 48.61 4.42 -13 -10 0 3.72 0.79 -13 -10 0 3.83 1.04 13 10 0 4.47 1.61 13 10 0 4.85 1.24 13 10 0 5.00 1.79 13 10 0 3.07 0.85 -14 -10 0 61.74 5.76 14 10 0 57.99 5.63 14 10 0 62.51 7.62 14 10 0 52.34 5.65 14 10 0 58.33 6.68 14 10 0 69.22 6.02 -15 -10 0 0.34 0.76 15 10 0 -0.91 1.22 15 10 0 -1.06 0.60 15 10 0 0.19 1.45 15 10 0 0.21 0.58 15 10 0 0.26 0.91 -16 -10 0 22.63 2.46 16 10 0 13.40 3.31 16 10 0 22.15 2.26 16 10 0 20.93 2.31 -17 -10 0 1.76 0.89 17 10 0 1.96 0.67 17 10 0 -0.24 1.56 -18 -10 0 9.46 1.48 18 10 0 8.35 2.95 -19 -10 0 3.98 1.14 19 10 0 3.79 2.65 13 -11 0 4.88 2.72 -13 11 0 6.41 1.27 12 -11 0 -0.22 0.66 -12 11 0 1.06 0.87 11 -11 0 1.19 2.04 11 -11 0 -0.12 0.67 -11 11 0 -0.62 0.71 10 -11 0 9.79 3.08 10 -11 0 11.43 1.44 -10 11 0 11.05 1.57 9 -11 0 6.59 1.87 9 -11 0 6.92 2.28 9 -11 0 8.44 1.18 -9 11 0 8.12 1.31 8 -11 0 15.15 2.51 8 -11 0 16.28 1.74 -8 11 0 12.38 1.80 7 -11 0 0.76 0.62 7 -11 0 -1.27 1.07 7 -11 0 0.76 0.61 7 -11 0 3.65 1.82 -7 11 0 1.55 0.73 6 -11 0 32.22 3.12 6 -11 0 32.77 3.64 6 -11 0 30.31 4.08 6 -11 0 31.14 3.12 -6 11 0 30.76 3.22 5 -11 0 -0.71 0.90 5 -11 0 -0.53 1.36 5 -11 0 -0.49 0.59 5 -11 0 0.85 0.57 -5 11 0 0.72 0.54 -5 11 0 0.03 0.65 4 -11 0 1.19 0.89 4 -11 0 1.51 0.63 4 -11 0 1.82 0.63 4 -11 0 0.90 1.20 -4 11 0 0.89 0.64 -4 11 0 2.17 0.59 3 -11 0 29.22 3.27 3 -11 0 30.44 3.10 3 -11 0 32.81 3.63 -3 11 0 32.13 3.15 -3 11 0 33.34 3.10 2 -11 0 16.91 1.67 2 -11 0 17.03 1.84 2 -11 0 15.68 2.17 2 -11 0 14.00 1.67 -2 11 0 13.02 1.63 -2 11 0 14.05 1.71 1 -11 0 43.78 4.61 1 -11 0 58.50 4.75 1 -11 0 54.34 4.96 1 -11 0 54.89 4.79 -1 11 0 50.11 4.71 -1 11 0 43.27 4.62 0 -11 0 4.24 0.74 0 -11 0 2.26 0.54 0 -11 0 3.04 0.91 0 -11 0 2.68 0.72 0 11 0 4.33 0.74 0 11 0 2.97 0.57 -1 -11 0 2.53 0.63 -1 -11 0 1.44 0.46 1 11 0 0.56 0.41 1 11 0 2.16 0.52 -2 -11 0 0.37 0.41 -2 -11 0 0.04 0.44 2 11 0 0.74 0.45 2 11 0 -0.51 0.39 -3 -11 0 -0.01 0.50 3 11 0 -0.39 0.36 3 11 0 -0.16 0.38 -4 -11 0 8.90 1.05 4 11 0 7.39 0.93 4 11 0 6.73 0.92 4 11 0 7.48 1.03 -5 -11 0 3.04 0.70 5 11 0 3.00 0.59 5 11 0 3.66 0.74 5 11 0 2.90 0.59 -6 -11 0 40.25 3.58 -6 -11 0 37.35 3.71 6 11 0 33.68 3.49 6 11 0 33.18 3.51 6 11 0 40.17 3.75 6 11 0 38.63 3.57 -7 -11 0 17.64 1.82 -7 -11 0 19.14 2.14 7 11 0 16.99 1.80 7 11 0 15.87 1.77 7 11 0 17.41 2.15 7 11 0 14.65 1.73 -8 -11 0 26.20 2.66 -8 -11 0 21.33 2.17 8 11 0 17.81 2.10 8 11 0 21.84 2.80 8 11 0 22.35 2.19 8 11 0 20.18 2.16 -9 -11 0 2.52 0.67 -9 -11 0 3.06 1.11 9 11 0 2.57 1.10 9 11 0 2.98 0.79 9 11 0 2.05 0.66 9 11 0 2.14 0.79 -10 -11 0 -0.67 0.46 -10 -11 0 -0.33 1.04 -10 -11 0 0.13 0.65 10 11 0 1.07 0.75 10 11 0 0.43 0.52 10 11 0 0.07 1.00 -11 -11 0 28.92 4.02 -11 -11 0 43.32 3.65 -11 -11 0 34.07 3.46 11 11 0 32.44 3.51 11 11 0 42.16 3.79 11 11 0 30.23 4.15 -12 -11 0 9.30 1.34 -12 -11 0 7.37 1.88 -12 -11 0 7.38 1.13 12 11 0 6.73 1.43 12 11 0 6.39 1.16 12 11 0 9.72 2.14 -13 -11 0 9.62 1.27 -13 -11 0 8.02 1.35 13 11 0 11.85 2.47 13 11 0 10.44 1.61 13 11 0 10.59 1.41 13 11 0 7.39 1.95 -14 -11 0 1.27 0.90 -14 -11 0 -0.37 0.56 14 11 0 0.82 1.45 14 11 0 -0.08 0.84 14 11 0 -1.05 1.15 14 11 0 -0.63 0.61 -15 -11 0 0.19 0.83 15 11 0 1.22 0.64 15 11 0 0.14 0.70 15 11 0 -0.14 1.49 15 11 0 0.04 1.40 -16 -11 0 13.31 1.78 16 11 0 12.45 1.57 16 11 0 13.41 3.01 16 11 0 12.36 1.68 -17 -11 0 1.12 0.91 17 11 0 1.67 1.76 17 11 0 0.33 0.72 17 11 0 2.07 0.76 -18 -11 0 12.54 1.85 18 11 0 14.21 1.61 18 11 0 13.52 1.70 18 11 0 6.54 2.98 -19 -11 0 3.97 1.12 19 11 0 2.65 1.98 12 -12 0 23.79 4.55 -12 12 0 26.76 3.21 11 -12 0 0.51 2.23 11 -12 0 0.22 0.68 -11 12 0 1.00 0.81 10 -12 0 46.25 6.08 10 -12 0 45.20 4.53 -10 12 0 48.91 4.70 9 -12 0 -0.27 1.70 9 -12 0 -0.30 1.16 9 -12 0 0.31 0.65 -9 12 0 0.74 0.76 8 -12 0 11.96 2.34 8 -12 0 11.99 2.81 8 -12 0 13.73 1.72 -8 12 0 16.76 1.90 7 -12 0 9.92 1.34 7 -12 0 12.06 1.42 7 -12 0 11.13 2.60 7 -12 0 10.94 2.03 -7 12 0 9.80 1.51 -7 12 0 9.94 1.32 6 -12 0 0.44 1.44 6 -12 0 0.41 1.09 6 -12 0 0.82 0.67 6 -12 0 2.15 0.74 -6 12 0 0.42 0.73 -6 12 0 1.39 0.65 5 -12 0 66.72 5.97 5 -12 0 62.13 6.28 5 -12 0 63.16 5.95 5 -12 0 61.04 6.72 -5 12 0 65.18 6.04 -5 12 0 60.63 5.95 4 -12 0 1.43 0.92 4 -12 0 0.18 0.64 4 -12 0 0.61 1.28 4 -12 0 0.92 0.63 -4 12 0 -0.08 0.51 -4 12 0 -0.13 0.62 3 -12 0 103.08 9.99 3 -12 0 110.44 9.54 3 -12 0 97.77 9.67 3 -12 0 103.71 9.56 -3 12 0 99.72 9.55 -3 12 0 105.86 9.58 2 -12 0 0.61 0.68 2 -12 0 -0.18 0.53 2 -12 0 -0.59 0.94 2 -12 0 0.18 0.54 -2 12 0 -0.04 0.45 -2 12 0 0.77 0.62 1 -12 0 18.83 2.50 1 -12 0 20.85 2.21 1 -12 0 20.61 2.19 1 -12 0 21.58 2.28 -1 12 0 21.28 2.19 -1 12 0 22.31 2.23 0 -12 0 83.72 8.27 0 -12 0 84.63 8.37 0 -12 0 89.10 8.29 0 -12 0 100.71 8.30 0 12 0 80.99 8.25 0 12 0 96.77 8.28 -1 -12 0 1.40 0.58 -1 -12 0 1.24 0.49 1 12 0 1.61 0.52 1 12 0 1.52 0.50 -2 -12 0 144.28 11.69 -2 -12 0 120.08 11.61 2 12 0 132.82 11.66 2 12 0 115.39 11.57 -3 -12 0 0.94 0.51 3 12 0 0.33 0.45 3 12 0 0.78 0.44 4 12 0 65.53 6.49 4 12 0 79.64 6.58 4 12 0 67.99 6.48 -5 -12 0 17.75 1.78 5 12 0 14.60 1.67 5 12 0 16.40 1.74 5 12 0 15.83 1.69 -6 -12 0 18.81 1.83 -6 -12 0 18.14 1.94 6 12 0 13.77 1.71 6 12 0 16.25 1.77 6 12 0 15.70 1.69 -7 -12 0 91.68 8.25 -7 -12 0 95.94 8.41 7 12 0 99.65 8.48 7 12 0 86.58 8.24 7 12 0 81.56 8.18 7 12 0 81.60 8.20 -8 -12 0 1.00 0.56 -8 -12 0 0.80 0.88 8 12 0 1.28 0.94 8 12 0 0.84 0.57 8 12 0 -0.04 0.62 8 12 0 0.90 0.75 -9 -12 0 50.94 4.88 -9 -12 0 47.68 5.21 9 12 0 55.79 4.98 9 12 0 56.99 5.07 9 12 0 49.01 4.89 9 12 0 46.44 5.28 -10 -12 0 0.49 0.56 -10 -12 0 1.66 1.31 10 12 0 0.40 0.73 10 12 0 2.33 1.27 10 12 0 0.39 0.57 10 12 0 0.28 0.78 -11 -12 0 59.08 6.02 -11 -12 0 60.99 6.54 11 12 0 74.51 6.35 11 12 0 62.30 6.09 11 12 0 65.50 6.17 11 12 0 65.44 6.72 -12 -12 0 11.01 1.51 -12 -12 0 12.85 2.52 -12 -12 0 11.99 1.66 12 12 0 10.77 2.36 12 12 0 12.77 1.65 12 12 0 15.77 2.79 -13 -12 0 1.82 0.67 -13 -12 0 1.67 0.81 13 12 0 1.28 0.75 13 12 0 -0.81 1.15 13 12 0 1.14 0.98 13 12 0 2.15 1.55 -14 -12 0 28.67 3.04 -14 -12 0 28.43 2.88 14 12 0 26.54 2.95 14 12 0 26.74 3.62 14 12 0 29.89 3.32 -15 -12 0 0.99 0.86 -15 -12 0 0.84 0.65 15 12 0 0.92 1.35 15 12 0 0.22 0.72 15 12 0 0.49 1.52 16 12 0 44.28 4.59 16 12 0 49.77 5.86 16 12 0 47.08 4.54 -17 -12 0 -0.44 0.80 17 12 0 -0.54 0.58 17 12 0 -0.35 0.76 17 12 0 -2.61 1.27 18 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11.72 1.56 1 -13 0 37.59 3.47 1 -13 0 33.92 3.75 1 -13 0 31.41 3.46 1 -13 0 35.35 3.54 -1 13 0 38.94 3.50 -1 13 0 33.27 3.45 0 -13 0 64.47 6.17 0 -13 0 73.68 6.20 0 -13 0 62.10 6.17 0 13 0 60.24 6.14 0 13 0 67.71 6.16 -1 -13 0 13.20 1.52 -1 -13 0 9.51 1.42 1 13 0 10.94 1.39 1 13 0 11.57 1.42 -2 -13 0 29.72 2.82 -2 -13 0 24.98 2.71 2 13 0 28.06 2.73 2 13 0 24.51 2.68 -3 -13 0 2.38 0.67 3 13 0 1.58 0.57 3 13 0 1.78 0.71 -4 -13 0 1.13 0.56 4 13 0 1.35 0.49 4 13 0 1.16 0.49 4 13 0 1.36 0.47 -5 -13 0 15.16 1.95 5 13 0 20.40 2.07 5 13 0 21.01 2.05 5 13 0 16.41 1.93 -6 -13 0 14.90 1.88 6 13 0 19.49 1.97 6 13 0 16.23 1.86 6 13 0 17.42 1.98 -7 -13 0 58.20 5.88 -7 -13 0 58.14 5.76 7 13 0 60.56 5.90 7 13 0 54.35 5.75 7 13 0 67.52 5.82 7 13 0 68.52 5.89 -8 -13 0 0.98 0.94 -8 -13 0 1.13 0.59 8 13 0 0.78 0.70 8 13 0 -0.19 0.59 8 13 0 1.01 0.57 8 13 0 0.20 0.83 -9 -13 0 3.18 0.84 -9 -13 0 6.33 1.40 9 13 0 3.95 1.02 9 13 0 2.55 0.84 9 13 0 5.80 1.40 9 13 0 2.62 0.74 -10 -13 0 1.21 1.42 -10 -13 0 -0.24 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1.57 -2 -14 0 30.05 3.00 -2 -14 0 26.95 2.91 2 14 0 29.08 2.92 2 14 0 28.23 2.89 -3 -14 0 -0.24 0.59 3 14 0 0.92 0.68 3 14 0 0.15 0.52 3 14 0 0.57 0.61 -4 -14 0 48.94 4.84 4 14 0 50.34 4.87 4 14 0 44.71 4.80 4 14 0 58.21 4.89 -5 -14 0 -0.41 0.58 5 14 0 0.96 0.70 5 14 0 0.07 0.44 5 14 0 -0.03 0.64 -6 -14 0 40.60 4.46 6 14 0 44.84 4.47 6 14 0 51.32 4.60 6 14 0 49.23 4.53 -7 -14 0 4.18 0.86 7 14 0 3.22 0.72 7 14 0 2.66 0.83 7 14 0 2.18 0.85 -8 -14 0 1.94 0.73 -8 -14 0 2.14 0.98 8 14 0 1.97 0.96 8 14 0 1.82 0.65 8 14 0 2.47 0.82 8 14 0 2.16 0.91 -9 -14 0 55.66 5.54 -9 -14 0 48.64 5.26 9 14 0 51.71 5.28 9 14 0 59.19 5.84 9 14 0 61.36 5.47 9 14 0 56.54 5.34 -10 -14 0 16.67 2.18 -10 -14 0 22.09 2.73 10 14 0 22.72 2.48 10 14 0 18.15 2.20 10 14 0 20.63 2.77 -11 -14 0 31.48 3.69 -11 -14 0 26.28 3.04 11 14 0 28.00 3.08 11 14 0 34.81 3.40 11 14 0 31.24 3.20 11 14 0 28.78 3.68 -12 -14 0 0.98 0.71 12 14 0 1.25 1.30 12 14 0 0.68 0.73 12 14 0 1.14 0.88 12 14 0 2.47 1.06 -13 -14 0 28.20 2.99 13 14 0 27.16 3.51 13 14 0 23.57 3.80 13 14 0 29.53 3.20 13 14 0 28.43 3.06 13 14 0 34.95 3.41 -14 -14 0 10.76 1.96 14 14 0 7.16 2.06 14 14 0 10.30 1.67 14 14 0 8.86 1.47 14 14 0 9.98 2.00 -15 -14 0 1.84 0.82 15 14 0 0.76 1.54 15 14 0 1.27 1.41 15 14 0 0.60 1.37 15 14 0 -0.32 0.99 -16 -14 0 34.21 3.46 16 14 0 37.43 3.79 16 14 0 33.46 4.64 16 14 0 33.43 4.20 16 14 0 32.71 3.67 17 14 0 0.25 0.87 17 14 0 -0.06 0.61 17 14 0 0.60 1.49 18 14 0 24.01 3.07 18 14 0 22.72 4.32 18 14 0 29.83 2.98 18 14 0 33.19 3.36 19 14 0 0.91 1.85 19 14 0 -0.90 0.79 19 14 0 0.43 0.74 10 -15 0 17.72 2.36 10 -15 0 18.92 3.87 -10 15 0 23.42 2.52 9 -15 0 3.02 2.31 -9 15 0 1.66 1.04 8 -15 0 1.92 0.77 8 -15 0 0.65 0.78 8 -15 0 4.69 2.26 -8 15 0 2.33 0.72 -8 15 0 1.57 0.87 7 -15 0 16.37 1.82 7 -15 0 11.86 2.24 7 -15 0 12.18 2.77 7 -15 0 15.13 1.81 -7 15 0 12.97 1.72 -7 15 0 15.28 1.94 6 -15 0 -2.95 1.32 6 -15 0 -2.10 0.96 6 -15 0 -0.04 0.68 6 -15 0 0.23 0.68 -6 15 0 -1.28 0.70 -6 15 0 -0.29 0.57 5 -15 0 51.12 4.57 5 -15 0 47.52 5.49 5 -15 0 45.31 4.87 5 -15 0 46.40 4.58 -5 15 0 45.06 4.64 -5 15 0 45.96 4.57 4 -15 0 0.94 0.73 4 -15 0 2.11 0.81 4 -15 0 2.55 1.56 4 -15 0 1.13 1.04 -4 15 0 1.37 0.70 -4 15 0 2.50 0.83 3 -15 0 11.54 1.56 3 -15 0 13.06 1.55 3 -15 0 9.39 2.11 3 -15 0 10.97 1.73 -3 15 0 12.40 1.56 -3 15 0 10.74 1.55 2 -15 0 1.60 0.76 2 -15 0 2.07 1.20 2 -15 0 0.90 0.87 2 -15 0 0.39 0.72 -2 15 0 2.51 0.75 -2 15 0 2.13 0.79 1 -15 0 10.08 1.36 1 -15 0 5.97 1.57 1 -15 0 11.10 1.36 1 -15 0 7.98 1.38 -1 15 0 9.27 1.30 -1 15 0 8.01 1.30 0 -15 0 20.59 2.39 0 -15 0 24.16 2.44 0 15 0 20.56 2.36 0 15 0 22.45 2.41 -1 -15 0 0.04 0.63 -1 -15 0 -0.08 0.70 1 15 0 0.52 0.55 1 15 0 1.03 0.73 -2 -15 0 42.01 3.80 -2 -15 0 32.93 3.66 2 15 0 40.93 3.71 2 15 0 32.72 3.64 -3 -15 0 3.23 0.86 3 15 0 3.70 0.87 3 15 0 4.48 0.96 3 15 0 3.86 0.87 -4 -15 0 20.63 2.62 4 15 0 27.95 2.73 4 15 0 24.83 2.62 4 15 0 27.96 2.75 -5 -15 0 0.37 0.67 5 15 0 0.05 0.46 5 15 0 0.01 0.70 5 15 0 -0.38 0.70 -6 -15 0 0.64 0.67 6 15 0 -0.14 0.52 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39.65 3.53 1 -16 0 35.70 3.59 -1 16 0 31.70 3.45 -1 16 0 36.01 3.50 0 -16 0 3.21 0.94 0 -16 0 3.61 0.92 0 16 0 3.85 0.90 0 16 0 2.65 0.82 -1 -16 0 23.75 2.73 -1 -16 0 29.36 2.84 1 16 0 22.20 2.67 1 16 0 27.11 2.74 -2 -16 0 6.30 1.22 -2 -16 0 11.20 1.47 2 16 0 7.27 1.20 2 16 0 10.32 1.35 -3 -16 0 2.86 0.86 3 16 0 1.87 0.83 3 16 0 2.43 0.84 3 16 0 3.31 0.85 -4 -16 0 55.12 5.73 4 16 0 67.24 5.80 4 16 0 64.59 5.79 4 16 0 52.84 5.70 -5 -16 0 0.65 0.68 5 16 0 -0.07 0.76 5 16 0 0.40 0.77 5 16 0 0.00 0.54 -6 -16 0 33.05 3.86 6 16 0 38.48 3.89 6 16 0 33.24 3.73 6 16 0 45.64 3.87 7 16 0 -0.07 0.53 7 16 0 -0.67 0.72 7 16 0 -0.45 0.76 -8 -16 0 12.78 1.89 8 16 0 18.20 2.04 8 16 0 19.58 2.48 8 16 0 15.89 2.02 -9 -16 0 24.05 2.86 9 16 0 28.86 3.10 9 16 0 27.75 3.11 9 16 0 28.00 2.96 -10 -16 0 3.04 0.89 10 16 0 2.05 1.12 10 16 0 1.38 0.86 10 16 0 2.26 0.82 -11 -16 0 20.16 2.33 11 16 0 19.74 2.85 11 16 0 22.48 2.46 11 16 0 17.02 2.35 11 16 0 21.03 2.78 -12 -16 0 8.33 1.40 12 16 0 8.86 1.92 12 16 0 9.18 1.40 12 16 0 8.02 1.49 12 16 0 7.88 1.63 -13 -16 0 31.10 3.18 13 16 0 29.25 3.31 13 16 0 32.94 3.59 13 16 0 27.61 3.22 13 16 0 28.85 3.87 -14 -16 0 -1.24 0.68 14 16 0 0.31 1.13 14 16 0 -0.68 0.79 14 16 0 0.36 0.95 14 16 0 -0.73 1.19 -15 -16 0 2.89 0.86 15 16 0 -0.85 0.82 15 16 0 0.93 0.93 15 16 0 0.92 1.46 15 16 0 2.29 1.40 -16 -16 0 9.38 1.42 16 16 0 10.36 2.06 16 16 0 7.66 2.30 -17 -16 0 -0.25 0.66 17 16 0 0.64 1.48 17 16 0 0.35 1.01 18 16 0 6.93 2.49 18 16 0 13.75 2.82 18 16 0 10.21 1.46 19 16 0 1.46 2.02 19 16 0 2.43 0.88 8 -17 0 18.47 2.39 8 -17 0 18.62 3.62 -8 17 0 24.69 2.56 -8 17 0 20.00 2.29 7 -17 0 5.16 1.09 7 -17 0 0.70 1.10 7 -17 0 3.75 1.06 7 -17 0 3.91 2.12 -7 17 0 8.11 1.23 -7 17 0 5.00 1.25 6 -17 0 3.48 0.97 6 -17 0 1.33 1.30 6 -17 0 3.42 1.08 6 -17 0 1.63 2.08 -6 17 0 2.69 0.95 5 -17 0 38.62 4.52 5 -17 0 44.76 4.29 5 -17 0 43.41 4.29 5 -17 0 44.18 5.20 -5 17 0 44.19 4.79 4 -17 0 -1.42 0.66 4 -17 0 -0.95 0.98 4 -17 0 -1.21 0.71 4 -17 0 1.17 1.50 -4 17 0 -1.35 0.61 -4 17 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11.83 1.13 7 5 -3 0.85 0.40 7 5 -3 1.28 0.55 7 5 -3 1.40 1.02 -7 -5 3 1.42 1.24 -7 -5 3 1.10 0.38 -7 -5 3 0.79 0.41 6 5 -3 0.73 0.48 6 5 -3 2.29 1.21 6 5 -3 1.13 0.41 -6 -5 3 1.37 0.92 -6 -5 3 0.91 0.43 -6 -5 3 0.69 0.40 5 5 -3 28.50 3.00 5 5 -3 35.00 2.97 5 5 -3 29.25 3.47 -5 -5 3 29.17 2.97 -5 -5 3 30.66 3.48 -5 -5 3 33.75 2.96 4 5 -3 15.94 2.08 4 5 -3 17.13 1.64 4 5 -3 16.21 1.67 -4 -5 3 17.97 1.64 -4 -5 3 14.39 1.62 -4 -5 3 18.33 2.13 3 5 -3 35.09 3.62 3 5 -3 41.05 3.63 3 5 -3 39.23 3.91 -3 -5 3 35.82 3.61 -3 -5 3 40.75 3.95 -3 -5 3 43.56 3.64 2 5 -3 2.73 0.43 2 5 -3 2.05 0.38 2 5 -3 2.82 0.70 -2 -5 3 1.75 0.69 -2 -5 3 2.33 0.37 -2 -5 3 2.18 0.40 1 5 -3 34.42 3.04 1 5 -3 30.52 3.14 1 5 -3 32.23 3.01 -1 -5 3 32.22 3.21 -1 -5 3 32.80 3.00 -1 -5 3 32.25 3.03 0 5 -3 18.96 1.96 0 5 -3 19.00 1.84 0 5 -3 20.55 1.89 0 -5 3 19.19 2.02 0 -5 3 20.67 1.89 -1 5 -3 2.00 0.47 -1 5 -3 1.63 0.26 -1 5 -3 1.63 0.26 -1 5 -3 1.71 0.34 1 -5 3 1.62 0.36 1 -5 3 1.22 0.49 -2 5 -3 103.32 8.80 -2 5 -3 92.22 8.63 -2 5 -3 84.63 8.56 2 -5 3 90.12 8.57 2 -5 3 104.67 8.81 2 -5 3 99.11 8.64 -3 5 -3 61.40 5.81 -3 5 -3 65.12 6.07 3 -5 3 65.47 6.02 3 -5 3 62.32 5.82 -4 5 -3 115.69 10.52 -4 5 -3 109.65 10.21 4 -5 3 109.86 10.43 4 -5 3 114.07 10.22 -5 5 -3 1.48 0.43 -5 5 -3 3.05 1.06 5 -5 3 1.90 0.46 5 -5 3 1.81 0.91 -6 5 -3 16.34 1.70 6 -5 3 17.32 1.73 6 -5 3 19.53 2.63 -7 5 -3 38.02 3.59 7 -5 3 39.14 4.37 7 -5 3 37.23 4.05 7 -5 3 39.05 3.61 8 -5 3 5.01 1.71 8 -5 3 3.96 1.23 8 -5 3 4.97 0.72 9 -5 3 70.42 7.50 10 -5 3 5.25 2.07 10 -5 3 4.53 1.55 11 -5 3 14.16 3.09 11 -5 3 11.78 2.25 12 -5 3 1.06 1.35 12 -5 3 0.89 1.76 13 -5 3 1.25 2.06 14 -5 3 6.36 2.44 15 -5 3 1.13 2.24 16 -5 3 11.63 3.58 -18 -4 3 11.87 1.79 -17 -4 3 0.70 0.85 16 4 -3 5.37 2.48 -16 -4 3 9.75 1.54 15 4 -3 17.41 3.85 -15 -4 3 18.67 2.29 14 4 -3 4.87 1.20 14 4 -3 3.22 2.08 -14 -4 3 4.27 1.07 13 4 -3 37.24 5.18 -13 -4 3 41.29 4.08 12 4 -3 0.66 0.83 12 4 -3 0.53 1.48 -12 -4 3 1.87 0.81 -12 -4 3 3.94 1.97 11 4 -3 44.50 5.63 11 4 -3 49.55 4.85 -11 -4 3 44.66 5.42 -11 -4 3 52.47 4.80 10 4 -3 1.40 0.75 10 4 -3 -0.04 1.13 -10 -4 3 1.16 0.68 -10 -4 3 -0.48 0.99 9 4 -3 1.29 0.66 9 4 -3 1.68 1.16 -9 -4 3 2.06 0.68 -9 -4 3 1.35 1.10 8 4 -3 25.33 2.48 8 4 -3 26.27 3.19 -8 -4 3 25.81 3.06 -8 -4 3 22.82 2.43 7 4 -3 18.48 2.71 7 4 -3 19.54 2.25 -7 -4 3 22.25 1.93 -7 -4 3 18.19 2.02 6 4 -3 102.96 8.73 6 4 -3 93.16 9.28 6 4 -3 92.53 8.81 -6 -4 3 96.62 9.25 -6 -4 3 102.86 8.72 -6 -4 3 85.92 8.77 5 4 -3 1.82 0.51 5 4 -3 2.87 0.47 5 4 -3 2.52 1.04 -5 -4 3 2.05 0.52 -5 -4 3 2.76 0.46 -5 -4 3 2.03 0.99 4 4 -3 57.05 5.06 4 4 -3 53.15 5.11 4 4 -3 55.48 5.45 -4 -4 3 49.58 5.08 -4 -4 3 57.65 5.46 -4 -4 3 59.37 5.07 3 4 -3 46.34 4.28 3 4 -3 44.05 3.93 3 4 -3 40.07 3.95 -3 -4 3 38.50 3.93 -3 -4 3 46.02 4.28 -3 -4 3 43.81 3.93 2 4 -3 0.18 0.25 2 4 -3 0.23 0.50 2 4 -3 0.95 0.26 -2 -4 3 1.07 0.27 -2 -4 3 0.59 0.23 -2 -4 3 0.52 0.54 1 4 -3 315.50 28.70 1 4 -3 316.62 28.57 -1 -4 3 318.59 28.73 0 4 -3 4.90 0.56 0 4 -3 3.69 0.64 0 4 -3 4.04 0.48 0 -4 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1.92 14 3 -3 1.20 0.86 -14 -3 3 1.05 0.79 13 3 -3 5.67 2.22 13 3 -3 6.58 1.87 -13 -3 3 6.67 1.22 12 3 -3 25.67 2.81 12 3 -3 20.99 3.90 -12 -3 3 20.11 3.38 -12 -3 3 27.90 2.76 11 3 -3 4.04 1.93 11 3 -3 3.24 0.93 -11 -3 3 4.17 0.93 -11 -3 3 2.08 1.46 10 3 -3 50.91 6.49 10 3 -3 66.86 5.89 -10 -3 3 67.13 5.83 -10 -3 3 51.09 6.31 9 3 -3 0.44 0.57 9 3 -3 -0.15 0.96 -9 -3 3 0.04 0.53 -9 -3 3 -1.54 0.73 8 3 -3 70.93 7.01 8 3 -3 67.44 6.33 -8 -3 3 70.82 6.86 -8 -3 3 65.04 6.30 7 3 -3 3.84 1.39 7 3 -3 1.61 0.55 -7 -3 3 3.30 0.58 -7 -3 3 2.94 1.13 6 3 -3 10.32 1.92 6 3 -3 9.92 1.23 -6 -3 3 10.95 1.87 -6 -3 3 10.63 1.20 5 3 -3 56.55 5.00 5 3 -3 51.84 5.08 -5 -3 3 49.94 5.11 -5 -3 3 56.39 5.50 -5 -3 3 58.29 5.00 4 3 -3 2.09 0.43 4 3 -3 2.25 0.91 4 3 -3 2.32 0.37 -4 -3 3 4.01 0.45 -4 -3 3 2.04 0.41 -4 -3 3 2.29 0.88 3 3 -3 213.30 20.31 3 3 -3 239.16 20.60 3 3 -3 230.58 20.27 -3 -3 3 238.09 20.60 -3 -3 3 206.37 20.29 2 3 -3 11.67 1.55 2 3 -3 12.18 1.19 2 3 -3 12.44 1.22 -2 -3 3 11.44 1.20 -2 -3 3 13.19 1.20 -2 -3 3 11.64 1.55 1 3 -3 62.23 5.72 1 3 -3 63.77 5.72 1 3 -3 61.50 5.88 -1 -3 3 62.25 5.90 -1 -3 3 64.91 5.72 -1 -3 3 61.44 5.71 0 3 -3 8.96 0.92 0 3 -3 9.64 1.12 0 3 -3 8.59 0.94 0 -3 3 9.23 0.91 0 -3 3 9.54 0.95 0 -3 3 10.32 1.18 -1 3 -3 16.52 1.69 -1 3 -3 15.77 1.59 1 -3 3 18.92 1.76 1 -3 3 16.15 1.53 1 -3 3 16.84 1.60 -2 3 -3 28.03 2.59 -2 3 -3 23.97 2.42 2 -3 3 25.10 2.43 2 -3 3 27.97 2.62 -3 3 -3 12.83 1.59 -3 3 -3 13.24 1.30 3 -3 3 13.26 1.30 3 -3 3 13.38 1.55 -4 3 -3 180.90 16.84 -4 3 -3 180.64 16.61 4 -3 3 187.07 16.81 4 -3 3 186.17 16.61 -5 3 -3 1.74 0.39 5 -3 3 1.36 0.83 5 -3 3 1.56 0.40 -6 3 -3 90.56 7.95 -6 3 -3 78.53 8.33 6 -3 3 81.67 8.27 6 -3 3 91.40 8.54 6 -3 3 91.37 7.95 -7 3 -3 8.98 1.01 7 -3 3 9.83 1.60 7 -3 3 10.02 1.84 7 -3 3 8.31 1.00 8 -3 3 42.20 4.56 8 -3 3 39.37 3.69 8 -3 3 38.45 4.19 -9 3 -3 98.84 8.81 9 -3 3 93.03 9.28 9 -3 3 95.26 9.64 10 -3 3 1.71 1.44 10 -3 3 3.33 1.32 10 -3 3 3.01 0.62 -11 3 -3 60.93 5.55 11 -3 3 53.84 6.95 12 -3 3 -0.26 0.50 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1.16 13 8 -5 75.86 9.23 13 8 -5 97.58 8.79 -13 -8 5 88.33 8.36 12 8 -5 -0.06 0.93 12 8 -5 -0.29 0.48 12 8 -5 1.06 1.50 -12 -8 5 -0.41 1.47 -12 -8 5 -0.27 0.76 11 8 -5 36.75 3.52 11 8 -5 27.28 5.15 -11 -8 5 41.05 3.79 -11 -8 5 33.76 3.46 -11 -8 5 40.00 4.65 10 8 -5 16.47 2.10 10 8 -5 12.57 1.52 10 8 -5 11.17 2.37 -10 -8 5 12.24 1.46 -10 -8 5 13.69 2.79 -10 -8 5 13.20 1.78 9 8 -5 3.16 1.02 9 8 -5 2.42 1.40 9 8 -5 2.43 0.63 -9 -8 5 3.70 0.89 -9 -8 5 0.96 1.24 -9 -8 5 2.75 0.63 8 8 -5 65.50 7.55 8 8 -5 70.75 6.90 8 8 -5 90.16 7.24 -8 -8 5 70.55 6.90 -8 -8 5 83.38 7.07 -8 -8 5 66.75 7.54 7 8 -5 5.00 1.60 7 8 -5 5.02 0.91 7 8 -5 6.77 0.90 -7 -8 5 5.21 0.81 -7 -8 5 4.54 0.83 -7 -8 5 7.27 1.68 6 8 -5 116.64 10.75 6 8 -5 120.64 11.31 6 8 -5 113.80 10.80 -6 -8 5 103.49 10.72 -6 -8 5 131.58 10.78 -6 -8 5 123.06 11.36 5 8 -5 1.04 0.50 5 8 -5 1.03 0.45 5 8 -5 0.28 0.94 -5 -8 5 2.21 1.14 -5 -8 5 0.84 0.41 -5 -8 5 0.63 0.49 4 8 -5 15.77 1.68 4 8 -5 16.00 1.67 4 8 -5 16.04 2.43 -4 -8 5 13.96 1.61 -4 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5.43 1.79 9 5 26 8.62 1.49 -10 -5 -26 4.63 1.68 10 5 26 7.17 1.33 -11 -5 -26 1.90 1.55 11 5 26 2.76 1.00 -12 -5 -26 -0.17 1.13 12 5 26 1.89 0.91 13 5 26 0.65 0.78 14 5 26 3.36 0.97 -4 -6 -26 2.76 2.16 4 6 26 2.87 1.02 -5 -6 -26 8.94 2.50 5 6 26 10.80 1.68 -6 -6 -26 -1.99 1.30 6 6 26 0.93 0.82 6 6 26 0.27 0.90 -7 -6 -26 20.57 3.59 7 6 26 21.00 3.09 7 6 26 25.09 2.91 -8 -6 -26 -1.29 1.28 8 6 26 1.77 0.96 -9 -6 -26 12.93 2.61 -10 -6 -26 3.14 1.64 10 6 26 5.19 1.25 -11 -6 -26 6.56 1.91 11 6 26 4.95 1.22 -12 -6 -26 12.36 2.58 12 6 26 16.82 2.19 -13 -6 -26 0.94 1.30 13 6 26 0.89 0.79 -5 -7 -26 4.38 2.10 5 7 26 5.68 1.22 -6 -7 -26 -0.54 1.47 6 7 26 0.96 1.07 -7 -7 -26 7.83 2.19 7 7 26 6.65 1.44 -8 -7 -26 -0.63 1.38 8 7 26 1.81 1.00 -9 -7 -26 -0.36 1.33 9 7 26 0.19 0.86 -10 -7 -26 8.08 2.14 10 7 26 10.36 2.04 -11 -7 -26 0.86 1.34 11 7 26 0.76 0.82 -12 -7 -26 7.29 2.01 12 7 26 10.32 1.60 -13 -7 -26 -1.14 1.23 13 7 26 0.49 0.73 -6 -8 -26 0.58 1.56 -7 -8 -26 13.29 2.72 -8 -8 -26 0.38 1.57 8 8 26 0.46 0.95 -9 -8 -26 10.41 2.32 -10 -8 -26 0.54 1.41 10 8 26 3.64 1.15 -11 -8 -26 7.57 2.11 11 8 26 6.93 1.40 -12 -8 -26 6.12 1.86 -8 -9 -26 -0.38 1.32 -9 -9 -26 5.26 1.80 -10 -9 -26 5.97 1.86 10 9 26 6.86 1.39 -11 -9 -26 -1.14 1.18 11 9 26 0.41 0.82 4 -5 27 12.71 1.90 5 -5 27 0.55 0.77 6 -5 27 3.23 1.00 7 -5 27 8.04 1.40 4 -4 27 0.59 1.34 5 -4 27 0.28 0.78 6 -4 27 3.05 0.99 7 -4 27 3.67 1.01 -8 4 -27 19.49 2.17 8 -4 27 16.88 2.22 3 -3 27 0.36 0.83 4 -3 27 28.48 3.60 5 -3 27 0.44 0.83 6 -3 27 22.94 2.71 7 -3 27 2.46 0.91 8 -3 27 5.43 1.17 9 -3 27 10.36 1.56 3 -2 27 2.70 1.06 4 -2 27 4.80 1.23 5 -2 27 0.25 0.81 6 -2 27 0.85 0.87 7 -2 27 7.16 1.36 8 -2 27 -0.15 0.70 -9 2 -27 18.39 2.13 9 -2 27 18.44 2.26 3 -1 27 2.76 1.13 4 -1 27 17.36 2.49 6 -1 27 19.96 2.53 7 -1 27 0.12 0.79 8 -1 27 6.68 1.31 -9 1 -27 -0.21 0.40 9 -1 27 -0.27 0.71 -10 1 -27 -0.04 0.57 10 -1 27 -0.20 0.74 4 0 27 22.47 2.85 5 0 27 2.68 1.04 6 0 27 10.83 1.76 7 0 27 2.66 1.02 8 0 27 0.18 0.71 9 0 27 13.23 1.89 -10 0 -27 0.00 0.36 10 0 27 1.84 0.82 11 0 27 16.81 2.10 4 1 27 0.87 0.92 5 1 27 -0.36 0.82 7 1 27 1.84 0.94 8 1 27 7.05 1.40 9 1 27 0.25 0.67 10 1 27 2.37 0.94 -11 -1 -27 1.11 0.63 11 1 27 3.38 0.93 5 2 27 0.22 0.84 6 2 27 26.28 3.14 7 2 27 0.10 1.02 8 2 27 6.71 1.37 9 2 27 9.47 1.58 10 2 27 1.62 0.80 11 2 27 21.60 2.57 12 2 27 0.55 0.73 5 3 27 0.57 0.93 6 3 27 -0.29 0.83 7 3 27 2.08 1.03 8 3 27 2.07 0.94 9 3 27 4.52 1.13 10 3 27 2.12 0.95 11 3 27 2.87 1.00 12 3 27 0.95 0.76 6 4 27 15.46 2.30 7 4 27 0.02 0.81 8 4 27 25.42 3.05 9 4 27 1.01 0.85 10 4 27 4.84 1.20 11 4 27 12.87 1.90 7 5 27 5.16 1.31 8 5 27 0.99 0.92 9 5 27 5.02 1.29 10 5 27 0.68 0.87 11 5 27 8.29 1.49 -8 -6 -27 16.38 3.44 8 6 27 21.22 2.61 -9 -6 -27 2.63 1.82 9 6 27 4.41 1.21 -10 -6 -27 2.78 2.76 10 6 27 5.37 1.33 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 79083 _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 Ir01 Ir 0.92440(2) 0.30817(2) 0.08468(2) 0.01372(6) Uani 1 1 d . . . . . Ir02 Ir 0.49997(2) 0.70928(2) 0.41156(2) 0.01692(6) Uani 1 1 d . . . . . S003 S 0.89630(12) 0.06768(8) 0.05832(8) 0.0325(3) Uani 1 1 d . . . . . O004 O 0.8111(3) 0.35175(19) 0.18492(18) 0.0182(7) Uani 1 1 d . . . . . O005 O 0.5862(3) 0.60529(19) 0.32798(17) 0.0183(7) Uani 1 1 d . . . . . O006 O 0.5219(3) 0.59587(19) 0.43868(18) 0.0190(8) Uani 1 1 d . . . . . O007 O 1.0592(3) 0.2821(2) -0.19287(18) 0.0231(8) Uani 1 1 d . . . . . O008 O 1.1402(3) 0.4501(2) 0.11827(19) 0.0236(8) Uani 1 1 d . . . . . O009 O 0.8876(2) 0.21193(19) 0.08954(18) 0.0175(7) Uani 1 1 d . . . . . N00A N 0.8155(3) 0.3891(2) 0.0600(2) 0.0168(9) Uani 1 1 d . . . . . N00B N 1.1883(3) 0.1454(2) 0.0677(2) 0.0147(9) Uani 1 1 d . . . . . N00C N 0.3973(3) 0.7226(2) 0.3697(2) 0.0184(9) Uani 1 1 d . . . . . N00D N 1.0410(3) 0.2378(2) 0.1062(2) 0.0154(9) Uani 1 1 d . . . . . N00E N 0.7290(3) 0.5112(2) 0.0760(2) 0.0158(9) Uani 1 1 d . . . . . N00F N 0.6059(3) 0.7412(3) 0.5576(2) 0.0255(11) Uani 1 1 d D . . . . C00G C 0.6681(4) 0.4766(3) 0.0702(2) 0.0156(10) Uani 1 1 d . . . . . N00H N 0.3396(3) 0.7680(3) 0.2891(2) 0.0252(10) Uani 1 1 d . . . . . C00I C 0.5243(4) 0.4555(3) 0.0791(3) 0.0217(11) Uani 1 1 d . . . . . C00J C 1.1599(4) 0.1608(3) 0.1390(2) 0.0159(10) Uani 1 1 d . . . . . O00K O 0.1463(3) 0.9050(3) 0.5894(2) 0.0459(12) Uani 1 1 d . . . . . C00L C 0.6839(4) 0.3478(3) 0.0498(3) 0.0193(11) Uani 1 1 d . . . . . C00M C 0.8146(4) 0.4571(3) 0.0704(2) 0.0154(10) Uani 1 1 d . . . . . N00N N 0.5934(3) 0.7097(2) 0.4599(2) 0.0184(9) Uani 1 1 d . . . . . C00O C 1.0791(4) 0.2531(3) -0.1372(3) 0.0175(10) Uani 1 1 d . . . . . C00P C 0.5677(4) 0.5077(3) 0.0793(3) 0.0189(11) Uani 1 1 d . . . . . C00Q C 0.6584(4) 0.4427(3) 0.2981(2) 0.0143(10) Uani 1 1 d . . . . . H00Q H 0.691926 0.465338 0.262938 0.017 Uiso 1 1 calc R U . . . C00R C 0.8975(4) 0.4642(3) 0.0799(2) 0.0144(10) Uani 1 1 d . . . . . O00S O 0.6315(4) 0.9278(3) 0.3115(3) 0.0443(12) Uani 1 1 d . . . . . C00T C 1.1084(4) 0.2062(3) -0.0174(3) 0.0161(10) Uani 1 1 d . . . . . C00U C 1.1152(4) 0.1928(3) 0.0496(2) 0.0153(10) Uani 1 1 d . . . . . C00V C 1.0196(4) 0.2666(3) -0.0101(3) 0.0182(11) Uani 1 1 d . . . . . C00W C 0.7027(4) 0.5896(3) 0.0949(3) 0.0185(11) Uani 1 1 d . . . . . C00X C 0.5832(4) 0.3754(3) 0.0649(3) 0.0204(11) Uani 1 1 d . . . . . C00Y C 1.0706(4) 0.2193(3) 0.1620(2) 0.0149(10) Uani 1 1 d . . . . . C00Z C 0.3697(4) 0.5598(3) 0.1013(3) 0.0307(14) Uani 1 1 d . . . . . H00Z H 0.302096 0.577651 0.109708 0.037 Uiso 1 1 calc R U . . . C010 C 0.7238(4) 0.4010(3) 0.0592(3) 0.0167(10) Uani 1 1 d . . . . . C011 C 0.6978(4) 0.6905(3) 0.5149(3) 0.0256(12) Uani 1 1 d . . . . . C012 C 0.7420(4) 0.2720(3) 0.0261(3) 0.0225(12) Uani 1 1 d . . . . . H012 H 0.810695 0.254643 0.012475 0.027 Uiso 1 1 calc R U . . . C013 C 0.4243(4) 0.4845(3) 0.0903(3) 0.0270(13) Uani 1 1 d . . . . . H013 H 0.393649 0.450889 0.090317 0.032 Uiso 1 1 calc R U . . . C014 C 1.2756(4) 0.0877(3) 0.0193(2) 0.0171(11) Uani 1 1 d . . . . . C015 C 1.0615(4) 0.2139(3) 0.2812(3) 0.0222(12) Uani 1 1 d . . . . . C016 C 0.5884(4) 0.4851(3) 0.3602(2) 0.0154(10) Uani 1 1 d . . . . . C017 C 0.4146(4) 0.6103(3) 0.1001(3) 0.0291(13) Uani 1 1 d . . . . . H017 H 0.377504 0.662326 0.106797 0.035 Uiso 1 1 calc R U . . . C018 C 0.2347(4) 0.6924(3) 0.2979(3) 0.0247(12) Uani 1 1 d . . . . . C019 C 1.0459(4) 0.3931(3) 0.0970(2) 0.0159(10) Uani 1 1 d . . . . . H019 H 1.092786 0.347383 0.100244 0.019 Uiso 1 1 calc R U . . . C01A C 0.9157(4) 0.5280(3) 0.0825(3) 0.0171(10) Uani 1 1 d . . . . . H01A H 0.872282 0.573756 0.076009 0.021 Uiso 1 1 calc R U . . . C01B C 0.5110(4) 0.5845(3) 0.0892(3) 0.0248(12) Uani 1 1 d . . . . . H01B H 0.540660 0.619041 0.088367 0.030 Uiso 1 1 calc R U . . . C01C C 1.1534(4) 0.1486(3) 0.2565(3) 0.0214(11) Uani 1 1 d . . . . . C01D C 0.4059(4) 0.7815(3) 0.4948(3) 0.0238(12) Uani 1 1 d . . . . . C01E C 1.0598(4) 0.4582(3) 0.1029(3) 0.0196(11) Uani 1 1 d . . . . . C01F C 0.7140(4) 0.6341(3) 0.0432(3) 0.0218(11) Uani 1 1 d . . . . . H01F H 0.733960 0.615107 -0.003959 0.026 Uiso 1 1 calc R U . . . C01G C 0.8209(4) 0.1259(3) 0.1344(3) 0.0209(11) Uani 1 1 d . . . . . C01H C 0.1946(5) 0.7206(3) 0.2477(3) 0.0312(14) Uani 1 1 d . . . . . H01H H 0.209915 0.758809 0.223604 0.037 Uiso 1 1 calc R U . . . C01I C 0.6715(4) 0.6157(3) 0.1645(3) 0.0210(11) Uani 1 1 d . . . . . H01I H 0.662676 0.583982 0.199105 0.025 Uiso 1 1 calc R U . . . C01J C 0.5453(4) 0.7520(3) 0.5226(3) 0.0227(12) Uani 1 1 d . . . . . C01K C 0.3333(4) 0.6905(3) 0.3677(3) 0.0189(11) Uani 1 1 d . . . . . C01L C 0.9432(4) 0.3216(3) 0.2570(3) 0.0221(12) Uani 1 1 d . . . . . H01L H 0.920821 0.349800 0.224552 0.027 Uiso 1 1 calc R U . . . C01M C 0.9631(4) 0.3933(3) 0.0862(2) 0.0179(11) Uani 1 1 d . . . . . C01N C 0.2987(4) 0.7168(3) 0.3165(3) 0.0229(12) Uani 1 1 d . . . . . C01O C 0.5380(4) 0.4522(3) 0.4115(3) 0.0201(11) Uani 1 1 d . . . . . H01O H 0.488605 0.481693 0.453416 0.024 Uiso 1 1 calc R U . . . C01P C 0.5672(4) 0.8347(3) 0.3607(3) 0.0244(12) Uani 1 1 d . . . . . H01P H 0.601866 0.824808 0.390907 0.029 Uiso 1 1 calc R U . . . C01Q C 0.2110(4) 0.6349(3) 0.3344(3) 0.0251(12) Uani 1 1 d . . . . . C01R C 0.9969(4) 0.5258(3) 0.0945(3) 0.0187(11) Uani 1 1 d . . . . . H01R H 1.009191 0.569654 0.096873 0.022 Uiso 1 1 calc R U . . . C01S C 1.1640(4) 0.1931(3) -0.1428(2) 0.0156(10) Uani 1 1 d . . . . . H01S H 1.211569 0.168594 -0.187130 0.019 Uiso 1 1 calc R U . . . C01T C 0.2460(4) 0.6074(3) 0.3895(3) 0.0236(12) Uani 1 1 d . . . . . C01U C 0.1341(5) 0.6936(4) 0.2334(3) 0.0348(15) Uani 1 1 d . . . . . H01U H 0.107842 0.712859 0.199411 0.042 Uiso 1 1 calc R U . . . C01V C 0.3056(4) 0.8171(3) 0.5109(3) 0.0268(13) Uani 1 1 d . . . . . H01V H 0.278531 0.806594 0.480138 0.032 Uiso 1 1 calc R U . . . C01W C 1.2711(4) 0.0228(3) -0.0013(3) 0.0202(11) Uani 1 1 d . . . . . H01W H 1.212053 0.015020 0.017497 0.024 Uiso 1 1 calc R U . . . C01X C 1.4428(4) 0.0455(3) -0.0540(3) 0.0248(12) Uani 1 1 d . . . . . H01X H 1.502259 0.052813 -0.071815 0.030 Uiso 1 1 calc R U . . . C01Y C 0.5089(4) 0.7951(3) 0.3610(3) 0.0216(11) Uani 1 1 d . . . . . C01Z C 1.2069(4) 0.1238(3) 0.1845(3) 0.0175(10) Uani 1 1 d . . . . . C020 C 0.3984(4) 0.7698(3) 0.3227(3) 0.0225(12) Uani 1 1 d . . . . . C021 C 0.6798(4) 0.3656(3) 0.2872(2) 0.0153(10) Uani 1 1 d . . . . . C022 C 1.0230(4) 0.2523(3) 0.2334(3) 0.0186(11) Uani 1 1 d . . . . . C023 C 1.1608(4) 0.5139(3) 0.1230(3) 0.0291(13) Uani 1 1 d . . . . . H02A H 1.183322 0.528538 0.076774 0.044 Uiso 1 1 calc R U . . . H02B H 1.211750 0.502741 0.142109 0.044 Uiso 1 1 calc R U . . . H02C H 1.101670 0.554718 0.153477 0.044 Uiso 1 1 calc R U . . . C024 C 1.1783(4) 0.1694(3) -0.0829(2) 0.0156(10) Uani 1 1 d . . . . . H024 H 1.235583 0.128062 -0.086195 0.019 Uiso 1 1 calc R U . . . C025 C 0.5414(4) 0.3230(3) 0.0632(3) 0.0239(12) Uani 1 1 d . . . . . H025 H 0.472937 0.339742 0.075501 0.029 Uiso 1 1 calc R U . . . C026 C 0.3012(4) 0.6390(3) 0.4103(3) 0.0198(11) Uani 1 1 d . . . . . C16 C 0.7865(11) 0.6637(17) 0.5251(9) 0.0399(19) Uani 0.5 1 d G . P A 1 C1D C 0.7932(9) 0.6875(11) 0.5851(7) 0.0399(19) Uani 0.5 1 d G . P A 1 H1D H 0.736201 0.719485 0.621897 0.048 Uiso 0.5 1 calc R U P A 1 C1E C 0.8833(9) 0.6644(7) 0.5913(5) 0.0399(19) Uani 0.5 1 d G . P A 1 H1E H 0.887904 0.680670 0.632251 0.048 Uiso 0.5 1 calc R U P A 1 C1F C 0.9667(9) 0.6176(7) 0.5374(5) 0.0399(19) Uani 0.5 1 d G . P A 1 H1F H 1.028324 0.601848 0.541623 0.048 Uiso 0.5 1 calc R U P A 1 C1C C 0.9600(12) 0.5938(10) 0.4774(6) 0.0399(19) Uani 0.5 1 d G . P A 1 H1C H 1.017042 0.561841 0.440640 0.048 Uiso 0.5 1 calc R U P A 1 C1B C 0.8699(13) 0.6169(16) 0.4713(7) 0.0399(19) Uani 0.5 1 d DG . P A 1 C028 C 1.0078(4) 0.2877(3) -0.0722(2) 0.0157(10) Uani 1 1 d . . . . . H028 H 0.949084 0.326859 -0.069762 0.019 Uiso 1 1 calc R U . . . C029 C 0.1111(5) 0.6376(4) 0.2689(3) 0.0342(15) Uani 1 1 d . . . . . H029 H 0.068044 0.619781 0.259482 0.041 Uiso 1 1 calc R U . . . C02A C 0.4645(4) 0.8679(3) 0.2723(3) 0.0275(13) Uani 1 1 d . . . . . H02D H 0.428831 0.879627 0.242733 0.033 Uiso 1 1 calc R U . . . C02B C 1.2990(4) 0.0651(3) 0.1629(3) 0.0225(12) Uani 1 1 d . . . . . H02E H 1.335547 0.048927 0.114744 0.027 Uiso 1 1 calc R U . . . C02C C 0.4419(4) 0.7966(3) 0.5440(3) 0.0219(12) Uani 1 1 d . . . . . C02D C 1.3607(4) 0.1004(3) -0.0064(3) 0.0197(11) Uani 1 1 d . . . . . H02F H 1.362715 0.145573 0.008112 0.024 Uiso 1 1 calc R U . . . N02E N 0.3176(6) 0.4266(4) 0.2543(4) 0.0629(19) Uani 1 1 d . . . . . C02F C 0.7549(4) 0.3205(3) 0.2201(3) 0.0163(10) Uani 1 1 d . . . . . C02G C 0.8234(4) 0.2010(3) 0.1413(3) 0.0179(11) Uani 1 1 d . . . . . C02H C 0.3805(4) 0.8491(3) 0.6034(3) 0.0298(13) Uani 1 1 d . . . . . H02H H 0.406762 0.860500 0.634326 0.036 Uiso 1 1 calc R U . . . C02I C 0.5981(4) 0.2485(3) 0.0441(3) 0.0274(13) Uani 1 1 d . . . . . H02I H 0.568276 0.214075 0.045404 0.033 Uiso 1 1 calc R U . . . C0 C 0.5716(12) 0.7725(8) 0.6297(3) 0.0389(9) Uani 0.5 1 d DG . P B 2 C2 C 0.5647(10) 0.8413(7) 0.6538(3) 0.0389(9) Uani 0.5 1 d G . P B 2 H2 H 0.583164 0.873336 0.621944 0.047 Uiso 0.5 1 calc R U P B 2 C15 C 0.5307(8) 0.8633(5) 0.7247(4) 0.0389(9) Uani 0.5 1 d G . P B 2 H15 H 0.525963 0.910287 0.741220 0.047 Uiso 0.5 1 calc R U P B 2 C3 C 0.5037(8) 0.8164(5) 0.7714(3) 0.0389(9) Uani 0.5 1 d G . P B 2 H3 H 0.480443 0.831443 0.819792 0.047 Uiso 0.5 1 calc R U P B 2 C4 C 0.5106(10) 0.7477(5) 0.7472(5) 0.0389(9) Uani 0.5 1 d G . P B 2 H4 H 0.492124 0.715647 0.779089 0.047 Uiso 0.5 1 calc R U P B 2 C28 C 0.5446(13) 0.7257(6) 0.6763(5) 0.0389(9) Uani 0.5 1 d G . P B 2 H28 H 0.549324 0.678694 0.659812 0.047 Uiso 0.5 1 calc R U P B 2 C02K C 0.5746(4) 0.8881(3) 0.3167(3) 0.0275(13) Uani 1 1 d . . . . . C02L C 0.2494(4) 0.5300(3) 0.4822(3) 0.0296(13) Uani 1 1 d . . . . . H02L H 0.236276 0.490220 0.504640 0.035 Uiso 1 1 calc R U . . . C02M C 1.3369(4) 0.0309(3) 0.2094(3) 0.0283(13) Uani 1 1 d . . . . . H02M H 1.399897 -0.008036 0.193448 0.034 Uiso 1 1 calc R U . . . C02N C 0.2943(4) 0.5676(3) 0.5061(3) 0.0262(12) Uani 1 1 d . . . . . H02N H 0.307093 0.556221 0.547046 0.031 Uiso 1 1 calc R U . . . C02O C 0.9362(4) 0.5262(4) 0.2893(3) 0.0316(14) Uani 1 1 d . . . . . H02O H 0.991509 0.491009 0.253626 0.038 Uiso 1 1 calc R U . . . C22 C 0.3360(6) 0.8045(5) 0.2292(3) 0.025(2) Uani 0.6667 1 d G . P C 1 C24 C 0.4145(5) 0.7749(4) 0.1664(4) 0.029(2) Uani 0.6667 1 d G . P C 1 H24 H 0.468618 0.730923 0.163617 0.035 Uiso 0.6667 1 calc R U P C 1 C26 C 0.4138(5) 0.8095(4) 0.1077(3) 0.038(2) Uani 0.6667 1 d G . P C 1 H26 H 0.467464 0.789298 0.064857 0.045 Uiso 0.6667 1 calc R U P C 1 C27 C 0.3347(7) 0.8738(4) 0.1118(4) 0.047(3) Uani 0.6667 1 d G . P C 1 H27 H 0.334201 0.897527 0.071731 0.057 Uiso 0.6667 1 calc R U P C 1 C25 C 0.2562(5) 0.9034(4) 0.1746(5) 0.042(3) Uani 0.6667 1 d G . P C 1 H25 H 0.202090 0.947382 0.177364 0.050 Uiso 0.6667 1 calc R U P C 1 C23 C 0.2569(5) 0.8688(4) 0.2332(3) 0.038(3) Uani 0.6667 1 d G . P C 1 H23 H 0.203241 0.889007 0.276124 0.046 Uiso 0.6667 1 calc R U P C 1 C02Q C 0.4564(4) 0.8134(3) 0.3163(3) 0.0210(11) Uani 1 1 d . . . . . C02R C 0.8625(4) 0.5922(4) 0.4060(3) 0.0281(13) Uani 1 1 d D . . . . C02S C 0.3200(4) 0.6210(3) 0.4704(3) 0.0238(12) Uani 1 1 d . . . . . H02S H 0.351096 0.646180 0.486755 0.029 Uiso 1 1 calc R U . . . C02T C 0.6538(4) 0.6897(3) 0.1818(3) 0.0315(14) Uani 1 1 d . . . . . H02T H 0.633518 0.708852 0.228885 0.038 Uiso 1 1 calc R U . . . C02U C 0.7730(4) 0.6254(3) 0.3962(3) 0.0224(12) Uani 1 1 d . . . . . C02V C 0.6950(4) 0.7083(3) 0.0627(3) 0.0311(14) Uani 1 1 d . . . . . H02V H 0.702772 0.740416 0.028269 0.037 Uiso 1 1 calc R U . . . C02W C 0.7685(4) 0.6104(3) 0.3320(3) 0.0260(12) Uani 1 1 d . . . . . H02W H 0.709222 0.634544 0.324996 0.031 Uiso 1 1 calc R U . . . N02X N -0.0712(4) 0.9697(3) 0.8745(3) 0.0439(14) Uani 1 1 d . . . . . C02Y C 0.6997(4) 0.2227(3) 0.0226(3) 0.0260(12) Uani 1 1 d . . . . . H02Y H 0.738981 0.171534 0.005853 0.031 Uiso 1 1 calc R U . . . C02Z C 1.4399(4) -0.0193(3) -0.0758(3) 0.0288(13) Uani 1 1 d . . . . . H02Z H 1.496784 -0.056229 -0.108858 0.035 Uiso 1 1 calc R U . . . C030 C 1.1945(4) 0.1104(3) 0.3030(3) 0.0294(13) Uani 1 1 d . . . . . H030 H 1.159248 0.125204 0.351402 0.035 Uiso 1 1 calc R U . . . C031 C 0.5599(4) 0.3767(3) 0.4013(3) 0.0214(11) Uani 1 1 d . . . . . H031 H 0.526332 0.354388 0.436728 0.026 Uiso 1 1 calc R U . . . C032 C 0.7586(4) 0.2504(3) 0.2013(3) 0.0206(11) Uani 1 1 d . . . . . H032 H 0.711532 0.234822 0.233113 0.025 Uiso 1 1 calc R U . . . N033 N 0.3710(5) 0.2399(4) 0.0867(3) 0.063(2) Uani 1 1 d . . . . . C034 C 0.2443(4) 0.8676(3) 0.5710(3) 0.0329(14) Uani 1 1 d . . . . . C035 C 0.7657(5) 0.0922(3) 0.1843(3) 0.0257(13) Uani 1 1 d . . . . . H035 H 0.718252 0.115671 0.228961 0.031 Uiso 1 1 calc R U . . . C036 C 0.5243(5) 0.9042(3) 0.2721(3) 0.0308(14) Uani 1 1 d . . . . . H036 H 0.531227 0.940211 0.241628 0.037 Uiso 1 1 calc R U . . . C037 C 0.5655(4) 0.5659(3) 0.3752(3) 0.0175(11) Uani 1 1 d . . . . . C038 C 1.0109(4) 0.2420(4) 0.3519(3) 0.0339(15) Uani 1 1 d . . . . . H038 H 1.032970 0.215215 0.385104 0.041 Uiso 1 1 calc R U . . . C039 C 0.6300(4) 0.3335(3) 0.3403(3) 0.0205(11) Uani 1 1 d . . . . . H039 H 0.644798 0.281635 0.334236 0.025 Uiso 1 1 calc R U . . . C03B C 0.6893(4) 0.6729(3) 0.4535(3) 0.0212(11) Uani 1 1 d . . . . . C03D C 0.2239(4) 0.5507(3) 0.4256(3) 0.0285(13) Uani 1 1 d . . . . . H03D H 0.190853 0.526189 0.410925 0.034 Uiso 1 1 calc R U . . . C03E C 0.3125(5) 0.2684(4) 0.1386(4) 0.0429(17) Uani 1 1 d . . . . . C03F C 0.9420(4) 0.5424(4) 0.3510(3) 0.0314(14) Uani 1 1 d . . . . . H03F H 1.002372 0.518894 0.356697 0.038 Uiso 1 1 calc R U . . . C03G C 0.9301(5) 0.3076(4) 0.3741(3) 0.0435(18) Uani 1 1 d . . . . . H03G H 0.896284 0.325025 0.422272 0.052 Uiso 1 1 calc R U . . . C03H C 1.3537(4) -0.0311(3) -0.0497(3) 0.0240(12) Uani 1 1 d . . . . . H03H H 1.351423 -0.075842 -0.064991 0.029 Uiso 1 1 calc R U . . . C03I C 1.1335(5) 0.2515(3) -0.2600(3) 0.0318(14) Uani 1 1 d . . . . . H03A H 1.112106 0.278478 -0.295063 0.048 Uiso 1 1 calc R U . . . H03B H 1.146039 0.198809 -0.269221 0.048 Uiso 1 1 calc R U . . . H03C H 1.193411 0.256379 -0.261783 0.048 Uiso 1 1 calc R U . . . C03J C 1.2839(4) 0.0526(3) 0.2801(3) 0.0324(14) Uani 1 1 d . . . . . H03J H 1.309628 0.027430 0.312523 0.039 Uiso 1 1 calc R U . . . C03K C 0.8975(5) 0.3485(3) 0.3265(3) 0.0340(15) Uani 1 1 d . . . . . H03K H 0.843663 0.395070 0.341908 0.041 Uiso 1 1 calc R U . . . C03L C 0.8497(4) 0.5608(3) 0.2786(3) 0.0285(13) Uani 1 1 d . . . . . H03L H 0.846135 0.550738 0.235312 0.034 Uiso 1 1 calc R U . . . C03M C 0.2364(6) 0.3052(5) 0.2057(4) 0.0493(19) Uani 1 1 d . . . . . H03Q H 0.174857 0.332449 0.199670 0.074 Uiso 1 1 calc R U . . . H03R H 0.254569 0.340162 0.225780 0.074 Uiso 1 1 calc R U . . . H03S H 0.228555 0.267888 0.236689 0.074 Uiso 1 1 calc R U . . . C03N C 0.7940(5) 0.0172(3) 0.1556(3) 0.0352(15) Uani 1 1 d . . . . . H03N H 0.767901 -0.016226 0.180370 0.042 Uiso 1 1 calc R U . . . C03O C 0.2828(5) 0.8840(3) 0.6168(3) 0.0312(14) Uani 1 1 d . . . . . H03O H 0.241262 0.919266 0.657221 0.037 Uiso 1 1 calc R U . . . C03P C 0.8618(5) -0.0023(3) 0.0895(3) 0.0321(14) Uani 1 1 d . . . . . H03P H 0.886917 -0.050068 0.063734 0.039 Uiso 1 1 calc R U . . . C17 C 0.8677(16) 0.6079(18) 0.4721(8) 0.0399(19) Uani 0.5 1 d D . P A 2 C03R C 0.4470(5) 0.4763(5) 0.2573(4) 0.0491(19) Uani 1 1 d . . . . . H03E H 0.512006 0.441286 0.227282 0.074 Uiso 1 1 calc R U . . . H03I H 0.444093 0.481282 0.304889 0.074 Uiso 1 1 calc R U . . . H03M H 0.433990 0.525041 0.240725 0.074 Uiso 1 1 calc R U . . . C03S C 0.3741(6) 0.4487(4) 0.2557(4) 0.0455(17) Uani 1 1 d . . . . . C18 C 0.9572(14) 0.5738(11) 0.4834(8) 0.0399(19) Uani 0.5 1 d . . P A 2 H18 H 1.012539 0.539167 0.447292 0.048 Uiso 0.5 1 calc R U P A 2 C03U C 0.6653(4) 0.7355(3) 0.1311(3) 0.0326(14) Uani 1 1 d . . . . . H03U H 0.652562 0.786048 0.143605 0.039 Uiso 1 1 calc R U . . . C03V C -0.0195(5) 0.9410(4) 0.8196(4) 0.0357(15) Uani 1 1 d . . . . . C03W C -0.0571(6) 1.1384(4) 0.8697(4) 0.0472(18) Uani 1 1 d . . . . . H03T H -0.120287 1.174860 0.871951 0.071 Uiso 1 1 calc R U . . . H03V H -0.028507 1.161843 0.892743 0.071 Uiso 1 1 calc R U . . . H03W H -0.066227 1.096195 0.892881 0.071 Uiso 1 1 calc R U . . . C03X C 0.1494(5) 0.6081(4) 0.3168(3) 0.0317(14) Uani 1 1 d . . . . . H03X H 0.134382 0.568833 0.338914 0.038 Uiso 1 1 calc R U . . . C19 C 0.7985(13) 0.6695(12) 0.5919(9) 0.0399(19) Uani 0.5 1 d . . P A 2 H19 H 0.743229 0.700253 0.630516 0.048 Uiso 0.5 1 calc R U P A 2 C20 C 0.8851(11) 0.6370(9) 0.5993(7) 0.0399(19) Uani 0.5 1 d . . P A 2 H20 H 0.890851 0.646626 0.641789 0.048 Uiso 0.5 1 calc R U P A 2 C5 C 0.5544(8) 0.8699(5) 0.7052(4) 0.0389(9) Uani 0.5 1 d G . P B 1 H5 H 0.559168 0.916166 0.712548 0.047 Uiso 0.5 1 calc R U P B 1 C13 C 0.5154(8) 0.8370(5) 0.7616(3) 0.0389(9) Uani 0.5 1 d G . P B 1 H13 H 0.493464 0.860703 0.807435 0.047 Uiso 0.5 1 calc R U P B 1 C14 C 0.5084(10) 0.7694(5) 0.7509(4) 0.0389(9) Uani 0.5 1 d G . P B 1 H14 H 0.481720 0.746850 0.789440 0.047 Uiso 0.5 1 calc R U P B 1 C11 C 0.5404(13) 0.7347(6) 0.6839(5) 0.0389(9) Uani 0.5 1 d G . P B 1 H11 H 0.535680 0.688457 0.676558 0.047 Uiso 0.5 1 calc R U P B 1 C6 C 0.5795(12) 0.7676(7) 0.6275(4) 0.0389(9) Uani 0.5 1 d DG . P B 1 C12 C 0.5865(10) 0.8353(7) 0.6382(3) 0.0389(9) Uani 0.5 1 d G . P B 1 H12 H 0.613129 0.857773 0.599664 0.047 Uiso 0.5 1 calc R U P B 1 C21 C 0.9658(12) 0.5892(9) 0.5439(7) 0.0399(19) Uani 0.5 1 d . . P A 2 H21 H 1.027202 0.567210 0.548325 0.048 Uiso 0.5 1 calc R U P A 2 C046 C 0.0077(7) 1.1123(5) 0.7976(5) 0.057(2) Uani 1 1 d . . . . . C047 C 0.1014(6) 0.8867(5) 0.5473(5) 0.072(3) Uani 1 1 d . . . . . H04A H 0.129453 0.897349 0.500102 0.108 Uiso 1 1 calc R U . . . H04B H 0.031100 0.916518 0.566825 0.108 Uiso 1 1 calc R U . . . H04C H 0.112818 0.833693 0.546195 0.108 Uiso 1 1 calc R U . . . C049 C 0.0450(5) 0.9077(4) 0.7496(4) 0.0471(18) Uani 1 1 d . . . . . H04G H 0.069149 0.943814 0.724662 0.071 Uiso 1 1 calc R U . . . H04H H 0.009677 0.892722 0.726090 0.071 Uiso 1 1 calc R U . . . H04I H 0.100207 0.863798 0.750301 0.071 Uiso 1 1 calc R U . . . C04A C 0.6674(6) 0.9277(4) 0.3634(4) 0.0514(19) Uani 1 1 d . . . . . H04D H 0.704795 0.959388 0.354001 0.077 Uiso 1 1 calc R U . . . H04E H 0.709750 0.876705 0.364530 0.077 Uiso 1 1 calc R U . . . H04F H 0.612884 0.946801 0.408261 0.077 Uiso 1 1 calc R U . . . N04B N 0.0572(7) 1.0915(5) 0.7414(4) 0.086(3) Uani 1 1 d . . . . . N5 N 0.7600(12) 0.8319(7) 0.4710(7) 0.052(4) Uani 0.5 1 d . . P . . C7 C 0.8434(14) 0.8081(8) 0.4526(8) 0.049(4) Uani 0.5 1 d . . P . . C10 C 0.9450(12) 0.7887(11) 0.4238(11) 0.085(7) Uani 0.5 1 d . . P . . H10A H 0.964896 0.796040 0.374810 0.127 Uiso 0.5 1 calc R U P . . H10B H 0.978569 0.736381 0.427645 0.127 Uiso 0.5 1 calc R U P . . H10C H 0.962271 0.820266 0.448861 0.127 Uiso 0.5 1 calc R U P . . C1A C 0.7874(15) 0.6592(19) 0.5290(11) 0.0399(19) Uani 0.5 1 d . . P A 2 C1G C 0.3183(19) 0.8162(12) 0.2406(10) 0.046(3) Uani 0.3333 1 d G . P C 2 C1I C 0.3798(15) 0.7966(10) 0.1711(11) 0.046(3) Uani 0.3333 1 d G . P C 2 H1I H 0.438047 0.752946 0.157086 0.055 Uiso 0.3333 1 calc R U P C 2 C1K C 0.3562(14) 0.8407(10) 0.1222(8) 0.046(3) Uani 0.3333 1 d G . P C 2 H1K H 0.398238 0.827307 0.074738 0.055 Uiso 0.3333 1 calc R U P C 2 C1L C 0.2710(15) 0.9046(9) 0.1428(8) 0.046(3) Uani 0.3333 1 d G . P C 2 H1L H 0.254857 0.934777 0.109359 0.055 Uiso 0.3333 1 calc R U P C 2 C1J C 0.2095(13) 0.9243(9) 0.2123(9) 0.046(3) Uani 0.3333 1 d G . P C 2 H1J H 0.151284 0.967887 0.226327 0.055 Uiso 0.3333 1 calc R U P C 2 C1H C 0.2331(17) 0.8801(12) 0.2612(7) 0.046(3) Uani 0.3333 1 d G . P C 2 H1H H 0.191090 0.893526 0.308676 0.055 Uiso 0.3333 1 calc R U P C 2 C1 C 1.3278(10) -0.0128(8) 0.4573(6) 0.0436(19) Uani 0.5 1 d D U P . . H1A H 1.373387 -0.042480 0.412392 0.065 Uiso 0.5 1 calc R U P . . H1B H 1.331272 -0.044014 0.494297 0.065 Uiso 0.5 1 calc R U P . . H1G H 1.345066 0.028974 0.464772 0.065 Uiso 0.5 1 calc R U P . . C9 C 1.2351(9) 0.0140(8) 0.4580(6) 0.0436(19) Uani 0.5 1 d D U P . . N8 N 1.1552(9) 0.0402(6) 0.4621(5) 0.0436(19) Uani 0.5 1 d D U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir01 0.00915(10) 0.01230(10) 0.01385(10) -0.00223(7) -0.00198(8) 0.00004(8) Ir02 0.01539(12) 0.01488(11) 0.01749(11) -0.00228(8) -0.00482(9) -0.00382(8) S003 0.0333(9) 0.0207(7) 0.0348(8) -0.0078(6) -0.0087(7) -0.0045(6) O004 0.0142(19) 0.0129(17) 0.0222(19) -0.0012(14) -0.0052(16) -0.0012(15) O005 0.0169(19) 0.0176(18) 0.0153(17) -0.0005(14) -0.0035(15) -0.0036(15) O006 0.017(2) 0.0198(19) 0.0159(18) -0.0021(14) -0.0052(16) -0.0039(15) O007 0.022(2) 0.028(2) 0.0163(18) 0.0024(15) -0.0093(17) -0.0042(17) O008 0.015(2) 0.030(2) 0.025(2) -0.0016(16) -0.0075(17) -0.0085(17) O009 0.0114(18) 0.0169(18) 0.0180(18) -0.0039(14) -0.0037(15) -0.0003(14) N00A 0.013(2) 0.014(2) 0.018(2) -0.0031(17) -0.0024(18) -0.0014(17) N00B 0.012(2) 0.014(2) 0.0103(19) -0.0016(16) -0.0013(17) 0.0009(17) N00C 0.016(2) 0.015(2) 0.021(2) 0.0014(18) -0.0053(19) -0.0043(18) N00D 0.012(2) 0.014(2) 0.016(2) -0.0036(16) 0.0034(18) -0.0087(17) N00E 0.010(2) 0.015(2) 0.019(2) 0.0002(17) -0.0041(18) -0.0020(17) N00F 0.025(3) 0.035(3) 0.018(2) -0.007(2) -0.006(2) -0.016(2) C00G 0.014(3) 0.018(3) 0.015(2) 0.000(2) -0.005(2) -0.006(2) N00H 0.024(3) 0.021(2) 0.032(3) 0.005(2) -0.014(2) -0.008(2) C00I 0.015(3) 0.019(3) 0.028(3) 0.002(2) -0.009(2) -0.004(2) C00J 0.013(3) 0.012(2) 0.015(2) -0.0055(19) -0.001(2) 0.000(2) O00K 0.021(2) 0.053(3) 0.045(3) -0.016(2) -0.004(2) -0.001(2) C00L 0.020(3) 0.020(3) 0.021(3) 0.003(2) -0.011(2) -0.008(2) C00M 0.011(3) 0.016(2) 0.014(2) -0.0022(19) -0.003(2) -0.001(2) N00N 0.018(2) 0.020(2) 0.010(2) -0.0030(17) 0.0000(18) -0.0055(19) C00O 0.019(3) 0.020(3) 0.017(2) 0.001(2) -0.008(2) -0.010(2) C00P 0.014(3) 0.016(3) 0.023(3) 0.002(2) -0.007(2) -0.002(2) C00Q 0.013(3) 0.015(2) 0.013(2) 0.0007(19) -0.004(2) -0.005(2) C00R 0.011(2) 0.018(3) 0.011(2) -0.0027(19) -0.002(2) -0.004(2) O00S 0.045(3) 0.042(3) 0.061(3) 0.011(2) -0.025(3) -0.028(2) C00T 0.010(3) 0.017(2) 0.015(2) 0.000(2) -0.001(2) -0.002(2) C00U 0.012(3) 0.017(2) 0.014(2) 0.0001(19) -0.006(2) -0.003(2) C00V 0.021(3) 0.013(2) 0.027(3) 0.005(2) -0.014(2) -0.010(2) C00W 0.012(3) 0.016(3) 0.024(3) 0.000(2) -0.006(2) -0.001(2) C00X 0.017(3) 0.018(3) 0.024(3) -0.002(2) -0.008(2) -0.004(2) C00Y 0.012(3) 0.016(2) 0.014(2) -0.0002(19) -0.006(2) -0.001(2) C00Z 0.016(3) 0.029(3) 0.045(4) 0.002(3) -0.013(3) -0.006(2) C010 0.011(3) 0.021(3) 0.016(2) 0.003(2) -0.005(2) -0.004(2) C011 0.016(3) 0.039(3) 0.020(3) -0.004(2) -0.003(2) -0.012(3) C012 0.019(3) 0.021(3) 0.026(3) 0.000(2) -0.012(2) -0.002(2) C013 0.020(3) 0.025(3) 0.036(3) 0.003(2) -0.009(3) -0.010(2) C014 0.017(3) 0.015(2) 0.009(2) -0.0033(19) -0.001(2) 0.003(2) C015 0.018(3) 0.025(3) 0.017(3) -0.005(2) -0.004(2) -0.004(2) C016 0.014(3) 0.016(2) 0.014(2) -0.0027(19) -0.005(2) -0.003(2) C017 0.020(3) 0.020(3) 0.045(4) 0.001(3) -0.014(3) -0.004(2) C018 0.020(3) 0.023(3) 0.027(3) -0.001(2) -0.009(3) -0.004(2) C019 0.011(3) 0.016(3) 0.016(2) -0.001(2) -0.002(2) -0.004(2) C01A 0.014(3) 0.014(2) 0.018(3) 0.004(2) -0.003(2) -0.004(2) C01B 0.023(3) 0.018(3) 0.037(3) 0.004(2) -0.017(3) -0.006(2) C01C 0.020(3) 0.022(3) 0.018(3) -0.001(2) -0.005(2) -0.004(2) C01D 0.030(3) 0.019(3) 0.029(3) 0.007(2) -0.014(3) -0.015(2) C01E 0.010(3) 0.027(3) 0.016(3) -0.001(2) -0.002(2) -0.004(2) C01F 0.018(3) 0.020(3) 0.024(3) 0.004(2) -0.007(2) -0.004(2) C01G 0.025(3) 0.012(2) 0.024(3) -0.005(2) -0.011(2) -0.002(2) C01H 0.031(4) 0.030(3) 0.038(3) 0.004(3) -0.019(3) -0.010(3) C01I 0.016(3) 0.021(3) 0.020(3) 0.001(2) -0.004(2) -0.005(2) C01J 0.028(3) 0.024(3) 0.020(3) 0.000(2) -0.008(2) -0.015(2) C01K 0.015(3) 0.020(3) 0.022(3) -0.004(2) -0.009(2) -0.004(2) C01L 0.018(3) 0.021(3) 0.016(3) -0.007(2) -0.004(2) 0.001(2) C01M 0.011(3) 0.030(3) 0.005(2) 0.002(2) 0.002(2) -0.004(2) C01N 0.019(3) 0.021(3) 0.027(3) 0.003(2) -0.010(2) -0.005(2) C01O 0.018(3) 0.021(3) 0.015(2) -0.006(2) -0.001(2) -0.005(2) C01P 0.024(3) 0.018(3) 0.030(3) 0.000(2) -0.009(3) -0.008(2) C01Q 0.023(3) 0.027(3) 0.025(3) 0.002(2) -0.009(3) -0.009(2) C01R 0.016(3) 0.020(3) 0.018(3) -0.003(2) -0.002(2) -0.009(2) C01S 0.013(3) 0.016(2) 0.011(2) -0.0045(19) 0.003(2) -0.005(2) C01T 0.021(3) 0.025(3) 0.023(3) 0.001(2) -0.006(2) -0.008(2) C01U 0.034(4) 0.041(4) 0.034(3) 0.001(3) -0.022(3) -0.011(3) C01V 0.016(3) 0.025(3) 0.030(3) -0.007(2) -0.002(3) -0.003(2) C01W 0.019(3) 0.021(3) 0.017(3) 0.001(2) -0.007(2) -0.004(2) C01X 0.015(3) 0.026(3) 0.024(3) 0.000(2) -0.003(2) -0.001(2) C01Y 0.019(3) 0.017(3) 0.024(3) -0.009(2) -0.006(2) -0.003(2) C01Z 0.013(3) 0.019(3) 0.015(2) 0.001(2) -0.006(2) 0.000(2) C020 0.022(3) 0.018(3) 0.025(3) -0.003(2) -0.008(2) -0.005(2) C021 0.011(3) 0.014(2) 0.015(2) -0.0042(19) -0.004(2) 0.002(2) C022 0.014(3) 0.020(3) 0.016(2) -0.002(2) -0.003(2) -0.003(2) C023 0.021(3) 0.031(3) 0.038(3) -0.001(3) -0.010(3) -0.012(3) C024 0.016(3) 0.014(2) 0.012(2) -0.0029(19) -0.005(2) 0.000(2) C025 0.023(3) 0.024(3) 0.030(3) 0.003(2) -0.014(3) -0.010(2) C026 0.010(3) 0.020(3) 0.023(3) -0.002(2) -0.002(2) -0.002(2) C16 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1D 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1E 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1F 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1C 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1B 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C028 0.009(2) 0.017(2) 0.014(2) -0.0018(19) -0.001(2) -0.001(2) C029 0.033(4) 0.047(4) 0.035(3) 0.001(3) -0.018(3) -0.022(3) C02A 0.024(3) 0.019(3) 0.042(3) 0.006(2) -0.019(3) -0.005(2) C02B 0.021(3) 0.022(3) 0.018(3) -0.001(2) -0.007(2) -0.001(2) C02C 0.022(3) 0.018(3) 0.017(3) -0.006(2) 0.000(2) -0.006(2) C02D 0.017(3) 0.021(3) 0.017(2) 0.001(2) -0.006(2) -0.002(2) N02E 0.075(5) 0.060(5) 0.064(5) 0.005(4) -0.030(4) -0.033(4) C02F 0.016(3) 0.014(2) 0.014(2) -0.0002(19) -0.005(2) -0.002(2) C02G 0.016(3) 0.013(2) 0.021(3) -0.001(2) -0.006(2) -0.003(2) C02H 0.031(4) 0.022(3) 0.028(3) -0.008(2) -0.001(3) -0.011(3) C02I 0.027(3) 0.027(3) 0.038(3) 0.007(3) -0.017(3) -0.016(3) C0 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C2 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C15 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C3 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C4 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C28 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C02K 0.027(3) 0.019(3) 0.037(3) 0.000(2) -0.011(3) -0.010(2) C02L 0.020(3) 0.031(3) 0.033(3) 0.005(3) -0.006(3) -0.008(3) C02M 0.021(3) 0.027(3) 0.025(3) 0.002(2) -0.007(3) 0.003(2) C02N 0.016(3) 0.030(3) 0.025(3) 0.004(2) -0.005(2) -0.003(2) C02O 0.022(3) 0.047(4) 0.019(3) -0.002(3) -0.003(3) -0.011(3) C22 0.039(6) 0.026(5) 0.029(6) 0.011(4) -0.024(5) -0.022(4) C24 0.042(6) 0.027(5) 0.030(5) 0.008(4) -0.025(5) -0.017(5) C26 0.063(8) 0.041(6) 0.034(6) 0.014(5) -0.034(6) -0.032(6) C27 0.078(9) 0.030(6) 0.063(8) 0.028(6) -0.055(8) -0.025(6) C25 0.054(8) 0.037(6) 0.056(8) 0.022(6) -0.043(7) -0.020(6) C23 0.036(6) 0.029(6) 0.062(7) 0.015(6) -0.034(6) -0.012(5) C02Q 0.018(3) 0.013(2) 0.026(3) -0.002(2) -0.007(2) -0.001(2) C02R 0.019(3) 0.044(4) 0.020(3) 0.002(3) -0.006(2) -0.013(3) C02S 0.015(3) 0.026(3) 0.024(3) -0.002(2) -0.004(2) -0.004(2) C02T 0.026(3) 0.031(3) 0.033(3) -0.012(3) -0.007(3) -0.009(3) C02U 0.024(3) 0.029(3) 0.014(2) -0.001(2) -0.004(2) -0.014(2) C02V 0.023(3) 0.025(3) 0.042(4) 0.010(3) -0.010(3) -0.008(3) C02W 0.021(3) 0.036(3) 0.019(3) -0.002(2) -0.005(2) -0.010(3) N02X 0.033(3) 0.052(4) 0.043(4) 0.008(3) -0.007(3) -0.019(3) C02Y 0.025(3) 0.017(3) 0.036(3) 0.001(2) -0.014(3) -0.005(2) C02Z 0.023(3) 0.024(3) 0.022(3) -0.010(2) -0.002(3) 0.003(2) C030 0.025(3) 0.035(3) 0.015(3) -0.001(2) -0.006(3) 0.000(3) C031 0.026(3) 0.020(3) 0.017(3) 0.002(2) -0.004(2) -0.011(2) C032 0.017(3) 0.018(3) 0.018(3) -0.004(2) 0.000(2) -0.004(2) N033 0.063(5) 0.093(6) 0.043(4) -0.016(4) -0.006(4) -0.051(4) C034 0.022(3) 0.028(3) 0.033(3) -0.005(3) -0.001(3) -0.002(3) C035 0.046(4) 0.012(3) 0.032(3) 0.002(2) -0.025(3) -0.015(3) C036 0.035(4) 0.019(3) 0.042(4) 0.012(3) -0.019(3) -0.010(3) C037 0.010(3) 0.019(3) 0.014(2) -0.005(2) 0.001(2) 0.001(2) C038 0.025(3) 0.043(4) 0.017(3) -0.003(3) -0.007(3) 0.005(3) C039 0.023(3) 0.016(3) 0.019(3) 0.000(2) -0.005(2) -0.007(2) C03B 0.017(3) 0.028(3) 0.018(3) -0.001(2) -0.006(2) -0.009(2) C03D 0.023(3) 0.032(3) 0.033(3) 0.001(3) -0.010(3) -0.014(3) C03E 0.046(4) 0.060(5) 0.037(4) -0.001(3) -0.014(4) -0.038(4) C03F 0.017(3) 0.049(4) 0.022(3) -0.001(3) -0.004(3) -0.009(3) C03G 0.037(4) 0.050(4) 0.016(3) -0.015(3) -0.005(3) 0.009(3) C03H 0.027(3) 0.013(3) 0.023(3) -0.004(2) -0.006(3) -0.001(2) C03I 0.035(4) 0.034(3) 0.018(3) 0.003(2) -0.008(3) -0.006(3) C03J 0.028(3) 0.035(3) 0.027(3) 0.008(3) -0.016(3) 0.000(3) C03K 0.027(3) 0.031(3) 0.027(3) -0.011(3) -0.009(3) 0.008(3) C03L 0.027(3) 0.042(4) 0.020(3) 0.000(3) -0.009(3) -0.016(3) C03M 0.046(5) 0.062(5) 0.039(4) -0.006(4) -0.008(4) -0.026(4) C03N 0.040(4) 0.027(3) 0.044(4) 0.004(3) -0.021(3) -0.014(3) C03O 0.030(4) 0.027(3) 0.023(3) -0.008(2) 0.003(3) -0.008(3) C03P 0.036(4) 0.019(3) 0.041(4) -0.005(3) -0.021(3) -0.004(3) C17 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C03R 0.036(4) 0.069(5) 0.043(4) -0.006(4) -0.022(4) -0.013(4) C03S 0.050(5) 0.045(4) 0.040(4) 0.001(3) -0.023(4) -0.011(4) C18 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C03U 0.024(3) 0.021(3) 0.048(4) -0.003(3) -0.007(3) -0.010(3) C03V 0.029(4) 0.038(4) 0.045(4) 0.006(3) -0.015(3) -0.017(3) C03W 0.057(5) 0.042(4) 0.052(4) 0.004(3) -0.025(4) -0.025(4) C03X 0.034(4) 0.040(4) 0.028(3) 0.004(3) -0.013(3) -0.020(3) C19 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C20 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C5 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C13 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C14 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C11 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C6 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C12 0.038(2) 0.050(2) 0.0230(17) -0.0181(16) -0.0009(15) -0.0209(18) C21 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C046 0.078(6) 0.043(5) 0.069(6) 0.014(4) -0.039(5) -0.033(4) C047 0.027(4) 0.082(7) 0.080(6) -0.041(5) -0.006(4) -0.003(4) C049 0.043(4) 0.060(5) 0.045(4) 0.003(4) -0.017(4) -0.025(4) C04A 0.057(5) 0.048(4) 0.059(5) 0.006(4) -0.020(4) -0.033(4) N04B 0.104(7) 0.096(7) 0.056(5) -0.003(5) -0.010(5) -0.056(6) N5 0.088(11) 0.053(8) 0.061(8) 0.042(7) -0.051(9) -0.057(8) C7 0.081(13) 0.029(7) 0.052(9) 0.000(6) -0.042(10) -0.020(8) C10 0.026(9) 0.085(14) 0.097(16) -0.028(12) 0.003(10) 0.006(9) C1A 0.0262(16) 0.071(5) 0.0239(17) -0.001(2) -0.0086(14) -0.022(3) C1G 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1I 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1K 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1L 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1J 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1H 0.075(10) 0.037(7) 0.051(7) 0.021(6) -0.041(7) -0.033(7) C1 0.051(5) 0.044(4) 0.022(3) 0.016(3) -0.003(4) -0.015(4) C9 0.051(5) 0.044(4) 0.022(3) 0.016(3) -0.003(4) -0.015(4) N8 0.051(5) 0.044(4) 0.022(3) 0.016(3) -0.003(4) -0.015(4) 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' 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' S S 0.1246 0.1234 '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 O004 Ir01 O009 87.68(13) . . ? N00A Ir01 O004 78.53(15) . . ? N00A Ir01 O009 103.88(15) . . ? N00D Ir01 O004 103.57(14) . . ? N00D Ir01 O009 83.45(14) . . ? N00D Ir01 N00A 172.52(15) . . ? C00V Ir01 O004 174.72(17) . . ? C00V Ir01 O009 89.00(16) . . ? C00V Ir01 N00A 98.31(18) . . ? C00V Ir01 N00D 80.11(18) . . ? C00V Ir01 C01M 92.78(19) . . ? C01M Ir01 O004 90.86(16) . . ? C01M Ir01 O009 175.12(17) . . ? C01M Ir01 N00A 80.37(19) . . ? C01M Ir01 N00D 92.37(18) . . ? O005 Ir02 C037 28.96(14) . . ? O006 Ir02 O005 58.18(12) . . ? O006 Ir02 C037 29.33(14) . . ? N00C Ir02 O005 81.55(15) . . ? N00C Ir02 O006 98.72(15) . . ? N00C Ir02 N00N 172.72(16) . . ? N00C Ir02 C037 88.35(16) . . ? N00N Ir02 O005 105.49(15) . . ? N00N Ir02 O006 86.78(15) . . ? N00N Ir02 C037 98.73(16) . . ? C01D Ir02 O005 164.36(17) . . ? C01D Ir02 O006 108.50(18) . . ? C01D Ir02 N00C 93.4(2) . . ? C01D Ir02 N00N 80.3(2) . . ? C01D Ir02 C01Y 88.0(2) . . ? C01D Ir02 C037 136.84(19) . . ? C01Y Ir02 O005 105.59(17) . . ? C01Y Ir02 O006 163.48(17) . . ? C01Y Ir02 N00C 80.48(19) . . ? C01Y Ir02 N00N 95.61(19) . . ? C01Y Ir02 C037 134.55(18) . . ? C03P S003 C01G 91.8(3) . . ? C02F O004 Ir01 126.0(3) . . ? C037 O005 Ir02 88.6(3) . . ? C037 O006 Ir02 93.2(3) . . ? C00O O007 C03I 117.2(4) . . ? C01E O008 C023 117.8(4) . . ? C02G O009 Ir01 124.9(3) . . ? C00M N00A Ir01 111.3(3) . . ? C00M N00A C010 105.5(4) . . ? C010 N00A Ir01 138.5(3) . . ? C00J N00B C014 128.5(4) . . ? C00U N00B C00J 107.6(4) . . ? C00U N00B C014 123.8(4) . . ? C01K N00C Ir02 139.5(3) . . ? C020 N00C Ir02 112.8(3) . . ? C020 N00C C01K 107.0(4) . . ? C00U N00D Ir01 113.3(3) . . ? C00U N00D C00Y 106.0(4) . . ? C00Y N00D Ir01 140.7(3) . . ? C00G N00E C00W 127.4(4) . . ? C00M N00E C00G 107.7(4) . . ? C00M N00E C00W 124.4(4) . . ? C011 N00F C0 129.3(8) . . ? C011 N00F C6 125.0(8) . . ? C01J N00F C011 107.6(4) . . ? C01J N00F C0 122.7(8) . . ? C01J N00F C6 126.9(8) . . ? N00E C00G C00P 130.4(5) . . ? C010 C00G N00E 105.2(4) . . ? C010 C00G C00P 124.2(5) . . ? C01N N00H C22 128.0(6) . . ? C01N N00H C1G 127.8(13) . . ? C020 N00H C01N 107.8(4) . . ? C020 N00H C22 123.4(6) . . ? C020 N00H C1G 124.1(13) . . ? C00P C00I C00X 120.6(5) . . ? C013 C00I C00P 117.2(5) . . ? C013 C00I C00X 122.1(5) . . ? N00B C00J C01Z 130.0(4) . . ? C00Y C00J N00B 106.6(4) . . ? C00Y C00J C01Z 123.3(4) . . ? C034 O00K C047 117.8(5) . . ? C00X C00L C010 117.0(5) . . ? C00X C00L C012 120.6(5) . . ? C012 C00L C010 122.4(5) . . ? N00A C00M N00E 111.8(4) . . ? N00A C00M C00R 119.3(4) . . ? N00E C00M C00R 128.6(5) . . ? C01J N00N Ir02 112.1(4) . . ? C01J N00N C03B 106.8(4) . . ? C03B N00N Ir02 140.4(3) . . ? O007 C00O C01S 123.9(5) . . ? O007 C00O C028 115.7(4) . . ? C01S C00O C028 120.5(5) . . ? C00G C00P C00I 115.7(4) . . ? C01B C00P C00G 124.5(5) . . ? C01B C00P C00I 119.7(5) . . ? C016 C00Q H00Q 120.1 . . ? C016 C00Q C021 119.8(5) . . ? C021 C00Q H00Q 120.1 . . ? C01A C00R C00M 127.8(5) . . ? C01A C00R C01M 121.8(5) . . ? C01M C00R C00M 110.4(4) . . ? C02K O00S C04A 118.1(5) . . ? C00V C00T C00U 111.0(4) . . ? C024 C00T C00U 127.5(5) . . ? C024 C00T C00V 121.5(5) . . ? N00B C00U C00T 131.8(5) . . ? N00D C00U N00B 110.5(4) . . ? N00D C00U C00T 117.5(4) . . ? C00T C00V Ir01 117.1(4) . . ? C028 C00V Ir01 126.8(4) . . ? C028 C00V C00T 116.0(5) . . ? C01F C00W N00E 118.9(5) . . ? C01F C00W C01I 123.0(5) . . ? C01I C00W N00E 118.0(5) . . ? C00L C00X C00I 121.2(5) . . ? C00L C00X C025 117.5(5) . . ? C025 C00X C00I 121.2(5) . . ? N00D C00Y C022 129.9(5) . . ? C00J C00Y N00D 109.2(4) . . ? C00J C00Y C022 121.0(4) . . ? C013 C00Z H00Z 120.2 . . ? C013 C00Z C017 119.6(5) . . ? C017 C00Z H00Z 120.2 . . ? N00A C010 C00L 130.0(5) . . ? C00G C010 N00A 109.8(4) . . ? C00G C010 C00L 120.3(5) . . ? N00F C011 C16 130.2(9) . . ? N00F C011 C1A 129.1(10) . . ? C03B C011 N00F 106.2(5) . . ? C03B C011 C16 123.5(8) . . ? C03B C011 C1A 124.7(10) . . ? C00L C012 H012 119.9 . . ? C02Y C012 C00L 120.3(5) . . ? C02Y C012 H012 119.9 . . ? C00I C013 H013 118.9 . . ? C00Z C013 C00I 122.2(5) . . ? C00Z C013 H013 118.9 . . ? C01W C014 N00B 119.4(5) . . ? C01W C014 C02D 121.8(5) . . ? C02D C014 N00B 118.8(5) . . ? C022 C015 C01C 120.3(5) . . ? C038 C015 C01C 121.7(5) . . ? C038 C015 C022 118.0(5) . . ? C00Q C016 C01O 120.3(5) . . ? C00Q C016 C037 122.0(4) . . ? C01O C016 C037 117.8(4) . . ? C00Z C017 H017 120.0 . . ? C01B C017 C00Z 120.0(5) . . ? C01B C017 H017 120.0 . . ? C01H C018 C01N 125.2(5) . . ? C01H C018 C01Q 119.2(5) . . ? C01N C018 C01Q 115.6(5) . . ? C01E C019 H019 119.4 . . ? C01E C019 C01M 121.1(5) . . ? C01M C019 H019 119.4 . . ? C00R C01A H01A 119.7 . . ? C00R C01A C01R 120.6(5) . . ? C01R C01A H01A 119.7 . . ? C00P C01B H01B 119.4 . . ? C017 C01B C00P 121.3(5) . . ? C017 C01B H01B 119.4 . . ? C01Z C01C C015 120.9(5) . . ? C030 C01C C015 121.4(5) . . ? C030 C01C C01Z 117.6(5) . . ? C01V C01D Ir02 125.5(4) . . ? C01V C01D C02C 116.9(5) . . ? C02C C01D Ir02 117.6(4) . . ? O008 C01E C01R 123.4(5) . . ? C019 C01E O008 114.6(5) . . ? C019 C01E C01R 122.0(5) . . ? C00W C01F H01F 121.3 . . ? C00W C01F C02V 117.4(5) . . ? C02V C01F H01F 121.3 . . ? C02G C01G S003 118.2(4) . . ? C035 C01G S003 112.8(4) . . ? C035 C01G C02G 129.0(5) . . ? C018 C01H H01H 119.5 . . ? C01U C01H C018 121.0(6) . . ? C01U C01H H01H 119.5 . . ? C00W C01I H01I 121.1 . . ? C00W C01I C02T 117.8(5) . . ? C02T C01I H01I 121.1 . . ? N00F C01J C02C 130.3(5) . . ? N00N C01J N00F 110.4(5) . . ? N00N C01J C02C 119.1(5) . . ? N00C C01K C026 129.8(5) . . ? C01N C01K N00C 109.0(5) . . ? C01N C01K C026 121.2(5) . . ? C022 C01L H01L 119.7 . . ? C03K C01L H01L 119.7 . . ? C03K C01L C022 120.6(5) . . ? C00R C01M Ir01 116.9(4) . . ? C019 C01M Ir01 127.1(4) . . ? C019 C01M C00R 115.9(5) . . ? N00H C01N C018 130.2(5) . . ? C01K C01N N00H 105.9(5) . . ? C01K C01N C018 123.9(5) . . ? C016 C01O H01O 120.1 . . ? C031 C01O C016 119.9(5) . . ? C031 C01O H01O 120.1 . . ? C01Y C01P H01P 119.7 . . ? C02K C01P H01P 119.7 . . ? C02K C01P C01Y 120.7(5) . . ? C018 C01Q C01T 121.1(5) . . ? C03X C01Q C018 117.5(5) . . ? C03X C01Q C01T 121.4(5) . . ? C01A C01R H01R 120.7 . . ? C01E C01R C01A 118.5(5) . . ? C01E C01R H01R 120.7 . . ? C00O C01S H01S 120.4 . . ? C024 C01S C00O 119.2(5) . . ? C024 C01S H01S 120.4 . . ? C026 C01T C01Q 120.7(5) . . ? C03D C01T C01Q 121.9(5) . . ? C03D C01T C026 117.4(5) . . ? C01H C01U H01U 120.2 . . ? C01H C01U C029 119.6(6) . . ? C029 C01U H01U 120.2 . . ? C01D C01V H01V 119.2 . . ? C034 C01V C01D 121.7(5) . . ? C034 C01V H01V 119.2 . . ? C014 C01W H01W 120.4 . . ? C014 C01W C03H 119.3(5) . . ? C03H C01W H01W 120.4 . . ? C02D C01X H01X 119.4 . . ? C02Z C01X H01X 119.4 . . ? C02Z C01X C02D 121.1(5) . . ? C01P C01Y Ir02 127.0(4) . . ? C01P C01Y C02Q 117.5(5) . . ? C02Q C01Y Ir02 115.2(4) . . ? C01C C01Z C00J 116.0(4) . . ? C02B C01Z C00J 125.0(5) . . ? C02B C01Z C01C 119.0(5) . . ? N00C C020 N00H 110.3(5) . . ? N00C C020 C02Q 118.3(5) . . ? N00H C020 C02Q 131.4(5) . . ? C00Q C021 C02F 119.5(4) . . ? C039 C021 C00Q 118.8(4) . . ? C039 C021 C02F 121.7(4) . . ? C015 C022 C00Y 117.4(5) . . ? C01L C022 C00Y 123.3(5) . . ? C01L C022 C015 119.3(5) . . ? O008 C023 H02A 109.5 . . ? O008 C023 H02B 109.5 . . ? O008 C023 H02C 109.5 . . ? H02A C023 H02B 109.5 . . ? H02A C023 H02C 109.5 . . ? H02B C023 H02C 109.5 . . ? C00T C024 H024 119.8 . . ? C01S C024 C00T 120.4(5) . . ? C01S C024 H024 119.8 . . ? C00X C025 H025 119.5 . . ? C02I C025 C00X 121.0(5) . . ? C02I C025 H025 119.5 . . ? C01T C026 C01K 116.8(5) . . ? C02S C026 C01K 123.3(5) . . ? C02S C026 C01T 119.9(5) . . ? C1D C16 C011 121.5(11) . . ? C1D C16 C1B 120.0 . . ? C1B C16 C011 118.3(11) . . ? C16 C1D H1D 120.0 . . ? C1E C1D C16 120.0 . . ? C1E C1D H1D 120.0 . . ? C1D C1E H1E 120.0 . . ? C1D C1E C1F 120.0 . . ? C1F C1E H1E 120.0 . . ? C1E C1F H1F 120.0 . . ? C1E C1F C1C 120.0 . . ? C1C C1F H1F 120.0 . . ? C1F C1C H1C 120.0 . . ? C1B C1C C1F 120.0 . . ? C1B C1C H1C 120.0 . . ? C16 C1B C02R 119.8(11) . . ? C1C C1B C16 120.0 . . ? C1C C1B C02R 120.2(11) . . ? C00O C028 C00V 122.4(5) . . ? C00O C028 H028 118.8 . . ? C00V C028 H028 118.8 . . ? C01U C029 H029 119.4 . . ? C03X C029 C01U 121.2(5) . . ? C03X C029 H029 119.4 . . ? C02Q C02A H02D 120.1 . . ? C036 C02A H02D 120.1 . . ? C036 C02A C02Q 119.8(5) . . ? C01Z C02B H02E 119.3 . . ? C02M C02B C01Z 121.5(5) . . ? C02M C02B H02E 119.3 . . ? C01D C02C C01J 110.5(5) . . ? C02H C02C C01D 121.2(5) . . ? C02H C02C C01J 128.3(5) . . ? C014 C02D C01X 118.1(5) . . ? C014 C02D H02F 120.9 . . ? C01X C02D H02F 120.9 . . ? O004 C02F C021 114.1(4) . . ? O004 C02F C032 126.3(5) . . ? C032 C02F C021 119.6(5) . . ? O009 C02G C01G 113.8(4) . . ? O009 C02G C032 127.4(5) . . ? C032 C02G C01G 118.8(5) . . ? C02C C02H H02H 119.9 . . ? C03O C02H C02C 120.2(6) . . ? C03O C02H H02H 119.9 . . ? C025 C02I H02I 119.6 . . ? C025 C02I C02Y 120.7(5) . . ? C02Y C02I H02I 119.6 . . ? C2 C0 N00F 126.9(9) . . ? C2 C0 C28 120.0 . . ? C28 C0 N00F 113.1(9) . . ? C0 C2 H2 120.0 . . ? C15 C2 C0 120.0 . . ? C15 C2 H2 120.0 . . ? C2 C15 H15 120.0 . . ? C3 C15 C2 120.0 . . ? C3 C15 H15 120.0 . . ? C15 C3 H3 120.0 . . ? C4 C3 C15 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C3 C4 C28 120.0 . . ? C28 C4 H4 120.0 . . ? C0 C28 H28 120.0 . . ? C4 C28 C0 120.0 . . ? C4 C28 H28 120.0 . . ? O00S C02K C01P 124.7(5) . . ? O00S C02K C036 114.2(5) . . ? C01P C02K C036 121.1(5) . . ? C02N C02L H02L 120.1 . . ? C03D C02L H02L 120.1 . . ? C03D C02L C02N 119.9(5) . . ? C02B C02M H02M 119.8 . . ? C02B C02M C03J 120.3(5) . . ? C03J C02M H02M 119.8 . . ? C02L C02N H02N 120.0 . . ? C02S C02N C02L 119.9(5) . . ? C02S C02N H02N 120.0 . . ? C03F C02O H02O 119.8 . . ? C03F C02O C03L 120.4(6) . . ? C03L C02O H02O 119.8 . . ? C24 C22 N00H 118.7(6) . . ? C24 C22 C23 120.0 . . ? C23 C22 N00H 121.3(6) . . ? C22 C24 H24 120.0 . . ? C26 C24 C22 120.0 . . ? C26 C24 H24 120.0 . . ? C24 C26 H26 120.0 . . ? C24 C26 C27 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 H27 120.0 . . ? C25 C27 C26 120.0 . . ? C25 C27 H27 120.0 . . ? C27 C25 H25 120.0 . . ? C23 C25 C27 120.0 . . ? C23 C25 H25 120.0 . . ? C22 C23 H23 120.0 . . ? C25 C23 C22 120.0 . . ? C25 C23 H23 120.0 . . ? C01Y C02Q C020 111.8(5) . . ? C02A C02Q C01Y 121.0(5) . . ? C02A C02Q C020 127.2(5) . . ? C02U C02R C1B 119.3(9) . . ? C02U C02R C17 120.1(11) . . ? C03F C02R C1B 123.2(9) . . ? C03F C02R C02U 117.3(5) . . ? C03F C02R C17 122.5(11) . . ? C026 C02S H02S 119.5 . . ? C02N C02S C026 121.0(5) . . ? C02N C02S H02S 119.5 . . ? C01I C02T H02T 119.7 . . ? C03U C02T C01I 120.6(6) . . ? C03U C02T H02T 119.7 . . ? C02R C02U C03B 118.0(5) . . ? C02W C02U C02R 119.9(5) . . ? C02W C02U C03B 122.1(5) . . ? C01F C02V H02V 119.6 . . ? C03U C02V C01F 120.8(6) . . ? C03U C02V H02V 119.6 . . ? C02U C02W H02W 119.6 . . ? C03L C02W C02U 120.8(5) . . ? C03L C02W H02W 119.6 . . ? C012 C02Y C02I 119.4(5) . . ? C012 C02Y H02Y 120.3 . . ? C02I C02Y H02Y 120.3 . . ? C01X C02Z H02Z 120.0 . . ? C01X C02Z C03H 120.0(5) . . ? C03H C02Z H02Z 120.0 . . ? C01C C030 H030 119.1 . . ? C03J C030 C01C 121.9(5) . . ? C03J C030 H030 119.1 . . ? C01O C031 H031 119.6 . . ? C039 C031 C01O 120.7(5) . . ? C039 C031 H031 119.6 . . ? C02F C032 H032 116.3 . . ? C02G C032 C02F 127.4(5) . . ? C02G C032 H032 116.3 . . ? O00K C034 C01V 124.8(6) . . ? O00K C034 C03O 115.1(5) . . ? C01V C034 C03O 120.0(6) . . ? C01G C035 H035 125.8 . . ? C01G C035 C03N 108.3(5) . . ? C03N C035 H035 125.8 . . ? C02A C036 C02K 119.9(5) . . ? C02A C036 H036 120.1 . . ? C02K C036 H036 120.1 . . ? O005 C037 Ir02 62.5(3) . . ? O005 C037 O006 119.6(5) . . ? O005 C037 C016 122.7(4) . . ? O006 C037 Ir02 57.5(3) . . ? O006 C037 C016 117.7(4) . . ? C016 C037 Ir02 171.9(4) . . ? C015 C038 H038 119.3 . . ? C03G C038 C015 121.4(6) . . ? C03G C038 H038 119.3 . . ? C021 C039 H039 119.7 . . ? C031 C039 C021 120.5(5) . . ? C031 C039 H039 119.7 . . ? N00N C03B C011 108.8(5) . . ? N00N C03B C02U 130.6(5) . . ? C011 C03B C02U 120.6(5) . . ? C01T C03D H03D 119.3 . . ? C02L C03D C01T 121.4(5) . . ? C02L C03D H03D 119.3 . . ? N033 C03E C03M 179.7(8) . . ? C02O C03F C02R 122.4(6) . . ? C02O C03F H03F 118.8 . . ? C02R C03F H03F 118.8 . . ? C038 C03G H03G 119.8 . . ? C038 C03G C03K 120.3(5) . . ? C03K C03G H03G 119.8 . . ? C01W C03H C02Z 119.7(5) . . ? C01W C03H H03H 120.2 . . ? C02Z C03H H03H 120.2 . . ? O007 C03I H03A 109.5 . . ? O007 C03I H03B 109.5 . . ? O007 C03I H03C 109.5 . . ? H03A C03I H03B 109.5 . . ? H03A C03I H03C 109.5 . . ? H03B C03I H03C 109.5 . . ? C02M C03J H03J 120.1 . . ? C030 C03J C02M 119.7(5) . . ? C030 C03J H03J 120.1 . . ? C01L C03K C03G 120.0(5) . . ? C01L C03K H03K 120.0 . . ? C03G C03K H03K 120.0 . . ? C02O C03L C02W 119.1(5) . . ? C02O C03L H03L 120.4 . . ? C02W C03L H03L 120.4 . . ? C03E C03M H03Q 109.5 . . ? C03E C03M H03R 109.5 . . ? C03E C03M H03S 109.5 . . ? H03Q C03M H03R 109.5 . . ? H03Q C03M H03S 109.5 . . ? H03R C03M H03S 109.5 . . ? C035 C03N H03N 122.9 . . ? C03P C03N C035 114.3(6) . . ? C03P C03N H03N 122.9 . . ? C02H C03O C034 119.9(5) . . ? C02H C03O H03O 120.1 . . ? C034 C03O H03O 120.1 . . ? S003 C03P H03P 123.6 . . ? C03N C03P S003 112.8(5) . . ? C03N C03P H03P 123.6 . . ? C18 C17 C02R 120.9(15) . . ? C1A C17 C02R 123.6(16) . . ? C1A C17 C18 115.5(10) . . ? H03E C03R H03I 109.5 . . ? H03E C03R H03M 109.5 . . ? H03I C03R H03M 109.5 . . ? C03S C03R H03E 109.5 . . ? C03S C03R H03I 109.5 . . ? C03S C03R H03M 109.5 . . ? N02E C03S C03R 179.5(10) . . ? C17 C18 H18 118.7 . . ? C21 C18 C17 122.6(13) . . ? C21 C18 H18 118.7 . . ? C02T C03U H03U 119.8 . . ? C02V C03U C02T 120.3(6) . . ? C02V C03U H03U 119.8 . . ? N02X C03V C049 177.8(8) . . ? H03T C03W H03V 109.5 . . ? H03T C03W H03W 109.5 . . ? H03V C03W H03W 109.5 . . ? C046 C03W H03T 109.5 . . ? C046 C03W H03V 109.5 . . ? C046 C03W H03W 109.5 . . ? C01Q C03X H03X 119.3 . . ? C029 C03X C01Q 121.3(6) . . ? C029 C03X H03X 119.3 . . ? C20 C19 H19 118.9 . . ? C20 C19 C1A 122.3(13) . . ? C1A C19 H19 118.9 . . ? C19 C20 H20 120.3 . . ? C19 C20 C21 119.4(12) . . ? C21 C20 H20 120.3 . . ? C13 C5 H5 120.0 . . ? C13 C5 C12 120.0 . . ? C12 C5 H5 120.0 . . ? C5 C13 H13 120.0 . . ? C14 C13 C5 120.0 . . ? C14 C13 H13 120.0 . . ? C13 C14 H14 120.0 . . ? C13 C14 C11 120.0 . . ? C11 C14 H14 120.0 . . ? C14 C11 H11 120.0 . . ? C6 C11 C14 120.0 . . ? C6 C11 H11 120.0 . . ? C11 C6 N00F 124.9(9) . . ? C12 C6 N00F 114.9(9) . . ? C12 C6 C11 120.0 . . ? C5 C12 H12 120.0 . . ? C6 C12 C5 120.0 . . ? C6 C12 H12 120.0 . . ? C18 C21 C20 120.4(13) . . ? C18 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? N04B C046 C03W 178.9(10) . . ? O00K C047 H04A 109.5 . . ? O00K C047 H04B 109.5 . . ? O00K C047 H04C 109.5 . . ? H04A C047 H04B 109.5 . . ? H04A C047 H04C 109.5 . . ? H04B C047 H04C 109.5 . . ? C03V C049 H04G 109.5 . . ? C03V C049 H04H 109.5 . . ? C03V C049 H04I 109.5 . . ? H04G C049 H04H 109.5 . . ? H04G C049 H04I 109.5 . . ? H04H C049 H04I 109.5 . . ? O00S C04A H04D 109.5 . . ? O00S C04A H04E 109.5 . . ? O00S C04A H04F 109.5 . . ? H04D C04A H04E 109.5 . . ? H04D C04A H04F 109.5 . . ? H04E C04A H04F 109.5 . . ? N5 C7 C10 170.7(18) . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C17 C1A C011 112.8(14) . . ? C19 C1A C011 127.3(15) . . ? C19 C1A C17 119.6(12) . . ? C1I C1G N00H 119.4(14) . . ? C1I C1G C1H 120.0 . . ? C1H C1G N00H 120.5(14) . . ? C1G C1I H1I 120.0 . . ? C1K C1I C1G 120.0 . . ? C1K C1I H1I 120.0 . . ? C1I C1K H1K 120.0 . . ? C1I C1K C1L 120.0 . . ? C1L C1K H1K 120.0 . . ? C1K C1L H1L 120.0 . . ? C1J C1L C1K 120.0 . . ? C1J C1L H1L 120.0 . . ? C1L C1J H1J 120.0 . . ? C1H C1J C1L 120.0 . . ? C1H C1J H1J 120.0 . . ? C1G C1H H1H 120.0 . . ? C1J C1H C1G 120.0 . . ? C1J C1H H1H 120.0 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1G 109.5 . . ? H1B C1 H1G 109.5 . . ? C9 C1 H1A 109.5 . . ? C9 C1 H1B 109.5 . . ? C9 C1 H1G 109.5 . . ? N8 C9 C1 175.4(17) . . ? 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 Ir01 O004 2.140(3) . ? Ir01 O009 2.153(3) . ? Ir01 N00A 2.088(4) . ? Ir01 N00D 2.057(4) . ? Ir01 C00V 1.967(5) . ? Ir01 C01M 1.976(5) . ? Ir02 O005 2.318(3) . ? Ir02 O006 2.206(4) . ? Ir02 N00C 2.049(4) . ? Ir02 N00N 2.073(4) . ? Ir02 C01D 1.975(6) . ? Ir02 C01Y 1.987(6) . ? Ir02 C037 2.613(5) . ? S003 C01G 1.712(5) . ? S003 C03P 1.690(6) . ? O004 C02F 1.278(6) . ? O005 C037 1.266(6) . ? O006 C037 1.282(6) . ? O007 C00O 1.370(6) . ? O007 C03I 1.428(7) . ? O008 C01E 1.382(6) . ? O008 C023 1.410(7) . ? O009 C02G 1.274(6) . ? N00A C00M 1.340(6) . ? N00A C010 1.397(6) . ? N00B C00J 1.391(6) . ? N00B C00U 1.365(6) . ? N00B C014 1.448(6) . ? N00C C01K 1.389(6) . ? N00C C020 1.334(7) . ? N00D C00U 1.353(6) . ? N00D C00Y 1.399(6) . ? N00E C00G 1.405(6) . ? N00E C00M 1.348(6) . ? N00E C00W 1.448(6) . ? N00F C011 1.395(7) . ? N00F C01J 1.363(7) . ? N00F C0 1.456(6) . ? N00F C6 1.409(7) . ? C00G C00P 1.426(7) . ? C00G C010 1.384(7) . ? N00H C01N 1.394(7) . ? N00H C020 1.362(7) . ? N00H C22 1.438(7) . ? N00H C1G 1.416(12) . ? C00I C00P 1.426(7) . ? C00I C00X 1.464(7) . ? C00I C013 1.409(8) . ? C00J C00Y 1.375(7) . ? C00J C01Z 1.437(7) . ? O00K C034 1.363(7) . ? O00K C047 1.432(9) . ? C00L C00X 1.404(7) . ? C00L C010 1.447(7) . ? C00L C012 1.405(7) . ? C00M C00R 1.456(7) . ? N00N C01J 1.351(7) . ? N00N C03B 1.384(7) . ? C00O C01S 1.391(7) . ? C00O C028 1.395(7) . ? C00P C01B 1.407(7) . ? C00Q H00Q 0.9500 . ? C00Q C016 1.388(7) . ? C00Q C021 1.414(7) . ? C00R C01A 1.382(7) . ? C00R C01M 1.431(7) . ? O00S C02K 1.368(7) . ? O00S C04A 1.390(9) . ? C00T C00U 1.450(7) . ? C00T C00V 1.427(7) . ? C00T C024 1.405(7) . ? C00V C028 1.406(7) . ? C00W C01F 1.377(7) . ? C00W C01I 1.389(7) . ? C00X C025 1.415(7) . ? C00Y C022 1.437(7) . ? C00Z H00Z 0.9500 . ? C00Z C013 1.376(8) . ? C00Z C017 1.407(8) . ? C011 C16 1.407(13) . ? C011 C03B 1.392(7) . ? C011 C1A 1.465(19) . ? C012 H012 0.9500 . ? C012 C02Y 1.376(8) . ? C013 H013 0.9500 . ? C014 C01W 1.374(7) . ? C014 C02D 1.383(7) . ? C015 C01C 1.461(7) . ? C015 C022 1.417(7) . ? C015 C038 1.405(7) . ? C016 C01O 1.396(7) . ? C016 C037 1.490(7) . ? C017 H017 0.9500 . ? C017 C01B 1.361(8) . ? C018 C01H 1.416(8) . ? C018 C01N 1.432(7) . ? C018 C01Q 1.436(8) . ? C019 H019 0.9500 . ? C019 C01E 1.379(7) . ? C019 C01M 1.412(7) . ? C01A H01A 0.9500 . ? C01A C01R 1.387(7) . ? C01B H01B 0.9500 . ? C01C C01Z 1.422(7) . ? C01C C030 1.411(8) . ? C01D C01V 1.398(8) . ? C01D C02C 1.418(8) . ? C01E C01R 1.384(7) . ? C01F H01F 0.9500 . ? C01F C02V 1.399(8) . ? C01G C02G 1.490(7) . ? C01G C035 1.428(8) . ? C01H H01H 0.9500 . ? C01H C01U 1.370(8) . ? C01I H01I 0.9500 . ? C01I C02T 1.389(8) . ? C01J C02C 1.450(8) . ? C01K C01N 1.378(7) . ? C01K C026 1.445(7) . ? C01L H01L 0.9500 . ? C01L C022 1.411(7) . ? C01L C03K 1.375(8) . ? C01O H01O 0.9500 . ? C01O C031 1.381(7) . ? C01P H01P 0.9500 . ? C01P C01Y 1.407(7) . ? C01P C02K 1.387(8) . ? C01Q C01T 1.460(8) . ? C01Q C03X 1.416(8) . ? C01R H01R 0.9500 . ? C01S H01S 0.9500 . ? C01S C024 1.391(7) . ? C01T C026 1.419(7) . ? C01T C03D 1.410(8) . ? C01U H01U 0.9500 . ? C01U C029 1.397(9) . ? C01V H01V 0.9500 . ? C01V C034 1.395(8) . ? C01W H01W 0.9500 . ? C01W C03H 1.387(7) . ? C01X H01X 0.9500 . ? C01X C02D 1.385(7) . ? C01X C02Z 1.370(8) . ? C01Y C02Q 1.420(8) . ? C01Z C02B 1.404(7) . ? C020 C02Q 1.442(7) . ? C021 C02F 1.493(7) . ? C021 C039 1.403(7) . ? C023 H02A 0.9800 . ? C023 H02B 0.9800 . ? C023 H02C 0.9800 . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C025 C02I 1.370(8) . ? C026 C02S 1.400(8) . ? C16 C1D 1.3900 . ? C16 C1B 1.3900 . ? C1D H1D 0.9500 . ? C1D C1E 1.3900 . ? C1E H1E 0.9500 . ? C1E C1F 1.3900 . ? C1F H1F 0.9500 . ? C1F C1C 1.3900 . ? C1C H1C 0.9500 . ? C1C C1B 1.3900 . ? C1B C02R 1.506(10) . ? C028 H028 0.9500 . ? C029 H029 0.9500 . ? C029 C03X 1.363(9) . ? C02A H02D 0.9500 . ? C02A C02Q 1.406(8) . ? C02A C036 1.380(8) . ? C02B H02E 0.9500 . ? C02B C02M 1.360(8) . ? C02C C02H 1.404(7) . ? C02D H02F 0.9500 . ? N02E C03S 1.141(10) . ? C02F C032 1.400(7) . ? C02G C032 1.392(7) . ? C02H H02H 0.9500 . ? C02H C03O 1.371(9) . ? C02I H02I 0.9500 . ? C02I C02Y 1.400(8) . ? C0 C2 1.3900 . ? C0 C28 1.3900 . ? C2 H2 0.9500 . ? C2 C15 1.3900 . ? C15 H15 0.9500 . ? C15 C3 1.3900 . ? C3 H3 0.9500 . ? C3 C4 1.3900 . ? C4 H4 0.9500 . ? C4 C28 1.3900 . ? C28 H28 0.9500 . ? C02K C036 1.392(8) . ? C02L H02L 0.9500 . ? C02L C02N 1.394(8) . ? C02L C03D 1.386(8) . ? C02M H02M 0.9500 . ? C02M C03J 1.390(8) . ? C02N H02N 0.9500 . ? C02N C02S 1.372(8) . ? C02O H02O 0.9500 . ? C02O C03F 1.371(8) . ? C02O C03L 1.390(8) . ? C22 C24 1.3900 . ? C22 C23 1.3900 . ? C24 H24 0.9500 . ? C24 C26 1.3900 . ? C26 H26 0.9500 . ? C26 C27 1.3900 . ? C27 H27 0.9500 . ? C27 C25 1.3900 . ? C25 H25 0.9500 . ? C25 C23 1.3900 . ? C23 H23 0.9500 . ? C02R C02U 1.419(8) . ? C02R C03F 1.397(8) . ? C02R C17 1.451(13) . ? C02S H02S 0.9500 . ? C02T H02T 0.9500 . ? C02T C03U 1.379(9) . ? C02U C02W 1.404(7) . ? C02U C03B 1.432(7) . ? C02V H02V 0.9500 . ? C02V C03U 1.375(9) . ? C02W H02W 0.9500 . ? C02W C03L 1.390(8) . ? N02X C03V 1.143(8) . ? C02Y H02Y 0.9500 . ? C02Z H02Z 0.9500 . ? C02Z C03H 1.388(8) . ? C030 H030 0.9500 . ? C030 C03J 1.370(8) . ? C031 H031 0.9500 . ? C031 C039 1.378(7) . ? C032 H032 0.9500 . ? N033 C03E 1.126(9) . ? C034 C03O 1.398(9) . ? C035 H035 0.9500 . ? C035 C03N 1.431(8) . ? C036 H036 0.9500 . ? C038 H038 0.9500 . ? C038 C03G 1.373(9) . ? C039 H039 0.9500 . ? C03D H03D 0.9500 . ? C03E C03M 1.455(10) . ? C03F H03F 0.9500 . ? C03G H03G 0.9500 . ? C03G C03K 1.389(9) . ? C03H H03H 0.9500 . ? C03I H03A 0.9800 . ? C03I H03B 0.9800 . ? C03I H03C 0.9800 . ? C03J H03J 0.9500 . ? C03K H03K 0.9500 . ? C03L H03L 0.9500 . ? C03M H03Q 0.9800 . ? C03M H03R 0.9800 . ? C03M H03S 0.9800 . ? C03N H03N 0.9500 . ? C03N C03P 1.363(9) . ? C03O H03O 0.9500 . ? C03P H03P 0.9500 . ? C17 C18 1.438(19) . ? C17 C1A 1.433(19) . ? C03R H03E 0.9800 . ? C03R H03I 0.9800 . ? C03R H03M 0.9800 . ? C03R C03S 1.458(10) . ? C18 H18 0.9500 . ? C18 C21 1.363(17) . ? C03U H03U 0.9500 . ? C03V C049 1.441(10) . ? C03W H03T 0.9800 . ? C03W H03V 0.9800 . ? C03W H03W 0.9800 . ? C03W C046 1.452(12) . ? C03X H03X 0.9500 . ? C19 H19 0.9500 . ? C19 C20 1.354(18) . ? C19 C1A 1.409(17) . ? C20 H20 0.9500 . ? C20 C21 1.395(18) . ? C5 H5 0.9500 . ? C5 C13 1.3900 . ? C5 C12 1.3900 . ? C13 H13 0.9500 . ? C13 C14 1.3900 . ? C14 H14 0.9500 . ? C14 C11 1.3900 . ? C11 H11 0.9500 . ? C11 C6 1.3900 . ? C6 C12 1.3900 . ? C12 H12 0.9500 . ? C21 H21 0.9500 . ? C046 N04B 1.131(11) . ? C047 H04A 0.9800 . ? C047 H04B 0.9800 . ? C047 H04C 0.9800 . ? C049 H04G 0.9800 . ? C049 H04H 0.9800 . ? C049 H04I 0.9800 . ? C04A H04D 0.9800 . ? C04A H04E 0.9800 . ? C04A H04F 0.9800 . ? N5 C7 1.15(2) . ? C7 C10 1.41(2) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C1G C1I 1.3900 . ? C1G C1H 1.3900 . ? C1I H1I 0.9500 . ? C1I C1K 1.3900 . ? C1K H1K 0.9500 . ? C1K C1L 1.3900 . ? C1L H1L 0.9500 . ? C1L C1J 1.3900 . ? C1J H1J 0.9500 . ? C1J C1H 1.3900 . ? C1H H1H 0.9500 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1G 0.9800 . ? C1 C9 1.368(14) . ? C9 N8 1.153(13) . ? 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 Ir01 O004 C02F C021 -177.6(3) . . . . ? Ir01 O004 C02F C032 2.7(7) . . . . ? Ir01 O009 C02G C01G -173.0(3) . . . . ? Ir01 O009 C02G C032 6.6(7) . . . . ? Ir01 N00A C00M N00E -160.7(3) . . . . ? Ir01 N00A C00M C00R 14.4(6) . . . . ? Ir01 N00A C010 C00G 151.0(4) . . . . ? Ir01 N00A C010 C00L -28.3(8) . . . . ? Ir01 N00D C00U N00B -177.3(3) . . . . ? Ir01 N00D C00U C00T 7.6(5) . . . . ? Ir01 N00D C00Y C00J 175.9(4) . . . . ? Ir01 N00D C00Y C022 -5.1(9) . . . . ? Ir01 C00V C028 C00O -178.2(4) . . . . ? Ir02 O005 C037 O006 -6.4(5) . . . . ? Ir02 O005 C037 C016 172.7(4) . . . . ? Ir02 O006 C037 O005 6.7(5) . . . . ? Ir02 O006 C037 C016 -172.4(4) . . . . ? Ir02 N00C C01K C01N -166.7(4) . . . . ? Ir02 N00C C01K C026 14.7(9) . . . . ? Ir02 N00C C020 N00H 170.8(3) . . . . ? Ir02 N00C C020 C02Q -10.3(6) . . . . ? Ir02 N00N C01J N00F 169.8(3) . . . . ? Ir02 N00N C01J C02C -6.9(6) . . . . ? Ir02 N00N C03B C011 -165.8(4) . . . . ? Ir02 N00N C03B C02U 16.0(10) . . . . ? Ir02 C01D C01V C034 -179.9(5) . . . . ? Ir02 C01D C02C C01J -1.6(6) . . . . ? Ir02 C01D C02C C02H 177.8(4) . . . . ? Ir02 C01Y C02Q C020 6.2(6) . . . . ? Ir02 C01Y C02Q C02A -173.5(4) . . . . ? S003 C01G C02G O009 -3.9(6) . . . . ? S003 C01G C02G C032 176.5(4) . . . . ? S003 C01G C035 C03N 2.3(6) . . . . ? O004 C02F C032 C02G 0.0(9) . . . . ? O007 C00O C01S C024 178.1(4) . . . . ? O007 C00O C028 C00V -176.9(4) . . . . ? O008 C01E C01R C01A -176.8(5) . . . . ? O009 C02G C032 C02F -5.3(9) . . . . ? N00A C00M C00R C01A 171.1(5) . . . . ? N00A C00M C00R C01M -8.3(6) . . . . ? N00B C00J C00Y N00D 3.0(6) . . . . ? N00B C00J C00Y C022 -176.0(4) . . . . ? N00B C00J C01Z C01C -173.5(5) . . . . ? N00B C00J C01Z C02B 5.0(9) . . . . ? N00B C014 C01W C03H 177.4(5) . . . . ? N00B C014 C02D C01X -178.4(5) . . . . ? N00C C01K C01N N00H -2.4(6) . . . . ? N00C C01K C01N C018 176.8(5) . . . . ? N00C C01K C026 C01T -171.2(5) . . . . ? N00C C01K C026 C02S 10.3(9) . . . . ? N00C C020 C02Q C01Y 3.0(7) . . . . ? N00C C020 C02Q C02A -177.4(5) . . . . ? N00D C00Y C022 C015 169.1(5) . . . . ? N00D C00Y C022 C01L -13.2(9) . . . . ? N00E C00G C00P C00I -171.5(5) . . . . ? N00E C00G C00P C01B 7.5(9) . . . . ? N00E C00G C010 N00A 1.5(5) . . . . ? N00E C00G C010 C00L -179.0(4) . . . . ? N00E C00M C00R C01A -14.8(9) . . . . ? N00E C00M C00R C01M 165.8(5) . . . . ? N00E C00W C01F C02V -175.2(5) . . . . ? N00E C00W C01I C02T 175.0(5) . . . . ? N00F C011 C16 C1D 0(3) . . . . ? N00F C011 C16 C1B -175.3(7) . . . . ? N00F C011 C03B N00N -2.4(6) . . . . ? N00F C011 C03B C02U 176.0(5) . . . . ? N00F C011 C1A C17 179.5(10) . . . . ? N00F C011 C1A C19 5(4) . . . . ? N00F C01J C02C C01D -170.2(5) . . . . ? N00F C01J C02C C02H 10.4(10) . . . . ? N00F C0 C2 C15 -179.7(15) . . . . ? N00F C0 C28 C4 179.7(13) . . . . ? N00F C6 C12 C5 174.5(13) . . . . ? C00G N00E C00M N00A 1.3(6) . . . . ? C00G N00E C00M C00R -173.2(5) . . . . ? C00G N00E C00W C01F -92.0(6) . . . . ? C00G N00E C00W C01I 91.2(6) . . . . ? C00G C00P C01B C017 -177.6(5) . . . . ? N00H C020 C02Q C01Y -178.4(5) . . . . ? N00H C020 C02Q C02A 1.2(10) . . . . ? N00H C22 C24 C26 -179.1(9) . . . . ? N00H C22 C23 C25 179.0(9) . . . . ? N00H C1G C1I C1K 175(2) . . . . ? N00H C1G C1H C1J -175(2) . . . . ? C00I C00P C01B C017 1.3(9) . . . . ? C00I C00X C025 C02I 174.4(5) . . . . ? C00J N00B C00U N00D -0.2(6) . . . . ? C00J N00B C00U C00T 174.0(5) . . . . ? C00J N00B C014 C01W 98.4(6) . . . . ? C00J N00B C014 C02D -83.3(6) . . . . ? C00J C00Y C022 C015 -12.0(8) . . . . ? C00J C00Y C022 C01L 165.6(5) . . . . ? C00J C01Z C02B C02M -177.3(5) . . . . ? O00K C034 C03O C02H 179.7(6) . . . . ? C00L C00X C025 C02I -3.2(8) . . . . ? C00L C012 C02Y C02I -1.2(8) . . . . ? C00M N00A C010 C00G -0.8(5) . . . . ? C00M N00A C010 C00L 179.8(5) . . . . ? C00M N00E C00G C00P 173.0(5) . . . . ? C00M N00E C00G C010 -1.7(5) . . . . ? C00M N00E C00W C01F 98.1(6) . . . . ? C00M N00E C00W C01I -78.8(6) . . . . ? C00M C00R C01A C01R 177.6(5) . . . . ? C00M C00R C01M Ir01 -2.6(5) . . . . ? C00M C00R C01M C019 -178.8(4) . . . . ? N00N C01J C02C C01D 5.8(7) . . . . ? N00N C01J C02C C02H -173.6(5) . . . . ? C00O C01S C024 C00T -0.8(7) . . . . ? C00P C00G C010 N00A -173.6(5) . . . . ? C00P C00G C010 C00L 5.9(8) . . . . ? C00P C00I C00X C00L -1.3(8) . . . . ? C00P C00I C00X C025 -178.8(5) . . . . ? C00P C00I C013 C00Z -0.2(9) . . . . ? C00Q C016 C01O C031 2.0(8) . . . . ? C00Q C016 C037 O005 20.0(8) . . . . ? C00Q C016 C037 O006 -160.8(5) . . . . ? C00Q C021 C02F O004 17.1(7) . . . . ? C00Q C021 C02F C032 -163.2(5) . . . . ? C00Q C021 C039 C031 1.6(8) . . . . ? C00R C01A C01R C01E 0.8(8) . . . . ? O00S C02K C036 C02A 179.9(6) . . . . ? C00T C00V C028 C00O -1.4(7) . . . . ? C00U N00B C00J C00Y -1.8(5) . . . . ? C00U N00B C00J C01Z 175.3(5) . . . . ? C00U N00B C014 C01W -77.6(6) . . . . ? C00U N00B C014 C02D 100.6(6) . . . . ? C00U N00D C00Y C00J -3.1(5) . . . . ? C00U N00D C00Y C022 175.8(5) . . . . ? C00U C00T C00V Ir01 -6.7(6) . . . . ? C00U C00T C00V C028 176.2(4) . . . . ? C00U C00T C024 C01S -174.7(5) . . . . ? C00V C00T C00U N00B -174.8(5) . . . . ? C00V C00T C00U N00D -0.9(6) . . . . ? C00V C00T C024 C01S 2.6(8) . . . . ? C00W N00E C00G C00P 1.7(8) . . . . ? C00W N00E C00G C010 -173.0(5) . . . . ? C00W N00E C00M N00A 172.9(4) . . . . ? C00W N00E C00M C00R -1.6(8) . . . . ? C00W C01F C02V C03U -0.6(8) . . . . ? C00W C01I C02T C03U 1.1(8) . . . . ? C00X C00I C00P C00G -4.5(7) . . . . ? C00X C00I C00P C01B 176.4(5) . . . . ? C00X C00I C013 C00Z -177.7(6) . . . . ? C00X C00L C010 N00A 167.9(5) . . . . ? C00X C00L C010 C00G -11.4(7) . . . . ? C00X C00L C012 C02Y -5.1(8) . . . . ? C00X C025 C02I C02Y -3.0(9) . . . . ? C00Y N00D C00U N00B 2.0(5) . . . . ? C00Y N00D C00U C00T -173.1(4) . . . . ? C00Y C00J C01Z C01C 3.0(8) . . . . ? C00Y C00J C01Z C02B -178.4(5) . . . . ? C00Z C017 C01B C00P -0.2(9) . . . . ? C010 N00A C00M N00E -0.3(5) . . . . ? C010 N00A C00M C00R 174.7(4) . . . . ? C010 C00G C00P C00I 2.3(8) . . . . ? C010 C00G C00P C01B -178.8(5) . . . . ? C010 C00L C00X C00I 9.2(8) . . . . ? C010 C00L C00X C025 -173.3(5) . . . . ? C010 C00L C012 C02Y 175.4(5) . . . . ? C011 N00F C01J N00N 1.1(6) . . . . ? C011 N00F C01J C02C 177.3(6) . . . . ? C011 N00F C0 C2 97.7(12) . . . . ? C011 N00F C0 C28 -82.0(10) . . . . ? C011 N00F C6 C11 -90.2(11) . . . . ? C011 N00F C6 C12 95.5(10) . . . . ? C011 C16 C1D C1E -175(2) . . . . ? C011 C16 C1B C1C 175(2) . . . . ? C011 C16 C1B C02R -3.9(10) . . . . ? C012 C00L C00X C00I -170.4(5) . . . . ? C012 C00L C00X C025 7.2(8) . . . . ? C012 C00L C010 N00A -12.6(8) . . . . ? C012 C00L C010 C00G 168.1(5) . . . . ? C013 C00I C00P C00G 177.9(5) . . . . ? C013 C00I C00P C01B -1.1(8) . . . . ? C013 C00I C00X C00L 176.1(5) . . . . ? C013 C00I C00X C025 -1.3(8) . . . . ? C013 C00Z C017 C01B -1.1(9) . . . . ? C014 N00B C00J C00Y -178.3(5) . . . . ? C014 N00B C00J C01Z -1.3(9) . . . . ? C014 N00B C00U N00D 176.6(4) . . . . ? C014 N00B C00U C00T -9.2(8) . . . . ? C014 C01W C03H C02Z 1.0(8) . . . . ? C015 C01C C01Z C00J -7.1(8) . . . . ? C015 C01C C01Z C02B 174.3(5) . . . . ? C015 C01C C030 C03J -175.2(6) . . . . ? C015 C038 C03G C03K -1.2(11) . . . . ? C016 C00Q C021 C02F 179.7(4) . . . . ? C016 C00Q C021 C039 -0.8(7) . . . . ? C016 C01O C031 C039 -1.2(8) . . . . ? C017 C00Z C013 C00I 1.3(9) . . . . ? C018 C01H C01U C029 0.2(10) . . . . ? C018 C01Q C01T C026 2.5(8) . . . . ? C018 C01Q C01T C03D -179.7(5) . . . . ? C018 C01Q C03X C029 -2.3(9) . . . . ? C019 C01E C01R C01A 2.6(8) . . . . ? C01A C00R C01M Ir01 177.9(4) . . . . ? C01A C00R C01M C019 1.7(7) . . . . ? C01C C015 C022 C00Y 7.9(8) . . . . ? C01C C015 C022 C01L -169.9(5) . . . . ? C01C C015 C038 C03G 173.3(6) . . . . ? C01C C01Z C02B C02M 1.2(8) . . . . ? C01C C030 C03J C02M 0.7(10) . . . . ? C01D C01V C034 O00K 179.0(6) . . . . ? C01D C01V C034 C03O 0.3(9) . . . . ? C01D C02C C02H C03O 3.5(9) . . . . ? C01E C019 C01M Ir01 -174.1(4) . . . . ? C01E C019 C01M C00R 1.7(7) . . . . ? C01F C00W C01I C02T -1.8(8) . . . . ? C01F C02V C03U C02T 0.1(9) . . . . ? C01G S003 C03P C03N 0.6(5) . . . . ? C01G C02G C032 C02F 174.3(5) . . . . ? C01G C035 C03N C03P -1.8(7) . . . . ? C01H C018 C01N N00H -3.9(10) . . . . ? C01H C018 C01N C01K 177.2(6) . . . . ? C01H C018 C01Q C01T -176.3(5) . . . . ? C01H C018 C01Q C03X 1.2(8) . . . . ? C01H C01U C029 C03X -1.3(10) . . . . ? C01I C00W C01F C02V 1.5(8) . . . . ? C01I C02T C03U C02V -0.3(9) . . . . ? C01J N00F C011 C16 176.4(18) . . . . ? C01J N00F C011 C03B 0.8(6) . . . . ? C01J N00F C011 C1A -178.3(19) . . . . ? C01J N00F C0 C2 -90.1(12) . . . . ? C01J N00F C0 C28 90.2(9) . . . . ? C01J N00F C6 C11 80.5(11) . . . . ? C01J N00F C6 C12 -93.7(11) . . . . ? C01J N00N C03B C011 3.1(6) . . . . ? C01J N00N C03B C02U -175.1(6) . . . . ? C01J C02C C02H C03O -177.1(6) . . . . ? C01K N00C C020 N00H -1.6(6) . . . . ? C01K N00C C020 C02Q 177.3(5) . . . . ? C01K C026 C02S C02N -175.0(5) . . . . ? C01M C00R C01A C01R -3.0(7) . . . . ? C01M C019 C01E O008 175.6(4) . . . . ? C01M C019 C01E C01R -3.9(8) . . . . ? C01N N00H C020 N00C 0.1(6) . . . . ? C01N N00H C020 C02Q -178.6(6) . . . . ? C01N N00H C22 C24 -97.0(7) . . . . ? C01N N00H C22 C23 84.0(8) . . . . ? C01N N00H C1G C1I -99.3(16) . . . . ? C01N N00H C1G C1H 76.1(17) . . . . ? C01N C018 C01H C01U 179.9(6) . . . . ? C01N C018 C01Q C01T 3.6(8) . . . . ? C01N C018 C01Q C03X -178.9(5) . . . . ? C01N C01K C026 C01T 10.4(8) . . . . ? C01N C01K C026 C02S -168.1(5) . . . . ? C01O C016 C037 O005 -160.9(5) . . . . ? C01O C016 C037 O006 18.2(7) . . . . ? C01O C031 C039 C021 -0.6(8) . . . . ? C01P C01Y C02Q C020 -178.9(5) . . . . ? C01P C01Y C02Q C02A 1.4(8) . . . . ? C01P C02K C036 C02A 1.3(9) . . . . ? C01Q C018 C01H C01U -0.3(9) . . . . ? C01Q C018 C01N N00H 176.3(5) . . . . ? C01Q C018 C01N C01K -2.7(8) . . . . ? C01Q C01T C026 C01K -9.3(8) . . . . ? C01Q C01T C026 C02S 169.2(5) . . . . ? C01Q C01T C03D C02L -173.7(6) . . . . ? C01S C00O C028 C00V 3.1(8) . . . . ? C01T C01Q C03X C029 175.2(6) . . . . ? C01T C026 C02S C02N 6.5(8) . . . . ? C01U C029 C03X C01Q 2.3(10) . . . . ? C01V C01D C02C C01J 176.0(5) . . . . ? C01V C01D C02C C02H -4.6(8) . . . . ? C01V C034 C03O C02H -1.5(9) . . . . ? C01W C014 C02D C01X -0.2(8) . . . . ? C01X C02Z C03H C01W -0.4(8) . . . . ? C01Y C01P C02K O00S -178.1(5) . . . . ? C01Y C01P C02K C036 0.4(9) . . . . ? C01Z C00J C00Y N00D -174.2(4) . . . . ? C01Z C00J C00Y C022 6.7(8) . . . . ? C01Z C01C C030 C03J 1.7(9) . . . . ? C01Z C02B C02M C03J 1.2(9) . . . . ? C020 N00C C01K C01N 2.5(6) . . . . ? C020 N00C C01K C026 -176.1(5) . . . . ? C020 N00H C01N C018 -177.7(6) . . . . ? C020 N00H C01N C01K 1.4(6) . . . . ? C020 N00H C22 C24 72.2(8) . . . . ? C020 N00H C22 C23 -106.9(7) . . . . ? C020 N00H C1G C1I 87.8(15) . . . . ? C020 N00H C1G C1H -96.8(14) . . . . ? C021 C00Q C016 C01O -1.0(7) . . . . ? C021 C00Q C016 C037 178.0(4) . . . . ? C021 C02F C032 C02G -179.8(5) . . . . ? C022 C015 C01C C01Z 1.7(8) . . . . ? C022 C015 C01C C030 178.4(5) . . . . ? C022 C015 C038 C03G -4.3(10) . . . . ? C022 C01L C03K C03G 0.2(10) . . . . ? C023 O008 C01E C019 178.1(5) . . . . ? C023 O008 C01E C01R -2.4(7) . . . . ? C024 C00T C00U N00B 2.7(9) . . . . ? C024 C00T C00U N00D 176.5(5) . . . . ? C024 C00T C00V Ir01 175.7(4) . . . . ? C024 C00T C00V C028 -1.4(7) . . . . ? C025 C02I C02Y C012 5.2(9) . . . . ? C026 C01K C01N N00H 176.4(5) . . . . ? C026 C01K C01N C018 -4.5(8) . . . . ? C026 C01T C03D C02L 4.2(8) . . . . ? C16 C011 C03B N00N -178.4(16) . . . . ? C16 C011 C03B C02U 0.0(18) . . . . ? C16 C1D C1E C1F 0.0 . . . . ? C16 C1B C02R C02U 8.9(14) . . . . ? C16 C1B C02R C03F -176.7(6) . . . . ? C1D C16 C1B C1C 0.0 . . . . ? C1D C16 C1B C02R -179(2) . . . . ? C1D C1E C1F C1C 0.0 . . . . ? C1E C1F C1C C1B 0.0 . . . . ? C1F C1C C1B C16 0.0 . . . . ? C1F C1C C1B C02R 179(2) . . . . ? C1C C1B C02R C02U -170.2(9) . . . . ? C1C C1B C02R C03F 4(2) . . . . ? C1B C16 C1D C1E 0.0 . . . . ? C1B C02R C02U C02W 171.5(13) . . . . ? C1B C02R C02U C03B -9.1(15) . . . . ? C1B C02R C03F C02O -173.4(14) . . . . ? C028 C00O C01S C024 -2.0(7) . . . . ? C02B C02M C03J C030 -2.2(10) . . . . ? C02C C01D C01V C034 2.7(8) . . . . ? C02C C02H C03O C034 -0.4(9) . . . . ? C02D C014 C01W C03H -0.8(8) . . . . ? C02D C01X C02Z C03H -0.6(9) . . . . ? C02F C021 C039 C031 -178.9(5) . . . . ? C02G C01G C035 C03N -175.1(5) . . . . ? C0 N00F C011 C03B 173.9(9) . . . . ? C0 N00F C011 C1A -5(2) . . . . ? C0 N00F C01J N00N -172.5(8) . . . . ? C0 N00F C01J C02C 3.7(11) . . . . ? C0 C2 C15 C3 0.0 . . . . ? C2 C0 C28 C4 0.0 . . . . ? C2 C15 C3 C4 0.0 . . . . ? C15 C3 C4 C28 0.0 . . . . ? C3 C4 C28 C0 0.0 . . . . ? C28 C0 C2 C15 0.0 . . . . ? C02K C01P C01Y Ir02 172.5(4) . . . . ? C02K C01P C01Y C02Q -1.7(8) . . . . ? C02L C02N C02S C026 0.5(8) . . . . ? C02N C02L C03D C01T 2.6(9) . . . . ? C22 N00H C01N C018 -7.2(10) . . . . ? C22 N00H C01N C01K 171.9(6) . . . . ? C22 N00H C020 N00C -170.9(5) . . . . ? C22 N00H C020 C02Q 10.4(10) . . . . ? C22 C24 C26 C27 0.0 . . . . ? C24 C22 C23 C25 0.0 . . . . ? C24 C26 C27 C25 0.0 . . . . ? C26 C27 C25 C23 0.0 . . . . ? C27 C25 C23 C22 0.0 . . . . ? C23 C22 C24 C26 0.0 . . . . ? C02Q C02A C036 C02K -1.5(9) . . . . ? C02R C02U C02W C03L 2.9(9) . . . . ? C02R C02U C03B N00N -177.0(5) . . . . ? C02R C02U C03B C011 4.9(8) . . . . ? C02R C17 C18 C21 177.6(19) . . . . ? C02R C17 C1A C011 4(2) . . . . ? C02R C17 C1A C19 178(2) . . . . ? C02U C02R C03F C02O 1.1(9) . . . . ? C02U C02R C17 C18 178.8(14) . . . . ? C02U C02R C17 C1A -3(2) . . . . ? C02U C02W C03L C02O -0.3(9) . . . . ? C02W C02U C03B N00N 2.4(9) . . . . ? C02W C02U C03B C011 -175.7(5) . . . . ? C02Z C01X C02D C014 0.9(8) . . . . ? C030 C01C C01Z C00J 176.0(5) . . . . ? C030 C01C C01Z C02B -2.6(8) . . . . ? C035 C01G C02G O009 173.4(5) . . . . ? C035 C01G C02G C032 -6.3(8) . . . . ? C035 C03N C03P S003 0.6(7) . . . . ? C036 C02A C02Q C01Y 0.2(9) . . . . ? C036 C02A C02Q C020 -179.4(6) . . . . ? C037 C016 C01O C031 -177.0(5) . . . . ? C038 C015 C01C C01Z -175.8(6) . . . . ? C038 C015 C01C C030 0.9(9) . . . . ? C038 C015 C022 C00Y -174.5(5) . . . . ? C038 C015 C022 C01L 7.7(8) . . . . ? C038 C03G C03K C01L 3.3(11) . . . . ? C039 C021 C02F O004 -162.4(5) . . . . ? C039 C021 C02F C032 17.4(7) . . . . ? C03B N00N C01J N00F -2.6(6) . . . . ? C03B N00N C01J C02C -179.3(5) . . . . ? C03B C011 C16 C1D 174.6(8) . . . . ? C03B C011 C16 C1B -0.4(19) . . . . ? C03B C011 C1A C17 0(2) . . . . ? C03B C011 C1A C19 -173.8(16) . . . . ? C03B C02U C02W C03L -176.4(5) . . . . ? C03D C01T C026 C01K 172.8(5) . . . . ? C03D C01T C026 C02S -8.7(8) . . . . ? C03D C02L C02N C02S -5.1(9) . . . . ? C03F C02O C03L C02W -1.9(9) . . . . ? C03F C02R C02U C02W -3.3(9) . . . . ? C03F C02R C02U C03B 176.2(5) . . . . ? C03F C02R C17 C18 2(3) . . . . ? C03F C02R C17 C1A 179.5(12) . . . . ? C03I O007 C00O C01S -4.4(7) . . . . ? C03I O007 C00O C028 175.7(5) . . . . ? C03K C01L C022 C00Y 176.6(5) . . . . ? C03K C01L C022 C015 -5.8(8) . . . . ? C03L C02O C03F C02R 1.5(10) . . . . ? C03P S003 C01G C02G 176.0(4) . . . . ? C03P S003 C01G C035 -1.7(5) . . . . ? C17 C02R C02U C02W 179.6(15) . . . . ? C17 C02R C02U C03B -1.0(17) . . . . ? C17 C02R C03F C02O 178.2(16) . . . . ? C17 C18 C21 C20 3(2) . . . . ? C18 C17 C1A C011 -179(2) . . . . ? C18 C17 C1A C19 -4(2) . . . . ? C03X C01Q C01T C026 -174.9(5) . . . . ? C03X C01Q C01T C03D 2.9(9) . . . . ? C19 C20 C21 C18 -2(2) . . . . ? C20 C19 C1A C011 179(3) . . . . ? C20 C19 C1A C17 5(2) . . . . ? C5 C13 C14 C11 0.0 . . . . ? C13 C5 C12 C6 0.0 . . . . ? C13 C14 C11 C6 0.0 . . . . ? C14 C11 C6 N00F -173.9(15) . . . . ? C14 C11 C6 C12 0.0 . . . . ? C11 C6 C12 C5 0.0 . . . . ? C6 N00F C011 C16 -11(2) . . . . ? C6 N00F C011 C03B 173.1(8) . . . . ? C6 N00F C01J N00N -171.0(8) . . . . ? C6 N00F C01J C02C 5.3(12) . . . . ? C12 C5 C13 C14 0.0 . . . . ? C047 O00K C034 C01V 5.7(10) . . . . ? C047 O00K C034 C03O -175.6(7) . . . . ? C04A O00S C02K C01P -15.1(9) . . . . ? C04A O00S C02K C036 166.3(6) . . . . ? C1A C011 C03B N00N 176.8(17) . . . . ? C1A C011 C03B C02U -4.8(19) . . . . ? C1A C17 C18 C21 0(2) . . . . ? C1A C19 C20 C21 -3(2) . . . . ? C1G N00H C01N C018 8.5(15) . . . . ? C1G N00H C01N C01K -172.4(13) . . . . ? C1G N00H C020 N00C 174.2(12) . . . . ? C1G N00H C020 C02Q -4.5(14) . . . . ? C1G C1I C1K C1L 0.0 . . . . ? C1I C1G C1H C1J 0.0 . . . . ? C1I C1K C1L C1J 0.0 . . . . ? C1K C1L C1J C1H 0.0 . . . . ? C1L C1J C1H C1G 0.0 . . . . ? C1H C1G C1I C1K 0.0 . . . . ?