#------------------------------------------------------------------------------ #$Date: 2021-03-05 03:21:00 +0200 (Fri, 05 Mar 2021) $ #$Revision: 262494 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127769.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_7127769 loop_ _publ_author_name 'Wang, Sisi' 'Wang, Zhaoli' 'Gao, Hu' 'Jiang, Liang' 'Liu, Hui' 'Wu, Fan' 'Zhao, Yue' 'Chan, Kin Shing' 'Shen, Zhen' _publ_section_title ; Highly regioselective palladium-catalyzed domino reaction for post-functionalization of BODIPY. ; _journal_issue 14 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 1758 _journal_page_last 1761 _journal_paper_doi 10.1039/d0cc08163a _journal_volume 57 _journal_year 2021 _chemical_formula_moiety '2(C68 H71 B F2 N2)' _chemical_formula_sum 'C136 H142 B2 F4 N4' _chemical_formula_weight 1930.15 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2019-11-17 _audit_creation_method ; Olex2 1.3 (compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938) ; _audit_update_record ; 2020-11-27 deposited with the CCDC. 2021-01-02 downloaded from the CCDC. ; _cell_angle_alpha 90.149(2) _cell_angle_beta 91.366(2) _cell_angle_gamma 90.205(2) _cell_formula_units_Z 2 _cell_length_a 15.7803(6) _cell_length_b 16.9989(6) _cell_length_c 21.4911(8) _cell_measurement_reflns_used 9746 _cell_measurement_temperature 189.99 _cell_measurement_theta_max 52.82 _cell_measurement_theta_min 2.89 _cell_volume 5763.2(4) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 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 2018/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 189.99 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type "'Bruker d8 venture" _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0888 _diffrn_reflns_av_unetI/netI 0.0827 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 62166 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 51.248 _diffrn_reflns_theta_max 51.248 _diffrn_reflns_theta_min 2.261 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.337 _exptl_absorpt_correction_T_max 0.7505 _exptl_absorpt_correction_T_min 0.5582 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1531 before and 0.0889 after correction. The Ratio of minimum to maximum transmission is 0.7438. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'light colourless' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.112 _exptl_crystal_description block _exptl_crystal_F_000 2064 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.364 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1506 _refine_ls_number_reflns 18381 _refine_ls_number_restraints 444 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.1041 _refine_ls_R_factor_gt 0.0732 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1325P)^2^+1.6180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1943 _refine_ls_wR_factor_ref 0.2243 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13040 _reflns_number_total 18381 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc08163a2.cif _cod_data_source_block 20191031zh_shenzhen_wss817_0m_a _cod_depositor_comments 'Adding full bibliography for 7127767--7127769.cif.' _cod_database_code 7127769 _shelx_shelxl_version_number 2018/1 _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 0.983 _shelx_estimated_absorpt_t_min 0.980 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.8690(11) 0.1310(11) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C10-C02V 1.5 with sigma of 0.02 C8-C10 1.5 with sigma of 0.02 C7-C10 1.5 with sigma of 0.02 C18-C035 1.5 with sigma of 0.02 C18-C03T 1.5 with sigma of 0.02 C19-C18 1.5 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints C4 \\sim C6 \\sim C5 \\sim C3 \\sim C1 \\sim C2 \\sim C03H: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A C03O \\sim C03W \\sim C03Y \\sim C03Z \\sim C8 \\sim C7 \\sim C10 \\sim C14: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A C11 \\sim C02W \\sim C12 \\sim C13 \\sim C9 \\sim C02M \\sim C02P \\sim C022 \\sim C00I \\sim C00R: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A C014 \\sim C01O \\sim C02F \\sim C02G \\sim C02S \\sim C037 \\sim C15 \\sim C16 \\sim C17 \\sim C20: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A C03K \\sim C03T \\sim C03V \\sim C03X \\sim C18 \\sim C21 \\sim C19 \\sim C24: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A 5. Others Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)= Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(1) Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)= Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1) Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)= Sof(C10)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(2) Sof(C03O)=Sof(C03W)=Sof(H10)=Sof(HR)=Sof(HS)=Sof(C03Y)=Sof(H11)=Sof(HV)= Sof(HW)=Sof(C03Z)=Sof(H12)=Sof(HX)=Sof(HY)=FVAR(2) Sof(C9)=Sof(H9A)=Sof(C11)=Sof(H11A)=Sof(C12)=Sof(H12A)=Sof(C13)=Sof(H13)=1- FVAR(3) Sof(C022)=Sof(H022)=Sof(C02M)=Sof(H02T)=Sof(C02P)=Sof(H02Z)=Sof(C02W)=Sof(H1)= FVAR(3) Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C20)=Sof(H20)=Sof(C17)=Sof(H17)=1- FVAR(4) Sof(C02F)=Sof(H02F)=Sof(C02G)=Sof(H02G)=Sof(C02S)=Sof(H02S)=Sof(C037)= Sof(H037)=FVAR(4) Sof(C18)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19A)=Sof(H19B)= Sof(H19C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(5) Sof(C03K)=Sof(C03T)=Sof(H03S)=Sof(H03T)=Sof(H03U)=Sof(C03V)=Sof(H03V)= Sof(H03W)=Sof(H03X)=Sof(C03X)=Sof(H03Y)=Sof(HT)=Sof(HU)=FVAR(5) 6.a Riding coordinates: C7(H7A,H7B,H7C) 6.b Aromatic/amide H refined with riding coordinates: C00D(H00D), C00E(H00E), C00H(H00H), C00M(H00M), C00X(H00X), C00Z(H00Z), C016(H016), C019(H019), C01D(H01D), C01F(H01H), C01G(H01I), C01I(H01J), C01L(H01L), C01P(H01P), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02P), C02I(H02Q), C02J(H02J), C02K(H02R), C02L(H02L), C02M(H02T), C02N(H02N), C02P(H02Z), C02Q(H02), C02S(H02S), C02W(H1), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C037(H037), C039(H039), C03B(H03Z), C9(H9A), C11(H11A), C12(H12A), C13(H13), C16(H16), C15(H15), C20(H20), C17(H17) 6.c Fitted hexagon refined as free rotating group: C9(C11,C00R,C12,C13,C00I), C16(C15,C014,C20,C17,C01O) 6.d Idealised Me refined as rotating group: C01S(H01A,H01B,H01C), C01X(H01E,H01F,H01G), C01Y(H01K,H01M,H01N), C024(H02K, H02M,H02O), C02O(H02U,H02V,H02W), C02R(H02D,H02H,H02I), C036(H03A,H03B,H03C), C03D(H03D,H03E,H03F), C03E(H03,H,HA), C03F(H2,HB,HC), C03G(H3,HD,HE), C03I(H03G,H03H,H03I), C03J(H03J,H03K,H03L), C03L(H4,HF,HG), C03M(H03M,H03N, H03O), C03N(H5,HH,HI), C03P(H6,HJ,HK), C03Q(H03P,H03Q,H03R), C03R(H7,HL,HM), C03S(H8,HN,HO), C03T(H03S,H03T,H03U), C03U(H9,HP,HQ), C03V(H03V,H03W,H03X), C03W(H10,HR,HS), C03X(H03Y,HT,HU), C03Y(H11,HV,HW), C03Z(H12,HX,HY), C1(H1A, H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL 20191031ZH_shenzhen_WSS817_0m_a.res in P-1 20191031zh_shenzhen_wss817_0m_a.res created by SHELXL-2018/1 at 22:48:02 on 17-Nov-2019 REM Old TITL 20191031ZH_shenzhen_WSS817_0m in P-1 REM SHELXT solution in P-1 REM R1 0.233, Rweak 0.047, Alpha 0.120, Orientation as input REM Formula found by SHELXT: C131 N9 O4 CELL 1.34138 15.7803 16.9989 21.4911 90.149 91.366 90.205 ZERR 2 0.0006 0.0006 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H B F N DISP B 0.0073 0.003 27.196 DISP C 0.0148 0.007 57.7277 DISP F 0.0599 0.0411 317.5171 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.4733 UNIT 272 284 4 8 8 DFIX 1.5 C10 C02V DFIX 1.5 C8 C10 DFIX 1.5 C7 C10 DFIX 1.5 C18 C035 DFIX 1.5 C18 C03T DFIX 1.5 C19 C18 SIMU 0.01 0.02 1.7 C4 C6 C5 C3 C1 C2 C03H SIMU 0.01 0.02 1.7 C03O C03W C03Y C03Z C8 C7 C10 C14 SIMU 0.01 0.02 1.7 C11 C02W C12 C13 C9 C02M C02P C022 C00I C00R SIMU 0.01 0.02 1.7 C014 C01O C02F C02G C02S C037 C15 C16 C17 C20 SIMU 0.01 0.02 1.7 C03K C03T C03V C03X C18 C21 C19 C24 L.S. 20 PLAN 5 SIZE 0.05 0.05 0.06 TEMP -83.16 CONF BOND $H LIST 4 MORE -1 fmap 2 ACTA SHEL 999 0.86 TWIN -1 0 0 0 1 0 0 0 -1 2 OMIT 0 0 1 OMIT 1 16 9 OMIT 4 -3 8 OMIT 3 -4 7 OMIT 2 -5 4 OMIT -9 -9 15 OMIT 4 5 2 OMIT 3 4 1 OMIT 5 -2 3 OMIT -5 7 0 OMIT 3 3 2 OMIT 5 -7 5 OMIT 3 -9 1 OMIT 3 -3 6 OMIT 1 -6 3 OMIT -6 9 2 OMIT 3 5 0 OMIT 6 -2 3 REM REM REM WGHT 0.132500 1.618000 BASF 0.13100 FVAR 0.45391 0.50841 0.75939 0.97186 0.97531 0.79900 F3 4 0.048797 0.476665 0.644623 11.00000 0.03548 0.05606 = 0.08442 0.02765 0.00520 0.00030 F2 4 0.105397 0.439755 0.553199 11.00000 0.07140 0.03219 = 0.06699 -0.00599 -0.02690 -0.00317 F1 4 0.536453 0.024158 0.631660 11.00000 0.03547 0.05098 = 0.12822 -0.03539 0.00501 0.00732 F 4 0.602763 0.060254 0.544726 11.00000 0.09128 0.03421 = 0.07911 0.00363 -0.04556 0.00328 N005 5 0.687192 0.035659 0.636481 11.00000 0.03336 0.02827 = 0.04223 -0.00223 -0.00292 0.00500 N006 5 0.199541 0.467277 0.640458 11.00000 0.03257 0.02897 = 0.04198 -0.00061 -0.00094 -0.00078 N007 5 0.124463 0.574174 0.586546 11.00000 0.03220 0.03086 = 0.04206 -0.00053 -0.00405 0.00077 N008 5 0.618253 -0.073172 0.579419 11.00000 0.03420 0.03147 = 0.04661 -0.00285 -0.00617 0.00807 C009 1 0.256095 0.520737 0.670280 11.00000 0.02984 0.02905 = 0.03899 -0.00362 0.00094 0.00040 C00A 1 0.745726 -0.015395 0.666671 11.00000 0.02799 0.02963 = 0.03971 0.00171 0.00055 0.00772 C00B 1 0.682329 -0.120761 0.604035 11.00000 0.03268 0.03056 = 0.04305 0.00113 -0.00237 0.00671 C00C 1 0.808717 -0.153338 0.667115 11.00000 0.03218 0.02862 = 0.04226 -0.00543 -0.00419 0.00417 C00D 1 0.978432 0.053727 0.877245 11.00000 0.03820 0.04343 = 0.04232 0.00058 0.00234 -0.00155 AFIX 43 H00D 2 0.924474 0.042069 0.893679 11.00000 -1.20000 AFIX 0 C00E 1 0.223574 0.394548 0.651463 11.00000 0.03695 0.02707 = 0.04706 -0.00163 -0.00054 0.00081 AFIX 43 H00E 2 0.196300 0.348986 0.634777 11.00000 -1.20000 AFIX 0 C00F 1 0.744155 -0.093522 0.648140 11.00000 0.02888 0.03052 = 0.04113 0.00161 0.00199 0.00639 C00G 1 0.788379 -0.212612 0.709098 11.00000 0.03440 0.03456 = 0.04750 0.00233 -0.00188 0.00195 C00H 1 0.074429 0.615202 0.546388 11.00000 0.03456 0.03418 = 0.04144 -0.00086 -0.00293 0.00033 AFIX 43 H00H 2 0.026628 0.594551 0.524058 11.00000 -1.20000 AFIX 0 C00J 1 0.316331 0.473033 0.706618 11.00000 0.02926 0.03021 = 0.03845 -0.00190 0.00386 0.00084 C00K 1 0.392936 0.663798 0.639588 11.00000 0.03401 0.03777 = 0.03987 0.00259 -0.00167 0.00323 C00L 1 0.890835 -0.053675 0.778430 11.00000 0.03673 0.03541 = 0.03646 -0.00359 -0.00177 0.00309 C00M 1 0.175295 0.697665 0.582497 11.00000 0.03669 0.02701 = 0.04421 -0.00250 0.00112 -0.00167 AFIX 43 H00M 2 0.209475 0.743063 0.589645 11.00000 -1.20000 AFIX 0 C00N 1 0.294363 0.720329 0.712269 11.00000 0.03608 0.03380 = 0.04747 -0.00357 0.00112 0.00159 C00O 1 0.252025 0.598789 0.652533 11.00000 0.02908 0.03017 = 0.03779 -0.00232 0.00251 -0.00006 C00P 1 0.187294 0.623729 0.609775 11.00000 0.03194 0.03150 = 0.04310 -0.00248 0.00087 -0.00100 C00Q 1 0.866437 0.023132 0.749609 11.00000 0.03205 0.03640 = 0.03530 -0.00128 0.00185 0.00424 C00S 1 0.400538 0.566179 0.780588 11.00000 0.04513 0.02965 = 0.03589 0.00039 -0.00491 -0.00001 C00T 1 0.315798 0.660635 0.670330 11.00000 0.03091 0.03024 = 0.04182 0.00205 -0.00134 0.00014 C00U 1 0.103873 0.692656 0.542800 11.00000 0.03459 0.02995 = 0.03997 -0.00140 0.00063 0.00127 C00V 1 0.801934 0.034990 0.704764 11.00000 0.02956 0.03561 = 0.03785 -0.00200 0.00415 0.00295 C00W 1 0.295704 0.393827 0.691618 11.00000 0.03355 0.03039 = 0.03949 -0.00441 0.00365 0.00179 C00X 1 0.672128 -0.195056 0.575838 11.00000 0.03485 0.03007 = 0.04680 -0.00157 -0.00049 0.00561 AFIX 43 H00X 2 0.707093 -0.239574 0.583341 11.00000 -1.20000 AFIX 0 C00Y 1 0.778627 0.113522 0.689701 11.00000 0.03459 0.03095 = 0.03748 -0.00083 0.00344 0.00153 C00Z 1 0.570885 -0.115952 0.538756 11.00000 0.03474 0.03444 = 0.04830 -0.00184 -0.00775 0.00249 AFIX 43 H00Z 2 0.523059 -0.096731 0.515903 11.00000 -1.20000 AFIX 0 C010 1 0.601969 -0.192497 0.534928 11.00000 0.03682 0.03274 = 0.04496 -0.00222 -0.00114 0.00021 C011 1 0.566666 -0.255022 0.494640 11.00000 0.04250 0.02938 = 0.04424 -0.00090 -0.00203 -0.00010 C012 1 0.427870 0.786044 0.693018 11.00000 0.03761 0.03745 = 0.05434 0.00647 -0.00843 -0.00452 C013 1 0.502820 0.437707 0.816058 11.00000 0.03795 0.03346 = 0.04120 -0.00371 0.00024 0.00395 C015 1 0.923642 -0.275275 0.691107 11.00000 0.03721 0.03406 = 0.05086 -0.00791 -0.00830 0.01019 C016 1 0.706965 0.109271 0.649390 11.00000 0.03619 0.02911 = 0.04230 -0.00186 -0.00099 0.00498 AFIX 43 H016 2 0.676970 0.153601 0.633654 11.00000 -1.20000 AFIX 0 C017 1 0.886089 -0.155365 0.636345 11.00000 0.03436 0.03697 = 0.04419 -0.00533 0.00111 0.00529 C018 1 0.383317 0.489129 0.749478 11.00000 0.03267 0.03398 = 0.03733 -0.00163 0.00450 0.00071 C019 1 0.351288 0.781129 0.722800 11.00000 0.03992 0.03401 = 0.05638 -0.00768 -0.00674 0.00039 AFIX 43 H019 2 0.337272 0.821178 0.751660 11.00000 -1.20000 AFIX 0 C01A 1 0.886477 0.168666 0.755758 11.00000 0.03650 0.03533 = 0.03548 -0.00101 0.00292 -0.00441 C01B 1 0.431141 0.424057 0.770783 11.00000 0.03288 0.03136 = 0.03884 -0.00012 0.00363 0.00259 C01C 1 0.068557 0.754392 0.502179 11.00000 0.03765 0.03124 = 0.04383 0.00055 0.00125 0.00436 C01D 1 0.447217 0.726814 0.651244 11.00000 0.03517 0.04447 = 0.04925 0.00622 0.00222 -0.00600 AFIX 43 H01D 2 0.499220 0.729464 0.629957 11.00000 -1.20000 AFIX 0 C01E 1 0.343064 0.329112 0.713673 11.00000 0.03717 0.02938 = 0.03834 -0.00121 0.00567 0.00308 C01F 1 0.839865 -0.086050 0.823448 11.00000 0.04055 0.04057 = 0.04849 -0.00044 0.00386 0.00406 AFIX 43 H01H 2 0.784176 -0.066401 0.828577 11.00000 -1.20000 AFIX 0 C01G 1 0.941774 -0.216406 0.649041 11.00000 0.03285 0.04399 = 0.04688 -0.00913 -0.00001 0.01123 AFIX 43 H01I 2 0.994146 -0.217900 0.628175 11.00000 -1.20000 AFIX 0 C01H 1 0.983666 0.080980 0.817332 11.00000 0.03479 0.03688 = 0.03765 -0.00081 0.00142 -0.00122 C01I 1 0.969772 -0.087231 0.770684 11.00000 0.04082 0.04175 = 0.04159 -0.00252 0.00393 0.00612 AFIX 43 H01J 2 1.004880 -0.068028 0.738749 11.00000 -1.20000 AFIX 0 C01J 1 0.909046 0.090871 0.774019 11.00000 0.03351 0.03837 = 0.03634 0.00041 0.00510 -0.00105 C01K 1 0.820146 0.180795 0.713059 11.00000 0.03495 0.02981 = 0.03652 -0.00274 0.00372 0.00044 C01L 1 0.846946 -0.272030 0.720599 11.00000 0.04408 0.03132 = 0.05194 0.00315 -0.00309 0.00293 AFIX 43 H01L 2 0.833725 -0.311831 0.749798 11.00000 -1.20000 AFIX 0 C01M 1 0.412217 0.345704 0.752657 11.00000 0.03271 0.03336 = 0.04020 -0.00465 0.00163 0.00498 C01N 1 0.462280 0.279501 0.780595 11.00000 0.03618 0.03014 = 0.04233 -0.00472 -0.00194 0.00381 C01P 1 0.982031 0.319062 0.867323 11.00000 0.06212 0.04402 = 0.03496 -0.00091 -0.00394 -0.00933 AFIX 43 H01P 2 0.980048 0.330898 0.910489 11.00000 -1.20000 AFIX 0 C01Q 1 0.552634 0.151431 0.832764 11.00000 0.04380 0.03500 = 0.04242 -0.00171 -0.00102 0.00656 C01R 1 0.935907 0.237005 0.781459 11.00000 0.04035 0.03189 = 0.03941 0.00017 -0.00297 -0.00139 C01S 1 0.211680 0.718990 0.745512 11.00000 0.04068 0.05052 = 0.06457 -0.01486 0.00884 0.00020 AFIX 137 H01A 2 0.168938 0.748043 0.721125 11.00000 -1.50000 H01B 2 0.219272 0.743642 0.786548 11.00000 -1.50000 H01C 2 0.192901 0.664410 0.750546 11.00000 -1.50000 AFIX 0 C01T 1 1.031220 0.365990 0.829388 11.00000 0.05144 0.03593 = 0.04515 0.00094 -0.00759 -0.00416 C01U 1 0.950336 -0.177314 0.855256 11.00000 0.06225 0.04005 = 0.04623 0.00023 -0.00679 0.00988 C01V 1 0.756437 0.493247 0.609982 11.00000 0.04962 0.03166 = 0.05722 0.00268 -0.00318 -0.00027 C01W 1 0.935780 0.255523 0.844115 11.00000 0.05090 0.04070 = 0.04018 0.00122 0.00188 -0.01012 AFIX 43 H01W 2 0.903601 0.224328 0.871621 11.00000 -1.20000 AFIX 0 C01X 1 0.418623 0.600336 0.594264 11.00000 0.04596 0.05467 = 0.05373 -0.00923 0.01427 -0.00274 AFIX 137 H01E 2 0.433336 0.552374 0.617239 11.00000 -1.50000 H01F 2 0.467800 0.618290 0.571114 11.00000 -1.50000 H01G 2 0.371356 0.589276 0.565108 11.00000 -1.50000 AFIX 0 C01Y 1 0.705144 -0.213282 0.742629 11.00000 0.03909 0.05359 = 0.06904 0.01615 0.01019 0.00217 AFIX 137 H01K 2 0.688770 -0.159174 0.752429 11.00000 -1.50000 H01M 2 0.711546 -0.243406 0.781263 11.00000 -1.50000 H01N 2 0.661209 -0.237700 0.715911 11.00000 -1.50000 AFIX 0 C01Z 1 1.050861 0.042983 0.914103 11.00000 0.04579 0.06088 = 0.03942 0.00830 -0.00045 0.00318 AFIX 43 H01Z 2 1.045360 0.024084 0.955377 11.00000 -1.20000 AFIX 0 C020 1 0.869201 -0.146791 0.861094 11.00000 0.06338 0.04385 = 0.04803 0.00590 0.01252 0.00128 AFIX 43 H020 2 0.833050 -0.168041 0.891571 11.00000 -1.20000 AFIX 0 C021 1 0.477006 0.606455 0.774919 11.00000 0.04257 0.04284 = 0.05620 0.00159 -0.00717 -0.00731 AFIX 43 H021 2 0.514651 0.591061 0.743302 11.00000 -1.20000 AFIX 0 PART 2 C022 1 0.777391 0.323697 0.726294 41.00000 0.04937 0.03399 = 0.04012 -0.00217 0.00733 0.00357 AFIX 43 H022 2 0.774586 0.316616 0.770031 41.00000 -1.20000 AFIX 0 PART 0 C023 1 0.490313 0.444440 0.879139 11.00000 0.04118 0.07474 = 0.04281 -0.00095 0.00366 -0.00996 AFIX 43 H023 2 0.434739 0.438985 0.894662 11.00000 -1.20000 AFIX 0 C024 1 0.985753 -0.339686 0.705061 11.00000 0.05014 0.04138 = 0.07465 -0.00010 -0.00871 0.01602 AFIX 137 H02K 2 1.016709 -0.352450 0.667374 11.00000 -1.50000 H02M 2 0.955304 -0.386483 0.719121 11.00000 -1.50000 H02O 2 1.025871 -0.322257 0.737815 11.00000 -1.50000 AFIX 0 C025 1 0.345283 0.593104 0.825052 11.00000 0.05853 0.04017 = 0.04849 -0.00304 0.00936 0.00259 AFIX 43 H025 2 0.291349 0.568856 0.828988 11.00000 -1.20000 AFIX 0 C026 1 0.982603 0.285094 0.742648 11.00000 0.04693 0.04512 = 0.03848 -0.00197 0.00108 -0.00651 AFIX 43 H026 2 0.982772 0.274368 0.699247 11.00000 -1.20000 AFIX 0 C027 1 0.998699 -0.147472 0.807871 11.00000 0.04952 0.04234 = 0.04831 -0.00252 0.00140 0.01153 AFIX 43 H027 2 1.053088 -0.169116 0.800907 11.00000 -1.20000 AFIX 0 C028 1 0.557293 0.458980 0.920041 11.00000 0.05281 0.09171 = 0.03595 -0.00113 -0.00196 -0.00584 AFIX 43 H028 2 0.546451 0.463599 0.963187 11.00000 -1.20000 AFIX 0 C029 1 0.614453 -0.320701 0.479107 11.00000 0.04995 0.03587 = 0.05525 0.00061 -0.00285 0.00715 AFIX 43 H029 2 0.670906 -0.325033 0.495052 11.00000 -1.20000 AFIX 0 C02A 1 0.429652 0.235642 0.827581 11.00000 0.04011 0.04847 = 0.06305 0.00990 0.01436 0.01201 AFIX 43 H02A 2 0.375223 0.248228 0.842644 11.00000 -1.20000 AFIX 0 C02B 1 -0.001263 0.741213 0.463943 11.00000 0.05021 0.04138 = 0.06631 0.00840 -0.01397 -0.00264 AFIX 43 H02B 2 -0.029662 0.691907 0.465436 11.00000 -1.20000 AFIX 0 C02C 1 0.499547 0.667771 0.813713 11.00000 0.06372 0.04546 = 0.06225 0.00061 -0.01443 -0.01850 AFIX 43 H02C 2 0.552404 0.693519 0.808398 11.00000 -1.20000 AFIX 0 C02D 1 0.601495 0.080639 0.858091 11.00000 0.04786 0.04385 = 0.05358 0.00428 0.00034 0.01095 C02E 1 0.107804 0.828149 0.499403 11.00000 0.05620 0.03478 = 0.05320 0.00279 -0.00402 0.00245 AFIX 43 H02E 2 0.155648 0.839162 0.525698 11.00000 -1.20000 AFIX 0 PART 1 C02F 1 0.220004 0.142126 0.679124 51.00000 0.03924 0.03770 = 0.04937 0.00039 0.00525 -0.00188 AFIX 43 H02F 2 0.165035 0.121337 0.685884 51.00000 -1.20000 AFIX 0 C02G 1 0.377838 0.202926 0.660771 51.00000 0.03525 0.03636 = 0.05464 -0.00389 0.00398 0.00101 AFIX 43 H02G 2 0.432896 0.223719 0.654370 51.00000 -1.20000 AFIX 0 PART 0 C02H 1 0.484660 -0.250668 0.469663 11.00000 0.04551 0.03863 = 0.05928 -0.00387 -0.00043 -0.00139 AFIX 43 H02P 2 0.450167 -0.206908 0.479566 11.00000 -1.20000 AFIX 0 C02I 1 0.501242 -0.373641 0.416048 11.00000 0.06956 0.04123 = 0.05707 -0.00922 -0.00281 -0.01137 AFIX 43 H02Q 2 0.479339 -0.413479 0.389007 11.00000 -1.20000 AFIX 0 C02J 1 0.008955 0.870471 0.420427 11.00000 0.08039 0.04588 = 0.06136 0.01379 -0.00883 0.01032 AFIX 43 H02J 2 -0.010970 0.909489 0.392153 11.00000 -1.20000 AFIX 0 C02K 1 1.063356 0.098945 0.795761 11.00000 0.04229 0.06621 = 0.04007 0.00923 0.00018 -0.00424 AFIX 43 H02R 2 1.068382 0.118758 0.754716 11.00000 -1.20000 AFIX 0 C02L 1 0.368593 0.655581 0.863963 11.00000 0.09881 0.04807 = 0.04345 -0.00835 0.01345 0.01089 AFIX 43 H02L 2 0.329916 0.673507 0.894048 11.00000 -1.20000 AFIX 0 PART 2 C02M 1 0.782313 0.346138 0.599754 41.00000 0.05643 0.03587 = 0.04107 0.00186 0.00351 0.00316 AFIX 43 H02T 2 0.783013 0.353093 0.555923 41.00000 -1.20000 AFIX 0 PART 0 C02N 1 0.077954 0.885095 0.458996 11.00000 0.07520 0.03313 = 0.06574 0.00873 -0.00499 0.00046 AFIX 43 H02N 2 0.105346 0.934907 0.457808 11.00000 -1.20000 AFIX 0 C02O 1 0.909646 -0.092772 0.590788 11.00000 0.04938 0.05494 = 0.05834 0.01369 0.01144 0.01014 AFIX 137 H02U 2 0.860861 -0.081505 0.563214 11.00000 -1.50000 H02V 2 0.957046 -0.111061 0.565972 11.00000 -1.50000 H02W 2 0.926426 -0.044845 0.613406 11.00000 -1.50000 AFIX 0 PART 2 C02P 1 0.762233 0.396832 0.700395 41.00000 0.04922 0.03193 = 0.04771 -0.00555 0.00994 0.00623 AFIX 43 H02Z 2 0.748880 0.439657 0.726860 41.00000 -1.20000 AFIX 0 PART 0 C02Q 1 0.452473 -0.308959 0.430654 11.00000 0.05089 0.04870 = 0.06325 -0.00437 -0.01181 -0.00767 AFIX 43 H02 2 0.396506 -0.304553 0.413777 11.00000 -1.20000 AFIX 0 C02R 1 0.488300 0.852700 0.706637 11.00000 0.04816 0.04464 = 0.08196 0.00226 -0.01004 -0.01301 AFIX 137 H02D 2 0.456323 0.901498 0.711839 11.00000 -1.50000 H02H 2 0.527092 0.858559 0.672001 11.00000 -1.50000 H02I 2 0.520911 0.841533 0.744958 11.00000 -1.50000 AFIX 0 PART 1 C02S 1 0.240222 0.216442 0.701011 51.00000 0.03700 0.03804 = 0.04841 -0.00098 0.00800 0.00441 AFIX 43 H02S 2 0.199281 0.246423 0.722339 51.00000 -1.20000 AFIX 0 PART 0 B02T 3 0.114871 0.488188 0.604642 11.00000 0.03612 0.03400 = 0.04999 0.00322 -0.00751 -0.00380 C02U 1 0.253083 0.015656 0.619940 11.00000 0.04955 0.03575 = 0.06295 -0.00239 -0.00610 -0.00306 C02V 1 1.130994 0.059100 0.892284 11.00000 0.03932 0.07272 = 0.04712 0.00939 -0.00526 0.00428 PART 2 C02W 1 0.797826 0.272370 0.625182 41.00000 0.05326 0.03052 = 0.04206 -0.00397 0.00444 0.00381 AFIX 43 H1 2 0.809418 0.229241 0.598543 41.00000 -1.20000 AFIX 0 PART 0 C02X 1 0.473999 0.173172 0.853863 11.00000 0.05144 0.04893 = 0.05875 0.01362 0.01355 0.00922 AFIX 43 H02X 2 0.449794 0.144732 0.887074 11.00000 -1.20000 AFIX 0 C02Y 1 0.586538 0.197335 0.786042 11.00000 0.04314 0.05562 = 0.06280 0.00614 0.01252 0.01608 AFIX 43 H02Y 2 0.641433 0.185516 0.771484 11.00000 -1.20000 AFIX 0 C02Z 1 1.087957 0.432989 0.854400 11.00000 0.07235 0.04741 = 0.05497 -0.00424 -0.01175 -0.01682 C030 1 1.028760 0.348216 0.766147 11.00000 0.05126 0.04393 = 0.04559 0.00664 0.00463 -0.01179 AFIX 43 H030 2 1.059582 0.380269 0.738406 11.00000 -1.20000 AFIX 0 C031 1 0.581969 -0.379373 0.441299 11.00000 0.06388 0.03721 = 0.05957 -0.01026 0.00133 0.00169 AFIX 43 H031 2 0.615474 -0.424197 0.432535 11.00000 -1.20000 AFIX 0 C032 1 0.585325 0.445444 0.796560 11.00000 0.03821 0.09921 = 0.03961 -0.01677 0.00285 -0.00166 AFIX 43 H032 2 0.596416 0.440893 0.753448 11.00000 -1.20000 AFIX 0 C033 1 0.542486 0.259612 0.760284 11.00000 0.04964 0.05027 = 0.05686 0.01094 0.01357 0.01422 AFIX 43 H033 2 0.567325 0.289461 0.728111 11.00000 -1.20000 AFIX 0 C034 1 -0.030848 0.798458 0.423373 11.00000 0.06358 0.05577 = 0.07536 0.01281 -0.02371 0.00000 AFIX 43 H034 2 -0.079065 0.787969 0.397315 11.00000 -1.20000 AFIX 0 C035 1 0.447631 0.692583 0.859802 11.00000 0.09993 0.03632 = 0.05769 0.00333 -0.01638 -0.01281 C036 1 0.563451 0.048035 0.917246 11.00000 0.08020 0.06365 = 0.07070 0.02375 0.00645 0.02369 AFIX 137 H03A 2 0.564446 0.088867 0.949533 11.00000 -1.50000 H03B 2 0.596661 0.002733 0.931688 11.00000 -1.50000 H03C 2 0.504777 0.031536 0.908564 11.00000 -1.50000 AFIX 0 PART 1 C037 1 0.357318 0.128950 0.638720 51.00000 0.03874 0.03573 = 0.06047 -0.00789 0.00397 0.00531 AFIX 43 H037 2 0.398271 0.099300 0.617124 51.00000 -1.20000 AFIX 0 PART 0 C038 1 0.639867 0.467079 0.900331 11.00000 0.04380 0.07064 = 0.04320 -0.00395 -0.00611 -0.00064 C039 1 0.651760 0.459517 0.837659 11.00000 0.03460 0.10730 = 0.05285 -0.01713 0.00349 -0.00438 AFIX 43 H039 2 0.707446 0.464126 0.822184 11.00000 -1.20000 AFIX 0 C03A 1 0.983675 -0.238647 0.901765 11.00000 0.08799 0.05349 = 0.05707 0.01696 0.00225 0.02216 C03B 1 1.135145 0.088994 0.831855 11.00000 0.03612 0.08482 = 0.05780 0.00916 0.00492 -0.00336 AFIX 43 H03Z 2 1.188676 0.102618 0.815589 11.00000 -1.20000 AFIX 0 B03C 3 0.606630 0.012774 0.596835 11.00000 0.03976 0.03210 = 0.05995 -0.00659 -0.01024 0.00416 C03D 1 0.694064 0.103232 0.871130 11.00000 0.06040 0.06306 = 0.09382 0.01419 -0.01968 0.01269 AFIX 137 H03D 2 0.719459 0.121784 0.832644 11.00000 -1.50000 H03E 2 0.725194 0.057216 0.886625 11.00000 -1.50000 H03F 2 0.696897 0.145184 0.902482 11.00000 -1.50000 AFIX 0 C03E 1 1.065007 0.456771 0.920463 11.00000 0.09076 0.08087 = 0.06763 -0.02679 -0.00504 -0.03323 AFIX 137 H03 2 1.075965 0.412683 0.948788 11.00000 -1.50000 H 2 1.004844 0.470730 0.921319 11.00000 -1.50000 HA 2 1.099486 0.502160 0.933670 11.00000 -1.50000 AFIX 0 C03F 1 0.720560 0.489924 0.542617 11.00000 0.09028 0.04781 = 0.06310 0.01183 -0.01131 0.00557 AFIX 137 H2 2 0.666048 0.462096 0.541877 11.00000 -1.50000 HB 2 0.760412 0.462028 0.516202 11.00000 -1.50000 HC 2 0.712429 0.543538 0.526980 11.00000 -1.50000 AFIX 0 C03G 1 1.179702 0.404907 0.854657 11.00000 0.06705 0.09462 = 0.10316 -0.02662 0.00051 -0.02930 AFIX 137 H3 2 1.217163 0.447518 0.869328 11.00000 -1.50000 HD 2 1.194908 0.389610 0.812378 11.00000 -1.50000 HE 2 1.185956 0.359557 0.882430 11.00000 -1.50000 AFIX 0 C03H 1 0.714077 0.484498 0.945543 11.00000 0.05729 0.13802 = 0.05217 -0.00455 -0.01100 -0.01748 C03I 1 0.222858 0.029015 0.551448 11.00000 0.11646 0.06510 = 0.07201 -0.01391 -0.02008 -0.01644 AFIX 137 H03G 2 0.209768 -0.021817 0.531794 11.00000 -1.50000 H03H 2 0.267793 0.055404 0.528610 11.00000 -1.50000 H03I 2 0.171952 0.061883 0.550746 11.00000 -1.50000 AFIX 0 C03J 1 0.599384 0.015780 0.808511 11.00000 0.08986 0.04731 = 0.08448 -0.01279 0.00482 0.02349 AFIX 137 H03J 2 0.540383 0.002127 0.797942 11.00000 -1.50000 H03K 2 0.628838 -0.030811 0.824679 11.00000 -1.50000 H03L 2 0.627578 0.034509 0.771177 11.00000 -1.50000 AFIX 0 PART 1 C03K 1 0.478120 0.757849 0.906666 61.00000 0.12224 0.04839 = 0.06767 -0.01543 -0.01163 -0.02003 PART 0 C03L 1 0.697365 0.544180 0.647468 11.00000 0.13528 0.04604 = 0.08064 0.00581 0.01842 0.03254 AFIX 137 H4 2 0.688446 0.594439 0.626101 11.00000 -1.50000 HF 2 0.722672 0.553842 0.688881 11.00000 -1.50000 HG 2 0.642851 0.517132 0.651615 11.00000 -1.50000 AFIX 0 C03M 1 0.181789 -0.022843 0.653962 11.00000 0.12659 0.05690 = 0.11657 -0.02311 0.03176 -0.04215 AFIX 137 H03M 2 0.133553 0.013213 0.655409 11.00000 -1.50000 H03N 2 0.200886 -0.035590 0.696462 11.00000 -1.50000 H03O 2 0.164504 -0.071223 0.632168 11.00000 -1.50000 AFIX 0 C03N 1 1.072411 -0.268133 0.885750 11.00000 0.11131 0.08627 = 0.08799 0.02852 -0.00023 0.04621 AFIX 137 H5 2 1.112535 -0.223995 0.887263 11.00000 -1.50000 HH 2 1.070884 -0.291023 0.843838 11.00000 -1.50000 HI 2 1.090448 -0.308199 0.915928 11.00000 -1.50000 AFIX 0 PART 1 C03O 1 1.213246 0.051479 0.930845 31.00000 0.04404 0.14108 = 0.06578 0.02433 -0.01177 0.00758 PART 0 C03P 1 0.844482 0.529687 0.609553 11.00000 0.07900 0.05811 = 0.13850 0.03363 -0.02986 -0.02696 AFIX 137 H6 2 0.881405 0.497491 0.583842 11.00000 -1.50000 HJ 2 0.867828 0.532125 0.652183 11.00000 -1.50000 HK 2 0.841000 0.582947 0.592358 11.00000 -1.50000 AFIX 0 C03Q 1 0.328478 -0.038145 0.617334 11.00000 0.08751 0.04286 = 0.17034 -0.02963 -0.03142 0.01693 AFIX 137 H03P 2 0.311056 -0.088565 0.598783 11.00000 -1.50000 H03Q 2 0.351226 -0.046943 0.659562 11.00000 -1.50000 H03R 2 0.372237 -0.013956 0.591959 11.00000 -1.50000 AFIX 0 C03R 1 0.989765 -0.201044 0.966060 11.00000 0.20114 0.11105 = 0.05242 0.01244 -0.00979 0.07265 AFIX 137 H7 2 1.016404 -0.237951 0.995444 11.00000 -1.50000 HL 2 0.932787 -0.188017 0.979945 11.00000 -1.50000 HM 2 1.024026 -0.152947 0.964196 11.00000 -1.50000 AFIX 0 C03S 1 1.081228 0.504737 0.812462 11.00000 0.18101 0.04985 = 0.08826 0.01010 -0.04073 -0.04417 AFIX 137 H8 2 1.021929 0.521439 0.809036 11.00000 -1.50000 HN 2 1.101648 0.491399 0.771052 11.00000 -1.50000 HO 2 1.115770 0.547602 0.830277 11.00000 -1.50000 AFIX 0 PART 2 C03T 1 0.483370 0.723929 0.970950 61.00000 0.14195 0.08052 = 0.05843 -0.01493 -0.02502 -0.02308 AFIX 137 H03S 2 0.499027 0.767909 0.998519 61.00000 -1.50000 H03T 2 0.534245 0.693990 0.960941 61.00000 -1.50000 H03U 2 0.443084 0.689500 0.991834 61.00000 -1.50000 AFIX 0 PART 0 C03U 1 0.926755 -0.309936 0.900608 11.00000 0.13244 0.07529 = 0.13663 0.06060 0.00383 0.00944 AFIX 137 H9 2 0.922991 -0.331281 0.858225 11.00000 -1.50000 HP 2 0.870084 -0.294995 0.913985 11.00000 -1.50000 HQ 2 0.950141 -0.349932 0.928862 11.00000 -1.50000 AFIX 0 PART 1 C03V 1 0.568085 0.788724 0.894576 61.00000 0.12089 0.07572 = 0.09551 -0.02857 -0.01795 -0.04407 AFIX 137 H03V 2 0.570875 0.807741 0.851662 61.00000 -1.50000 H03W 2 0.609038 0.746123 0.900936 61.00000 -1.50000 H03X 2 0.581595 0.831957 0.923435 61.00000 -1.50000 AFIX 0 C03W 1 1.273120 0.001002 0.895933 31.00000 0.07028 0.15788 = 0.11633 0.01497 -0.02177 0.04897 AFIX 137 H10 2 1.283825 0.024779 0.855364 31.00000 -1.50000 HR 2 1.248202 -0.051417 0.889803 31.00000 -1.50000 HS 2 1.326643 -0.003494 0.919710 31.00000 -1.50000 AFIX 0 C03X 1 0.417273 0.827092 0.899743 61.00000 0.13991 0.05885 = 0.09438 -0.03585 -0.00896 0.00539 AFIX 137 H03Y 2 0.431523 0.867058 0.931269 61.00000 -1.50000 HT 2 0.359025 0.808719 0.905356 61.00000 -1.50000 HU 2 0.422220 0.849937 0.858162 61.00000 -1.50000 AFIX 0 C03Y 1 1.252990 0.132646 0.943930 31.00000 0.05393 0.15008 = 0.08898 0.01146 -0.02215 -0.02574 AFIX 137 H11 2 1.305046 0.126389 0.969188 31.00000 -1.50000 HV 2 1.212844 0.165308 0.966488 31.00000 -1.50000 HW 2 1.266439 0.158025 0.904463 31.00000 -1.50000 AFIX 0 C03Z 1 1.193653 0.016905 0.995273 31.00000 0.06578 0.16135 = 0.08020 0.04754 -0.02817 -0.00114 AFIX 137 H12 2 1.167636 -0.035193 0.989990 31.00000 -1.50000 HX 2 1.154497 0.051737 1.016758 31.00000 -1.50000 HY 2 1.246383 0.012214 1.019984 31.00000 -1.50000 AFIX 0 C1 1 0.713506 0.435888 0.999472 21.00000 0.08219 0.13643 = 0.06691 0.02207 -0.03198 -0.02481 AFIX 137 H1A 2 0.661084 0.444694 1.021984 21.00000 -1.50000 H1B 2 0.762363 0.449018 1.026584 21.00000 -1.50000 H1C 2 0.716678 0.380529 0.986927 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C2 1 0.684429 0.498622 1.010263 21.00000 0.08295 0.17365 = 0.06442 -0.01630 -0.02102 -0.02477 AFIX 137 H2A 2 0.655196 0.549320 1.011999 21.00000 -1.50000 H2B 2 0.733306 0.499304 1.039261 21.00000 -1.50000 H2C 2 0.645376 0.456487 1.021894 21.00000 -1.50000 AFIX 0 PART 0 PART 1 C3 1 0.701643 0.575514 0.969026 21.00000 0.08166 0.12736 = 0.08893 -0.03173 -0.02671 -0.02369 AFIX 137 H3A 2 0.712383 0.611519 0.934535 21.00000 -1.50000 H3B 2 0.741596 0.586762 1.003542 21.00000 -1.50000 H3C 2 0.643518 0.582647 0.983034 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C4 1 0.761130 0.399282 0.952512 -21.00000 0.08290 0.16253 = 0.10235 0.00142 -0.04803 0.01943 AFIX 137 H4A 2 0.718412 0.357836 0.957049 -21.00000 -1.50000 H4B 2 0.799004 0.400005 0.989319 -21.00000 -1.50000 H4C 2 0.794165 0.388951 0.915345 -21.00000 -1.50000 AFIX 0 C5 1 0.768904 0.540489 0.922931 -21.00000 0.08396 0.16679 = 0.08999 -0.00259 -0.02858 -0.05764 AFIX 137 H5A 2 0.797864 0.519208 0.886767 -21.00000 -1.50000 H5B 2 0.810914 0.554584 0.955422 -21.00000 -1.50000 H5C 2 0.736841 0.587407 0.910556 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C6 1 0.801560 0.487938 0.914671 -21.00000 0.03311 0.15058 = 0.07107 -0.01954 -0.00601 -0.00382 AFIX 137 H6A 2 0.816063 0.435628 0.898977 -21.00000 -1.50000 H6B 2 0.844668 0.505034 0.945432 -21.00000 -1.50000 H6C 2 0.799374 0.525331 0.880044 -21.00000 -1.50000 AFIX 0 PART 0 PART 2 C8 1 1.206990 -0.054864 0.950970 -31.00000 0.05804 0.13426 = 0.10355 0.03795 -0.02918 0.01169 AFIX 137 H8A 2 1.261685 -0.067455 0.971014 -31.00000 -1.50000 H8B 2 1.198170 -0.088260 0.914128 -31.00000 -1.50000 H8C 2 1.161428 -0.064278 0.980273 -31.00000 -1.50000 AFIX 0 C7 1 1.215672 0.077744 0.991007 -31.00000 0.06880 0.15140 = 0.09444 0.01856 -0.01974 -0.00035 AFIX 3 H7A 2 1.161142 0.092494 1.008487 -31.00000 -1.50000 H7B 2 1.250132 0.125084 0.985047 -31.00000 -1.50000 H7C 2 1.245472 0.042004 1.019687 -31.00000 -1.50000 AFIX 0 C10 1 1.206502 0.031332 0.931514 -31.00000 0.04914 0.14505 = 0.07830 0.02418 -0.01767 0.01024 C14 1 1.292359 0.036298 0.895308 -31.00000 0.04791 0.15213 = 0.10052 0.02462 -0.01919 0.01422 AFIX 137 H14A 2 1.339123 0.018176 0.922394 -31.00000 -1.50000 H14B 2 1.302783 0.090881 0.882983 -31.00000 -1.50000 H14C 2 1.288406 0.002915 0.858099 -31.00000 -1.50000 AFIX 66 PART 0 PART 1 C9 1 0.859149 0.298986 0.655001 -41.00000 0.04577 0.03285 = 0.04198 -0.00284 0.00376 0.00315 AFIX 43 H9A 2 0.912373 0.274303 0.649486 -41.00000 -1.20000 AFIX 65 C11 1 0.843838 0.372934 0.629767 -41.00000 0.04634 0.03452 = 0.04267 -0.00127 0.00317 0.00271 AFIX 43 H11A 2 0.886596 0.398792 0.607007 -41.00000 -1.20000 AFIX 65 PART 0 C00R 1 0.765964 0.409048 0.637836 11.00000 0.03671 0.03320 = 0.04655 -0.00258 0.00120 -0.00086 PART 1 C12 1 0.703400 0.371214 0.671139 -41.00000 0.04396 0.03362 = 0.04570 -0.00586 0.00525 0.00373 AFIX 43 H12A 2 0.650177 0.395897 0.676654 -41.00000 -1.20000 AFIX 65 C13 1 0.718711 0.297266 0.696372 -41.00000 0.04401 0.03391 = 0.04224 -0.00471 0.00469 0.00281 AFIX 43 H13 2 0.675952 0.271408 0.719133 -41.00000 -1.20000 AFIX 65 PART 0 C00I 1 0.796585 0.261151 0.688304 11.00000 0.03507 0.03102 = 0.04017 -0.00244 0.00119 0.00084 AFIX 66 PART 2 C16 1 0.290259 0.158742 0.606130 -51.00000 0.03822 0.03271 = 0.05248 -0.00200 -0.00004 0.00324 AFIX 43 H16 2 0.284498 0.149538 0.562612 -51.00000 -1.20000 AFIX 65 C15 1 0.311143 0.233427 0.628215 -51.00000 0.03580 0.03191 = 0.04876 -0.00180 0.00121 0.00154 AFIX 43 H15 2 0.319654 0.275266 0.599792 -51.00000 -1.20000 AFIX 65 PART 0 C014 1 0.319572 0.246894 0.691888 11.00000 0.03570 0.02722 = 0.04036 0.00226 -0.00081 0.00262 PART 2 C20 1 0.307118 0.185677 0.733476 -51.00000 0.03856 0.03405 = 0.04675 0.00129 0.00185 0.00221 AFIX 43 H20 2 0.312879 0.194881 0.776993 -51.00000 -1.20000 AFIX 65 C17 1 0.286235 0.110992 0.711391 -51.00000 0.03992 0.03447 = 0.04860 0.00266 0.00139 0.00158 AFIX 43 H17 2 0.277723 0.069152 0.739814 -51.00000 -1.20000 AFIX 65 PART 0 C01O 1 0.277805 0.097523 0.647718 11.00000 0.04047 0.03100 = 0.04902 0.00394 -0.00427 0.00212 AFIX 0 PART 2 C18 1 0.442724 0.755499 0.911421 -61.00000 0.13551 0.05315 = 0.07556 -0.01881 -0.01864 -0.02246 C21 1 0.353157 0.793842 0.936860 -61.00000 0.14799 0.06592 = 0.09365 -0.03385 -0.00830 -0.00628 AFIX 137 H21A 2 0.320924 0.753253 0.958447 -61.00000 -1.50000 H21B 2 0.319352 0.813685 0.901461 -61.00000 -1.50000 H21C 2 0.366389 0.837193 0.965671 -61.00000 -1.50000 AFIX 0 C19 1 0.482913 0.827773 0.883237 -61.00000 0.13724 0.06111 = 0.09800 -0.02948 -0.01345 -0.02480 AFIX 137 H19A 2 0.509323 0.859894 0.916349 -61.00000 -1.50000 H19B 2 0.439279 0.858616 0.861261 -61.00000 -1.50000 H19C 2 0.526134 0.811564 0.853870 -61.00000 -1.50000 AFIX 0 PART 0 PART 1 C24 1 0.438950 0.730564 0.972786 -61.00000 0.14310 0.07271 = 0.06575 -0.02589 -0.02015 -0.01859 AFIX 137 H24A 2 0.453868 0.675566 0.980909 -61.00000 -1.50000 H24B 2 0.377123 0.735848 0.970845 -61.00000 -1.50000 H24C 2 0.462321 0.763881 1.006338 -61.00000 -1.50000 AFIX 0 HKLF 4 REM 20191031ZH_shenzhen_WSS817_0m_a.res in P-1 REM R1 = 0.0732 for 13040 Fo > 4sig(Fo) and 0.1041 for all 18381 data REM 1506 parameters refined using 444 restraints END WGHT 0.1321 1.6374 REM Highest difference peak 0.364, deepest hole -0.426, 1-sigma level 0.059 Q1 1 0.7600 0.4296 0.6309 11.00000 0.05 0.36 Q2 1 0.8010 0.2474 0.6986 11.00000 0.05 0.36 Q3 1 0.8962 -0.2623 0.9571 11.00000 0.05 0.33 Q4 1 0.2639 0.0800 0.6375 11.00000 0.05 0.32 Q5 1 0.4832 0.2197 0.7391 11.00000 0.05 0.30 ; _shelx_res_checksum 7203 _shelx_hkl_file ; -1 0 0 16.10 1.60 1 0 0 17.90 1.60 -2 0 0 1041.10 83.09 2 0 0 1048.30 82.39 3 0 0 23.10 3.10 4 0 0 1613.84 125.79 5 0 0 558.34 43.30 5 0 0 534.75 42.80 6 0 0 750.22 60.19 6 0 0 788.42 60.29 6 0 0 773.02 60.89 7 0 0 54.09 6.30 7 0 0 50.29 5.10 7 0 0 49.20 5.00 -8 0 0 281.27 21.30 8 0 0 224.68 19.60 8 0 0 230.68 19.60 8 0 0 234.58 20.60 9 0 0 211.78 17.80 9 0 0 225.68 17.90 9 0 0 214.08 19.00 9 0 0 216.98 17.90 10 0 0 513.95 41.00 10 0 0 516.65 41.00 10 0 0 501.65 41.00 10 0 0 528.25 42.20 -11 0 0 108.59 11.80 11 0 0 89.79 10.70 11 0 0 90.89 8.90 11 0 0 78.89 8.60 -12 0 0 11.30 6.70 12 0 0 11.30 3.50 12 0 0 9.20 3.30 12 0 0 14.20 4.60 -13 0 0 -3.10 4.80 13 0 0 1.40 3.30 13 0 0 -3.30 3.40 13 0 0 0.00 3.10 -14 0 0 2.40 6.40 14 0 0 3.20 3.40 14 0 0 -0.40 4.10 14 0 0 5.10 4.00 -15 0 0 9.00 7.00 -15 0 0 6.40 14.50 15 0 0 13.90 5.60 15 0 0 9.50 4.00 -16 0 0 46.90 22.40 16 0 0 54.69 7.20 16 0 0 43.50 8.10 -17 0 0 17.40 14.40 17 0 0 -2.20 3.60 17 0 0 -11.30 4.00 18 0 0 5.10 4.10 18 -1 0 39.20 6.30 17 -1 0 3.70 4.70 17 -1 0 11.70 4.10 16 -1 0 -8.80 4.20 16 -1 0 1.50 3.50 -16 1 0 -9.30 15.20 -16 1 0 -9.80 6.20 15 -1 0 56.29 9.80 15 -1 0 64.89 8.00 -15 1 0 81.79 13.60 14 -1 0 19.70 5.90 14 -1 0 23.60 5.00 14 -1 0 24.30 5.00 -14 1 0 28.60 9.40 13 -1 0 49.50 8.10 13 -1 0 39.20 5.90 13 -1 0 39.90 6.50 -13 1 0 80.19 12.80 12 -1 0 87.39 10.10 12 -1 0 76.89 8.30 12 -1 0 72.69 8.60 -12 1 0 80.19 12.00 11 -1 0 14.10 3.60 11 -1 0 8.90 3.00 11 -1 0 8.90 3.80 10 -1 0 80.79 8.30 10 -1 0 83.09 9.50 10 -1 0 82.59 8.00 -10 1 0 94.09 10.80 9 -1 0 136.99 12.80 9 -1 0 142.89 11.70 9 -1 0 141.99 11.70 -9 1 0 113.79 13.40 8 -1 0 670.33 55.99 8 -1 0 691.63 55.29 8 -1 0 693.63 55.19 -8 1 0 754.52 57.09 7 -1 0 326.37 28.80 7 -1 0 354.96 28.90 7 -1 0 362.66 29.70 -7 1 0 411.66 30.50 6 -1 0 54.89 5.30 6 -1 0 58.09 6.30 6 -1 0 56.59 5.30 5 -1 0 100.99 9.20 4 -1 0 655.73 51.59 3 -1 0 13.30 2.50 2 -1 0 97.99 8.50 1 -1 0 303.37 22.70 -1 1 0 276.87 22.70 0 -1 0 2.30 1.60 0 -1 0 2.60 0.50 0 1 0 3.10 2.10 -1 -1 0 742.13 52.99 -1 -1 0 544.95 55.49 1 1 0 747.23 52.99 2 1 0 89.39 7.70 3 1 0 6.30 1.90 4 1 0 1689.13 131.59 5 1 0 602.84 48.90 5 1 0 648.74 49.50 6 1 0 17.00 2.30 6 1 0 12.50 3.00 6 1 0 15.90 2.40 7 1 0 418.06 33.00 7 1 0 416.16 32.30 7 1 0 386.96 32.10 8 1 0 453.55 36.90 8 1 0 468.15 37.10 8 1 0 486.45 37.10 8 1 0 461.95 37.90 9 1 0 45.30 6.30 9 1 0 40.70 4.80 9 1 0 46.50 4.80 9 1 0 40.20 4.70 -10 -1 0 75.99 8.50 10 1 0 58.79 7.50 10 1 0 54.99 6.20 10 1 0 54.49 6.10 10 1 0 56.09 6.20 -11 -1 0 50.79 9.00 11 1 0 58.89 6.90 11 1 0 81.09 9.00 11 1 0 69.79 6.90 11 1 0 71.39 7.00 -14 -1 0 8.40 14.70 -14 -1 0 25.90 6.80 14 1 0 16.10 4.60 14 1 0 13.20 4.10 14 1 0 15.10 5.50 -15 -1 0 43.10 21.40 15 1 0 85.19 9.30 15 1 0 86.79 9.10 15 1 0 83.69 10.90 -16 -1 0 -19.40 12.20 16 1 0 1.10 4.50 16 1 0 1.30 3.50 -17 -1 0 -20.30 16.50 17 1 0 1.40 4.00 17 1 0 12.00 4.60 18 1 0 31.80 6.00 18 -2 0 25.70 5.80 17 -2 0 2.40 3.60 17 -2 0 1.60 4.30 -17 2 0 0.20 14.50 -17 2 0 21.50 9.60 16 -2 0 6.70 3.80 16 -2 0 3.40 4.60 -16 2 0 5.50 7.60 -16 2 0 -17.60 11.40 15 -2 0 44.80 6.70 15 -2 0 33.70 7.40 -15 2 0 54.49 12.50 14 -2 0 193.28 19.50 14 -2 0 217.58 17.70 -14 2 0 176.18 22.30 13 -2 0 114.09 12.80 13 -2 0 107.19 10.50 -13 2 0 97.69 15.40 12 -2 0 53.19 6.90 12 -2 0 44.90 7.60 12 -2 0 57.29 6.70 -12 2 0 59.99 12.00 11 -2 0 123.39 13.10 11 -2 0 129.69 12.00 11 -2 0 133.69 11.60 -11 2 0 120.39 15.10 10 -2 0 2.50 2.20 10 -2 0 0.50 3.00 10 -2 0 -1.50 2.60 -10 2 0 4.50 8.30 9 -2 0 180.28 16.20 9 -2 0 200.98 17.10 8 -2 0 320.17 26.60 8 -2 0 351.36 26.80 8 -2 0 323.07 27.50 7 -2 0 101.49 9.40 7 -2 0 115.29 9.70 7 -2 0 111.59 10.50 6 -2 0 240.68 20.40 5 -2 0 220.98 17.90 5 -2 0 206.28 17.30 5 -2 0 220.48 17.40 4 -2 0 928.61 72.79 3 -2 0 658.93 51.79 -1 2 0 2884.61 226.98 0 -2 0 593.94 47.30 0 2 0 585.74 47.60 0 2 0 516.25 44.20 -1 -2 0 2691.03 213.68 -1 -2 0 2650.73 213.08 -1 -2 0 2862.11 217.48 1 2 0 2790.82 217.68 2 2 0 8552.94 669.23 -3 -2 0 747.63 74.39 3 2 0 924.01 66.09 5 2 0 643.64 51.49 5 2 0 674.23 51.99 6 2 0 670.13 52.79 6 2 0 694.63 53.59 6 2 0 656.43 53.09 6 2 0 682.33 52.89 7 2 0 372.66 30.10 7 2 0 374.86 29.80 7 2 0 388.26 30.80 7 2 0 375.16 30.00 8 2 0 991.20 77.09 8 2 0 974.10 76.49 8 2 0 979.40 76.29 8 2 0 953.50 76.19 9 2 0 1001.20 80.19 9 2 0 993.40 79.09 9 2 0 1028.90 79.49 9 2 0 1021.00 79.29 -11 -2 0 75.29 9.50 14 2 0 59.39 8.70 14 2 0 47.00 6.50 14 2 0 40.80 6.20 -15 -2 0 31.10 19.10 15 2 0 59.49 7.20 15 2 0 45.90 6.60 15 2 0 42.10 7.90 -16 -2 0 8.80 16.80 16 2 0 2.10 3.30 16 2 0 -2.50 3.90 16 2 0 2.60 3.80 18 2 0 8.80 4.20 18 -3 0 68.89 8.40 -18 3 0 34.40 17.90 17 -3 0 24.40 9.10 17 -3 0 20.60 4.90 -17 3 0 29.80 11.40 16 -3 0 48.90 7.10 16 -3 0 56.49 9.80 -16 3 0 66.79 14.50 15 -3 0 12.60 5.30 15 -3 0 9.30 3.90 -15 3 0 18.10 8.70 14 -3 0 89.59 9.30 14 -3 0 74.09 11.30 -14 3 0 81.99 16.40 13 -3 0 25.50 5.60 12 -3 0 29.50 6.20 12 -3 0 34.90 5.30 -12 3 0 62.09 12.00 11 -3 0 0.60 2.50 11 -3 0 2.60 3.90 11 -3 0 3.70 3.40 -11 3 0 6.60 6.50 10 -3 0 42.20 5.20 10 -3 0 36.20 6.10 10 -3 0 47.90 5.90 9 -3 0 21.70 3.50 9 -3 0 22.70 4.50 9 -3 0 28.00 4.40 -9 3 0 22.30 6.60 8 -3 0 23.80 3.90 8 -3 0 21.80 3.30 8 -3 0 17.50 4.10 -8 3 0 38.50 7.30 7 -3 0 58.99 7.20 7 -3 0 56.79 5.70 7 -3 0 64.29 6.50 6 -3 0 69.99 6.70 6 -3 0 68.09 6.90 -6 3 0 79.49 9.10 -6 3 0 81.59 16.50 5 -3 0 1103.49 92.79 5 -3 0 1231.38 93.39 5 -3 0 1156.18 92.79 -5 3 0 1152.28 94.29 -5 3 0 1325.27 102.19 4 -3 0 522.65 37.70 4 -3 0 443.76 36.80 -4 3 0 422.16 43.00 3 -3 0 127.59 11.70 -3 3 0 168.18 22.20 -2 3 0 4504.25 354.66 1 -3 0 146.09 18.50 -1 3 0 158.58 18.90 0 -3 0 366.76 32.20 0 3 0 321.37 32.00 0 3 0 303.27 26.40 -1 -3 0 448.96 34.30 -1 -3 0 407.06 40.10 -2 -3 0 4531.05 361.86 -2 -3 0 4645.14 356.26 2 3 0 4548.15 362.56 3 3 0 516.55 40.70 -4 -3 0 379.16 40.40 4 3 0 297.17 25.80 5 3 0 705.13 53.49 5 3 0 692.43 52.99 5 3 0 634.64 53.09 -6 -3 0 69.69 23.50 6 3 0 76.79 7.00 6 3 0 82.19 6.80 -7 -3 0 130.09 36.20 7 3 0 169.48 13.50 7 3 0 172.08 14.70 7 3 0 166.18 13.70 7 3 0 164.88 14.00 -8 -3 0 58.89 30.10 8 3 0 39.40 4.40 8 3 0 39.10 4.10 8 3 0 36.10 4.60 8 3 0 39.60 5.60 10 3 0 91.19 9.50 10 3 0 95.39 10.20 10 3 0 93.79 8.70 10 3 0 93.29 8.40 13 3 0 287.57 24.10 13 3 0 293.17 24.70 13 3 0 296.17 24.40 13 3 0 281.07 25.90 -14 -3 0 55.29 20.60 14 3 0 20.10 4.40 14 3 0 11.10 3.70 14 3 0 6.90 4.70 -15 -3 0 4.10 14.90 15 3 0 28.40 4.90 15 3 0 16.00 5.60 15 3 0 25.60 5.10 17 3 0 10.50 4.00 17 3 0 -11.70 6.40 18 3 0 20.10 5.30 18 -4 0 9.10 4.10 -18 4 0 -6.60 16.80 -17 4 0 22.10 10.40 16 -4 0 8.30 4.90 16 -4 0 15.10 6.10 -16 4 0 35.70 17.70 -16 4 0 20.30 19.40 15 -4 0 153.88 17.00 15 -4 0 162.98 14.90 -15 4 0 164.98 21.90 14 -4 0 118.59 11.90 -14 4 0 128.09 19.20 13 -4 0 9.30 4.80 13 -4 0 9.00 3.60 -13 4 0 13.20 9.40 11 -4 0 340.87 27.30 11 -4 0 322.77 28.60 10 -4 0 223.68 18.10 10 -4 0 217.58 19.40 -10 4 0 199.88 22.20 9 -4 0 296.57 23.90 9 -4 0 291.27 25.00 8 -4 0 208.58 17.00 8 -4 0 210.38 17.40 8 -4 0 199.58 18.10 7 -4 0 955.70 82.59 7 -4 0 1082.69 83.29 7 -4 0 1087.79 82.49 -7 4 0 1134.19 85.29 -7 4 0 1007.90 94.89 6 -4 0 200.58 14.90 6 -4 0 176.38 15.00 6 -4 0 169.48 14.10 -6 4 0 132.59 16.30 5 -4 0 306.07 25.50 5 -4 0 303.57 24.80 5 -4 0 346.17 25.40 -5 4 0 293.47 34.00 -5 4 0 305.37 27.00 4 -4 0 9.20 2.60 4 -4 0 4.70 2.30 -4 4 0 2.90 7.00 -4 4 0 6.70 4.20 3 -4 0 2.60 2.00 -3 4 0 8.10 6.80 2 -4 0 1.60 6.70 2 -4 0 2.90 1.80 1 -4 0 1323.27 98.19 -1 4 0 1022.90 97.49 0 -4 0 2263.27 165.88 0 4 0 1901.81 159.68 0 4 0 1979.00 166.08 -1 -4 0 879.71 78.09 1 4 0 948.01 72.39 1 4 0 899.61 79.69 -2 -4 0 2.40 7.90 -2 -4 0 0.50 1.80 2 4 0 -3.20 8.60 -3 -4 0 28.10 13.10 3 4 0 22.80 3.30 3 4 0 13.80 11.10 -4 -4 0 3.00 10.50 -4 -4 0 2.80 3.60 4 4 0 0.90 1.60 4 4 0 2.40 1.80 -5 -4 0 243.98 38.70 5 4 0 163.38 14.20 5 4 0 181.48 14.40 5 4 0 191.78 15.00 5 4 0 163.58 14.70 6 4 0 35.30 3.80 6 4 0 29.60 4.30 6 4 0 39.00 5.20 7 4 0 661.73 51.49 7 4 0 652.53 51.79 7 4 0 638.24 51.29 7 4 0 667.23 52.19 -8 -4 0 501.95 65.79 8 4 0 524.25 40.90 8 4 0 552.64 41.50 8 4 0 505.25 41.00 8 4 0 497.45 41.80 -9 -4 0 508.05 65.59 9 4 0 471.85 38.40 9 4 0 479.85 38.20 9 4 0 483.85 39.40 -10 -4 0 161.68 27.40 -11 -4 0 780.22 87.09 11 4 0 644.34 51.99 11 4 0 624.44 53.39 11 4 0 689.83 52.79 11 4 0 615.04 52.19 12 4 0 212.18 18.00 12 4 0 188.08 18.80 12 4 0 200.88 17.10 -13 -4 0 -0.80 11.20 13 4 0 10.10 3.80 13 4 0 9.50 4.40 13 4 0 6.80 3.20 13 4 0 11.30 4.50 14 4 0 97.69 10.00 14 4 0 108.59 17.00 14 4 0 92.29 10.40 14 4 0 86.09 9.40 15 4 0 52.29 9.10 15 4 0 47.20 6.70 15 4 0 73.99 8.10 17 4 0 11.20 4.10 18 4 0 4.60 4.00 18 -5 0 104.29 10.60 -18 5 0 76.39 18.10 17 -5 0 27.00 5.50 -17 5 0 68.99 15.10 16 -5 0 32.90 6.50 -16 5 0 39.30 19.90 -16 5 0 26.30 11.60 15 -5 0 39.50 6.20 15 -5 0 25.00 6.40 -15 5 0 67.49 14.70 14 -5 0 32.50 5.60 14 -5 0 28.00 6.50 13 -5 0 127.49 11.90 13 -5 0 111.99 13.50 -13 5 0 124.59 19.60 12 -5 0 23.80 5.90 12 -5 0 30.10 4.90 11 -5 0 152.78 16.50 11 -5 0 169.58 15.10 -11 5 0 209.68 21.50 10 -5 0 7.70 3.80 10 -5 0 15.00 3.20 -10 5 0 7.40 7.50 9 -5 0 18.90 3.30 9 -5 0 19.40 4.50 -9 5 0 34.50 9.10 8 -5 0 -3.50 2.30 8 -5 0 3.40 2.80 8 -5 0 1.00 2.30 -8 5 0 18.30 6.90 7 -5 0 163.88 15.10 7 -5 0 172.98 14.00 7 -5 0 176.58 15.00 -7 5 0 149.79 17.30 6 -5 0 304.07 23.30 6 -5 0 300.27 24.20 6 -5 0 342.47 24.10 -6 5 0 233.48 33.80 -6 5 0 240.98 25.80 5 -5 0 78.29 8.80 5 -5 0 103.79 9.20 5 -5 0 81.39 8.50 5 -5 0 90.59 9.30 -5 5 0 106.29 19.20 4 -5 0 175.98 15.70 4 -5 0 183.28 15.40 4 -5 0 190.48 15.30 -4 5 0 157.78 24.10 -4 5 0 190.18 17.30 3 -5 0 805.12 59.69 3 -5 0 852.21 59.79 3 -5 0 743.23 60.09 -3 5 0 726.83 68.49 -3 5 0 653.63 60.89 2 -5 0 1156.78 89.39 2 -5 0 918.91 80.89 2 -5 0 1006.10 81.29 -2 5 0 1079.89 90.09 1 -5 0 1592.74 121.29 -1 5 0 1309.77 121.19 0 -5 0 182.18 22.20 0 5 0 141.69 13.80 -1 -5 0 1227.28 105.19 1 5 0 1238.58 107.99 1 5 0 1256.67 98.29 -2 -5 0 1618.94 137.89 -2 -5 0 1592.14 128.89 2 5 0 1741.63 128.69 -3 -5 0 395.26 35.90 -3 -5 0 428.76 46.40 3 5 0 526.45 49.80 -4 -5 0 158.98 27.30 -4 -5 0 137.29 14.40 4 5 0 112.79 9.90 4 5 0 119.69 10.60 4 5 0 109.29 10.30 -5 -5 0 250.07 40.30 5 5 0 314.67 24.30 5 5 0 311.27 25.00 5 5 0 317.07 24.80 6 5 0 65.59 6.90 6 5 0 60.09 5.80 7 5 0 36.00 4.90 7 5 0 46.10 4.40 7 5 0 33.70 4.00 7 5 0 50.99 5.80 -8 -5 0 15.80 20.00 8 5 0 23.30 4.20 8 5 0 27.30 5.40 8 5 0 27.70 3.40 9 5 0 38.80 5.80 9 5 0 41.60 5.60 9 5 0 39.60 4.80 -11 -5 0 98.79 20.80 11 5 0 100.69 9.10 11 5 0 82.69 8.60 11 5 0 93.99 9.80 11 5 0 93.89 10.60 13 5 0 74.19 10.10 13 5 0 74.59 8.40 13 5 0 63.09 7.70 13 5 0 72.09 9.20 14 5 0 76.79 11.10 14 5 0 85.39 9.00 14 5 0 89.19 9.60 14 5 0 93.79 10.40 15 5 0 35.00 4.80 15 5 0 19.80 5.30 15 5 0 21.10 5.70 16 5 0 38.80 6.50 17 5 0 88.79 10.30 18 5 0 34.60 6.10 17 -6 0 21.70 4.70 -17 6 0 27.70 13.10 16 -6 0 4.30 3.80 16 -6 0 7.70 4.20 -16 6 0 16.00 16.50 -16 6 0 14.30 10.80 15 -6 0 42.20 6.30 15 -6 0 40.70 7.50 -15 6 0 35.10 13.00 14 -6 0 131.79 14.50 14 -6 0 121.99 12.20 13 -6 0 138.79 15.00 13 -6 0 140.59 13.00 -13 6 0 128.19 20.90 11 -6 0 114.09 10.80 11 -6 0 99.99 12.40 -11 6 0 143.79 18.40 10 -6 0 48.90 6.20 -10 6 0 66.69 13.40 9 -6 0 35.10 5.90 9 -6 0 43.70 4.80 9 -6 0 28.50 6.00 -9 6 0 35.00 9.70 8 -6 0 341.07 25.50 8 -6 0 295.57 26.40 8 -6 0 336.37 26.60 -8 6 0 277.77 29.40 7 -6 0 25.20 3.60 7 -6 0 24.30 4.70 7 -6 0 30.90 5.50 7 -6 0 37.30 5.30 -7 6 0 17.50 7.50 6 -6 0 466.35 36.10 6 -6 0 497.15 36.80 6 -6 0 438.76 37.20 6 -6 0 458.35 36.90 -6 6 0 405.06 39.00 5 -6 0 1295.57 93.49 5 -6 0 1274.97 93.59 5 -6 0 1179.68 93.89 5 -6 0 1267.47 92.79 -5 6 0 1050.19 95.29 -5 6 0 1033.40 104.69 4 -6 0 12.20 4.00 4 -6 0 10.60 2.90 4 -6 0 10.20 3.00 4 -6 0 6.00 1.90 -4 6 0 19.30 11.80 3 -6 0 156.28 14.20 3 -6 0 179.78 15.00 3 -6 0 155.58 14.10 -3 6 0 184.98 25.50 2 -6 0 311.07 32.50 2 -6 0 281.07 23.30 2 -6 0 297.97 22.80 2 -6 0 300.57 22.80 -2 6 0 217.58 31.40 -2 6 0 250.37 24.30 1 -6 0 50.69 6.00 1 -6 0 59.69 14.30 -1 6 0 49.40 7.40 -1 6 0 29.00 11.90 0 -6 0 239.88 20.10 0 -6 0 238.48 37.50 0 6 0 240.28 31.60 -1 -6 0 13.30 8.50 -1 -6 0 4.30 2.40 1 6 0 19.70 11.80 1 6 0 8.40 2.00 -2 -6 0 121.69 11.60 -2 -6 0 164.98 23.30 2 6 0 112.19 10.20 -3 -6 0 377.36 34.80 -3 -6 0 437.36 47.80 3 6 0 463.65 34.60 3 6 0 461.65 34.20 -4 -6 0 59.89 19.40 4 6 0 14.00 13.90 4 6 0 38.50 4.20 4 6 0 45.50 4.90 4 6 0 43.50 4.20 5 6 0 278.47 22.50 5 6 0 268.97 21.80 6 6 0 192.58 14.70 6 6 0 168.38 15.20 6 6 0 194.28 15.60 6 6 0 162.08 14.50 -7 -6 0 27.30 14.40 -7 -6 0 9.20 6.30 7 6 0 7.10 3.00 7 6 0 3.80 1.80 8 6 0 44.40 5.80 8 6 0 64.49 6.70 8 6 0 42.90 4.80 -9 -6 0 27.40 10.20 9 6 0 17.60 2.90 9 6 0 22.80 3.40 9 6 0 15.20 4.10 9 6 0 16.20 3.90 -10 -6 0 28.30 11.40 10 6 0 43.70 6.30 10 6 0 42.80 5.10 10 6 0 42.50 4.80 -11 -6 0 62.99 15.80 11 6 0 98.59 9.60 11 6 0 89.89 8.50 11 6 0 80.99 8.00 11 6 0 77.99 9.90 12 6 0 101.39 12.70 12 6 0 134.59 11.00 12 6 0 122.39 11.60 13 6 0 14.80 3.60 13 6 0 13.90 5.00 13 6 0 30.30 6.10 13 6 0 15.70 4.10 14 6 0 361.66 30.40 14 6 0 351.46 30.90 14 6 0 407.36 32.20 15 6 0 -2.80 3.00 15 6 0 15.20 4.50 15 6 0 -3.70 3.60 16 6 0 11.90 4.60 17 6 0 45.30 7.00 17 -7 0 17.00 4.80 -17 7 0 15.60 12.90 16 -7 0 4.40 3.50 -16 7 0 14.10 12.00 15 -7 0 1.70 4.40 15 -7 0 14.90 5.30 -15 7 0 7.30 14.30 -14 7 0 91.89 19.30 13 -7 0 3.20 3.10 13 -7 0 -4.40 4.10 -13 7 0 8.40 11.00 12 -7 0 126.99 12.00 12 -7 0 124.59 14.10 11 -7 0 168.18 14.90 11 -7 0 163.78 16.70 -11 7 0 177.88 22.90 10 -7 0 103.39 11.70 10 -7 0 102.49 10.10 -10 7 0 128.29 17.90 9 -7 0 253.97 20.30 9 -7 0 217.88 21.40 9 -7 0 253.27 21.70 -9 7 0 267.47 26.50 8 -7 0 209.78 20.30 8 -7 0 233.68 20.30 8 -7 0 226.38 19.10 -8 7 0 278.77 25.30 7 -7 0 8.00 3.50 7 -7 0 6.80 2.40 7 -7 0 3.10 2.80 7 -7 0 8.90 3.60 -7 7 0 13.10 7.70 6 -7 0 523.75 44.70 6 -7 0 555.14 44.30 6 -7 0 581.84 44.30 6 -7 0 520.65 43.40 -6 7 0 570.54 47.40 -5 7 0 782.02 64.79 4 -7 0 865.71 65.29 4 -7 0 821.02 65.99 4 -7 0 822.52 64.59 4 -7 0 894.01 65.39 -4 7 0 714.03 67.29 3 -7 0 2373.96 197.88 3 -7 0 2547.45 197.98 3 -7 0 2439.66 198.58 -3 7 0 2812.72 200.48 2 -7 0 1028.10 78.99 2 -7 0 961.20 78.89 2 -7 0 1012.00 79.59 2 -7 0 1102.99 90.49 -2 7 0 921.61 91.39 1 -7 0 314.67 33.80 1 -7 0 264.07 22.70 1 -7 0 276.77 22.20 -1 7 0 278.47 21.60 -1 7 0 252.47 23.90 -1 7 0 221.98 33.40 0 -7 0 0.20 3.00 0 -7 0 3.90 7.90 0 -7 0 1.10 2.40 0 7 0 0.50 1.50 0 7 0 2.20 3.70 0 7 0 -3.30 8.50 -1 -7 0 95.39 9.10 -1 -7 0 118.89 21.10 1 7 0 74.99 7.70 -2 -7 0 1107.09 83.79 -2 -7 0 1115.09 95.89 2 7 0 1032.40 83.09 2 7 0 950.50 98.49 2 7 0 1081.49 82.89 -3 -7 0 1772.02 149.59 3 7 0 2174.88 166.78 3 7 0 1770.72 147.29 3 7 0 1888.51 146.99 4 7 0 211.68 18.30 4 7 0 226.88 17.80 -5 -7 0 978.80 80.99 -5 -7 0 877.21 96.09 5 7 0 1022.00 80.39 5 7 0 1117.79 80.89 5 7 0 1101.29 80.29 -6 -7 0 352.56 29.30 -6 -7 0 299.37 25.30 6 7 0 296.27 25.40 6 7 0 274.67 24.60 6 7 0 330.47 24.90 -7 -7 0 14.00 3.10 -7 -7 0 31.10 17.30 7 7 0 15.50 2.60 7 7 0 14.70 3.50 7 7 0 13.70 2.80 -8 -7 0 181.88 15.60 -8 -7 0 162.78 23.00 8 7 0 196.78 15.60 8 7 0 196.28 16.40 8 7 0 181.08 15.20 -9 -7 0 150.88 23.50 9 7 0 158.98 14.40 9 7 0 170.88 13.60 9 7 0 145.09 13.10 -10 -7 0 54.49 13.80 10 7 0 89.79 9.10 10 7 0 72.79 7.30 10 7 0 87.59 8.00 -12 -7 0 188.48 30.60 12 7 0 175.88 16.30 12 7 0 155.98 14.80 12 7 0 164.68 15.20 13 7 0 14.00 5.10 13 7 0 11.00 3.20 13 7 0 7.90 3.80 14 7 0 56.29 8.10 14 7 0 73.99 9.60 14 7 0 70.69 7.50 15 7 0 -0.20 4.90 16 7 0 -1.00 4.70 16 7 0 5.20 4.20 17 7 0 1.70 3.70 17 -8 0 2.90 4.20 -17 8 0 3.80 12.20 -16 8 0 30.00 13.30 15 -8 0 58.09 10.70 15 -8 0 68.69 7.80 -15 8 0 53.09 16.20 14 -8 0 85.19 9.30 14 -8 0 81.89 11.50 -14 8 0 95.49 20.10 13 -8 0 14.30 4.10 13 -8 0 7.60 4.50 -13 8 0 59.99 16.10 12 -8 0 2.90 3.90 12 -8 0 6.70 3.50 -12 8 0 12.60 11.30 11 -8 0 7.00 3.20 11 -8 0 -0.20 4.10 -11 8 0 36.90 11.60 10 -8 0 213.98 18.00 10 -8 0 210.08 19.50 9 -8 0 39.10 5.00 9 -8 0 38.20 6.20 9 -8 0 40.30 7.30 -9 8 0 27.00 11.30 8 -8 0 266.77 24.50 8 -8 0 294.07 24.30 8 -8 0 294.37 23.00 -8 8 0 262.77 28.60 7 -8 0 362.46 29.40 7 -8 0 350.16 30.10 -7 8 0 343.77 33.70 6 -8 0 29.90 5.10 6 -8 0 27.60 7.00 6 -8 0 24.30 3.50 6 -8 0 22.00 4.20 -6 8 0 18.10 8.20 5 -8 0 367.86 29.60 5 -8 0 350.86 28.60 5 -8 0 364.56 27.80 -5 8 0 291.67 31.40 4 -8 0 1416.16 111.19 4 -8 0 1371.06 112.09 4 -8 0 1331.57 110.49 4 -8 0 1430.96 111.29 -4 8 0 1553.04 114.49 3 -8 0 268.47 23.10 3 -8 0 291.47 22.10 3 -8 0 247.18 21.20 3 -8 0 274.17 22.00 -3 8 0 224.38 35.40 2 -8 0 293.87 24.90 2 -8 0 308.97 25.10 2 -8 0 297.87 25.80 2 -8 0 339.87 37.60 -2 8 0 289.77 24.40 -2 8 0 316.27 27.70 1 -8 0 594.64 47.80 1 -8 0 564.44 47.00 1 -8 0 553.34 46.90 1 -8 0 675.83 60.19 0 -8 0 6.70 8.20 0 -8 0 -1.70 3.30 0 -8 0 -0.30 2.70 0 8 0 -0.70 1.70 0 8 0 -4.70 4.20 0 8 0 -12.30 10.50 -1 -8 0 722.33 62.79 -1 -8 0 825.22 63.59 -1 -8 0 891.91 76.69 1 8 0 789.42 62.59 1 8 0 758.92 79.19 -2 -8 0 243.68 31.70 -2 -8 0 168.78 16.60 -2 -8 0 202.98 17.50 2 8 0 207.28 16.30 2 8 0 256.67 38.90 2 8 0 177.58 16.40 -3 -8 0 292.47 23.30 -3 -8 0 229.08 22.60 -3 -8 0 311.47 37.60 3 8 0 286.37 22.20 3 8 0 270.97 22.60 3 8 0 286.87 22.20 3 8 0 237.78 44.50 -4 -8 0 1091.09 87.99 -4 -8 0 1217.38 104.19 4 8 0 1033.80 87.49 4 8 0 1209.98 87.19 4 8 0 1043.80 86.99 5 8 0 63.99 6.90 5 8 0 61.09 5.90 -6 -8 0 -1.80 2.80 -6 -8 0 5.20 12.40 -6 -8 0 3.70 2.30 6 8 0 6.50 1.80 6 8 0 8.50 2.30 6 8 0 1.90 2.60 -7 -8 0 132.49 14.80 -7 -8 0 121.09 10.80 7 8 0 107.29 11.00 7 8 0 104.59 9.90 8 8 0 52.99 7.10 8 8 0 49.40 5.80 8 8 0 85.59 6.70 -10 -8 0 79.49 17.50 12 8 0 4.30 2.60 12 8 0 6.60 3.50 12 8 0 -1.30 4.20 13 8 0 58.59 7.80 13 8 0 62.79 9.40 13 8 0 55.89 6.80 14 8 0 43.50 7.30 14 8 0 27.40 4.80 14 8 0 35.60 5.90 15 8 0 16.00 4.30 15 8 0 -0.80 4.00 16 8 0 50.39 7.50 16 8 0 39.80 7.30 17 8 0 6.70 4.20 16 -9 0 67.99 8.50 -16 9 0 68.89 17.90 15 -9 0 4.20 3.70 -15 9 0 9.40 11.60 14 -9 0 38.30 5.80 14 -9 0 41.90 7.90 13 -9 0 24.90 4.70 13 -9 0 7.80 5.30 -13 9 0 52.89 15.70 12 -9 0 207.18 18.00 12 -9 0 217.98 20.20 -12 9 0 185.28 27.90 11 -9 0 30.30 4.90 11 -9 0 44.30 7.90 -11 9 0 31.50 13.80 10 -9 0 377.26 33.00 10 -9 0 380.96 31.20 10 -9 0 395.66 32.80 9 -9 0 48.10 8.40 9 -9 0 40.20 5.40 9 -9 0 40.40 7.00 -9 9 0 44.40 13.60 8 -9 0 82.19 9.70 8 -9 0 86.99 10.70 8 -9 0 88.49 8.30 -8 9 0 101.29 16.60 7 -9 0 41.20 6.30 7 -9 0 53.09 7.30 7 -9 0 49.50 8.20 7 -9 0 37.80 5.00 -7 9 0 46.00 12.40 6 -9 0 1.80 3.30 6 -9 0 2.60 2.70 6 -9 0 -1.50 3.50 6 -9 0 0.00 1.60 -6 9 0 27.30 9.50 5 -9 0 18.00 5.50 5 -9 0 18.40 3.10 5 -9 0 22.70 4.20 5 -9 0 28.50 5.10 -5 9 0 17.50 8.70 4 -9 0 47.80 4.80 4 -9 0 46.70 6.00 4 -9 0 46.00 7.40 -4 9 0 44.50 10.20 3 -9 0 551.94 41.90 3 -9 0 465.25 39.70 3 -9 0 510.05 40.40 3 -9 0 527.45 40.70 -3 9 0 474.75 39.90 2 -9 0 25.80 4.60 2 -9 0 22.40 3.10 2 -9 0 27.90 12.80 2 -9 0 24.10 3.80 -2 9 0 22.60 3.30 -2 9 0 45.40 8.90 1 -9 0 134.99 12.50 1 -9 0 140.89 13.70 1 -9 0 137.49 12.40 1 -9 0 140.39 25.40 -1 9 0 156.48 15.60 -1 9 0 130.99 11.80 0 -9 0 1.70 8.80 0 -9 0 0.90 2.70 0 9 0 3.30 5.20 -1 -9 0 112.79 11.30 -1 -9 0 126.89 12.40 -1 -9 0 122.49 24.00 1 9 0 142.19 13.80 1 9 0 119.39 10.90 -2 -9 0 44.70 6.60 -2 -9 0 48.60 6.30 -2 -9 0 43.00 15.80 2 9 0 40.60 4.90 2 9 0 38.60 5.10 -3 -9 0 742.03 72.09 -3 -9 0 594.04 56.19 -3 -9 0 713.93 56.99 3 9 0 722.03 55.79 3 9 0 784.72 78.49 3 9 0 735.53 56.29 -5 -9 0 -0.30 2.50 -5 -9 0 9.30 11.50 -5 -9 0 -0.20 2.60 5 9 0 2.20 2.20 5 9 0 3.50 2.90 5 9 0 2.10 2.10 -6 -9 0 36.20 6.00 -6 -9 0 29.40 5.20 6 9 0 41.30 4.30 6 9 0 37.20 5.60 6 9 0 37.40 4.80 -7 -9 0 64.39 27.50 -7 -9 0 19.60 4.60 -7 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291.37 22.60 -4 -10 0 10.80 3.60 -4 -10 0 28.80 14.40 -4 -10 0 16.90 4.70 4 10 0 17.10 3.20 4 10 0 15.90 3.80 -5 -10 0 44.70 7.20 -5 -10 0 66.79 8.00 5 10 0 78.39 7.80 5 10 0 61.19 6.30 -6 -10 0 342.17 29.30 -6 -10 0 374.36 47.60 6 10 0 336.37 28.40 6 10 0 360.06 29.20 6 10 0 346.67 28.10 -7 -10 0 261.97 39.90 -7 -10 0 179.28 16.70 7 10 0 194.08 17.00 7 10 0 194.98 15.70 7 10 0 161.68 15.90 -8 -10 0 37.80 7.10 -8 -10 0 43.40 6.10 8 10 0 44.20 7.00 8 10 0 41.00 5.90 8 10 0 49.60 5.30 9 10 0 21.60 3.60 9 10 0 23.10 5.50 11 10 0 107.99 12.00 11 10 0 95.69 9.10 11 10 0 89.09 10.30 12 10 0 117.99 12.30 12 10 0 155.88 15.40 12 10 0 164.08 13.90 13 10 0 9.00 3.20 13 10 0 18.90 6.10 13 10 0 14.60 4.20 14 10 0 39.20 6.60 14 10 0 32.80 7.30 15 10 0 24.80 6.60 15 10 0 27.70 5.50 16 10 0 9.50 4.90 16 10 0 -1.00 6.30 -15 11 0 13.90 12.70 14 -11 0 26.20 4.80 -14 11 0 23.60 14.00 13 -11 0 14.60 4.40 -13 11 0 16.00 12.10 12 -11 0 153.18 16.20 -12 11 0 180.58 27.50 11 -11 0 26.60 4.70 11 -11 0 36.80 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3.30 10 11 0 6.00 5.40 11 11 0 4.40 2.60 11 11 0 9.50 5.30 11 11 0 7.60 3.80 12 11 0 97.19 10.00 12 11 0 117.79 11.40 12 11 0 121.99 13.40 13 11 0 9.60 5.40 13 11 0 7.00 4.00 14 11 0 3.80 3.80 14 11 0 0.50 4.90 15 11 0 38.50 6.00 15 11 0 34.30 7.50 15 -12 0 21.50 4.90 -15 12 0 18.30 13.10 14 -12 0 1.00 3.40 -14 12 0 26.00 13.20 13 -12 0 127.39 12.40 -13 12 0 171.28 26.10 12 -12 0 76.39 8.50 -12 12 0 46.90 25.40 11 -12 0 298.77 26.50 -11 12 0 335.87 38.10 10 -12 0 9.30 6.20 10 -12 0 30.10 5.20 10 -12 0 18.40 3.70 -10 12 0 24.00 14.70 9 -12 0 89.59 12.50 9 -12 0 83.19 8.80 9 -12 0 105.79 10.80 8 -12 0 311.27 26.80 8 -12 0 301.37 28.90 8 -12 0 313.87 25.60 -8 12 0 344.37 35.80 7 -12 0 4.20 2.50 7 -12 0 7.00 6.10 7 -12 0 5.20 4.70 -7 12 0 27.40 12.60 6 -12 0 109.39 11.20 6 -12 0 100.19 9.70 6 -12 0 91.39 12.90 6 -12 0 83.39 8.40 -6 12 0 56.69 25.60 5 -12 0 264.47 23.30 5 -12 0 247.88 21.10 5 -12 0 224.68 20.00 5 -12 0 220.18 19.20 4 -12 0 8.80 4.20 4 -12 0 12.10 6.40 4 -12 0 1.20 2.90 4 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37.00 5.00 -8 -12 0 165.38 15.60 -8 -12 0 238.68 51.29 8 12 0 151.78 14.20 8 12 0 168.18 16.40 9 12 0 174.28 15.50 9 12 0 193.38 18.10 10 12 0 21.30 3.70 10 12 0 30.90 6.70 10 12 0 15.70 4.30 11 12 0 207.28 18.40 11 12 0 237.28 20.70 11 12 0 189.98 17.40 12 12 0 14.70 8.10 12 12 0 8.70 3.20 13 12 0 88.49 10.60 13 12 0 117.59 13.30 14 12 0 25.20 6.90 -14 13 0 5.60 13.30 -13 13 0 13.30 12.20 -12 13 0 51.89 17.50 11 -13 0 -4.80 3.40 -10 13 0 13.50 14.00 9 -13 0 49.90 10.30 9 -13 0 42.60 5.90 -9 13 0 54.29 17.20 8 -13 0 275.47 26.80 -8 13 0 286.67 34.40 7 -13 0 32.70 8.60 -7 13 0 49.40 15.50 6 -13 0 11.10 5.20 6 -13 0 13.10 3.30 6 -13 0 5.40 6.10 -6 13 0 7.10 11.40 5 -13 0 9.30 6.90 -5 13 0 22.00 12.90 4 -13 0 -2.30 3.80 4 -13 0 -3.70 5.80 -4 13 0 -0.60 9.60 3 -13 0 118.29 11.20 -3 13 0 93.69 16.40 -3 13 0 91.59 9.70 2 -13 0 19.90 7.60 2 -13 0 29.40 5.70 -2 13 0 36.20 5.20 1 -13 0 43.90 9.60 1 -13 0 51.29 7.30 -1 13 0 43.70 6.50 -1 13 0 87.79 13.70 0 -13 0 48.10 9.40 0 -13 0 22.90 17.10 0 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15.40 8 14 0 194.88 18.40 -9 -14 0 7.20 4.40 9 14 0 7.80 3.10 9 14 0 11.60 5.70 10 14 0 2.10 5.60 11 14 0 14.90 6.70 12 14 0 3.60 5.50 13 14 0 0.20 5.10 -12 15 0 -7.90 10.60 -11 15 0 20.50 13.60 10 -15 0 9.90 7.30 -10 15 0 17.10 12.70 9 -15 0 -3.30 5.80 -9 15 0 -4.20 11.30 8 -15 0 19.40 8.30 -8 15 0 14.50 12.80 7 -15 0 2.90 6.70 -7 15 0 21.30 13.60 6 -15 0 83.29 13.20 -6 15 0 56.29 17.30 5 -15 0 520.55 48.50 5 -15 0 590.14 46.20 4 -15 0 -1.90 6.70 4 -15 0 1.30 4.30 -4 15 0 22.90 12.90 3 -15 0 97.89 15.20 3 -15 0 109.09 11.80 -3 15 0 124.39 18.70 2 -15 0 111.29 15.50 2 -15 0 105.99 11.60 -2 15 0 157.58 25.20 -2 15 0 106.09 11.00 -2 15 0 96.39 11.10 1 -15 0 29.00 7.00 1 -15 0 29.60 8.90 -1 15 0 28.80 5.60 -1 15 0 28.90 5.20 -1 15 0 8.20 11.80 0 -15 0 21.80 5.30 0 -15 0 18.20 7.60 0 15 0 12.90 4.50 0 15 0 21.00 5.20 -1 -15 0 124.59 15.40 -1 -15 0 108.19 11.80 1 15 0 107.89 11.60 1 15 0 128.59 12.60 -2 -15 0 301.17 27.30 -2 -15 0 357.76 30.60 2 15 0 341.17 28.30 2 15 0 309.97 27.10 -3 -15 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12 -3 158.18 14.80 13 12 -3 188.28 18.50 12 12 -3 -1.90 2.90 12 12 -3 -0.20 5.10 11 12 -3 80.29 11.80 11 12 -3 76.79 8.30 10 12 -3 9.00 5.80 10 12 -3 7.60 3.20 9 12 -3 6.80 3.10 9 12 -3 6.00 5.50 8 12 -3 14.30 5.30 8 12 -3 17.40 3.60 -8 -12 3 8.20 4.20 7 12 -3 492.25 41.50 7 12 -3 530.85 43.20 -7 -12 3 527.65 42.90 6 12 -3 139.39 13.90 -6 -12 3 146.59 13.90 -6 -12 3 96.19 27.10 5 12 -3 70.49 7.70 5 12 -3 80.79 10.00 -5 -12 3 37.30 21.00 -5 -12 3 79.99 9.50 4 12 -3 3.70 4.00 4 12 -3 4.30 3.00 -4 -12 3 3.00 4.20 -4 -12 3 1.00 12.50 3 12 -3 74.19 8.00 3 12 -3 75.29 8.90 -3 -12 3 67.89 9.70 2 12 -3 105.19 10.00 2 12 -3 104.89 10.60 -2 -12 3 96.19 11.90 -2 -12 3 79.29 22.70 1 12 -3 30.10 5.10 1 12 -3 36.70 5.80 -1 -12 3 45.30 8.30 -1 -12 3 29.30 5.60 0 12 -3 264.97 23.20 0 12 -3 297.57 23.10 0 -12 3 287.87 25.20 0 -12 3 250.77 22.40 -1 12 -3 331.07 35.60 -1 12 -3 365.36 32.60 -1 12 -3 430.56 33.10 1 -12 3 420.76 35.10 1 -12 3 441.96 32.70 -2 12 -3 51.19 6.40 2 -12 3 45.80 6.10 -3 12 -3 17.80 6.50 -3 12 -3 24.20 4.30 3 -12 3 32.00 7.40 -4 12 -3 -6.70 5.50 -4 12 -3 15.40 9.90 4 -12 3 2.70 5.10 -5 12 -3 7.90 10.30 5 -12 3 4.30 5.40 -6 12 -3 319.97 32.70 6 -12 3 288.17 27.80 -7 12 -3 186.18 32.40 -7 12 -3 258.97 28.10 -8 12 -3 108.19 21.30 8 -12 3 101.69 13.70 -9 12 -3 220.58 28.50 9 -12 3 191.08 20.50 -10 12 -3 6.10 11.90 -10 12 -3 48.00 15.80 10 -12 3 19.00 7.00 -11 12 -3 103.79 21.40 -12 12 -3 18.40 14.20 -12 12 -3 6.50 20.30 -13 12 -3 6.90 12.40 -14 12 -3 7.60 12.70 15 11 -3 -2.50 4.40 15 11 -3 -14.20 4.40 14 11 -3 14.20 6.10 14 11 -3 -0.40 5.30 14 11 -3 13.70 3.40 13 11 -3 9.50 5.60 13 11 -3 5.20 3.20 13 11 -3 -4.70 3.00 12 11 -3 27.50 7.10 12 11 -3 32.70 5.00 11 11 -3 128.99 12.10 11 11 -3 132.09 15.00 10 11 -3 39.40 5.50 10 11 -3 32.80 7.80 9 11 -3 28.80 4.70 9 11 -3 32.70 7.10 9 11 -3 38.00 5.10 8 11 -3 37.70 7.10 8 11 -3 46.30 5.70 8 11 -3 42.50 7.50 -8 -11 3 36.10 6.40 7 11 -3 45.10 5.90 7 11 -3 46.40 7.60 -7 -11 3 51.09 7.50 6 11 -3 44.80 7.10 6 11 -3 49.30 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8.40 3.60 12 7 -4 7.50 3.30 12 7 -4 4.90 3.80 12 7 -4 10.00 5.00 12 7 -4 6.80 3.50 11 7 -4 43.10 6.80 11 7 -4 39.10 7.30 11 7 -4 41.40 5.50 11 7 -4 43.80 5.80 10 7 -4 67.09 7.70 10 7 -4 82.49 11.90 10 7 -4 73.89 7.60 10 7 -4 71.99 9.70 -10 -7 4 89.69 21.90 -10 -7 4 98.89 16.90 9 7 -4 1.30 2.40 9 7 -4 1.60 3.70 9 7 -4 0.00 2.60 9 7 -4 3.70 2.10 -9 -7 4 -8.10 5.30 8 7 -4 162.68 13.90 8 7 -4 173.78 14.70 8 7 -4 153.38 15.00 -8 -7 4 165.18 19.40 7 7 -4 61.39 6.50 7 7 -4 62.69 6.00 7 7 -4 63.99 7.20 7 7 -4 60.29 5.50 -7 -7 4 57.49 16.20 -7 -7 4 56.09 6.00 -7 -7 4 44.20 7.90 6 7 -4 57.19 5.90 6 7 -4 61.59 5.50 6 7 -4 59.69 7.00 -6 -7 4 59.69 15.00 5 7 -4 28.90 2.80 5 7 -4 19.70 3.30 5 7 -4 18.80 4.00 -5 -7 4 18.90 7.40 4 7 -4 6.50 3.00 4 7 -4 -0.80 1.90 -4 -7 4 1.50 2.00 -4 -7 4 1.10 5.30 3 7 -4 19.20 3.90 3 7 -4 17.60 3.10 3 7 -4 -5.20 13.60 -3 -7 4 23.00 4.20 -3 -7 4 19.30 7.90 2 7 -4 27.60 25.50 2 7 -4 35.40 4.50 2 7 -4 35.70 4.90 -2 -7 4 37.10 5.40 -2 -7 4 42.20 10.20 1 7 -4 751.22 57.49 1 7 -4 677.53 57.69 -1 -7 4 765.02 58.39 0 7 -4 27.60 3.90 0 7 -4 24.70 12.30 0 7 -4 15.50 3.10 0 7 -4 24.30 3.40 0 7 -4 15.40 5.80 0 -7 4 30.40 5.00 -1 7 -4 1497.35 106.79 -1 7 -4 1169.58 116.29 1 -7 4 1398.56 107.49 -2 7 -4 3180.98 260.07 -2 7 -4 3753.12 258.67 -2 7 -4 3201.08 256.17 -2 7 -4 3101.89 267.07 2 -7 4 3218.58 256.77 -4 7 -4 82.89 12.50 -4 7 -4 73.99 18.80 4 -7 4 95.39 7.80 4 -7 4 86.19 9.60 -5 7 -4 430.96 34.10 5 -7 4 360.56 30.90 5 -7 4 342.27 29.00 5 -7 4 360.36 29.40 -6 7 -4 68.29 11.90 6 -7 4 37.80 6.30 6 -7 4 32.40 3.80 6 -7 4 39.30 4.90 -7 7 -4 554.34 49.99 7 -7 4 496.15 47.80 7 -7 4 606.84 45.20 7 -7 4 620.24 46.00 -8 7 -4 51.49 11.80 8 -7 4 42.10 5.70 8 -7 4 35.80 4.50 8 -7 4 40.80 7.30 -9 7 -4 148.09 18.20 9 -7 4 101.99 11.00 9 -7 4 97.09 11.60 9 -7 4 112.59 9.70 -10 7 -4 8.20 9.80 10 -7 4 6.40 3.50 10 -7 4 3.80 2.50 -11 7 -4 49.99 14.40 11 -7 4 42.70 7.00 11 -7 4 41.80 5.60 -12 7 -4 -4.50 9.60 -12 7 -4 13.80 15.90 12 -7 4 3.00 3.90 12 -7 4 2.80 2.90 -13 7 -4 64.69 21.00 -14 7 -4 23.30 15.20 -14 7 -4 22.20 12.60 14 -7 4 22.40 4.60 14 -7 4 18.00 5.40 -15 7 -4 1.80 10.00 -15 7 -4 -9.20 17.40 15 -7 4 8.40 3.40 -16 7 -4 2.40 11.20 16 -7 4 2.00 3.60 -17 7 -4 -4.10 12.40 17 -7 4 6.50 4.40 17 6 -4 2.20 3.40 17 6 -4 -8.80 3.20 16 6 -4 2.80 3.30 16 6 -4 5.40 6.50 16 6 -4 10.90 5.10 16 6 -4 3.00 3.60 15 6 -4 26.40 5.00 15 6 -4 14.00 5.50 15 6 -4 29.60 6.50 15 6 -4 33.20 5.30 14 6 -4 47.20 8.10 14 6 -4 59.29 9.00 14 6 -4 53.19 7.00 14 6 -4 54.59 7.10 13 6 -4 84.59 11.00 13 6 -4 81.59 9.50 13 6 -4 96.19 9.40 13 6 -4 103.69 11.70 12 6 -4 52.19 6.50 12 6 -4 45.80 7.10 12 6 -4 62.19 8.60 12 6 -4 53.79 6.80 -12 -6 4 32.30 16.60 11 6 -4 205.68 17.50 11 6 -4 190.08 18.80 11 6 -4 195.08 19.00 11 6 -4 209.28 17.70 -11 -6 4 265.87 32.50 9 6 -4 70.19 6.90 9 6 -4 62.69 7.50 9 6 -4 62.49 6.30 9 6 -4 65.19 8.10 8 6 -4 114.29 10.90 8 6 -4 106.29 10.40 8 6 -4 108.39 9.50 8 6 -4 106.59 9.70 -8 -6 4 110.19 25.30 7 6 -4 169.68 13.40 7 6 -4 153.78 13.70 7 6 -4 158.78 14.30 7 6 -4 150.28 13.00 -7 -6 4 151.48 30.00 6 6 -4 17.20 2.90 6 6 -4 16.40 3.20 6 6 -4 15.70 2.30 -6 -6 4 19.90 9.40 5 6 -4 610.24 46.70 5 6 -4 619.54 46.50 5 6 -4 605.74 47.20 5 6 -4 585.34 46.20 -5 -6 4 517.65 48.00 -5 -6 4 596.44 53.89 4 6 -4 46.90 5.50 4 6 -4 41.30 4.50 4 6 -4 44.90 4.80 -4 -6 4 47.50 11.50 -4 -6 4 38.30 4.90 3 6 -4 550.64 41.90 3 6 -4 523.85 42.30 -3 -6 4 521.85 42.30 -3 -6 4 524.75 46.90 2 6 -4 237.08 19.00 2 6 -4 228.58 19.30 -2 -6 4 217.38 19.50 -2 -6 4 258.57 24.20 1 6 -4 113.29 21.20 1 6 -4 157.58 12.80 1 6 -4 154.58 12.20 -1 -6 4 137.79 13.90 0 6 -4 180.48 15.20 0 6 -4 177.08 17.00 0 -6 4 186.48 15.80 -1 6 -4 711.63 65.79 1 -6 4 740.43 57.99 -2 6 -4 649.74 61.69 2 -6 4 692.03 53.29 2 -6 4 650.33 51.69 -3 6 -4 14.50 9.80 -3 6 -4 20.30 6.90 3 -6 4 8.20 3.60 3 -6 4 7.10 1.60 -4 6 -4 126.39 28.50 4 -6 4 152.58 12.30 -5 6 -4 706.53 71.89 -5 6 -4 880.61 63.49 5 -6 4 733.43 60.59 5 -6 4 727.93 59.09 5 -6 4 743.93 59.49 -6 6 -4 15.40 7.30 6 -6 4 6.30 2.40 6 -6 4 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0.50 3.30 12 5 -4 52.19 8.30 12 5 -4 50.39 8.00 12 5 -4 60.29 7.00 12 5 -4 51.39 6.50 9 5 -4 15.50 3.60 9 5 -4 11.90 2.50 9 5 -4 8.50 2.70 9 5 -4 11.50 3.80 8 5 -4 600.74 47.80 8 5 -4 624.14 48.90 8 5 -4 622.34 48.00 8 5 -4 611.14 48.70 -8 -5 4 558.74 63.59 7 5 -4 185.78 16.00 7 5 -4 182.58 15.20 -7 -5 4 196.58 28.80 6 5 -4 65.49 7.20 6 5 -4 60.99 6.10 6 5 -4 66.09 6.60 6 5 -4 63.49 5.80 -6 -5 4 75.59 16.90 5 5 -4 106.39 8.90 5 5 -4 105.69 9.50 5 5 -4 94.59 8.60 5 5 -4 99.19 8.20 -5 -5 4 76.69 16.10 4 5 -4 52.99 5.20 4 5 -4 53.39 5.20 4 5 -4 51.29 6.10 -4 -5 4 51.99 11.00 3 5 -4 80.69 6.90 3 5 -4 83.59 7.60 3 5 -4 79.39 6.60 -3 -5 4 63.49 8.50 -3 -5 4 79.29 11.20 2 5 -4 302.67 26.20 2 5 -4 314.37 26.80 -2 -5 4 366.06 29.80 1 5 -4 384.46 30.50 1 5 -4 389.56 30.90 1 5 -4 374.16 30.80 -1 -5 4 393.66 31.10 0 5 -4 268.47 28.50 0 -5 4 279.17 22.70 -1 5 -4 91.69 10.60 -2 5 -4 331.07 30.30 -2 5 -4 290.77 26.90 -3 5 -4 31.40 11.10 3 -5 4 29.80 4.90 3 -5 4 26.80 3.20 -4 5 -4 217.28 27.00 -4 5 -4 224.88 20.30 4 -5 4 194.78 16.70 4 -5 4 197.58 17.90 -5 5 -4 628.64 60.79 -5 5 -4 798.82 70.69 5 -5 4 767.42 57.89 5 -5 4 775.92 58.39 5 -5 4 733.53 59.29 6 -5 4 856.61 68.29 6 -5 4 851.01 67.59 6 -5 4 861.81 66.99 -7 5 -4 9.30 6.60 7 -5 4 1.20 2.90 7 -5 4 0.60 1.60 7 -5 4 4.10 2.40 -8 5 -4 87.39 13.80 8 -5 4 102.79 9.70 8 -5 4 80.19 9.90 8 -5 4 111.79 8.80 -9 5 -4 49.70 10.60 9 -5 4 34.90 4.30 9 -5 4 28.30 5.90 9 -5 4 27.70 5.00 -10 5 -4 28.70 9.80 10 -5 4 26.90 4.00 10 -5 4 14.70 4.00 -11 5 -4 11.80 9.10 11 -5 4 11.90 3.10 11 -5 4 11.60 4.50 -12 5 -4 408.16 41.00 -12 5 -4 457.45 58.69 -13 5 -4 39.50 16.70 -13 5 -4 72.39 15.40 13 -5 4 23.50 5.50 13 -5 4 31.10 5.10 -14 5 -4 116.39 19.90 14 -5 4 136.39 11.90 14 -5 4 104.19 13.40 -15 5 -4 23.20 11.20 15 -5 4 18.70 4.20 15 -5 4 20.70 6.10 -16 5 -4 37.20 13.10 16 -5 4 21.60 5.10 16 -5 4 26.30 5.80 -17 5 -4 24.80 13.80 17 -5 4 18.80 5.10 18 4 -4 11.40 4.90 18 4 -4 16.90 4.70 17 4 -4 6.80 3.90 17 4 -4 3.30 3.80 16 4 -4 23.20 8.10 16 4 -4 28.20 5.50 16 4 -4 43.20 6.10 15 4 -4 101.69 13.30 15 4 -4 132.89 11.90 15 4 -4 122.99 12.10 14 4 -4 87.89 10.40 14 4 -4 90.99 9.40 14 4 -4 79.89 13.50 14 4 -4 93.49 9.70 -14 -4 4 60.39 20.70 13 4 -4 71.89 10.10 13 4 -4 80.29 8.50 13 4 -4 87.89 9.00 13 4 -4 73.69 13.60 12 4 -4 5.80 4.10 12 4 -4 0.40 4.50 12 4 -4 2.70 3.80 10 4 -4 73.89 8.70 10 4 -4 75.99 7.50 10 4 -4 79.29 8.80 10 4 -4 79.19 7.80 9 4 -4 3.30 2.90 9 4 -4 1.70 1.90 9 4 -4 2.30 2.20 9 4 -4 3.00 2.60 -9 -4 4 31.90 22.20 8 4 -4 3.20 2.00 8 4 -4 1.40 1.70 8 4 -4 -0.20 2.10 -8 -4 4 20.70 15.80 7 4 -4 309.97 25.90 7 4 -4 310.97 25.80 7 4 -4 302.57 25.10 7 4 -4 303.47 25.20 -7 -4 4 384.66 43.30 6 4 -4 55.79 5.10 6 4 -4 47.10 5.40 6 4 -4 57.99 6.00 6 4 -4 54.59 6.30 5 4 -4 29.70 4.20 5 4 -4 35.10 4.80 5 4 -4 31.90 3.30 5 4 -4 31.00 3.90 -5 -4 4 37.90 11.30 4 4 -4 125.39 10.50 4 4 -4 119.09 10.90 4 4 -4 112.59 10.20 -4 -4 4 141.69 15.90 3 4 -4 308.07 24.00 3 4 -4 298.77 24.50 3 4 -4 314.47 24.00 -3 -4 4 285.77 26.50 2 4 -4 220.18 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10.60 15 -4 4 5.50 4.40 15 -4 4 11.40 3.80 -16 4 -4 -2.40 9.10 -16 4 -4 18.70 13.20 16 -4 4 6.00 3.90 16 -4 4 -7.90 4.20 -17 4 -4 1.30 11.70 17 -4 4 2.10 3.70 -18 4 -4 10.70 14.40 18 -4 4 8.60 4.90 18 3 -4 43.50 6.60 18 3 -4 60.19 7.90 17 3 -4 16.20 4.60 17 3 -4 16.70 4.60 15 3 -4 5.80 4.00 15 3 -4 10.60 5.20 15 3 -4 7.60 3.70 -15 -3 4 0.30 15.50 14 3 -4 89.49 10.00 14 3 -4 52.99 9.60 14 3 -4 84.29 8.90 14 3 -4 78.69 9.10 13 3 -4 54.59 7.10 13 3 -4 49.90 7.80 13 3 -4 52.99 6.80 13 3 -4 52.49 8.40 11 3 -4 225.08 20.60 11 3 -4 233.08 19.80 11 3 -4 241.28 19.80 11 3 -4 242.88 21.10 9 3 -4 69.39 6.70 9 3 -4 72.29 8.00 9 3 -4 65.19 6.90 8 3 -4 241.28 20.20 8 3 -4 248.58 21.10 8 3 -4 260.37 21.10 8 3 -4 242.78 20.70 -8 -3 4 252.47 47.30 7 3 -4 263.07 21.90 7 3 -4 261.67 21.10 7 3 -4 263.67 21.10 7 3 -4 258.07 21.80 6 3 -4 104.19 9.30 6 3 -4 119.69 10.50 6 3 -4 106.19 9.50 6 3 -4 108.59 10.30 -6 -3 4 125.59 25.40 5 3 -4 235.88 19.30 5 3 -4 219.48 18.80 5 3 -4 232.58 18.70 5 3 -4 251.77 19.50 4 3 -4 145.39 12.40 4 3 -4 148.29 12.70 4 3 -4 140.89 12.10 -4 -3 4 165.88 18.30 3 3 -4 118.99 9.90 3 3 -4 115.59 9.40 3 3 -4 115.09 9.30 -3 -3 4 96.59 11.00 2 3 -4 171.18 15.00 2 3 -4 163.68 13.70 1 3 -4 1787.42 131.59 1 3 -4 1601.44 133.89 0 3 -4 2354.36 189.28 0 3 -4 2556.34 189.88 0 3 -4 2310.17 186.48 -1 3 -4 23.60 2.10 -1 3 -4 13.60 5.30 2 -3 4 1397.16 108.69 -3 3 -4 236.78 21.70 -3 3 -4 253.87 26.30 4 -3 4 8.70 2.10 4 -3 4 14.50 3.40 5 -3 4 99.79 9.50 5 -3 4 110.19 10.00 -6 3 -4 84.09 11.10 6 -3 4 73.89 8.20 6 -3 4 79.89 8.60 6 -3 4 89.19 7.20 7 -3 4 61.19 6.80 7 -3 4 56.99 5.60 -8 3 -4 316.67 28.40 8 -3 4 271.27 22.80 8 -3 4 274.57 23.70 -9 3 -4 24.60 8.00 9 -3 4 16.00 3.90 9 -3 4 24.10 3.40 10 -3 4 192.48 16.40 10 -3 4 197.78 17.70 -11 3 -4 62.49 12.60 11 -3 4 47.90 7.20 11 -3 4 41.40 5.70 12 -3 4 104.29 12.80 12 -3 4 151.18 13.60 -13 3 -4 238.68 27.30 13 -3 4 248.78 23.20 13 -3 4 265.47 21.60 -14 3 -4 48.80 18.60 14 -3 4 36.90 8.20 14 -3 4 21.50 4.70 -15 3 -4 6.80 8.50 -15 3 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5 65.49 10.50 6 14 -5 6.10 3.40 6 14 -5 4.30 5.70 -6 -14 5 5.20 5.00 5 14 -5 9.60 5.70 5 14 -5 14.50 4.30 -5 -14 5 7.50 5.30 4 14 -5 267.17 22.90 4 14 -5 264.17 24.60 -4 -14 5 275.97 25.60 3 14 -5 72.29 10.40 3 14 -5 66.89 8.40 -3 -14 5 79.49 11.50 2 14 -5 35.00 6.90 2 14 -5 30.50 5.50 -2 -14 5 31.90 8.30 1 14 -5 45.40 8.00 1 14 -5 52.39 7.10 -1 -14 5 53.99 10.60 0 14 -5 298.67 25.20 0 -14 5 295.27 28.20 -1 14 -5 129.29 19.30 -2 14 -5 181.98 24.30 -2 14 -5 233.08 19.90 -2 14 -5 219.58 20.10 2 -14 5 258.97 23.40 -3 14 -5 220.88 17.80 -3 14 -5 148.39 22.90 3 -14 5 205.38 21.00 -4 14 -5 84.09 15.90 -4 14 -5 48.40 7.70 4 -14 5 78.69 12.20 -5 14 -5 34.10 13.30 5 -14 5 48.90 10.60 -6 14 -5 6.20 11.40 6 -14 5 10.40 7.60 -7 14 -5 -3.80 10.90 7 -14 5 4.80 7.00 -8 14 -5 4.00 10.90 8 -14 5 5.20 6.40 -9 14 -5 12.80 14.50 9 -14 5 8.60 7.30 -10 14 -5 52.39 16.90 10 -14 5 47.50 10.80 -11 14 -5 6.20 12.30 -12 14 -5 3.30 13.00 13 13 -5 1.70 2.80 13 13 -5 5.10 5.90 12 13 -5 5.80 6.30 12 13 -5 5.80 3.20 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117.89 12.70 -12 -6 5 63.39 23.90 11 6 -5 178.68 17.50 11 6 -5 191.88 18.10 11 6 -5 195.98 16.30 11 6 -5 197.98 19.10 9 6 -5 69.29 8.70 9 6 -5 70.39 7.20 9 6 -5 66.79 7.80 9 6 -5 68.69 6.70 8 6 -5 2.50 1.70 8 6 -5 0.90 2.30 8 6 -5 3.70 3.50 8 6 -5 4.70 2.40 -8 -6 5 6.00 7.90 7 6 -5 207.08 17.50 7 6 -5 196.68 16.00 7 6 -5 203.48 16.50 7 6 -5 201.68 16.80 -7 -6 5 182.88 24.00 -7 -6 5 188.68 16.50 6 6 -5 8.90 2.20 6 6 -5 4.50 2.10 6 6 -5 6.70 3.40 6 6 -5 6.20 1.50 -6 -6 5 5.60 2.20 -6 -6 5 -1.40 5.30 5 6 -5 120.49 10.00 5 6 -5 127.69 11.30 5 6 -5 121.09 10.30 5 6 -5 115.69 10.20 -5 -6 5 113.09 14.40 -5 -6 5 113.49 10.60 4 6 -5 293.97 23.50 4 6 -5 302.47 24.30 4 6 -5 284.27 23.30 -4 -6 5 295.77 24.00 -4 -6 5 280.87 26.40 3 6 -5 182.58 15.80 3 6 -5 172.98 14.70 3 6 -5 179.18 15.10 3 6 -5 186.38 25.90 -3 -6 5 198.58 18.40 2 6 -5 27.30 12.50 2 6 -5 32.90 4.30 2 6 -5 37.70 5.10 -2 -6 5 34.50 5.00 1 6 -5 70.19 16.40 1 6 -5 67.39 7.00 1 6 -5 75.79 7.30 1 6 -5 75.19 6.90 -1 -6 5 76.39 7.80 0 6 -5 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6.20 14 11 -6 8.50 6.10 14 11 -6 4.70 3.70 13 11 -6 1.00 5.70 13 11 -6 0.40 3.10 12 11 -6 7.80 9.60 12 11 -6 14.10 4.90 11 11 -6 4.10 5.50 11 11 -6 7.90 3.70 10 11 -6 3.50 5.50 10 11 -6 2.50 3.40 9 11 -6 31.40 7.30 9 11 -6 30.60 5.20 8 11 -6 22.10 6.50 8 11 -6 19.70 4.50 -8 -11 6 20.60 5.20 7 11 -6 1.00 4.70 7 11 -6 1.50 3.30 -7 -11 6 0.20 3.70 6 11 -6 3.90 3.40 6 11 -6 3.70 4.60 -6 -11 6 2.00 3.70 5 11 -6 -1.10 2.80 5 11 -6 1.70 4.30 -5 -11 6 -1.20 3.20 4 11 -6 55.89 8.20 4 11 -6 47.40 6.40 -4 -11 6 47.60 8.10 3 11 -6 25.00 5.40 3 11 -6 22.00 4.30 -3 -11 6 19.50 5.70 2 11 -6 17.70 4.00 2 11 -6 21.20 5.20 -2 -11 6 20.30 5.80 0 11 -6 198.78 17.60 0 11 -6 191.78 18.20 0 11 -6 244.68 21.80 0 -11 6 194.68 19.60 -1 11 -6 103.89 10.70 -1 11 -6 85.49 14.20 -1 11 -6 97.49 9.90 1 -11 6 114.69 12.20 -2 11 -6 51.39 10.80 -2 11 -6 46.80 6.20 -2 11 -6 43.20 6.30 2 -11 6 34.10 7.80 -3 11 -6 43.90 10.60 -3 11 -6 50.09 6.20 3 -11 6 47.10 9.10 -4 11 -6 202.58 24.90 4 -11 6 251.97 22.60 -5 11 -6 26.80 10.60 5 -11 6 28.50 7.50 -6 11 -6 258.97 33.90 -7 11 -6 97.79 19.20 7 -11 6 103.59 13.30 -8 11 -6 2.20 9.40 -8 11 -6 -1.00 10.60 8 -11 6 2.30 5.10 -9 11 -6 0.70 11.90 -9 11 -6 -8.80 9.90 9 -11 6 2.30 5.70 -10 11 -6 150.18 25.80 -11 11 -6 2.50 11.60 -11 11 -6 -10.80 11.50 11 -11 6 -23.40 10.10 -12 11 -6 24.50 17.60 -12 11 -6 30.30 15.70 -13 11 -6 4.10 11.10 -14 11 -6 10.60 12.30 15 10 -6 21.50 6.60 15 10 -6 17.10 4.20 14 10 -6 3.10 3.30 14 10 -6 6.70 5.40 13 10 -6 20.90 4.60 13 10 -6 7.90 5.70 12 10 -6 2.80 3.20 12 10 -6 3.00 5.70 11 10 -6 -4.20 2.90 11 10 -6 -1.50 5.10 10 10 -6 14.20 6.00 10 10 -6 15.20 4.00 9 10 -6 98.69 12.00 9 10 -6 83.79 9.20 8 10 -6 306.67 27.20 8 10 -6 308.57 25.30 -8 -10 6 301.37 26.20 7 10 -6 21.10 4.20 -7 -10 6 23.70 5.50 6 10 -6 15.50 3.50 6 10 -6 14.60 5.10 -6 -10 6 13.30 4.30 5 10 -6 46.10 5.90 5 10 -6 42.90 7.10 -5 -10 6 45.70 7.00 4 10 -6 31.10 5.00 4 10 -6 37.90 6.60 -4 -10 6 48.60 7.50 2 10 -6 117.99 10.90 2 10 -6 121.39 12.00 -2 -10 6 118.29 12.60 1 10 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346.87 29.90 3 5 -9 275.57 21.80 3 5 -9 272.87 22.00 3 5 -9 289.37 25.50 -3 -5 9 247.78 23.20 2 5 -9 85.39 11.90 2 5 -9 81.39 7.50 2 5 -9 75.89 9.10 2 5 -9 84.09 7.00 -2 -5 9 79.89 9.10 1 5 -9 28.90 2.70 1 5 -9 36.60 5.80 1 5 -9 25.40 2.80 1 5 -9 26.30 8.30 1 5 -9 30.60 3.80 1 5 -9 22.10 6.60 -1 -5 9 35.90 6.00 0 5 -9 135.59 14.90 0 5 -9 126.29 17.50 0 5 -9 130.29 16.30 0 5 -9 126.49 10.20 0 5 -9 124.79 10.80 0 5 -9 124.29 10.10 0 5 -9 123.09 12.20 0 -5 9 126.89 12.60 -1 5 -9 222.88 27.60 -1 5 -9 229.38 24.20 -1 5 -9 213.98 21.80 -1 5 -9 308.07 28.80 -1 5 -9 283.27 20.80 1 -5 9 274.57 22.50 -2 5 -9 4.30 6.60 -2 5 -9 -3.80 5.80 -2 5 -9 5.20 1.80 -2 5 -9 0.10 2.70 -2 5 -9 3.60 5.90 2 -5 9 6.80 3.80 -3 5 -9 452.25 46.60 -3 5 -9 496.25 42.00 -4 5 -9 1115.69 79.79 -4 5 -9 900.31 74.69 -4 5 -9 919.01 84.79 4 -5 9 920.21 76.69 4 -5 9 943.91 74.69 -5 5 -9 10.80 8.20 -5 5 -9 24.30 9.40 5 -5 9 21.70 3.10 5 -5 9 31.40 6.30 -6 5 -9 4.30 7.40 -6 5 -9 -2.60 7.30 6 -5 9 -3.50 1.60 6 -5 9 0.10 3.70 -7 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44.50 6.20 -7 13 -10 25.70 14.40 7 -13 10 40.10 10.00 -8 13 -10 18.90 16.50 -8 13 -10 19.20 5.10 8 -13 10 18.60 8.50 -9 13 -10 19.50 4.50 -9 13 -10 30.10 13.30 9 -13 10 9.80 7.20 -10 13 -10 1.30 3.30 -10 13 -10 -1.80 11.30 10 -13 10 -13.20 6.40 -11 13 -10 8.70 4.00 -11 13 -10 -3.20 11.10 -12 13 -10 19.00 4.80 -12 13 -10 29.60 15.10 13 12 -10 -9.60 6.50 13 12 -10 10.10 3.80 12 12 -10 -4.70 5.90 12 12 -10 10.60 4.20 11 12 -10 10.70 6.50 11 12 -10 18.60 4.70 10 12 -10 6.70 6.70 10 12 -10 3.80 3.90 9 12 -10 5.30 5.80 9 12 -10 5.10 3.80 8 12 -10 8.20 3.80 8 12 -10 8.20 6.00 -8 -12 10 4.70 5.10 7 12 -10 189.48 20.60 7 12 -10 229.88 18.40 -7 -12 10 196.08 20.30 6 12 -10 3.80 3.60 6 12 -10 3.40 5.50 -6 -12 10 2.40 4.70 5 12 -10 20.70 4.80 5 12 -10 13.60 6.30 -5 -12 10 19.70 6.70 4 12 -10 9.50 4.00 4 12 -10 8.10 5.90 -4 -12 10 9.00 6.00 3 12 -10 140.99 16.40 3 12 -10 165.98 14.60 -3 -12 10 163.98 17.50 2 12 -10 1.90 4.90 2 12 -10 4.10 3.30 -2 -12 10 3.10 6.00 1 12 -10 358.96 28.40 1 12 -10 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8 -10 16.30 4.20 8 8 -10 10.50 5.70 -8 -8 10 15.60 5.30 7 8 -10 80.09 8.90 7 8 -10 69.29 11.00 -7 -8 10 83.49 10.40 6 8 -10 3.30 3.00 6 8 -10 1.40 4.20 -6 -8 10 2.20 3.90 5 8 -10 60.49 9.00 5 8 -10 63.19 6.90 -5 -8 10 66.09 8.90 4 8 -10 40.10 7.20 4 8 -10 36.80 5.20 -4 -8 10 47.40 7.40 3 8 -10 140.89 14.00 3 8 -10 132.59 11.90 -3 -8 10 127.79 13.70 2 8 -10 36.20 4.90 2 8 -10 31.80 6.60 -2 -8 10 34.80 7.10 1 8 -10 20.60 5.10 1 8 -10 11.80 3.60 1 8 -10 19.90 3.50 1 8 -10 28.10 7.30 -1 -8 10 18.50 5.30 0 8 -10 101.99 8.70 0 8 -10 82.69 13.00 0 8 -10 105.09 10.50 0 8 -10 69.19 12.10 0 -8 10 91.79 10.90 -1 8 -10 0.70 2.30 -1 8 -10 12.30 12.70 -1 8 -10 4.20 7.50 1 -8 10 -2.20 3.80 -2 8 -10 7.50 13.30 -2 8 -10 21.40 7.30 -2 8 -10 21.50 13.30 -2 8 -10 6.70 4.40 -2 8 -10 13.60 3.00 2 -8 10 14.00 5.30 -3 8 -10 13.30 6.90 -3 8 -10 19.90 8.90 -3 8 -10 15.30 3.10 3 -8 10 11.20 5.30 -4 8 -10 93.09 8.80 -4 8 -10 91.99 16.30 4 -8 10 88.79 11.70 -5 8 -10 118.69 11.00 -5 8 -10 117.39 23.40 -5 8 -10 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32.70 4.70 -4 9 -12 17.90 10.00 -4 9 -12 39.70 12.50 4 -9 12 35.40 8.30 -5 9 -12 114.89 11.10 -5 9 -12 138.79 25.00 5 -9 12 117.19 15.20 -6 9 -12 36.50 5.50 -6 9 -12 6.70 12.00 6 -9 12 46.20 10.30 -7 9 -12 178.28 14.90 -7 9 -12 151.38 24.20 7 -9 12 166.88 19.10 -8 9 -12 1.40 2.60 -8 9 -12 1.10 10.80 -8 9 -12 4.10 12.00 8 -9 12 2.30 6.50 -9 9 -12 2.70 2.60 -9 9 -12 23.40 14.10 9 -9 12 4.30 6.70 -10 9 -12 11.80 13.00 -11 9 -12 32.20 15.40 -11 9 -12 0.40 14.20 -12 9 -12 4.70 11.60 -13 9 -12 37.80 15.20 -14 9 -12 16.10 13.50 15 8 -12 237.58 30.40 14 8 -12 7.00 4.20 13 8 -12 14.40 4.60 11 8 -12 46.10 6.90 10 8 -12 15.50 4.50 10 8 -12 8.50 7.30 -10 -8 12 5.80 5.50 9 8 -12 14.00 7.90 9 8 -12 38.10 5.90 -9 -8 12 25.60 6.90 8 8 -12 134.79 11.40 8 8 -12 85.29 14.00 -8 -8 12 104.89 13.30 7 8 -12 62.79 7.40 7 8 -12 48.10 9.60 -7 -8 12 59.99 10.40 6 8 -12 81.69 12.50 6 8 -12 116.89 10.20 -6 -8 12 92.49 12.20 5 8 -12 3.00 5.30 -5 -8 12 6.80 5.20 4 8 -12 41.60 8.40 4 8 -12 56.09 6.60 -4 -8 12 55.89 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47.20 -4 3 -14 442.46 40.10 -4 3 -14 359.26 62.09 4 -3 14 437.86 36.70 -5 3 -14 156.88 29.70 -5 3 -14 156.38 21.70 5 -3 14 146.89 16.70 -6 3 -14 459.95 56.79 -6 3 -14 512.95 54.99 6 -3 14 543.75 44.20 -8 3 -14 22.50 14.00 -8 3 -14 41.30 15.00 8 -3 14 20.40 4.20 8 -3 14 8.40 3.50 8 -3 14 12.10 6.40 -9 3 -14 213.08 40.30 -9 3 -14 237.58 30.10 -10 3 -14 17.00 16.40 -10 3 -14 38.30 14.90 10 -3 14 32.30 5.70 -11 3 -14 24.60 14.30 -11 3 -14 24.60 17.20 11 -3 14 21.60 4.60 -12 3 -14 31.50 16.20 -12 3 -14 10.50 15.20 12 -3 14 13.50 4.50 -13 3 -14 -2.70 13.50 -13 3 -14 25.60 13.70 13 -3 14 16.00 4.40 -14 3 -14 -5.40 10.80 14 -3 14 4.30 4.00 -15 3 -14 3.50 13.30 15 -3 14 6.90 5.20 15 2 -14 1.00 4.80 15 2 -14 -1.50 3.00 14 2 -14 9.60 3.80 14 2 -14 10.60 6.00 13 2 -14 6.10 5.50 13 2 -14 5.10 3.80 13 2 -14 -2.60 4.30 -13 -2 14 3.60 5.40 12 2 -14 3.40 3.30 12 2 -14 6.50 4.50 12 2 -14 5.60 5.10 -12 -2 14 3.90 6.20 11 2 -14 22.20 5.50 11 2 -14 23.30 4.60 10 2 -14 188.48 18.70 10 2 -14 190.78 17.80 10 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10.30 -4 1 -24 62.49 13.00 4 -1 24 15.20 7.70 -5 1 -24 19.50 10.00 6 -1 24 -4.90 3.10 -5 0 24 7.50 8.40 -4 0 24 3.50 7.20 3 0 -24 -11.90 5.70 -3 0 24 4.00 6.70 2 0 -24 -9.50 3.80 -2 0 24 2.20 5.70 1 0 -24 -4.80 3.80 -1 0 24 -3.00 6.40 0 0 -24 16.10 9.30 0 0 24 -2.20 6.00 -1 0 -24 7.40 8.70 1 0 24 -1.60 5.80 -2 0 -24 11.00 9.10 2 0 24 2.20 6.50 -3 0 -24 4.10 9.30 3 0 24 11.40 7.00 -4 0 -24 48.60 12.60 4 0 24 24.10 9.00 -5 0 -24 16.80 10.70 5 0 24 6.20 4.00 6 0 24 -1.20 3.60 6 -1 -24 5.60 3.80 -6 1 24 7.60 7.80 5 -1 -24 -8.50 4.40 4 -1 -24 4.40 4.10 3 -1 -24 20.20 5.10 -3 1 24 32.20 10.20 2 -1 -24 -6.40 3.80 -2 1 24 1.00 6.10 1 -1 -24 3.90 13.30 1 -1 -24 0.00 4.10 -1 1 24 2.50 6.40 0 -1 -24 -5.90 8.00 0 1 24 2.20 6.50 -1 -1 -24 8.50 8.80 1 1 24 9.10 7.40 -2 -1 -24 34.90 11.00 2 1 24 40.60 10.40 -3 -1 -24 17.50 10.30 -4 -1 -24 84.39 15.90 -5 -1 -24 0.30 8.50 5 1 24 2.40 3.60 -6 -1 -24 -15.30 7.90 6 1 24 9.30 5.60 6 -2 -24 -5.80 3.40 -6 2 24 0.70 8.20 5 -2 -24 5.70 3.80 -5 2 24 -3.50 7.10 4 -2 -24 -2.20 3.60 -4 2 24 3.30 8.00 3 -2 -24 6.20 4.10 2 -2 -24 21.60 5.00 1 -2 -24 0.30 8.90 1 -2 -24 -2.50 3.70 0 -2 -24 7.30 8.60 -1 -2 -24 20.50 10.00 -2 -2 -24 2.30 8.60 -3 -2 -24 -4.50 8.20 3 2 24 5.90 6.80 -4 -2 -24 -17.90 10.20 -4 -2 -24 10.00 8.70 4 2 24 16.50 4.80 4 2 24 20.30 10.30 -5 -2 -24 6.50 9.50 5 2 24 3.20 3.80 6 -3 -24 3.80 4.40 5 -3 -24 16.20 5.00 -5 3 24 4.90 8.00 4 -3 -24 22.00 5.10 -4 3 24 7.40 8.10 3 -3 -24 40.80 6.90 -3 3 24 33.70 10.70 2 -3 -24 13.60 4.70 -2 3 24 10.80 7.60 1 -3 -24 0.90 7.80 -1 3 24 7.70 7.10 0 -3 -24 -0.70 7.60 0 3 24 21.90 8.90 -1 -3 -24 63.59 11.30 -1 -3 -24 61.29 12.50 1 3 24 60.39 12.60 -2 -3 -24 11.80 8.80 -2 -3 -24 -17.80 6.50 2 3 24 -6.70 6.50 -3 -3 -24 4.80 8.80 3 3 24 -1.60 7.30 -4 -3 -24 -5.90 7.80 4 3 24 -4.10 13.70 4 3 24 3.50 4.20 -5 -3 -24 -13.20 6.90 -5 -3 -24 3.00 8.70 5 3 24 1.40 3.90 5 -4 -24 11.50 4.70 -5 4 24 12.00 8.60 4 -4 -24 26.00 5.80 -4 4 24 18.50 9.70 3 -4 -24 9.10 4.50 -3 4 24 10.50 8.30 2 -4 -24 -0.90 4.10 -2 4 24 -2.30 8.00 1 -4 -24 0.40 8.50 -1 4 24 -9.50 6.70 0 -4 -24 24.20 9.40 0 -4 -24 7.60 7.90 0 4 24 26.40 9.70 -1 -4 -24 8.90 8.50 -1 -4 -24 -11.10 6.40 1 4 24 7.70 7.20 -2 -4 -24 26.80 9.60 -2 -4 -24 7.70 7.50 2 4 24 36.60 9.40 -3 -4 -24 6.40 8.90 -3 -4 -24 -2.40 6.60 3 4 24 1.00 9.30 3 4 24 7.30 4.50 -4 -4 -24 5.80 8.90 4 4 24 8.70 4.00 4 -5 -24 7.10 5.00 -4 5 24 5.10 7.90 3 -5 -24 3.70 4.50 -3 5 24 5.50 8.40 2 -5 -24 -4.20 9.00 2 -5 -24 -14.40 9.60 2 -5 -24 22.10 5.20 -2 5 24 18.40 8.40 1 -5 -24 11.70 9.90 1 -5 -24 15.50 9.20 -1 5 24 9.30 7.60 0 -5 -24 1.10 8.20 0 5 24 6.90 8.00 -1 -5 -24 60.59 12.70 -1 -5 -24 67.89 10.40 1 5 24 63.39 8.60 1 5 24 40.10 10.70 -2 -5 -24 4.70 8.10 -2 -5 -24 -7.60 6.50 2 5 24 22.40 11.50 2 5 24 9.50 4.80 -3 -5 -24 6.70 9.50 -3 -5 -24 6.10 13.40 3 5 24 10.70 5.00 -4 -5 -24 -9.70 6.10 4 5 24 1.70 3.60 3 -6 -24 12.40 5.10 -3 6 24 3.00 7.70 2 -6 -24 20.90 9.90 2 -6 -24 33.80 6.60 2 -6 -24 18.40 7.50 -2 6 24 32.70 9.70 1 -6 -24 -11.20 8.00 -1 6 24 -5.80 6.10 0 -6 -24 20.70 13.50 0 6 24 12.00 5.00 0 6 24 14.00 10.50 -1 -6 -24 1.30 8.50 -1 -6 -24 -0.80 7.20 1 6 24 5.00 7.60 1 6 24 7.10 4.80 -2 -6 -24 5.40 8.70 -2 -6 -24 -7.40 7.70 2 6 24 -5.60 9.20 2 6 24 6.20 4.20 -1 -4 25 9.30 7.50 0 -4 25 -2.20 5.50 -3 -3 25 4.50 6.40 -2 -3 25 14.80 8.30 -1 -3 25 5.40 6.90 0 -3 25 3.10 7.10 1 -3 25 2.30 6.00 2 -3 25 -1.10 6.70 -3 -2 25 -2.80 5.80 -2 -2 25 12.20 8.20 -1 -2 25 5.30 6.80 0 -2 25 7.10 7.00 1 -2 25 3.80 6.20 -2 2 -25 21.90 9.70 2 -2 25 1.80 6.60 3 -2 25 8.90 7.60 -4 -1 25 3.90 7.40 -3 -1 25 7.50 6.90 -2 -1 25 40.60 10.70 -1 -1 25 2.20 5.90 0 -1 25 2.70 6.60 -1 1 -25 13.40 14.00 1 -1 25 0.40 6.20 -2 1 -25 2.40 8.00 2 -1 25 0.00 6.10 3 -1 25 5.30 11.40 -4 0 25 28.00 9.10 -3 0 25 3.40 7.10 -2 0 25 -4.20 5.90 -1 0 25 3.00 7.10 0 0 25 34.10 9.90 -1 0 -25 10.50 8.50 1 0 25 -4.90 5.30 -2 0 -25 -0.10 9.80 2 0 25 8.50 6.50 -3 0 -25 -0.60 10.60 3 -1 -25 0.80 5.50 2 -1 -25 15.90 5.30 0 -1 -25 -18.90 11.70 -1 -1 -25 15.30 11.50 -2 -1 -25 3.90 13.30 4 -2 -25 -4.40 3.70 3 -2 -25 -1.80 3.70 -3 2 25 0.90 6.90 2 -2 -25 27.40 5.80 -2 2 25 28.00 9.10 1 -2 -25 -8.90 5.20 -1 2 25 5.30 7.30 0 -2 -25 49.10 9.50 0 -2 -25 34.40 10.50 0 2 25 42.90 10.90 -1 -2 -25 -0.30 9.50 1 2 25 5.70 6.60 -2 -2 -25 15.70 13.70 2 2 25 18.90 12.90 3 -3 -25 -2.30 3.70 2 -3 -25 2.30 5.30 -2 3 25 3.60 6.80 1 -3 -25 -0.90 4.50 -1 3 25 -11.00 6.60 0 -3 -25 -3.80 8.40 0 3 25 1.70 6.60 -1 -3 -25 5.80 7.80 1 3 25 9.70 8.00 1 -4 -25 -2.10 5.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27381 _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 F3 F 0.04880(13) 0.47666(13) 0.64462(12) 0.0585(6) Uani 1 1 d . . . . . F2 F 0.10540(15) 0.43975(12) 0.55320(11) 0.0573(6) Uani 1 1 d . . . . . F1 F 0.53645(14) 0.02416(14) 0.63166(15) 0.0716(8) Uani 1 1 d . . . . . F F 0.60276(17) 0.06025(13) 0.54473(13) 0.0689(7) Uani 1 1 d . . . . . N005 N 0.68719(17) 0.03566(15) 0.63648(13) 0.0347(6) Uani 1 1 d . . . . . N006 N 0.19954(17) 0.46728(15) 0.64046(13) 0.0345(6) Uani 1 1 d . . . . . N007 N 0.12446(17) 0.57417(16) 0.58655(13) 0.0351(6) Uani 1 1 d . . . . . N008 N 0.61825(18) -0.07317(16) 0.57942(14) 0.0375(7) Uani 1 1 d . . . . . C009 C 0.2561(2) 0.52074(18) 0.67028(16) 0.0326(7) Uani 1 1 d . . . . . C00A C 0.7457(2) -0.01540(18) 0.66667(16) 0.0324(7) Uani 1 1 d . . . . . C00B C 0.6823(2) -0.12076(19) 0.60404(16) 0.0355(8) Uani 1 1 d . . . . . C00C C 0.8087(2) -0.15334(19) 0.66712(16) 0.0344(7) Uani 1 1 d . . . . . C00D C 0.9784(2) 0.0537(2) 0.87724(17) 0.0413(8) Uani 1 1 d . . . . . H00D H 0.924474 0.042069 0.893679 0.050 Uiso 1 1 calc R U . . . C00E C 0.2236(2) 0.39455(19) 0.65146(17) 0.0371(8) Uani 1 1 d . . . . . H00E H 0.196300 0.348986 0.634777 0.044 Uiso 1 1 calc R U . . . C00F C 0.7442(2) -0.09352(19) 0.64814(16) 0.0335(7) Uani 1 1 d . . . . . C00G C 0.7884(2) -0.2126(2) 0.70910(17) 0.0389(8) Uani 1 1 d . . . . . C00H C 0.0744(2) 0.6152(2) 0.54639(16) 0.0368(8) Uani 1 1 d . . . . . H00H H 0.026628 0.594551 0.524058 0.044 Uiso 1 1 calc R U . . . C00J C 0.3163(2) 0.47303(19) 0.70662(16) 0.0326(7) Uani 1 1 d . . . . . C00K C 0.3929(2) 0.6638(2) 0.63959(16) 0.0372(8) Uani 1 1 d . . . . . C00L C 0.8908(2) -0.0537(2) 0.77843(16) 0.0362(8) Uani 1 1 d . . . . . C00M C 0.1753(2) 0.69767(19) 0.58250(16) 0.0360(8) Uani 1 1 d . . . . . H00M H 0.209475 0.743063 0.589645 0.043 Uiso 1 1 calc R U . . . C00N C 0.2944(2) 0.7203(2) 0.71227(17) 0.0391(8) Uani 1 1 d . . . . . C00O C 0.2520(2) 0.59879(19) 0.65253(16) 0.0323(7) Uani 1 1 d . . . . . C00P C 0.1873(2) 0.62373(19) 0.60977(17) 0.0355(8) Uani 1 1 d . . . . . C00Q C 0.8664(2) 0.0231(2) 0.74961(16) 0.0346(8) Uani 1 1 d . . . . . C00S C 0.4005(2) 0.56618(19) 0.78059(16) 0.0370(8) Uani 1 1 d . . . . . C00T C 0.3158(2) 0.66063(19) 0.67033(16) 0.0344(7) Uani 1 1 d . . . . . C00U C 0.1039(2) 0.69266(19) 0.54280(16) 0.0348(8) Uani 1 1 d . . . . . C00V C 0.8019(2) 0.0350(2) 0.70476(16) 0.0343(8) Uani 1 1 d . . . . . C00W C 0.2957(2) 0.39383(19) 0.69162(16) 0.0344(8) Uani 1 1 d . . . . . C00X C 0.6721(2) -0.1951(2) 0.57584(17) 0.0373(8) Uani 1 1 d . . . . . H00X H 0.707093 -0.239574 0.583341 0.045 Uiso 1 1 calc R U . . . C00Y C 0.7786(2) 0.11352(19) 0.68970(16) 0.0343(8) Uani 1 1 d . . . . . C00Z C 0.5709(2) -0.1160(2) 0.53876(17) 0.0393(8) Uani 1 1 d . . . . . H00Z H 0.523059 -0.096731 0.515903 0.047 Uiso 1 1 calc R U . . . C010 C 0.6020(2) -0.1925(2) 0.53493(17) 0.0382(8) Uani 1 1 d . . . . . C011 C 0.5667(2) -0.25502(19) 0.49464(17) 0.0388(8) Uani 1 1 d . . . . . C012 C 0.4279(2) 0.7860(2) 0.69302(18) 0.0433(9) Uani 1 1 d . . . . . C013 C 0.5028(2) 0.4377(2) 0.81606(16) 0.0375(8) Uani 1 1 d . . . . . C015 C 0.9236(2) -0.2753(2) 0.69111(18) 0.0408(8) Uani 1 1 d . . . . . C016 C 0.7070(2) 0.10927(19) 0.64939(16) 0.0359(8) Uani 1 1 d . . . . . H016 H 0.676970 0.153601 0.633654 0.043 Uiso 1 1 calc R U . . . C017 C 0.8861(2) -0.1554(2) 0.63635(17) 0.0385(8) Uani 1 1 d . . . . . C018 C 0.3833(2) 0.48913(19) 0.74948(16) 0.0346(8) Uani 1 1 d . . . . . C019 C 0.3513(2) 0.7811(2) 0.72280(19) 0.0436(9) Uani 1 1 d . . . . . H019 H 0.337272 0.821178 0.751660 0.052 Uiso 1 1 calc R U . . . C01A C 0.8865(2) 0.1687(2) 0.75576(16) 0.0358(8) Uani 1 1 d . . . . . C01B C 0.4311(2) 0.42406(19) 0.77078(16) 0.0343(8) Uani 1 1 d . . . . . C01C C 0.0686(2) 0.75439(19) 0.50218(17) 0.0376(8) Uani 1 1 d . . . . . C01D C 0.4472(2) 0.7268(2) 0.65124(18) 0.0429(9) Uani 1 1 d . . . . . H01D H 0.499220 0.729464 0.629957 0.052 Uiso 1 1 calc R U . . . C01E C 0.3431(2) 0.32911(19) 0.71367(16) 0.0349(8) Uani 1 1 d . . . . . C01F C 0.8399(2) -0.0861(2) 0.82345(18) 0.0432(9) Uani 1 1 d . . . . . H01H H 0.784176 -0.066401 0.828577 0.052 Uiso 1 1 calc R U . . . C01G C 0.9418(2) -0.2164(2) 0.64904(17) 0.0412(8) Uani 1 1 d . . . . . H01I H 0.994146 -0.217900 0.628175 0.049 Uiso 1 1 calc R U . . . C01H C 0.9837(2) 0.0810(2) 0.81733(16) 0.0364(8) Uani 1 1 d . . . . . C01I C 0.9698(2) -0.0872(2) 0.77068(17) 0.0413(8) Uani 1 1 d . . . . . H01J H 1.004880 -0.068028 0.738749 0.050 Uiso 1 1 calc R U . . . C01J C 0.9090(2) 0.0909(2) 0.77402(16) 0.0360(8) Uani 1 1 d . . . . . C01K C 0.8201(2) 0.18079(19) 0.71306(16) 0.0337(7) Uani 1 1 d . . . . . C01L C 0.8469(2) -0.2720(2) 0.72060(18) 0.0425(9) Uani 1 1 d . . . . . H01L H 0.833725 -0.311831 0.749798 0.051 Uiso 1 1 calc R U . . . C01M C 0.4122(2) 0.34570(19) 0.75266(16) 0.0354(8) Uani 1 1 d . . . . . C01N C 0.4623(2) 0.27950(19) 0.78059(17) 0.0363(8) Uani 1 1 d . . . . . C01P C 0.9820(3) 0.3191(2) 0.86732(18) 0.0471(9) Uani 1 1 d . . . . . H01P H 0.980048 0.330898 0.910489 0.057 Uiso 1 1 calc R U . . . C01Q C 0.5526(2) 0.1514(2) 0.83276(17) 0.0404(8) Uani 1 1 d . . . . . C01R C 0.9359(2) 0.23700(19) 0.78146(16) 0.0373(8) Uani 1 1 d . . . . . C01S C 0.2117(2) 0.7190(2) 0.7455(2) 0.0518(10) Uani 1 1 d . . . . . H01A H 0.168938 0.748043 0.721125 0.078 Uiso 1 1 calc R U . . . H01B H 0.219272 0.743642 0.786548 0.078 Uiso 1 1 calc R U . . . H01C H 0.192901 0.664410 0.750546 0.078 Uiso 1 1 calc R U . . . C01T C 1.0312(2) 0.3660(2) 0.82939(18) 0.0443(9) Uani 1 1 d . . . . . C01U C 0.9503(3) -0.1773(2) 0.85526(19) 0.0496(10) Uani 1 1 d . . . . . C01V C 0.7564(3) 0.4932(2) 0.60998(19) 0.0462(9) Uani 1 1 d . . . . . C01W C 0.9358(2) 0.2555(2) 0.84412(17) 0.0439(9) Uani 1 1 d . . . . . H01W H 0.903601 0.224328 0.871621 0.053 Uiso 1 1 calc R U . . . C01X C 0.4186(3) 0.6003(2) 0.5943(2) 0.0513(10) Uani 1 1 d . . . . . H01E H 0.433336 0.552374 0.617239 0.077 Uiso 1 1 calc R U . . . H01F H 0.467800 0.618290 0.571114 0.077 Uiso 1 1 calc R U . . . H01G H 0.371356 0.589276 0.565108 0.077 Uiso 1 1 calc R U . . . C01Y C 0.7051(2) -0.2133(2) 0.7426(2) 0.0537(10) Uani 1 1 d . . . . . H01K H 0.688770 -0.159174 0.752429 0.081 Uiso 1 1 calc R U . . . H01M H 0.711546 -0.243406 0.781263 0.081 Uiso 1 1 calc R U . . . H01N H 0.661209 -0.237700 0.715911 0.081 Uiso 1 1 calc R U . . . C01Z C 1.0509(2) 0.0430(2) 0.91410(18) 0.0487(9) Uani 1 1 d . . . . . H01Z H 1.045360 0.024084 0.955377 0.058 Uiso 1 1 calc R U . . . C020 C 0.8692(3) -0.1468(2) 0.86109(19) 0.0516(10) Uani 1 1 d . . . . . H020 H 0.833050 -0.168041 0.891571 0.062 Uiso 1 1 calc R U . . . C021 C 0.4770(2) 0.6065(2) 0.7749(2) 0.0473(9) Uani 1 1 d . . . . . H021 H 0.514651 0.591061 0.743302 0.057 Uiso 1 1 calc R U . . . C022 C 0.7774(2) 0.3237(2) 0.72629(18) 0.0411(9) Uani 0.972(4) 1 d . U P A 2 H022 H 0.774586 0.316616 0.770031 0.049 Uiso 0.972(4) 1 calc R U P A 2 C023 C 0.4903(3) 0.4444(3) 0.87914(18) 0.0529(10) Uani 1 1 d . . . . . H023 H 0.434739 0.438985 0.894662 0.063 Uiso 1 1 calc R U . . . C024 C 0.9858(3) -0.3397(2) 0.7051(2) 0.0555(11) Uani 1 1 d . . . . . H02K H 1.016709 -0.352450 0.667374 0.083 Uiso 1 1 calc R U . . . H02M H 0.955304 -0.386483 0.719121 0.083 Uiso 1 1 calc R U . . . H02O H 1.025871 -0.322257 0.737815 0.083 Uiso 1 1 calc R U . . . C025 C 0.3453(3) 0.5931(2) 0.82505(18) 0.0489(10) Uani 1 1 d . . . . . H025 H 0.291349 0.568856 0.828988 0.059 Uiso 1 1 calc R U . . . C026 C 0.9826(2) 0.2851(2) 0.74265(18) 0.0435(9) Uani 1 1 d . . . . . H026 H 0.982772 0.274368 0.699247 0.052 Uiso 1 1 calc R U . . . C027 C 0.9987(3) -0.1475(2) 0.80787(18) 0.0467(9) Uani 1 1 d . . . . . H027 H 1.053088 -0.169116 0.800907 0.056 Uiso 1 1 calc R U . . . C028 C 0.5573(3) 0.4590(3) 0.92004(19) 0.0602(12) Uani 1 1 d . . . . . H028 H 0.546451 0.463599 0.963187 0.072 Uiso 1 1 calc R U . . . C029 C 0.6145(3) -0.3207(2) 0.47911(19) 0.0471(9) Uani 1 1 d . . . . . H029 H 0.670906 -0.325033 0.495052 0.056 Uiso 1 1 calc R U . . . C02A C 0.4297(2) 0.2356(2) 0.8276(2) 0.0503(10) Uani 1 1 d . . . . . H02A H 0.375223 0.248228 0.842644 0.060 Uiso 1 1 calc R U . . . C02B C -0.0013(3) 0.7412(2) 0.4639(2) 0.0529(10) Uani 1 1 d . . . . . H02B H -0.029662 0.691907 0.465436 0.063 Uiso 1 1 calc R U . . . C02C C 0.4995(3) 0.6678(2) 0.8137(2) 0.0574(11) Uani 1 1 d . . . . . H02C H 0.552404 0.693519 0.808398 0.069 Uiso 1 1 calc R U . . . C02D C 0.6015(3) 0.0806(2) 0.85809(19) 0.0484(9) Uani 1 1 d . . . . . C02E C 0.1078(3) 0.8281(2) 0.49940(19) 0.0481(9) Uani 1 1 d . . . . . H02E H 0.155648 0.839162 0.525698 0.058 Uiso 1 1 calc R U . . . C02F C 0.2200(2) 0.1421(2) 0.67912(18) 0.0420(9) Uani 0.975(4) 1 d . U P B 1 H02F H 0.165035 0.121337 0.685884 0.050 Uiso 0.975(4) 1 calc R U P B 1 C02G C 0.3778(2) 0.2029(2) 0.66077(18) 0.0420(9) Uani 0.975(4) 1 d . U P B 1 H02G H 0.432896 0.223719 0.654370 0.050 Uiso 0.975(4) 1 calc R U P B 1 C02H C 0.4847(2) -0.2507(2) 0.46966(19) 0.0478(9) Uani 1 1 d . . . . . H02P H 0.450167 -0.206908 0.479566 0.057 Uiso 1 1 calc R U . . . C02I C 0.5012(3) -0.3736(2) 0.4160(2) 0.0561(11) Uani 1 1 d . . . . . H02Q H 0.479339 -0.413479 0.389007 0.067 Uiso 1 1 calc R U . . . C02J C 0.0090(3) 0.8705(3) 0.4204(2) 0.0627(12) Uani 1 1 d . . . . . H02J H -0.010970 0.909489 0.392153 0.075 Uiso 1 1 calc R U . . . C02K C 1.0634(2) 0.0989(2) 0.79576(18) 0.0495(10) Uani 1 1 d . . . . . H02R H 1.068382 0.118758 0.754716 0.059 Uiso 1 1 calc R U . . . C02L C 0.3686(3) 0.6556(3) 0.8640(2) 0.0632(13) Uani 1 1 d . . . . . H02L H 0.329916 0.673507 0.894048 0.076 Uiso 1 1 calc R U . . . C02M C 0.7823(3) 0.3461(2) 0.59975(18) 0.0444(9) Uani 0.972(4) 1 d . U P A 2 H02T H 0.783013 0.353093 0.555923 0.053 Uiso 0.972(4) 1 calc R U P A 2 C02N C 0.0780(3) 0.8851(2) 0.4590(2) 0.0581(11) Uani 1 1 d . . . . . H02N H 0.105346 0.934907 0.457808 0.070 Uiso 1 1 calc R U . . . C02O C 0.9096(3) -0.0928(2) 0.5908(2) 0.0540(10) Uani 1 1 d . . . . . H02U H 0.860861 -0.081505 0.563214 0.081 Uiso 1 1 calc R U . . . H02V H 0.957046 -0.111061 0.565972 0.081 Uiso 1 1 calc R U . . . H02W H 0.926426 -0.044845 0.613406 0.081 Uiso 1 1 calc R U . . . C02P C 0.7622(2) 0.3968(2) 0.70040(18) 0.0428(9) Uani 0.972(4) 1 d . U P A 2 H02Z H 0.748880 0.439657 0.726860 0.051 Uiso 0.972(4) 1 calc R U P A 2 C02Q C 0.4525(3) -0.3090(2) 0.4307(2) 0.0545(10) Uani 1 1 d . . . . . H02 H 0.396506 -0.304553 0.413777 0.065 Uiso 1 1 calc R U . . . C02R C 0.4883(3) 0.8527(2) 0.7066(2) 0.0585(11) Uani 1 1 d . . . . . H02D H 0.456323 0.901498 0.711839 0.088 Uiso 1 1 calc R U . . . H02H H 0.527092 0.858559 0.672001 0.088 Uiso 1 1 calc R U . . . H02I H 0.520911 0.841533 0.744958 0.088 Uiso 1 1 calc R U . . . C02S C 0.2402(2) 0.2164(2) 0.70101(18) 0.0410(9) Uani 0.975(4) 1 d . U P B 1 H02S H 0.199281 0.246423 0.722339 0.049 Uiso 0.975(4) 1 calc R U P B 1 B02T B 0.1149(3) 0.4882(2) 0.6046(2) 0.0402(9) Uani 1 1 d . . . . . C02U C 0.2531(3) 0.0157(2) 0.6199(2) 0.0495(10) Uani 1 1 d . . . . . C02V C 1.1310(2) 0.0591(3) 0.89228(19) 0.0531(10) Uani 1 1 d D . . . . C02W C 0.7978(2) 0.2724(2) 0.62518(17) 0.0419(9) Uani 0.972(4) 1 d . U P A 2 H1 H 0.809418 0.229241 0.598543 0.050 Uiso 0.972(4) 1 calc R U P A 2 C02X C 0.4740(3) 0.1732(2) 0.8539(2) 0.0528(10) Uani 1 1 d . . . . . H02X H 0.449794 0.144732 0.887074 0.063 Uiso 1 1 calc R U . . . C02Y C 0.5865(3) 0.1973(2) 0.7860(2) 0.0536(10) Uani 1 1 d . . . . . H02Y H 0.641433 0.185516 0.771484 0.064 Uiso 1 1 calc R U . . . C02Z C 1.0880(3) 0.4330(2) 0.8544(2) 0.0585(11) Uani 1 1 d . . . . . C030 C 1.0288(2) 0.3482(2) 0.76615(18) 0.0469(9) Uani 1 1 d . . . . . H030 H 1.059582 0.380269 0.738406 0.056 Uiso 1 1 calc R U . . . C031 C 0.5820(3) -0.3794(2) 0.4413(2) 0.0536(10) Uani 1 1 d . . . . . H031 H 0.615474 -0.424197 0.432535 0.064 Uiso 1 1 calc R U . . . C032 C 0.5853(2) 0.4454(3) 0.79656(19) 0.0590(12) Uani 1 1 d . . . . . H032 H 0.596416 0.440893 0.753448 0.071 Uiso 1 1 calc R U . . . C033 C 0.5425(3) 0.2596(2) 0.7603(2) 0.0520(10) Uani 1 1 d . . . . . H033 H 0.567325 0.289461 0.728111 0.062 Uiso 1 1 calc R U . . . C034 C -0.0308(3) 0.7985(3) 0.4234(2) 0.0653(12) Uani 1 1 d . . . . . H034 H -0.079065 0.787969 0.397315 0.078 Uiso 1 1 calc R U . . . C035 C 0.4476(4) 0.6926(2) 0.8598(2) 0.0650(13) Uani 1 1 d D . . . . C036 C 0.5635(3) 0.0480(3) 0.9172(2) 0.0713(14) Uani 1 1 d . . . . . H03A H 0.564446 0.088867 0.949533 0.107 Uiso 1 1 calc R U . . . H03B H 0.596661 0.002733 0.931688 0.107 Uiso 1 1 calc R U . . . H03C H 0.504777 0.031536 0.908564 0.107 Uiso 1 1 calc R U . . . C037 C 0.3573(2) 0.1290(2) 0.63872(19) 0.0449(9) Uani 0.975(4) 1 d . U P B 1 H037 H 0.398271 0.099300 0.617124 0.054 Uiso 0.975(4) 1 calc R U P B 1 C038 C 0.6399(3) 0.4671(3) 0.90033(19) 0.0527(10) Uani 1 1 d . . . . . C039 C 0.6518(3) 0.4595(3) 0.8377(2) 0.0649(13) Uani 1 1 d . . . . . H039 H 0.707446 0.464126 0.822184 0.078 Uiso 1 1 calc R U . . . C03A C 0.9837(3) -0.2386(3) 0.9018(2) 0.0661(13) Uani 1 1 d . . . . . C03B C 1.1351(3) 0.0890(3) 0.8319(2) 0.0595(11) Uani 1 1 d . . . . . H03Z H 1.188676 0.102618 0.815589 0.071 Uiso 1 1 calc R U . . . B03C B 0.6066(3) 0.0128(2) 0.5968(2) 0.0441(10) Uani 1 1 d . . . . . C03D C 0.6941(3) 0.1032(3) 0.8711(3) 0.0727(14) Uani 1 1 d . . . . . H03D H 0.719459 0.121784 0.832644 0.109 Uiso 1 1 calc R U . . . H03E H 0.725194 0.057216 0.886625 0.109 Uiso 1 1 calc R U . . . H03F H 0.696897 0.145184 0.902482 0.109 Uiso 1 1 calc R U . . . C03E C 1.0650(4) 0.4568(3) 0.9205(2) 0.0800(16) Uani 1 1 d . . . . . H03 H 1.075965 0.412683 0.948788 0.120 Uiso 1 1 calc R U . . . H H 1.004844 0.470730 0.921319 0.120 Uiso 1 1 calc R U . . . HA H 1.099486 0.502160 0.933670 0.120 Uiso 1 1 calc R U . . . C03F C 0.7206(3) 0.4899(3) 0.5426(2) 0.0672(13) Uani 1 1 d . . . . . H2 H 0.666048 0.462096 0.541877 0.101 Uiso 1 1 calc R U . . . HB H 0.760412 0.462028 0.516202 0.101 Uiso 1 1 calc R U . . . HC H 0.712429 0.543538 0.526980 0.101 Uiso 1 1 calc R U . . . C03G C 1.1797(3) 0.4049(4) 0.8547(3) 0.0884(17) Uani 1 1 d . . . . . H3 H 1.217163 0.447518 0.869328 0.133 Uiso 1 1 calc R U . . . HD H 1.194908 0.389610 0.812378 0.133 Uiso 1 1 calc R U . . . HE H 1.185956 0.359557 0.882430 0.133 Uiso 1 1 calc R U . . . C03H C 0.7141(3) 0.4845(4) 0.9455(2) 0.0827(16) Uani 1 1 d . U . . . C03I C 0.2229(4) 0.0290(3) 0.5514(2) 0.0849(16) Uani 1 1 d . . . . . H03G H 0.209768 -0.021817 0.531794 0.127 Uiso 1 1 calc R U . . . H03H H 0.267793 0.055404 0.528610 0.127 Uiso 1 1 calc R U . . . H03I H 0.171952 0.061883 0.550746 0.127 Uiso 1 1 calc R U . . . C03J C 0.5994(4) 0.0158(3) 0.8085(3) 0.0738(14) Uani 1 1 d . . . . . H03J H 0.540383 0.002127 0.797942 0.111 Uiso 1 1 calc R U . . . H03K H 0.628838 -0.030811 0.824679 0.111 Uiso 1 1 calc R U . . . H03L H 0.627578 0.034509 0.771177 0.111 Uiso 1 1 calc R U . . . C03K C 0.4781(6) 0.7578(4) 0.9067(3) 0.080(2) Uani 0.799(9) 1 d . U P C 1 C03L C 0.6974(4) 0.5442(3) 0.6475(3) 0.0870(18) Uani 1 1 d . . . . . H4 H 0.688446 0.594439 0.626101 0.130 Uiso 1 1 calc R U . . . HF H 0.722672 0.553842 0.688881 0.130 Uiso 1 1 calc R U . . . HG H 0.642851 0.517132 0.651615 0.130 Uiso 1 1 calc R U . . . C03M C 0.1818(4) -0.0228(3) 0.6540(3) 0.100(2) Uani 1 1 d . . . . . H03M H 0.133553 0.013213 0.655409 0.150 Uiso 1 1 calc R U . . . H03N H 0.200886 -0.035590 0.696462 0.150 Uiso 1 1 calc R U . . . H03O H 0.164504 -0.071223 0.632168 0.150 Uiso 1 1 calc R U . . . C03N C 1.0724(4) -0.2681(4) 0.8857(3) 0.0951(19) Uani 1 1 d . . . . . H5 H 1.112535 -0.223995 0.887263 0.143 Uiso 1 1 calc R U . . . HH H 1.070884 -0.291023 0.843838 0.143 Uiso 1 1 calc R U . . . HI H 1.090448 -0.308199 0.915928 0.143 Uiso 1 1 calc R U . . . C03O C 1.2132(7) 0.0515(7) 0.9308(5) 0.084(2) Uani 0.759(9) 1 d . U P D 1 C03P C 0.8445(4) 0.5297(3) 0.6096(3) 0.0924(19) Uani 1 1 d . . . . . H6 H 0.881405 0.497491 0.583842 0.139 Uiso 1 1 calc R U . . . HJ H 0.867828 0.532125 0.652183 0.139 Uiso 1 1 calc R U . . . HK H 0.841000 0.582947 0.592358 0.139 Uiso 1 1 calc R U . . . C03Q C 0.3285(4) -0.0381(3) 0.6173(4) 0.101(2) Uani 1 1 d . . . . . H03P H 0.311056 -0.088565 0.598783 0.151 Uiso 1 1 calc R U . . . H03Q H 0.351226 -0.046943 0.659562 0.151 Uiso 1 1 calc R U . . . H03R H 0.372237 -0.013956 0.591959 0.151 Uiso 1 1 calc R U . . . C03R C 0.9898(6) -0.2010(4) 0.9661(3) 0.122(3) Uani 1 1 d . . . . . H7 H 1.016404 -0.237951 0.995444 0.182 Uiso 1 1 calc R U . . . HL H 0.932787 -0.188017 0.979945 0.182 Uiso 1 1 calc R U . . . HM H 1.024026 -0.152947 0.964196 0.182 Uiso 1 1 calc R U . . . C03S C 1.0812(5) 0.5047(3) 0.8125(3) 0.107(2) Uani 1 1 d . . . . . H8 H 1.021929 0.521439 0.809036 0.161 Uiso 1 1 calc R U . . . HN H 1.101648 0.491399 0.771052 0.161 Uiso 1 1 calc R U . . . HO H 1.115770 0.547602 0.830277 0.161 Uiso 1 1 calc R U . . . C03T C 0.4834(7) 0.7239(6) 0.9710(5) 0.094(3) Uani 0.799(9) 1 d D U P C 2 H03S H 0.499027 0.767909 0.998519 0.141 Uiso 0.799(9) 1 calc R U P C 2 H03T H 0.534245 0.693990 0.960941 0.141 Uiso 0.799(9) 1 calc R U P C 2 H03U H 0.443084 0.689500 0.991834 0.141 Uiso 0.799(9) 1 calc R U P C 2 C03U C 0.9268(5) -0.3099(4) 0.9006(4) 0.115(2) Uani 1 1 d . . . . . H9 H 0.922991 -0.331281 0.858225 0.172 Uiso 1 1 calc R U . . . HP H 0.870084 -0.294995 0.913985 0.172 Uiso 1 1 calc R U . . . HQ H 0.950141 -0.349932 0.928862 0.172 Uiso 1 1 calc R U . . . C03V C 0.5681(6) 0.7887(4) 0.8946(4) 0.098(3) Uani 0.799(9) 1 d . U P C 1 H03V H 0.570875 0.807741 0.851662 0.147 Uiso 0.799(9) 1 calc R U P C 1 H03W H 0.609038 0.746123 0.900936 0.147 Uiso 0.799(9) 1 calc R U P C 1 H03X H 0.581595 0.831957 0.923435 0.147 Uiso 0.799(9) 1 calc R U P C 1 C03W C 1.2731(8) 0.0010(8) 0.8959(7) 0.115(4) Uani 0.759(9) 1 d . U P D 1 H10 H 1.283825 0.024779 0.855364 0.173 Uiso 0.759(9) 1 calc R U P D 1 HR H 1.248202 -0.051417 0.889803 0.173 Uiso 0.759(9) 1 calc R U P D 1 HS H 1.326643 -0.003494 0.919710 0.173 Uiso 0.759(9) 1 calc R U P D 1 C03X C 0.4173(7) 0.8271(4) 0.8997(4) 0.098(3) Uani 0.799(9) 1 d . U P C 1 H03Y H 0.431523 0.867058 0.931269 0.147 Uiso 0.799(9) 1 calc R U P C 1 HT H 0.359025 0.808719 0.905356 0.147 Uiso 0.799(9) 1 calc R U P C 1 HU H 0.422220 0.849937 0.858162 0.147 Uiso 0.799(9) 1 calc R U P C 1 C03Y C 1.2530(5) 0.1326(6) 0.9439(4) 0.098(3) Uani 0.759(9) 1 d . U P D 1 H11 H 1.305046 0.126389 0.969188 0.147 Uiso 0.759(9) 1 calc R U P D 1 HV H 1.212844 0.165308 0.966488 0.147 Uiso 0.759(9) 1 calc R U P D 1 HW H 1.266439 0.158025 0.904463 0.147 Uiso 0.759(9) 1 calc R U P D 1 C03Z C 1.1937(5) 0.0169(8) 0.9953(4) 0.103(3) Uani 0.759(9) 1 d . U P D 1 H12 H 1.167636 -0.035193 0.989990 0.154 Uiso 0.759(9) 1 calc R U P D 1 HX H 1.154497 0.051737 1.016758 0.154 Uiso 0.759(9) 1 calc R U P D 1 HY H 1.246383 0.012214 1.019984 0.154 Uiso 0.759(9) 1 calc R U P D 1 C1 C 0.7135(9) 0.4359(10) 0.9995(6) 0.096(4) Uani 0.508(6) 1 d . U P E 1 H1A H 0.661084 0.444694 1.021984 0.144 Uiso 0.508(6) 1 calc R U P E 1 H1B H 0.762363 0.449018 1.026584 0.144 Uiso 0.508(6) 1 calc R U P E 1 H1C H 0.716678 0.380529 0.986927 0.144 Uiso 0.508(6) 1 calc R U P E 1 C2 C 0.6844(9) 0.4986(12) 1.0103(6) 0.107(4) Uani 0.508(6) 1 d . U P E 2 H2A H 0.655196 0.549320 1.011999 0.161 Uiso 0.508(6) 1 calc R U P E 2 H2B H 0.733306 0.499304 1.039261 0.161 Uiso 0.508(6) 1 calc R U P E 2 H2C H 0.645376 0.456487 1.021894 0.161 Uiso 0.508(6) 1 calc R U P E 2 C3 C 0.7016(8) 0.5755(8) 0.9690(6) 0.100(4) Uani 0.508(6) 1 d . U P E 1 H3A H 0.712383 0.611519 0.934535 0.150 Uiso 0.508(6) 1 calc R U P E 1 H3B H 0.741596 0.586762 1.003542 0.150 Uiso 0.508(6) 1 calc R U P E 1 H3C H 0.643518 0.582647 0.983034 0.150 Uiso 0.508(6) 1 calc R U P E 1 C4 C 0.7611(9) 0.3993(10) 0.9525(8) 0.117(4) Uani 0.492(6) 1 d . U P E 2 H4A H 0.718412 0.357836 0.957049 0.175 Uiso 0.492(6) 1 calc R U P E 2 H4B H 0.799004 0.400005 0.989319 0.175 Uiso 0.492(6) 1 calc R U P E 2 H4C H 0.794165 0.388951 0.915345 0.175 Uiso 0.492(6) 1 calc R U P E 2 C5 C 0.7689(10) 0.5405(12) 0.9229(7) 0.114(4) Uani 0.492(6) 1 d . U P E 2 H5A H 0.797864 0.519208 0.886767 0.171 Uiso 0.492(6) 1 calc R U P E 2 H5B H 0.810914 0.554584 0.955422 0.171 Uiso 0.492(6) 1 calc R U P E 2 H5C H 0.736841 0.587407 0.910556 0.171 Uiso 0.492(6) 1 calc R U P E 2 C6 C 0.8016(6) 0.4879(10) 0.9147(6) 0.085(4) Uani 0.492(6) 1 d . U P E 1 H6A H 0.816063 0.435628 0.898977 0.128 Uiso 0.492(6) 1 calc R U P E 1 H6B H 0.844668 0.505034 0.945432 0.128 Uiso 0.492(6) 1 calc R U P E 1 H6C H 0.799374 0.525331 0.880044 0.128 Uiso 0.492(6) 1 calc R U P E 1 C8 C 1.2070(15) -0.0549(17) 0.9510(14) 0.099(6) Uani 0.241(9) 1 d D U P D 2 H8A H 1.261685 -0.067455 0.971014 0.149 Uiso 0.241(9) 1 calc R U P D 2 H8B H 1.198170 -0.088260 0.914128 0.149 Uiso 0.241(9) 1 calc R U P D 2 H8C H 1.161428 -0.064278 0.980273 0.149 Uiso 0.241(9) 1 calc R U P D 2 C7 C 1.2157(18) 0.078(2) 0.9910(13) 0.105(5) Uani 0.241(9) 1 d D U P D 2 H7A H 1.161142 0.092494 1.008487 0.158 Uiso 0.241(9) 1 d R U P D 2 H7B H 1.250132 0.125084 0.985047 0.158 Uiso 0.241(9) 1 d R U P D 2 H7C H 1.245472 0.042004 1.019687 0.158 Uiso 0.241(9) 1 d R U P D 2 C10 C 1.207(2) 0.0313(18) 0.9315(18) 0.091(4) Uani 0.241(9) 1 d D U P D 2 C14 C 1.292(2) 0.036(3) 0.895(2) 0.100(6) Uani 0.241(9) 1 d . U P D 2 H14A H 1.339123 0.018176 0.922394 0.151 Uiso 0.241(9) 1 calc R U P D 2 H14B H 1.302783 0.090881 0.882983 0.151 Uiso 0.241(9) 1 calc R U P D 2 H14C H 1.288406 0.002915 0.858099 0.151 Uiso 0.241(9) 1 calc R U P D 2 C9 C 0.8591(10) 0.2990(11) 0.6550(17) 0.040(4) Uani 0.028(4) 1 d G U P A 1 H9A H 0.912373 0.274303 0.649486 0.048 Uiso 0.028(4) 1 calc R U P A 1 C11 C 0.8438(10) 0.3729(11) 0.6298(17) 0.041(4) Uani 0.028(4) 1 d G U P A 1 H11A H 0.886596 0.398792 0.607007 0.049 Uiso 0.028(4) 1 calc R U P A 1 C00R C 0.7660(2) 0.40905(15) 0.63784(16) 0.0388(8) Uani 1 1 d G U . . . C12 C 0.7034(10) 0.3712(11) 0.6711(17) 0.041(4) Uani 0.028(4) 1 d G U P A 1 H12A H 0.650177 0.395897 0.676654 0.049 Uiso 0.028(4) 1 calc R U P A 1 C13 C 0.7187(10) 0.2973(11) 0.6964(17) 0.040(4) Uani 0.028(4) 1 d G U P A 1 H13 H 0.675952 0.271408 0.719133 0.048 Uiso 0.028(4) 1 calc R U P A 1 C00I C 0.7966(2) 0.26115(15) 0.68830(15) 0.0354(7) Uani 1 1 d G U . . . C16 C 0.290(3) 0.1587(6) 0.60613(14) 0.041(4) Uani 0.025(4) 1 d G U P B 2 H16 H 0.284498 0.149538 0.562612 0.049 Uiso 0.025(4) 1 calc R U P B 2 C15 C 0.311(3) 0.2334(6) 0.62822(16) 0.039(4) Uani 0.025(4) 1 d G U P B 2 H15 H 0.319654 0.275266 0.599792 0.047 Uiso 0.025(4) 1 calc R U P B 2 C014 C 0.3196(2) 0.24689(15) 0.69189(15) 0.0344(7) Uani 1 1 d G U . . . C20 C 0.307(3) 0.1857(6) 0.73348(14) 0.040(4) Uani 0.025(4) 1 d G U P B 2 H20 H 0.312879 0.194881 0.776993 0.048 Uiso 0.025(4) 1 calc R U P B 2 C17 C 0.286(3) 0.1110(6) 0.71139(17) 0.041(4) Uani 0.025(4) 1 d G U P B 2 H17 H 0.277723 0.069152 0.739814 0.049 Uiso 0.025(4) 1 calc R U P B 2 C01O C 0.2778(2) 0.09752(15) 0.64772(17) 0.0402(8) Uani 1 1 d G U . . . C18 C 0.443(2) 0.7555(13) 0.9114(9) 0.088(4) Uani 0.201(9) 1 d D U P C 2 C21 C 0.353(2) 0.7938(18) 0.9369(16) 0.103(7) Uani 0.201(9) 1 d . U P C 2 H21A H 0.320924 0.753253 0.958447 0.154 Uiso 0.201(9) 1 calc R U P C 2 H21B H 0.319352 0.813685 0.901461 0.154 Uiso 0.201(9) 1 calc R U P C 2 H21C H 0.366389 0.837193 0.965671 0.154 Uiso 0.201(9) 1 calc R U P C 2 C19 C 0.483(3) 0.8278(17) 0.8832(16) 0.099(5) Uani 0.201(9) 1 d D U P C 2 H19A H 0.509323 0.859894 0.916349 0.149 Uiso 0.201(9) 1 calc R U P C 2 H19B H 0.439279 0.858616 0.861261 0.149 Uiso 0.201(9) 1 calc R U P C 2 H19C H 0.526134 0.811564 0.853870 0.149 Uiso 0.201(9) 1 calc R U P C 2 C24 C 0.439(3) 0.731(3) 0.973(2) 0.094(6) Uani 0.201(9) 1 d . U P C 1 H24A H 0.453868 0.675566 0.980909 0.141 Uiso 0.201(9) 1 calc R U P C 1 H24B H 0.377123 0.735848 0.970845 0.141 Uiso 0.201(9) 1 calc R U P C 1 H24C H 0.462321 0.763881 1.006338 0.141 Uiso 0.201(9) 1 calc R U P C 1 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 F3 0.0355(11) 0.0561(13) 0.0844(17) 0.0277(12) 0.0052(11) 0.0003(10) F2 0.0714(15) 0.0322(11) 0.0670(15) -0.0060(10) -0.0269(12) -0.0032(10) F1 0.0355(12) 0.0510(13) 0.128(2) -0.0354(14) 0.0050(13) 0.0073(10) F 0.0913(19) 0.0342(12) 0.0791(17) 0.0036(11) -0.0456(14) 0.0033(12) N005 0.0334(15) 0.0283(14) 0.0422(16) -0.0022(12) -0.0029(13) 0.0050(12) N006 0.0326(15) 0.0290(14) 0.0420(16) -0.0006(12) -0.0009(12) -0.0008(12) N007 0.0322(15) 0.0309(14) 0.0421(17) -0.0005(12) -0.0041(13) 0.0008(12) N008 0.0342(15) 0.0315(15) 0.0466(17) -0.0029(13) -0.0062(13) 0.0081(12) C009 0.0298(17) 0.0290(16) 0.0390(19) -0.0036(14) 0.0009(14) 0.0004(14) C00A 0.0280(17) 0.0296(16) 0.0397(19) 0.0017(14) 0.0006(14) 0.0077(14) C00B 0.0327(18) 0.0306(17) 0.043(2) 0.0011(14) -0.0024(15) 0.0067(14) C00C 0.0322(18) 0.0286(16) 0.042(2) -0.0054(14) -0.0042(15) 0.0042(14) C00D 0.038(2) 0.043(2) 0.042(2) 0.0006(16) 0.0023(16) -0.0016(16) C00E 0.0370(19) 0.0271(17) 0.047(2) -0.0016(15) -0.0005(16) 0.0008(14) C00F 0.0289(17) 0.0305(17) 0.0411(19) 0.0016(14) 0.0020(15) 0.0064(14) C00G 0.0344(18) 0.0346(18) 0.048(2) 0.0023(16) -0.0019(16) 0.0020(15) C00H 0.0346(18) 0.0342(18) 0.041(2) -0.0009(15) -0.0029(15) 0.0003(15) C00J 0.0293(17) 0.0302(16) 0.0385(19) -0.0019(14) 0.0039(14) 0.0008(14) C00K 0.0340(18) 0.0378(18) 0.040(2) 0.0026(15) -0.0017(15) 0.0032(15) C00L 0.0367(19) 0.0354(18) 0.0365(19) -0.0036(15) -0.0018(15) 0.0031(15) C00M 0.0367(19) 0.0270(16) 0.044(2) -0.0025(14) 0.0011(16) -0.0017(14) C00N 0.0361(19) 0.0338(18) 0.047(2) -0.0036(15) 0.0011(16) 0.0016(15) C00O 0.0291(17) 0.0302(17) 0.0378(18) -0.0023(14) 0.0025(14) -0.0001(14) C00P 0.0319(18) 0.0315(17) 0.043(2) -0.0025(15) 0.0009(15) -0.0010(14) C00Q 0.0320(18) 0.0364(18) 0.0353(19) -0.0013(14) 0.0018(15) 0.0042(14) C00S 0.045(2) 0.0296(17) 0.0359(19) 0.0004(14) -0.0049(16) 0.0000(15) C00T 0.0309(17) 0.0302(17) 0.042(2) 0.0020(14) -0.0013(15) 0.0001(14) C00U 0.0346(18) 0.0300(17) 0.0400(19) -0.0014(14) 0.0006(15) 0.0013(14) C00V 0.0296(17) 0.0356(18) 0.0379(19) -0.0020(14) 0.0041(15) 0.0030(14) C00W 0.0335(18) 0.0304(17) 0.0395(19) -0.0044(14) 0.0037(15) 0.0018(14) C00X 0.0348(18) 0.0301(17) 0.047(2) -0.0016(15) -0.0005(16) 0.0056(14) C00Y 0.0346(18) 0.0309(17) 0.0375(19) -0.0008(14) 0.0034(15) 0.0015(14) C00Z 0.0347(18) 0.0344(18) 0.048(2) -0.0018(16) -0.0078(16) 0.0025(15) C010 0.0368(19) 0.0327(18) 0.045(2) -0.0022(15) -0.0011(16) 0.0002(15) C011 0.042(2) 0.0294(17) 0.044(2) -0.0009(15) -0.0020(16) -0.0001(15) C012 0.038(2) 0.0375(19) 0.054(2) 0.0065(17) -0.0084(17) -0.0045(16) C013 0.0379(19) 0.0335(18) 0.041(2) -0.0037(15) 0.0002(16) 0.0040(15) C015 0.0372(19) 0.0341(18) 0.051(2) -0.0079(16) -0.0083(17) 0.0102(15) C016 0.0362(18) 0.0291(17) 0.042(2) -0.0019(14) -0.0010(15) 0.0050(14) C017 0.0344(18) 0.0370(18) 0.044(2) -0.0053(15) 0.0011(16) 0.0053(15) C018 0.0327(18) 0.0340(17) 0.0373(19) -0.0016(14) 0.0045(15) 0.0007(14) C019 0.040(2) 0.0340(18) 0.056(2) -0.0077(17) -0.0067(17) 0.0004(16) C01A 0.0365(19) 0.0353(18) 0.0355(19) -0.0010(14) 0.0029(15) -0.0044(15) C01B 0.0329(18) 0.0314(17) 0.0388(19) -0.0001(14) 0.0036(15) 0.0026(14) C01C 0.0376(19) 0.0312(17) 0.044(2) 0.0005(15) 0.0012(16) 0.0044(15) C01D 0.0352(19) 0.044(2) 0.049(2) 0.0062(17) 0.0022(16) -0.0060(16) C01E 0.0372(19) 0.0294(17) 0.0383(19) -0.0012(14) 0.0057(15) 0.0031(14) C01F 0.041(2) 0.041(2) 0.048(2) -0.0004(17) 0.0039(17) 0.0041(16) C01G 0.0329(18) 0.044(2) 0.047(2) -0.0091(17) 0.0000(16) 0.0112(16) C01H 0.0348(18) 0.0369(18) 0.0376(19) -0.0008(15) 0.0014(15) -0.0012(15) C01I 0.041(2) 0.042(2) 0.042(2) -0.0025(16) 0.0039(16) 0.0061(16) C01J 0.0335(18) 0.0384(19) 0.0363(19) 0.0004(15) 0.0051(15) -0.0010(15) C01K 0.0350(18) 0.0298(17) 0.0365(18) -0.0027(14) 0.0037(15) 0.0004(14) C01L 0.044(2) 0.0313(18) 0.052(2) 0.0031(16) -0.0031(17) 0.0029(16) C01M 0.0327(18) 0.0334(17) 0.0402(19) -0.0046(14) 0.0016(15) 0.0050(14) C01N 0.0362(18) 0.0301(17) 0.042(2) -0.0047(15) -0.0019(16) 0.0038(15) C01P 0.062(2) 0.044(2) 0.035(2) -0.0009(16) -0.0039(18) -0.0093(19) C01Q 0.044(2) 0.0350(18) 0.042(2) -0.0017(15) -0.0010(17) 0.0066(16) C01R 0.0404(19) 0.0319(17) 0.039(2) 0.0002(15) -0.0030(16) -0.0014(15) C01S 0.041(2) 0.051(2) 0.065(3) -0.015(2) 0.0088(19) 0.0002(18) C01T 0.051(2) 0.0359(19) 0.045(2) 0.0009(16) -0.0076(18) -0.0042(17) C01U 0.062(3) 0.040(2) 0.046(2) 0.0002(17) -0.0068(19) 0.0099(19) C01V 0.050(2) 0.0317(18) 0.057(2) 0.0027(17) -0.0032(19) -0.0003(16) C01W 0.051(2) 0.041(2) 0.040(2) 0.0012(16) 0.0019(17) -0.0101(17) C01X 0.046(2) 0.055(2) 0.054(2) -0.0092(19) 0.0143(19) -0.0027(19) C01Y 0.039(2) 0.054(2) 0.069(3) 0.016(2) 0.010(2) 0.0022(18) C01Z 0.046(2) 0.061(2) 0.039(2) 0.0083(18) -0.0005(18) 0.0032(19) C020 0.063(3) 0.044(2) 0.048(2) 0.0059(18) 0.013(2) 0.0013(19) C021 0.043(2) 0.043(2) 0.056(2) 0.0016(18) -0.0072(18) -0.0073(17) C022 0.049(2) 0.0340(18) 0.040(2) -0.0022(15) 0.0073(17) 0.0036(16) C023 0.041(2) 0.075(3) 0.043(2) -0.001(2) 0.0037(18) -0.010(2) C024 0.050(2) 0.041(2) 0.075(3) 0.000(2) -0.009(2) 0.0160(18) C025 0.059(2) 0.040(2) 0.048(2) -0.0030(17) 0.0094(19) 0.0026(18) C026 0.047(2) 0.045(2) 0.038(2) -0.0020(16) 0.0011(17) -0.0065(17) C027 0.050(2) 0.042(2) 0.048(2) -0.0025(17) 0.0014(18) 0.0115(18) C028 0.053(3) 0.092(3) 0.036(2) -0.001(2) -0.0020(19) -0.006(2) C029 0.050(2) 0.0359(19) 0.055(2) 0.0006(17) -0.0028(18) 0.0072(17) C02A 0.040(2) 0.048(2) 0.063(3) 0.0099(19) 0.0144(19) 0.0120(18) C02B 0.050(2) 0.041(2) 0.066(3) 0.0084(19) -0.014(2) -0.0026(18) C02C 0.064(3) 0.045(2) 0.062(3) 0.001(2) -0.014(2) -0.019(2) C02D 0.048(2) 0.044(2) 0.054(2) 0.0043(18) 0.0003(18) 0.0109(18) C02E 0.056(2) 0.0348(19) 0.053(2) 0.0028(17) -0.0040(19) 0.0025(17) C02F 0.0392(19) 0.0377(19) 0.049(2) 0.0004(16) 0.0053(17) -0.0019(16) C02G 0.0353(19) 0.0364(18) 0.055(2) -0.0039(16) 0.0040(16) 0.0010(15) C02H 0.046(2) 0.039(2) 0.059(2) -0.0039(18) -0.0004(19) -0.0014(17) C02I 0.070(3) 0.041(2) 0.057(3) -0.0092(18) -0.003(2) -0.011(2) C02J 0.080(3) 0.046(2) 0.061(3) 0.014(2) -0.009(2) 0.010(2) C02K 0.042(2) 0.066(3) 0.040(2) 0.0092(19) 0.0002(17) -0.0042(19) C02L 0.099(4) 0.048(2) 0.043(2) -0.0084(19) 0.013(2) 0.011(2) C02M 0.056(2) 0.0359(19) 0.041(2) 0.0019(16) 0.0035(17) 0.0032(17) C02N 0.075(3) 0.033(2) 0.066(3) 0.0087(19) -0.005(2) 0.000(2) C02O 0.049(2) 0.055(2) 0.058(3) 0.014(2) 0.011(2) 0.0101(19) C02P 0.049(2) 0.0319(18) 0.048(2) -0.0056(16) 0.0099(17) 0.0062(16) C02Q 0.051(2) 0.049(2) 0.063(3) -0.004(2) -0.012(2) -0.0077(19) C02R 0.048(2) 0.045(2) 0.082(3) 0.002(2) -0.010(2) -0.0130(19) C02S 0.0370(19) 0.0380(19) 0.048(2) -0.0010(16) 0.0080(16) 0.0044(15) B02T 0.036(2) 0.034(2) 0.050(3) 0.0032(18) -0.0075(19) -0.0038(17) C02U 0.050(2) 0.0358(19) 0.063(3) -0.0024(18) -0.0061(19) -0.0031(17) C02V 0.039(2) 0.073(3) 0.047(2) 0.009(2) -0.0053(18) 0.004(2) C02W 0.053(2) 0.0305(17) 0.042(2) -0.0040(15) 0.0044(17) 0.0038(16) C02X 0.051(2) 0.049(2) 0.059(3) 0.0136(19) 0.014(2) 0.0092(19) C02Y 0.043(2) 0.056(2) 0.063(3) 0.006(2) 0.013(2) 0.0161(19) C02Z 0.072(3) 0.047(2) 0.055(3) -0.0042(19) -0.012(2) -0.017(2) C030 0.051(2) 0.044(2) 0.046(2) 0.0066(17) 0.0046(18) -0.0118(18) C031 0.064(3) 0.037(2) 0.060(3) -0.0103(18) 0.001(2) 0.0017(19) C032 0.038(2) 0.099(3) 0.040(2) -0.017(2) 0.0029(17) -0.002(2) C033 0.050(2) 0.050(2) 0.057(2) 0.0109(19) 0.0136(19) 0.0142(19) C034 0.064(3) 0.056(3) 0.075(3) 0.013(2) -0.024(2) 0.000(2) C035 0.100(4) 0.036(2) 0.058(3) 0.0033(19) -0.016(3) -0.013(2) C036 0.080(3) 0.064(3) 0.071(3) 0.024(2) 0.006(3) 0.024(3) C037 0.039(2) 0.0357(18) 0.060(2) -0.0079(17) 0.0040(17) 0.0053(16) C038 0.044(2) 0.071(3) 0.043(2) -0.004(2) -0.0061(18) -0.001(2) C039 0.035(2) 0.107(4) 0.053(3) -0.017(3) 0.0035(19) -0.004(2) C03A 0.088(3) 0.053(3) 0.057(3) 0.017(2) 0.002(2) 0.022(2) C03B 0.036(2) 0.085(3) 0.058(3) 0.009(2) 0.005(2) -0.003(2) B03C 0.040(2) 0.032(2) 0.060(3) -0.0066(19) -0.010(2) 0.0042(18) C03D 0.060(3) 0.063(3) 0.094(4) 0.014(3) -0.020(3) 0.013(2) C03E 0.091(4) 0.081(3) 0.068(3) -0.027(3) -0.005(3) -0.033(3) C03F 0.090(4) 0.048(2) 0.063(3) 0.012(2) -0.011(3) 0.006(2) C03G 0.067(3) 0.095(4) 0.103(4) -0.027(3) 0.001(3) -0.029(3) C03H 0.057(3) 0.138(5) 0.052(3) -0.005(3) -0.011(2) -0.017(3) C03I 0.116(5) 0.065(3) 0.072(3) -0.014(3) -0.020(3) -0.016(3) C03J 0.090(4) 0.047(2) 0.084(3) -0.013(2) 0.005(3) 0.023(2) C03K 0.122(6) 0.048(3) 0.068(4) -0.015(3) -0.012(4) -0.020(4) C03L 0.135(5) 0.046(3) 0.081(4) 0.006(2) 0.018(3) 0.033(3) C03M 0.127(5) 0.057(3) 0.117(5) -0.023(3) 0.032(4) -0.042(3) C03N 0.111(5) 0.086(4) 0.088(4) 0.029(3) 0.000(3) 0.046(4) C03O 0.044(4) 0.141(6) 0.066(4) 0.024(4) -0.012(3) 0.008(4) C03P 0.079(4) 0.058(3) 0.139(5) 0.034(3) -0.030(3) -0.027(3) C03Q 0.088(4) 0.043(3) 0.170(6) -0.030(3) -0.031(4) 0.017(3) C03R 0.201(8) 0.111(5) 0.052(3) 0.012(3) -0.010(4) 0.073(5) C03S 0.181(7) 0.050(3) 0.088(4) 0.010(3) -0.041(4) -0.044(4) C03T 0.142(8) 0.081(5) 0.058(4) -0.015(4) -0.025(6) -0.023(6) C03U 0.132(6) 0.075(4) 0.137(6) 0.061(4) 0.004(5) 0.009(4) C03V 0.121(6) 0.076(4) 0.096(5) -0.029(4) -0.018(5) -0.044(4) C03W 0.070(7) 0.158(10) 0.116(6) 0.015(8) -0.022(6) 0.049(7) C03X 0.140(7) 0.059(4) 0.094(5) -0.036(4) -0.009(5) 0.005(4) C03Y 0.054(4) 0.150(7) 0.089(5) 0.011(5) -0.022(4) -0.026(4) C03Z 0.066(4) 0.161(8) 0.080(5) 0.048(5) -0.028(4) -0.001(5) C1 0.082(7) 0.136(9) 0.067(7) 0.022(7) -0.032(6) -0.025(7) C2 0.083(7) 0.174(10) 0.064(6) -0.016(7) -0.021(6) -0.025(8) C3 0.082(7) 0.127(8) 0.089(7) -0.032(6) -0.027(6) -0.024(6) C4 0.083(8) 0.163(11) 0.102(9) 0.001(8) -0.048(7) 0.019(8) C5 0.084(8) 0.167(10) 0.090(8) -0.003(8) -0.029(7) -0.058(8) C6 0.033(5) 0.151(10) 0.071(6) -0.020(7) -0.006(5) -0.004(6) C8 0.058(10) 0.134(13) 0.104(12) 0.038(11) -0.029(10) 0.012(10) C7 0.069(9) 0.151(11) 0.094(9) 0.019(10) -0.020(9) 0.000(9) C10 0.049(7) 0.145(8) 0.078(7) 0.024(7) -0.018(6) 0.010(7) C14 0.048(10) 0.152(13) 0.101(10) 0.025(12) -0.019(9) 0.014(11) C9 0.046(6) 0.033(6) 0.042(6) -0.003(6) 0.004(6) 0.003(6) C11 0.046(6) 0.035(6) 0.043(6) -0.001(6) 0.003(6) 0.003(6) C00R 0.0367(18) 0.0332(17) 0.047(2) -0.0026(15) 0.0012(15) -0.0009(14) C12 0.044(6) 0.034(6) 0.046(6) -0.006(6) 0.005(6) 0.004(6) C13 0.044(6) 0.034(6) 0.042(6) -0.005(6) 0.005(6) 0.003(6) C00I 0.0351(17) 0.0310(16) 0.0402(18) -0.0024(14) 0.0012(15) 0.0008(14) C16 0.038(6) 0.033(6) 0.052(6) -0.002(6) 0.000(6) 0.003(6) C15 0.036(6) 0.032(6) 0.049(6) -0.002(6) 0.001(6) 0.002(6) C014 0.0357(17) 0.0272(15) 0.0404(18) 0.0023(14) -0.0008(15) 0.0026(14) C20 0.039(6) 0.034(6) 0.047(6) 0.001(6) 0.002(6) 0.002(6) C17 0.040(6) 0.034(6) 0.049(6) 0.003(6) 0.001(6) 0.002(6) C01O 0.0405(19) 0.0310(17) 0.049(2) 0.0039(15) -0.0043(16) 0.0021(15) C18 0.136(9) 0.053(6) 0.076(7) -0.019(6) -0.019(7) -0.022(7) C21 0.148(14) 0.066(11) 0.094(13) -0.034(11) -0.008(12) -0.006(12) C19 0.137(11) 0.061(9) 0.098(10) -0.029(9) -0.013(10) -0.025(10) C24 0.143(13) 0.073(10) 0.066(10) -0.026(9) -0.020(12) -0.019(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 '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' B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 '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 C00A N005 B03C 127.8(3) . . ? C016 N005 C00A 109.9(3) . . ? C016 N005 B03C 122.2(3) . . ? C009 N006 B02T 126.6(3) . . ? C00E N006 C009 110.2(3) . . ? C00E N006 B02T 123.0(3) . . ? C00H N007 C00P 108.6(3) . . ? C00H N007 B02T 127.0(3) . . ? C00P N007 B02T 124.4(3) . . ? C00B N008 B03C 124.0(3) . . ? C00Z N008 C00B 108.7(3) . . ? C00Z N008 B03C 127.4(3) . . ? N006 C009 C00J 106.3(3) . . ? C00O C009 N006 117.7(3) . . ? C00O C009 C00J 135.1(3) . . ? N005 C00A C00V 106.1(3) . . ? C00F C00A N005 116.8(3) . . ? C00F C00A C00V 136.3(3) . . ? N008 C00B C00F 123.1(3) . . ? N008 C00B C00X 106.6(3) . . ? C00X C00B C00F 130.2(3) . . ? C00G C00C C00F 120.3(3) . . ? C00G C00C C017 120.1(3) . . ? C017 C00C C00F 119.0(3) . . ? C01H C00D H00D 119.5 . . ? C01H C00D C01Z 120.9(3) . . ? C01Z C00D H00D 119.5 . . ? N006 C00E H00E 124.8 . . ? N006 C00E C00W 110.3(3) . . ? C00W C00E H00E 124.8 . . ? C00A C00F C00B 120.5(3) . . ? C00A C00F C00C 124.7(3) . . ? C00B C00F C00C 114.6(3) . . ? C00C C00G C01Y 121.8(3) . . ? C01L C00G C00C 118.7(3) . . ? C01L C00G C01Y 119.5(3) . . ? N007 C00H H00H 125.2 . . ? N007 C00H C00U 109.5(3) . . ? C00U C00H H00H 125.2 . . ? C00W C00J C009 105.3(3) . . ? C018 C00J C009 135.2(3) . . ? C018 C00J C00W 119.5(3) . . ? C00T C00K C01X 121.8(3) . . ? C01D C00K C00T 118.9(3) . . ? C01D C00K C01X 119.3(3) . . ? C01F C00L C00Q 119.2(3) . . ? C01I C00L C00Q 122.5(3) . . ? C01I C00L C01F 117.2(3) . . ? C00P C00M H00M 126.2 . . ? C00U C00M H00M 126.2 . . ? C00U C00M C00P 107.7(3) . . ? C00T C00N C01S 121.4(3) . . ? C019 C00N C00T 118.5(3) . . ? C019 C00N C01S 120.0(3) . . ? C009 C00O C00P 119.7(3) . . ? C009 C00O C00T 125.1(3) . . ? C00P C00O C00T 114.9(3) . . ? N007 C00P C00M 107.8(3) . . ? N007 C00P C00O 123.2(3) . . ? C00M C00P C00O 129.0(3) . . ? C00V C00Q C00L 126.2(3) . . ? C00V C00Q C01J 117.6(3) . . ? C01J C00Q C00L 116.0(3) . . ? C021 C00S C018 122.6(3) . . ? C025 C00S C018 119.2(3) . . ? C025 C00S C021 117.3(3) . . ? C00K C00T C00N 120.2(3) . . ? C00K C00T C00O 119.5(3) . . ? C00N C00T C00O 119.9(3) . . ? C00H C00U C00M 106.5(3) . . ? C00H C00U C01C 125.8(3) . . ? C00M C00U C01C 127.6(3) . . ? C00Q C00V C00A 135.9(3) . . ? C00Q C00V C00Y 118.4(3) . . ? C00Y C00V C00A 105.6(3) . . ? C00E C00W C00J 107.7(3) . . ? C01E C00W C00E 129.0(3) . . ? C01E C00W C00J 123.3(3) . . ? C00B C00X H00X 125.7 . . ? C010 C00X C00B 108.7(3) . . ? C010 C00X H00X 125.7 . . ? C016 C00Y C00V 107.2(3) . . ? C01K C00Y C00V 124.5(3) . . ? C01K C00Y C016 128.3(3) . . ? N008 C00Z H00Z 124.8 . . ? N008 C00Z C010 110.4(3) . . ? C010 C00Z H00Z 124.8 . . ? C00X C010 C011 128.9(3) . . ? C00Z C010 C00X 105.7(3) . . ? C00Z C010 C011 125.4(3) . . ? C029 C011 C010 121.3(3) . . ? C02H C011 C010 121.5(3) . . ? C02H C011 C029 117.2(3) . . ? C019 C012 C01D 117.7(3) . . ? C019 C012 C02R 120.8(4) . . ? C01D C012 C02R 121.5(3) . . ? C023 C013 C01B 122.0(3) . . ? C023 C013 C032 116.6(3) . . ? C032 C013 C01B 121.4(3) . . ? C01G C015 C024 121.2(3) . . ? C01L C015 C01G 117.8(3) . . ? C01L C015 C024 121.0(4) . . ? N005 C016 C00Y 110.9(3) . . ? N005 C016 H016 124.6 . . ? C00Y C016 H016 124.6 . . ? C00C C017 C02O 121.4(3) . . ? C01G C017 C00C 118.8(3) . . ? C01G C017 C02O 119.8(3) . . ? C00J C018 C00S 125.8(3) . . ? C00J C018 C01B 116.7(3) . . ? C01B C018 C00S 117.0(3) . . ? C00N C019 C012 122.7(3) . . ? C00N C019 H019 118.7 . . ? C012 C019 H019 118.7 . . ? C01J C01A C01R 119.6(3) . . ? C01K C01A C01J 120.2(3) . . ? C01K C01A C01R 120.2(3) . . ? C018 C01B C013 118.9(3) . . ? C018 C01B C01M 122.8(3) . . ? C01M C01B C013 118.2(3) . . ? C02B C01C C00U 121.9(3) . . ? C02B C01C C02E 117.7(4) . . ? C02E C01C C00U 120.3(3) . . ? C00K C01D H01D 119.0 . . ? C012 C01D C00K 122.0(3) . . ? C012 C01D H01D 119.0 . . ? C00W C01E C014 119.6(3) . . ? C01M C01E C00W 116.8(3) . . ? C01M C01E C014 123.6(3) . . ? C00L C01F H01H 119.6 . . ? C00L C01F C020 120.8(3) . . ? C020 C01F H01H 119.6 . . ? C015 C01G C017 122.2(3) . . ? C015 C01G H01I 118.9 . . ? C017 C01G H01I 118.9 . . ? C00D C01H C01J 124.0(3) . . ? C00D C01H C02K 117.6(3) . . ? C02K C01H C01J 118.3(3) . . ? C00L C01I H01J 119.1 . . ? C027 C01I C00L 121.9(3) . . ? C027 C01I H01J 119.1 . . ? C00Q C01J C01A 122.4(3) . . ? C00Q C01J C01H 119.6(3) . . ? C01A C01J C01H 117.9(3) . . ? C00Y C01K C00I 120.1(3) . . ? C01A C01K C00Y 116.7(3) . . ? C01A C01K C00I 123.0(3) . . ? C00G C01L H01L 118.8 . . ? C015 C01L C00G 122.4(3) . . ? C015 C01L H01L 118.8 . . ? C01B C01M C01N 119.5(3) . . ? C01E C01M C01B 120.7(3) . . ? C01E C01M C01N 119.5(3) . . ? C02A C01N C01M 120.3(3) . . ? C02A C01N C033 117.4(3) . . ? C033 C01N C01M 122.3(3) . . ? C01T C01P H01P 119.0 . . ? C01W C01P H01P 119.0 . . ? C01W C01P C01T 122.0(4) . . ? C02X C01Q C02D 123.1(3) . . ? C02X C01Q C02Y 116.7(3) . . ? C02Y C01Q C02D 120.2(3) . . ? C01W C01R C01A 121.4(3) . . ? C01W C01R C026 117.7(3) . . ? C026 C01R C01A 120.8(3) . . ? C00N C01S H01A 109.5 . . ? C00N C01S H01B 109.5 . . ? C00N C01S H01C 109.5 . . ? H01A C01S H01B 109.5 . . ? H01A C01S H01C 109.5 . . ? H01B C01S H01C 109.5 . . ? C01P C01T C02Z 123.2(4) . . ? C01P C01T C030 116.5(3) . . ? C030 C01T C02Z 120.2(3) . . ? C020 C01U C03A 120.0(4) . . ? C027 C01U C020 117.0(4) . . ? C027 C01U C03A 123.0(4) . . ? C03F C01V C00R 111.1(3) . . ? C03L C01V C03F 107.5(4) . . ? C03L C01V C03P 110.2(4) . . ? C03L C01V C00R 112.1(3) . . ? C03P C01V C03F 108.8(4) . . ? C03P C01V C00R 107.1(3) . . ? C01P C01W H01W 119.6 . . ? C01R C01W C01P 120.8(3) . . ? C01R C01W H01W 119.6 . . ? C00K C01X H01E 109.5 . . ? C00K C01X H01F 109.5 . . ? C00K C01X H01G 109.5 . . ? H01E C01X H01F 109.5 . . ? H01E C01X H01G 109.5 . . ? H01F C01X H01G 109.5 . . ? C00G C01Y H01K 109.5 . . ? C00G C01Y H01M 109.5 . . ? C00G C01Y H01N 109.5 . . ? H01K C01Y H01M 109.5 . . ? H01K C01Y H01N 109.5 . . ? H01M C01Y H01N 109.5 . . ? C00D C01Z H01Z 119.1 . . ? C02V C01Z C00D 121.7(4) . . ? C02V C01Z H01Z 119.1 . . ? C01F C020 C01U 121.5(4) . . ? C01F C020 H020 119.2 . . ? C01U C020 H020 119.2 . . ? C00S C021 H021 119.0 . . ? C02C C021 C00S 121.9(4) . . ? C02C C021 H021 119.0 . . ? C02P C022 H022 120.2 . . ? C00I C022 H022 120.2 . . ? C00I C022 C02P 119.6(3) . . ? C013 C023 H023 119.5 . . ? C013 C023 C028 121.0(4) . . ? C028 C023 H023 119.5 . . ? C015 C024 H02K 109.5 . . ? C015 C024 H02M 109.5 . . ? C015 C024 H02O 109.5 . . ? H02K C024 H02M 109.5 . . ? H02K C024 H02O 109.5 . . ? H02M C024 H02O 109.5 . . ? C00S C025 H025 119.9 . . ? C00S C025 C02L 120.2(4) . . ? C02L C025 H025 119.9 . . ? C01R C026 H026 119.4 . . ? C030 C026 C01R 121.1(3) . . ? C030 C026 H026 119.4 . . ? C01I C027 C01U 121.4(4) . . ? C01I C027 H027 119.3 . . ? C01U C027 H027 119.3 . . ? C023 C028 H028 118.9 . . ? C023 C028 C038 122.2(4) . . ? C038 C028 H028 118.9 . . ? C011 C029 H029 119.2 . . ? C031 C029 C011 121.7(4) . . ? C031 C029 H029 119.2 . . ? C01N C02A H02A 119.2 . . ? C01N C02A C02X 121.7(3) . . ? C02X C02A H02A 119.2 . . ? C01C C02B H02B 119.4 . . ? C01C C02B C034 121.2(4) . . ? C034 C02B H02B 119.4 . . ? C021 C02C H02C 119.3 . . ? C035 C02C C021 121.5(4) . . ? C035 C02C H02C 119.3 . . ? C01Q C02D C03D 110.0(3) . . ? C01Q C02D C03J 108.5(4) . . ? C036 C02D C01Q 112.3(3) . . ? C036 C02D C03D 109.3(4) . . ? C036 C02D C03J 108.4(4) . . ? C03D C02D C03J 108.1(4) . . ? C01C C02E H02E 119.6 . . ? C02N C02E C01C 120.9(4) . . ? C02N C02E H02E 119.6 . . ? C02S C02F H02F 119.3 . . ? C01O C02F H02F 119.3 . . ? C01O C02F C02S 121.4(3) . . ? C037 C02G H02G 119.7 . . ? C014 C02G H02G 119.7 . . ? C014 C02G C037 120.7(3) . . ? C011 C02H H02P 119.4 . . ? C02Q C02H C011 121.2(4) . . ? C02Q C02H H02P 119.4 . . ? C02Q C02I H02Q 120.5 . . ? C031 C02I H02Q 120.5 . . ? C031 C02I C02Q 119.0(4) . . ? C02N C02J H02J 120.5 . . ? C02N C02J C034 119.0(4) . . ? C034 C02J H02J 120.5 . . ? C01H C02K H02R 119.0 . . ? C03B C02K C01H 121.9(4) . . ? C03B C02K H02R 119.0 . . ? C025 C02L H02L 119.2 . . ? C025 C02L C035 121.6(4) . . ? C035 C02L H02L 119.2 . . ? C02W C02M H02T 119.9 . . ? C00R C02M H02T 119.9 . . ? C00R C02M C02W 120.2(3) . . ? C02E C02N H02N 119.7 . . ? C02J C02N C02E 120.6(4) . . ? C02J C02N H02N 119.7 . . ? C017 C02O H02U 109.5 . . ? C017 C02O H02V 109.5 . . ? C017 C02O H02W 109.5 . . ? H02U C02O H02V 109.5 . . ? H02U C02O H02W 109.5 . . ? H02V C02O H02W 109.5 . . ? C022 C02P H02Z 119.2 . . ? C00R C02P C022 121.7(3) . . ? C00R C02P H02Z 119.2 . . ? C02H C02Q C02I 120.5(4) . . ? C02H C02Q H02 119.8 . . ? C02I C02Q H02 119.8 . . ? C012 C02R H02D 109.5 . . ? C012 C02R H02H 109.5 . . ? C012 C02R H02I 109.5 . . ? H02D C02R H02H 109.5 . . ? H02D C02R H02I 109.5 . . ? H02H C02R H02I 109.5 . . ? C02F C02S H02S 120.1 . . ? C014 C02S C02F 119.8(3) . . ? C014 C02S H02S 120.1 . . ? F3 B02T F2 110.2(3) . . ? F3 B02T N006 108.0(3) . . ? F3 B02T N007 112.1(3) . . ? F2 B02T N006 109.3(3) . . ? F2 B02T N007 112.0(3) . . ? N007 B02T N006 105.0(3) . . ? C03I C02U C01O 107.3(3) . . ? C03M C02U C03I 108.0(4) . . ? C03M C02U C03Q 110.7(5) . . ? C03M C02U C01O 112.6(4) . . ? C03Q C02U C03I 106.3(5) . . ? C03Q C02U C01O 111.6(4) . . ? C01Z C02V C03B 116.7(4) . . ? C01Z C02V C03O 124.7(6) . . ? C01Z C02V C10 117.4(19) . . ? C03B C02V C03O 118.5(6) . . ? C03B C02V C10 125.2(19) . . ? C02M C02W H1 119.6 . . ? C00I C02W C02M 120.7(3) . . ? C00I C02W H1 119.6 . . ? C01Q C02X C02A 121.4(3) . . ? C01Q C02X H02X 119.3 . . ? C02A C02X H02X 119.3 . . ? C01Q C02Y H02Y 119.2 . . ? C033 C02Y C01Q 121.6(3) . . ? C033 C02Y H02Y 119.2 . . ? C03E C02Z C01T 111.8(4) . . ? C03G C02Z C01T 108.2(4) . . ? C03G C02Z C03E 109.0(4) . . ? C03S C02Z C01T 110.8(4) . . ? C03S C02Z C03E 108.9(4) . . ? C03S C02Z C03G 108.0(5) . . ? C01T C030 H030 119.2 . . ? C026 C030 C01T 121.7(3) . . ? C026 C030 H030 119.2 . . ? C029 C031 C02I 120.5(4) . . ? C029 C031 H031 119.8 . . ? C02I C031 H031 119.8 . . ? C013 C032 H032 119.0 . . ? C039 C032 C013 122.0(4) . . ? C039 C032 H032 119.0 . . ? C01N C033 H033 119.4 . . ? C02Y C033 C01N 121.1(4) . . ? C02Y C033 H033 119.4 . . ? C02B C034 H034 119.7 . . ? C02J C034 C02B 120.6(4) . . ? C02J C034 H034 119.7 . . ? C02C C035 C02L 117.3(4) . . ? C02C C035 C03K 120.3(5) . . ? C02C C035 C18 140.9(14) . . ? C02L C035 C03K 122.4(5) . . ? C02L C035 C18 101.7(14) . . ? C02D C036 H03A 109.5 . . ? C02D C036 H03B 109.5 . . ? C02D C036 H03C 109.5 . . ? H03A C036 H03B 109.5 . . ? H03A C036 H03C 109.5 . . ? H03B C036 H03C 109.5 . . ? C02G C037 H037 119.7 . . ? C02G C037 C01O 120.6(3) . . ? C01O C037 H037 119.7 . . ? C028 C038 C03H 122.3(4) . . ? C039 C038 C028 116.3(4) . . ? C039 C038 C03H 121.4(4) . . ? C032 C039 H039 119.1 . . ? C038 C039 C032 121.8(4) . . ? C038 C039 H039 119.1 . . ? C01U C03A C03N 112.3(4) . . ? C03R C03A C01U 108.7(4) . . ? C03R C03A C03N 107.6(5) . . ? C03U C03A C01U 110.0(4) . . ? C03U C03A C03N 106.2(5) . . ? C03U C03A C03R 112.0(5) . . ? C02K C03B C02V 121.1(4) . . ? C02K C03B H03Z 119.5 . . ? C02V C03B H03Z 119.5 . . ? F1 B03C F 109.8(3) . . ? F1 B03C N005 109.0(3) . . ? F1 B03C N008 112.1(3) . . ? F B03C N005 108.6(3) . . ? F B03C N008 111.5(3) . . ? N008 B03C N005 105.6(3) . . ? C02D C03D H03D 109.5 . . ? C02D C03D H03E 109.5 . . ? C02D C03D H03F 109.5 . . ? H03D C03D H03E 109.5 . . ? H03D C03D H03F 109.5 . . ? H03E C03D H03F 109.5 . . ? C02Z C03E H03 109.5 . . ? C02Z C03E H 109.5 . . ? C02Z C03E HA 109.5 . . ? H03 C03E H 109.5 . . ? H03 C03E HA 109.5 . . ? H C03E HA 109.5 . . ? C01V C03F H2 109.5 . . ? C01V C03F HB 109.5 . . ? C01V C03F HC 109.5 . . ? H2 C03F HB 109.5 . . ? H2 C03F HC 109.5 . . ? HB C03F HC 109.5 . . ? C02Z C03G H3 109.5 . . ? C02Z C03G HD 109.5 . . ? C02Z C03G HE 109.5 . . ? H3 C03G HD 109.5 . . ? H3 C03G HE 109.5 . . ? HD C03G HE 109.5 . . ? C038 C03H C3 106.2(6) . . ? C038 C03H C4 103.2(6) . . ? C038 C03H C6 114.3(6) . . ? C1 C03H C038 112.7(6) . . ? C1 C03H C3 107.2(9) . . ? C1 C03H C6 113.1(9) . . ? C2 C03H C038 111.6(6) . . ? C2 C03H C4 102.0(10) . . ? C5 C03H C038 112.5(7) . . ? C5 C03H C2 115.5(11) . . ? C5 C03H C4 110.8(11) . . ? C6 C03H C3 102.3(8) . . ? C02U C03I H03G 109.5 . . ? C02U C03I H03H 109.5 . . ? C02U C03I H03I 109.5 . . ? H03G C03I H03H 109.5 . . ? H03G C03I H03I 109.5 . . ? H03H C03I H03I 109.5 . . ? C02D C03J H03J 109.5 . . ? C02D C03J H03K 109.5 . . ? C02D C03J H03L 109.5 . . ? H03J C03J H03K 109.5 . . ? H03J C03J H03L 109.5 . . ? H03K C03J H03L 109.5 . . ? C035 C03K C24 104.0(16) . . ? C03V C03K C035 113.6(6) . . ? C03V C03K C24 127.8(17) . . ? C03X C03K C035 107.5(6) . . ? C03X C03K C03V 107.6(7) . . ? C03X C03K C24 93.2(19) . . ? C01V C03L H4 109.5 . . ? C01V C03L HF 109.5 . . ? C01V C03L HG 109.5 . . ? H4 C03L HF 109.5 . . ? H4 C03L HG 109.5 . . ? HF C03L HG 109.5 . . ? C02U C03M H03M 109.5 . . ? C02U C03M H03N 109.5 . . ? C02U C03M H03O 109.5 . . ? H03M C03M H03N 109.5 . . ? H03M C03M H03O 109.5 . . ? H03N C03M H03O 109.5 . . ? C03A C03N H5 109.5 . . ? C03A C03N HH 109.5 . . ? C03A C03N HI 109.5 . . ? H5 C03N HH 109.5 . . ? H5 C03N HI 109.5 . . ? HH C03N HI 109.5 . . ? C02V C03O C03Y 110.9(7) . . ? C02V C03O C03Z 109.6(8) . . ? C03W C03O C02V 108.6(10) . . ? C03W C03O C03Y 110.3(10) . . ? C03W C03O C03Z 111.9(10) . . ? C03Y C03O C03Z 105.6(9) . . ? C01V C03P H6 109.5 . . ? C01V C03P HJ 109.5 . . ? C01V C03P HK 109.5 . . ? H6 C03P HJ 109.5 . . ? H6 C03P HK 109.5 . . ? HJ C03P HK 109.5 . . ? C02U C03Q H03P 109.5 . . ? C02U C03Q H03Q 109.5 . . ? C02U C03Q H03R 109.5 . . ? H03P C03Q H03Q 109.5 . . ? H03P C03Q H03R 109.5 . . ? H03Q C03Q H03R 109.5 . . ? C03A C03R H7 109.5 . . ? C03A C03R HL 109.5 . . ? C03A C03R HM 109.5 . . ? H7 C03R HL 109.5 . . ? H7 C03R HM 109.5 . . ? HL C03R HM 109.5 . . ? C02Z C03S H8 109.5 . . ? C02Z C03S HN 109.5 . . ? C02Z C03S HO 109.5 . . ? H8 C03S HN 109.5 . . ? H8 C03S HO 109.5 . . ? HN C03S HO 109.5 . . ? H03S C03T H03T 109.5 . . ? H03S C03T H03U 109.5 . . ? H03T C03T H03U 109.5 . . ? C18 C03T H03S 109.5 . . ? C18 C03T H03T 109.5 . . ? C18 C03T H03U 109.5 . . ? C03A C03U H9 109.5 . . ? C03A C03U HP 109.5 . . ? C03A C03U HQ 109.5 . . ? H9 C03U HP 109.5 . . ? H9 C03U HQ 109.5 . . ? HP C03U HQ 109.5 . . ? C03K C03V H03V 109.5 . . ? C03K C03V H03W 109.5 . . ? C03K C03V H03X 109.5 . . ? H03V C03V H03W 109.5 . . ? H03V C03V H03X 109.5 . . ? H03W C03V H03X 109.5 . . ? C03O C03W H10 109.5 . . ? C03O C03W HR 109.5 . . ? C03O C03W HS 109.5 . . ? H10 C03W HR 109.5 . . ? H10 C03W HS 109.5 . . ? HR C03W HS 109.5 . . ? C03K C03X H03Y 109.5 . . ? C03K C03X HT 109.5 . . ? C03K C03X HU 109.5 . . ? H03Y C03X HT 109.5 . . ? H03Y C03X HU 109.5 . . ? HT C03X HU 109.5 . . ? C03O C03Y H11 109.5 . . ? C03O C03Y HV 109.5 . . ? C03O C03Y HW 109.5 . . ? H11 C03Y HV 109.5 . . ? H11 C03Y HW 109.5 . . ? HV C03Y HW 109.5 . . ? C03O C03Z H12 109.5 . . ? C03O C03Z HX 109.5 . . ? C03O C03Z HY 109.5 . . ? H12 C03Z HX 109.5 . . ? H12 C03Z HY 109.5 . . ? HX C03Z HY 109.5 . . ? C03H C1 H1A 109.5 . . ? C03H C1 H1B 109.5 . . ? C03H C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C03H C2 H2A 109.5 . . ? C03H C2 H2B 109.5 . . ? C03H C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C03H C3 H3A 109.5 . . ? C03H C3 H3B 109.5 . . ? C03H C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C03H C4 H4A 109.5 . . ? C03H C4 H4B 109.5 . . ? C03H C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C03H C5 H5A 109.5 . . ? C03H C5 H5B 109.5 . . ? C03H C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C03H C6 H6A 109.5 . . ? C03H C6 H6B 109.5 . . ? C03H C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C8 H8A 109.5 . . ? C10 C8 H8B 109.5 . . ? C10 C8 H8C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.4 . . ? H7B C7 H7C 109.5 . . ? C10 C7 H7A 113.1 . . ? C10 C7 H7B 111.0 . . ? C10 C7 H7C 104.1 . . ? C02V C10 C8 117(2) . . ? C02V C10 C14 112(3) . . ? C8 C10 C14 101(3) . . ? C7 C10 C02V 111(2) . . ? C7 C10 C8 106(3) . . ? C7 C10 C14 109(3) . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C9 H9A 120.0 . . ? C11 C9 C00I 120.0 . . ? C00I C9 H9A 120.0 . . ? C9 C11 H11A 120.0 . . ? C9 C11 C00R 120.0 . . ? C00R C11 H11A 120.0 . . ? C02M C00R C01V 120.3(3) . . ? C02P C00R C01V 121.0(3) . . ? C02P C00R C02M 118.7(3) . . ? C11 C00R C01V 116.0(3) . . ? C12 C00R C01V 124.0(3) . . ? C12 C00R C11 120.0 . . ? C00R C12 H12A 120.0 . . ? C00R C12 C13 120.0 . . ? C13 C12 H12A 120.0 . . ? C12 C13 H13 120.0 . . ? C12 C13 C00I 120.0 . . ? C00I C13 H13 120.0 . . ? C022 C00I C01K 123.0(3) . . ? C02W C00I C01K 117.9(3) . . ? C02W C00I C022 119.1(3) . . ? C9 C00I C01K 115.3(2) . . ? C13 C00I C01K 124.7(2) . . ? C13 C00I C9 120.0 . . ? C15 C16 H16 120.0 . . ? C15 C16 C01O 120.0 . . ? C01O C16 H16 120.0 . . ? C16 C15 H15 120.0 . . ? C014 C15 C16 120.0 . . ? C014 C15 H15 120.0 . . ? C02G C014 C01E 119.4(3) . . ? C02S C014 C01E 121.2(3) . . ? C02S C014 C02G 119.3(3) . . ? C15 C014 C01E 118.1(2) . . ? C15 C014 C20 120.0 . . ? C20 C014 C01E 121.9(2) . . ? C014 C20 H20 120.0 . . ? C17 C20 C014 120.0 . . ? C17 C20 H20 120.0 . . ? C20 C17 H17 120.0 . . ? C01O C17 C20 120.0 . . ? C01O C17 H17 120.0 . . ? C02F C01O C02U 121.1(3) . . ? C02F C01O C037 118.2(3) . . ? C037 C01O C02U 120.6(3) . . ? C16 C01O C02U 117.4(3) . . ? C17 C01O C02U 122.6(3) . . ? C17 C01O C16 120.0 . . ? C035 C18 C21 125(2) . . ? C03T C18 C035 109.4(15) . . ? C03T C18 C21 102(2) . . ? C19 C18 C035 104.1(18) . . ? C19 C18 C03T 117(3) . . ? C19 C18 C21 100(2) . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C03K C24 H24A 109.5 . . ? C03K C24 H24B 109.5 . . ? C03K C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F3 B02T 1.381(5) . ? F2 B02T 1.382(5) . ? F1 B03C 1.365(5) . ? F B03C 1.382(5) . ? N005 C00A 1.417(4) . ? N005 C016 1.316(4) . ? N005 B03C 1.561(5) . ? N006 C009 1.413(4) . ? N006 C00E 1.315(4) . ? N006 B02T 1.568(5) . ? N007 C00H 1.352(5) . ? N007 C00P 1.382(4) . ? N007 B02T 1.521(5) . ? N008 C00B 1.393(4) . ? N008 C00Z 1.346(5) . ? N008 B03C 1.520(5) . ? C009 C00J 1.464(5) . ? C009 C00O 1.383(5) . ? C00A C00F 1.385(5) . ? C00A C00V 1.465(5) . ? C00B C00F 1.420(5) . ? C00B C00X 1.406(5) . ? C00C C00F 1.493(5) . ? C00C C00G 1.396(5) . ? C00C C017 1.403(5) . ? C00D H00D 0.9500 . ? C00D C01H 1.374(5) . ? C00D C01Z 1.388(5) . ? C00E H00E 0.9500 . ? C00E C00W 1.412(5) . ? C00G C01L 1.390(5) . ? C00G C01Y 1.513(5) . ? C00H H00H 0.9500 . ? C00H C00U 1.398(5) . ? C00J C00W 1.419(5) . ? C00J C018 1.411(5) . ? C00K C00T 1.400(5) . ? C00K C01D 1.388(5) . ? C00K C01X 1.514(5) . ? C00L C00Q 1.494(5) . ? C00L C01F 1.387(5) . ? C00L C01I 1.385(5) . ? C00M H00M 0.9500 . ? C00M C00P 1.400(5) . ? C00M C00U 1.399(5) . ? C00N C00T 1.403(5) . ? C00N C019 1.382(5) . ? C00N C01S 1.503(5) . ? C00O C00P 1.424(5) . ? C00O C00T 1.495(5) . ? C00Q C00V 1.400(5) . ? C00Q C01J 1.424(5) . ? C00S C018 1.490(5) . ? C00S C021 1.393(5) . ? C00S C025 1.387(5) . ? C00U C01C 1.470(5) . ? C00V C00Y 1.422(5) . ? C00W C01E 1.409(5) . ? C00X H00X 0.9500 . ? C00X C010 1.398(5) . ? C00Y C016 1.410(5) . ? C00Y C01K 1.402(5) . ? C00Z H00Z 0.9500 . ? C00Z C010 1.395(5) . ? C010 C011 1.469(5) . ? C011 C029 1.394(5) . ? C011 C02H 1.391(5) . ? C012 C019 1.383(5) . ? C012 C01D 1.387(5) . ? C012 C02R 1.502(5) . ? C013 C01B 1.491(5) . ? C013 C023 1.379(5) . ? C013 C032 1.383(5) . ? C015 C01G 1.384(5) . ? C015 C01L 1.381(5) . ? C015 C024 1.498(5) . ? C016 H016 0.9500 . ? C017 C01G 1.386(5) . ? C017 C02O 1.500(5) . ? C018 C01B 1.412(5) . ? C019 H019 0.9500 . ? C01A C01J 1.424(5) . ? C01A C01K 1.392(5) . ? C01A C01R 1.494(5) . ? C01B C01M 1.416(5) . ? C01C C02B 1.376(5) . ? C01C C02E 1.398(5) . ? C01D H01D 0.9500 . ? C01E C01M 1.388(5) . ? C01E C014 1.515(4) . ? C01F H01H 0.9500 . ? C01F C020 1.387(5) . ? C01G H01I 0.9500 . ? C01H C01J 1.494(5) . ? C01H C02K 1.384(5) . ? C01I H01J 0.9500 . ? C01I C027 1.373(5) . ? C01K C00I 1.512(4) . ? C01L H01L 0.9500 . ? C01M C01N 1.496(5) . ? C01N C02A 1.366(5) . ? C01N C033 1.391(5) . ? C01P H01P 0.9500 . ? C01P C01T 1.390(5) . ? C01P C01W 1.386(5) . ? C01Q C02D 1.526(5) . ? C01Q C02X 1.382(5) . ? C01Q C02Y 1.389(5) . ? C01R C01W 1.382(5) . ? C01R C026 1.391(5) . ? C01S H01A 0.9800 . ? C01S H01B 0.9800 . ? C01S H01C 0.9800 . ? C01T C02Z 1.534(5) . ? C01T C030 1.391(5) . ? C01U C020 1.392(6) . ? C01U C027 1.383(6) . ? C01U C03A 1.532(6) . ? C01V C03F 1.543(6) . ? C01V C03L 1.518(6) . ? C01V C03P 1.519(6) . ? C01V C00R 1.559(4) . ? C01W H01W 0.9500 . ? C01X H01E 0.9800 . ? C01X H01F 0.9800 . ? C01X H01G 0.9800 . ? C01Y H01K 0.9800 . ? C01Y H01M 0.9800 . ? C01Y H01N 0.9800 . ? C01Z H01Z 0.9500 . ? C01Z C02V 1.386(5) . ? C020 H020 0.9500 . ? C021 H021 0.9500 . ? C021 C02C 1.374(6) . ? C022 H022 0.9500 . ? C022 C02P 1.383(5) . ? C022 C00I 1.378(5) . ? C023 H023 0.9500 . ? C023 C028 1.380(6) . ? C024 H02K 0.9800 . ? C024 H02M 0.9800 . ? C024 H02O 0.9800 . ? C025 H025 0.9500 . ? C025 C02L 1.393(6) . ? C026 H026 0.9500 . ? C026 C030 1.382(5) . ? C027 H027 0.9500 . ? C028 H028 0.9500 . ? C028 C038 1.386(6) . ? C029 H029 0.9500 . ? C029 C031 1.375(6) . ? C02A H02A 0.9500 . ? C02A C02X 1.388(6) . ? C02B H02B 0.9500 . ? C02B C034 1.383(6) . ? C02C H02C 0.9500 . ? C02C C035 1.367(7) . ? C02D C036 1.524(6) . ? C02D C03D 1.528(6) . ? C02D C03J 1.531(6) . ? C02E H02E 0.9500 . ? C02E C02N 1.379(6) . ? C02F H02F 0.9500 . ? C02F C02S 1.381(5) . ? C02F C01O 1.376(5) . ? C02G H02G 0.9500 . ? C02G C037 1.377(5) . ? C02G C014 1.372(5) . ? C02H H02P 0.9500 . ? C02H C02Q 1.384(6) . ? C02I H02Q 0.9500 . ? C02I C02Q 1.384(6) . ? C02I C031 1.377(6) . ? C02J H02J 0.9500 . ? C02J C02N 1.374(6) . ? C02J C034 1.376(6) . ? C02K H02R 0.9500 . ? C02K C03B 1.369(6) . ? C02L H02L 0.9500 . ? C02L C035 1.400(7) . ? C02M H02T 0.9500 . ? C02M C02W 1.389(5) . ? C02M C00R 1.374(5) . ? C02N H02N 0.9500 . ? C02O H02U 0.9800 . ? C02O H02V 0.9800 . ? C02O H02W 0.9800 . ? C02P H02Z 0.9500 . ? C02P C00R 1.364(5) . ? C02Q H02 0.9500 . ? C02R H02D 0.9800 . ? C02R H02H 0.9800 . ? C02R H02I 0.9800 . ? C02S H02S 0.9500 . ? C02S C014 1.372(5) . ? C02U C03I 1.554(7) . ? C02U C03M 1.505(7) . ? C02U C03Q 1.505(7) . ? C02U C01O 1.558(4) . ? C02V C03B 1.399(6) . ? C02V C03O 1.529(10) . ? C02V C10 1.52(2) . ? C02W H1 0.9500 . ? C02W C00I 1.371(5) . ? C02X H02X 0.9500 . ? C02Y H02Y 0.9500 . ? C02Y C033 1.379(6) . ? C02Z C03E 1.527(6) . ? C02Z C03G 1.526(7) . ? C02Z C03S 1.521(7) . ? C030 H030 0.9500 . ? C031 H031 0.9500 . ? C032 H032 0.9500 . ? C032 C039 1.375(6) . ? C033 H033 0.9500 . ? C034 H034 0.9500 . ? C035 C03K 1.563(8) . ? C035 C18 1.542(19) . ? C036 H03A 0.9800 . ? C036 H03B 0.9800 . ? C036 H03C 0.9800 . ? C037 H037 0.9500 . ? C037 C01O 1.380(5) . ? C038 C039 1.370(6) . ? C038 C03H 1.531(6) . ? C039 H039 0.9500 . ? C03A C03N 1.535(7) . ? C03A C03R 1.522(8) . ? C03A C03U 1.506(8) . ? C03B H03Z 0.9500 . ? C03D H03D 0.9800 . ? C03D H03E 0.9800 . ? C03D H03F 0.9800 . ? C03E H03 0.9800 . ? C03E H 0.9800 . ? C03E HA 0.9800 . ? C03F H2 0.9800 . ? C03F HB 0.9800 . ? C03F HC 0.9800 . ? C03G H3 0.9800 . ? C03G HD 0.9800 . ? C03G HE 0.9800 . ? C03H C1 1.425(13) . ? C03H C2 1.497(14) . ? C03H C3 1.640(15) . ? C03H C4 1.636(17) . ? C03H C5 1.381(15) . ? C03H C6 1.547(11) . ? C03I H03G 0.9800 . ? C03I H03H 0.9800 . ? C03I H03I 0.9800 . ? C03J H03J 0.9800 . ? C03J H03K 0.9800 . ? C03J H03L 0.9800 . ? C03K C03V 1.540(11) . ? C03K C03X 1.527(12) . ? C03K C24 1.63(5) . ? C03L H4 0.9800 . ? C03L HF 0.9800 . ? C03L HG 0.9800 . ? C03M H03M 0.9800 . ? C03M H03N 0.9800 . ? C03M H03O 0.9800 . ? C03N H5 0.9800 . ? C03N HH 0.9800 . ? C03N HI 0.9800 . ? C03O C03W 1.49(2) . ? C03O C03Y 1.536(14) . ? C03O C03Z 1.543(13) . ? C03P H6 0.9800 . ? C03P HJ 0.9800 . ? C03P HK 0.9800 . ? C03Q H03P 0.9800 . ? C03Q H03Q 0.9800 . ? C03Q H03R 0.9800 . ? C03R H7 0.9800 . ? C03R HL 0.9800 . ? C03R HM 0.9800 . ? C03S H8 0.9800 . ? C03S HN 0.9800 . ? C03S HO 0.9800 . ? C03T H03S 0.9800 . ? C03T H03T 0.9800 . ? C03T H03U 0.9800 . ? C03T C18 1.518(19) . ? C03U H9 0.9800 . ? C03U HP 0.9800 . ? C03U HQ 0.9800 . ? C03V H03V 0.9800 . ? C03V H03W 0.9800 . ? C03V H03X 0.9800 . ? C03W H10 0.9800 . ? C03W HR 0.9800 . ? C03W HS 0.9800 . ? C03X H03Y 0.9800 . ? C03X HT 0.9800 . ? C03X HU 0.9800 . ? C03Y H11 0.9800 . ? C03Y HV 0.9800 . ? C03Y HW 0.9800 . ? C03Z H12 0.9800 . ? C03Z HX 0.9800 . ? C03Z HY 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C8 C10 1.525(19) . ? C7 H7A 0.9803 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 C10 1.50(2) . ? C10 C14 1.58(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C9 H9A 0.9500 . ? C9 C11 1.3900 . ? C9 C00I 1.3900 . ? C11 H11A 0.9500 . ? C11 C00R 1.3900 . ? C00R C12 1.3900 . ? C12 H12A 0.9500 . ? C12 C13 1.3900 . ? C13 H13 0.9500 . ? C13 C00I 1.3900 . ? C16 H16 0.9500 . ? C16 C15 1.3900 . ? C16 C01O 1.3900 . ? C15 H15 0.9500 . ? C15 C014 1.3900 . ? C014 C20 1.3900 . ? C20 H20 0.9500 . ? C20 C17 1.3900 . ? C17 H17 0.9500 . ? C17 C01O 1.3900 . ? C18 C21 1.66(5) . ? C18 C19 1.515(19) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N005 C00A C00F C00B -4.2(5) . . . . ? N005 C00A C00F C00C 170.3(3) . . . . ? N005 C00A C00V C00Q 172.5(3) . . . . ? N005 C00A C00V C00Y -5.9(3) . . . . ? N006 C009 C00J C00W 4.8(3) . . . . ? N006 C009 C00J C018 -174.6(3) . . . . ? N006 C009 C00O C00P 5.6(4) . . . . ? N006 C009 C00O C00T -168.7(3) . . . . ? N006 C00E C00W C00J 0.7(4) . . . . ? N006 C00E C00W C01E -178.0(3) . . . . ? N007 C00H C00U C00M 0.4(4) . . . . ? N007 C00H C00U C01C 177.2(3) . . . . ? N008 C00B C00F C00A -3.2(5) . . . . ? N008 C00B C00F C00C -178.3(3) . . . . ? N008 C00B C00X C010 -0.5(4) . . . . ? N008 C00Z C010 C00X -0.1(4) . . . . ? N008 C00Z C010 C011 -179.2(3) . . . . ? C009 N006 C00E C00W 2.6(4) . . . . ? C009 N006 B02T F3 -97.6(4) . . . . ? C009 N006 B02T F2 142.4(3) . . . . ? C009 N006 B02T N007 22.1(4) . . . . ? C009 C00J C00W C00E -3.4(3) . . . . ? C009 C00J C00W C01E 175.3(3) . . . . ? C009 C00J C018 C00S 13.8(6) . . . . ? C009 C00J C018 C01B -175.1(3) . . . . ? C009 C00O C00P N007 3.1(5) . . . . ? C009 C00O C00P C00M -175.0(3) . . . . ? C009 C00O C00T C00K 77.6(4) . . . . ? C009 C00O C00T C00N -109.8(4) . . . . ? C00A N005 C016 C00Y -1.0(4) . . . . ? C00A N005 B03C F1 102.8(4) . . . . ? C00A N005 B03C F -137.5(3) . . . . ? C00A N005 B03C N008 -17.8(5) . . . . ? C00A C00V C00Y C016 5.3(3) . . . . ? C00A C00V C00Y C01K -176.0(3) . . . . ? C00B N008 C00Z C010 -0.3(4) . . . . ? C00B N008 B03C F1 -109.5(4) . . . . ? C00B N008 B03C F 126.9(4) . . . . ? C00B N008 B03C N005 9.2(5) . . . . ? C00B C00X C010 C00Z 0.4(4) . . . . ? C00B C00X C010 C011 179.4(3) . . . . ? C00C C00G C01L C015 -1.3(6) . . . . ? C00C C017 C01G C015 -0.1(5) . . . . ? C00D C01H C01J C00Q -70.3(5) . . . . ? C00D C01H C01J C01A 113.5(4) . . . . ? C00D C01H C02K C03B 1.1(6) . . . . ? C00D C01Z C02V C03B 1.9(7) . . . . ? C00D C01Z C02V C03O 177.7(7) . . . . ? C00D C01Z C02V C10 -168.9(14) . . . . ? C00E N006 C009 C00J -4.7(4) . . . . ? C00E N006 C009 C00O 165.6(3) . . . . ? C00E N006 B02T F3 75.9(4) . . . . ? C00E N006 B02T F2 -44.0(4) . . . . ? C00E N006 B02T N007 -164.3(3) . . . . ? C00E C00W C01E C01M 179.5(3) . . . . ? C00E C00W C01E C014 2.4(5) . . . . ? C00F C00A C00V C00Q -18.0(7) . . . . ? C00F C00A C00V C00Y 163.5(4) . . . . ? C00F C00B C00X C010 -179.4(3) . . . . ? C00F C00C C00G C01L 173.2(3) . . . . ? C00F C00C C00G C01Y -7.4(5) . . . . ? C00F C00C C017 C01G -172.7(3) . . . . ? C00F C00C C017 C02O 7.9(5) . . . . ? C00G C00C C00F C00A 108.2(4) . . . . ? C00G C00C C00F C00B -77.0(4) . . . . ? C00G C00C C017 C01G -0.8(5) . . . . ? C00G C00C C017 C02O 179.7(4) . . . . ? C00H N007 C00P C00M -0.3(4) . . . . ? C00H N007 C00P C00O -178.7(3) . . . . ? C00H N007 B02T F3 -74.8(5) . . . . ? C00H N007 B02T F2 49.7(5) . . . . ? C00H N007 B02T N006 168.2(3) . . . . ? C00H C00U C01C C02B 2.2(5) . . . . ? C00H C00U C01C C02E -175.1(3) . . . . ? C00J C009 C00O C00P 172.3(3) . . . . ? C00J C009 C00O C00T -1.9(6) . . . . ? C00J C00W C01E C01M 1.0(5) . . . . ? C00J C00W C01E C014 -176.1(3) . . . . ? C00J C018 C01B C013 179.9(3) . . . . ? C00J C018 C01B C01M -2.4(5) . . . . ? C00L C00Q C00V C00A -8.1(6) . . . . ? C00L C00Q C00V C00Y 170.2(3) . . . . ? C00L C00Q C01J C01A -173.4(3) . . . . ? C00L C00Q C01J C01H 10.5(4) . . . . ? C00L C01F C020 C01U 0.1(6) . . . . ? C00L C01I C027 C01U -0.4(6) . . . . ? C00M C00U C01C C02B 178.3(4) . . . . ? C00M C00U C01C C02E 1.1(5) . . . . ? C00O C009 C00J C00W -163.0(4) . . . . ? C00O C009 C00J C018 17.6(6) . . . . ? C00P N007 C00H C00U -0.1(4) . . . . ? C00P N007 B02T F3 104.7(4) . . . . ? C00P N007 B02T F2 -130.8(3) . . . . ? C00P N007 B02T N006 -12.3(4) . . . . ? C00P C00M C00U C00H -0.6(4) . . . . ? C00P C00M C00U C01C -177.3(3) . . . . ? C00P C00O C00T C00K -96.9(4) . . . . ? C00P C00O C00T C00N 75.7(4) . . . . ? C00Q C00L C01F C020 -165.2(3) . . . . ? C00Q C00L C01I C027 165.0(3) . . . . ? C00Q C00V C00Y C016 -173.4(3) . . . . ? C00Q C00V C00Y C01K 5.2(5) . . . . ? C00S C018 C01B C013 -8.2(4) . . . . ? C00S C018 C01B C01M 169.6(3) . . . . ? C00S C021 C02C C035 -0.3(7) . . . . ? C00S C025 C02L C035 -0.3(7) . . . . ? C00T C00K C01D C012 0.9(6) . . . . ? C00T C00N C019 C012 1.0(6) . . . . ? C00T C00O C00P N007 177.9(3) . . . . ? C00T C00O C00P C00M -0.1(5) . . . . ? C00U C00M C00P N007 0.5(4) . . . . ? C00U C00M C00P C00O 178.9(3) . . . . ? C00U C01C C02B C034 -176.3(4) . . . . ? C00U C01C C02E C02N 176.5(4) . . . . ? C00V C00A C00F C00B -172.8(3) . . . . ? C00V C00A C00F C00C 1.7(6) . . . . ? C00V C00Q C01J C01A 1.9(5) . . . . ? C00V C00Q C01J C01H -174.2(3) . . . . ? C00V C00Y C016 N005 -2.9(4) . . . . ? C00V C00Y C01K C01A -2.6(5) . . . . ? C00V C00Y C01K C00I 172.9(3) . . . . ? C00W C00J C018 C00S -165.6(3) . . . . ? C00W C00J C018 C01B 5.6(4) . . . . ? C00W C01E C01M C01B 2.4(5) . . . . ? C00W C01E C01M C01N 176.6(3) . . . . ? C00W C01E C014 C02G 119.9(4) . . . . ? C00W C01E C014 C02S -58.1(5) . . . . ? C00W C01E C014 C15 52(2) . . . . ? C00W C01E C014 C20 -129(2) . . . . ? C00X C00B C00F C00A 175.5(3) . . . . ? C00X C00B C00F C00C 0.4(5) . . . . ? C00X C010 C011 C029 -18.7(6) . . . . ? C00X C010 C011 C02H 162.2(4) . . . . ? C00Y C01K C00I C022 129.2(4) . . . . ? C00Y C01K C00I C02W -53.4(4) . . . . ? C00Y C01K C00I C9 -113(2) . . . . ? C00Y C01K C00I C13 66(2) . . . . ? C00Z N008 C00B C00F 179.4(3) . . . . ? C00Z N008 C00B C00X 0.5(4) . . . . ? C00Z N008 B03C F1 70.9(5) . . . . ? C00Z N008 B03C F -52.8(5) . . . . ? C00Z N008 B03C N005 -170.5(3) . . . . ? C00Z C010 C011 C029 160.2(4) . . . . ? C00Z C010 C011 C02H -18.9(6) . . . . ? C010 C011 C029 C031 -179.8(4) . . . . ? C010 C011 C02H C02Q 178.6(4) . . . . ? C011 C029 C031 C02I 1.9(6) . . . . ? C011 C02H C02Q C02I 0.6(6) . . . . ? C013 C01B C01M C01E 176.0(3) . . . . ? C013 C01B C01M C01N 1.9(4) . . . . ? C013 C023 C028 C038 -0.4(7) . . . . ? C013 C032 C039 C038 -0.3(8) . . . . ? C016 N005 C00A C00F -167.5(3) . . . . ? C016 N005 C00A C00V 4.4(4) . . . . ? C016 N005 B03C F1 -73.0(4) . . . . ? C016 N005 B03C F 46.7(4) . . . . ? C016 N005 B03C N008 166.4(3) . . . . ? C016 C00Y C01K C01A 175.7(3) . . . . ? C016 C00Y C01K C00I -8.7(5) . . . . ? C017 C00C C00F C00A -80.0(4) . . . . ? C017 C00C C00F C00B 94.8(4) . . . . ? C017 C00C C00G C01L 1.5(5) . . . . ? C017 C00C C00G C01Y -179.2(4) . . . . ? C018 C00J C00W C00E 176.1(3) . . . . ? C018 C00J C00W C01E -5.1(5) . . . . ? C018 C00S C021 C02C -165.6(4) . . . . ? C018 C00S C025 C02L 166.4(4) . . . . ? C018 C01B C01M C01E -1.7(5) . . . . ? C018 C01B C01M C01N -175.9(3) . . . . ? C019 C00N C00T C00K -0.7(5) . . . . ? C019 C00N C00T C00O -173.3(3) . . . . ? C019 C012 C01D C00K -0.7(6) . . . . ? C01A C01K C00I C022 -55.5(5) . . . . ? C01A C01K C00I C02W 121.8(4) . . . . ? C01A C01K C00I C9 62(2) . . . . ? C01A C01K C00I C13 -118(2) . . . . ? C01A C01R C01W C01P 179.9(4) . . . . ? C01A C01R C026 C030 -179.7(3) . . . . ? C01B C013 C023 C028 -178.4(4) . . . . ? C01B C013 C032 C039 178.7(4) . . . . ? C01B C01M C01N C02A 100.9(4) . . . . ? C01B C01M C01N C033 -79.5(5) . . . . ? C01C C02B C034 C02J -0.2(7) . . . . ? C01C C02E C02N C02J -0.1(6) . . . . ? C01D C00K C00T C00N -0.2(5) . . . . ? C01D C00K C00T C00O 172.4(3) . . . . ? C01D C012 C019 C00N -0.2(6) . . . . ? C01E C01M C01N C02A -73.3(5) . . . . ? C01E C01M C01N C033 106.3(4) . . . . ? C01E C014 C20 C17 -179.5(3) . . . . ? C01F C00L C00Q C00V -75.7(5) . . . . ? C01F C00L C00Q C01J 99.2(4) . . . . ? C01F C00L C01I C027 -3.2(5) . . . . ? C01G C015 C01L C00G 0.4(6) . . . . ? C01H C00D C01Z C02V 0.0(6) . . . . ? C01H C02K C03B C02V 0.8(7) . . . . ? C01I C00L C00Q C00V 116.4(4) . . . . ? C01I C00L C00Q C01J -68.7(4) . . . . ? C01I C00L C01F C020 3.3(5) . . . . ? C01J C00Q C00V C00A 177.1(3) . . . . ? C01J C00Q C00V C00Y -4.6(4) . . . . ? C01J C01A C01K C00Y -0.3(4) . . . . ? C01J C01A C01K C00I -175.7(3) . . . . ? C01J C01A C01R C01W -65.3(5) . . . . ? C01J C01A C01R C026 115.9(4) . . . . ? C01J C01H C02K C03B -177.8(4) . . . . ? C01K C00Y C016 N005 178.6(3) . . . . ? C01K C01A C01J C00Q 0.6(5) . . . . ? C01K C01A C01J C01H 176.8(3) . . . . ? C01K C01A C01R C01W 116.3(4) . . . . ? C01K C01A C01R C026 -62.5(5) . . . . ? C01L C015 C01G C017 0.3(6) . . . . ? C01M C01E C014 C02G -57.0(5) . . . . ? C01M C01E C014 C02S 125.0(4) . . . . ? C01M C01E C014 C15 -125(2) . . . . ? C01M C01E C014 C20 55(2) . . . . ? C01M C01N C02A C02X 179.1(4) . . . . ? C01M C01N C033 C02Y -178.7(4) . . . . ? C01N C02A C02X C01Q -1.4(7) . . . . ? C01P C01T C02Z C03E -16.4(6) . . . . ? C01P C01T C02Z C03G 103.7(5) . . . . ? C01P C01T C02Z C03S -138.1(5) . . . . ? C01P C01T C030 C026 -2.6(6) . . . . ? C01Q C02Y C033 C01N 0.6(7) . . . . ? C01R C01A C01J C00Q -177.8(3) . . . . ? C01R C01A C01J C01H -1.6(4) . . . . ? C01R C01A C01K C00Y 178.1(3) . . . . ? C01R C01A C01K C00I 2.7(5) . . . . ? C01R C026 C030 C01T 0.6(6) . . . . ? C01S C00N C00T C00K 179.4(4) . . . . ? C01S C00N C00T C00O 6.8(5) . . . . ? C01S C00N C019 C012 -179.2(4) . . . . ? C01T C01P C01W C01R -1.0(6) . . . . ? C01V C00R C12 C13 -177.5(4) . . . . ? C01W C01P C01T C02Z -175.5(4) . . . . ? C01W C01P C01T C030 2.8(6) . . . . ? C01W C01R C026 C030 1.4(6) . . . . ? C01X C00K C00T C00N 179.7(4) . . . . ? C01X C00K C00T C00O -7.7(5) . . . . ? C01X C00K C01D C012 -178.9(4) . . . . ? C01Y C00G C01L C015 179.3(4) . . . . ? C01Z C00D C01H C01J 177.4(3) . . . . ? C01Z C00D C01H C02K -1.5(6) . . . . ? C01Z C02V C03B C02K -2.2(7) . . . . ? C01Z C02V C03O C03W 127.1(9) . . . . ? C01Z C02V C03O C03Y -111.5(8) . . . . ? C01Z C02V C03O C03Z 4.6(13) . . . . ? C01Z C02V C10 C8 52(4) . . . . ? C01Z C02V C10 C7 -70(3) . . . . ? C01Z C02V C10 C14 167(2) . . . . ? C020 C01U C027 C01I 3.7(6) . . . . ? C020 C01U C03A C03N 177.1(5) . . . . ? C020 C01U C03A C03R -63.9(6) . . . . ? C020 C01U C03A C03U 59.1(6) . . . . ? C021 C00S C018 C00J -121.5(4) . . . . ? C021 C00S C018 C01B 67.4(4) . . . . ? C021 C00S C025 C02L -3.1(6) . . . . ? C021 C02C C035 C02L -3.1(7) . . . . ? C021 C02C C035 C03K 175.0(5) . . . . ? C021 C02C C035 C18 -178.3(14) . . . . ? C022 C02P C00R C01V -174.7(4) . . . . ? C022 C02P C00R C02M 2.3(6) . . . . ? C023 C013 C01B C018 83.1(4) . . . . ? C023 C013 C01B C01M -94.7(4) . . . . ? C023 C013 C032 C039 -0.3(7) . . . . ? C023 C028 C038 C039 -0.3(7) . . . . ? C023 C028 C038 C03H 179.0(5) . . . . ? C024 C015 C01G C017 -178.6(4) . . . . ? C024 C015 C01L C00G 179.4(4) . . . . ? C025 C00S C018 C00J 69.6(5) . . . . ? C025 C00S C018 C01B -101.5(4) . . . . ? C025 C00S C021 C02C 3.4(6) . . . . ? C025 C02L C035 C02C 3.4(7) . . . . ? C025 C02L C035 C03K -174.6(5) . . . . ? C025 C02L C035 C18 -179.7(9) . . . . ? C026 C01R C01W C01P -1.2(6) . . . . ? C027 C01U C020 C01F -3.6(6) . . . . ? C027 C01U C03A C03N -5.4(6) . . . . ? C027 C01U C03A C03R 113.5(6) . . . . ? C027 C01U C03A C03U -123.5(5) . . . . ? C028 C038 C039 C032 0.6(8) . . . . ? C028 C038 C03H C1 46.6(11) . . . . ? C028 C038 C03H C2 -5.3(11) . . . . ? C028 C038 C03H C3 -70.4(8) . . . . ? C028 C038 C03H C4 103.5(8) . . . . ? C028 C038 C03H C5 -137.0(11) . . . . ? C028 C038 C03H C6 177.6(8) . . . . ? C029 C011 C02H C02Q -0.5(6) . . . . ? C02A C01N C033 C02Y 0.9(6) . . . . ? C02B C01C C02E C02N -0.9(6) . . . . ? C02C C035 C03K C03V 0.3(8) . . . . ? C02C C035 C03K C03X 119.3(7) . . . . ? C02C C035 C03K C24 -142.8(19) . . . . ? C02C C035 C18 C03T -89(2) . . . . ? C02C C035 C18 C21 150(2) . . . . ? C02C C035 C18 C19 36(3) . . . . ? C02D C01Q C02X C02A -176.8(4) . . . . ? C02D C01Q C02Y C033 177.2(4) . . . . ? C02E C01C C02B C034 1.1(6) . . . . ? C02F C02S C014 C01E 178.2(3) . . . . ? C02F C02S C014 C02G 0.3(6) . . . . ? C02G C037 C01O C02F 0.1(6) . . . . ? C02G C037 C01O C02U 176.9(4) . . . . ? C02H C011 C029 C031 -0.7(6) . . . . ? C02K C01H C01J C00Q 108.5(4) . . . . ? C02K C01H C01J C01A -67.7(4) . . . . ? C02L C035 C03K C03V 178.3(6) . . . . ? C02L C035 C03K C03X -62.8(8) . . . . ? C02L C035 C03K C24 35(2) . . . . ? C02L C035 C18 C03T 95(2) . . . . ? C02L C035 C18 C21 -26(2) . . . . ? C02L C035 C18 C19 -139(2) . . . . ? C02M C02W C00I C01K -175.7(3) . . . . ? C02M C02W C00I C022 1.8(6) . . . . ? C02N C02J C034 C02B -0.8(7) . . . . ? C02O C017 C01G C015 179.4(4) . . . . ? C02P C022 C00I C01K 175.5(3) . . . . ? C02P C022 C00I C02W -1.9(6) . . . . ? C02Q C02I C031 C029 -1.7(6) . . . . ? C02R C012 C019 C00N -179.1(4) . . . . ? C02R C012 C01D C00K 178.2(4) . . . . ? C02S C02F C01O C02U -176.6(4) . . . . ? C02S C02F C01O C037 0.2(6) . . . . ? B02T N006 C009 C00J 169.6(3) . . . . ? B02T N006 C009 C00O -20.1(5) . . . . ? B02T N006 C00E C00W -171.9(3) . . . . ? B02T N007 C00H C00U 179.5(3) . . . . ? B02T N007 C00P C00M -179.9(3) . . . . ? B02T N007 C00P C00O 1.7(5) . . . . ? C02W C02M C00R C01V 174.6(3) . . . . ? C02W C02M C00R C02P -2.4(6) . . . . ? C02X C01Q C02D C036 -12.0(6) . . . . ? C02X C01Q C02D C03D -134.1(4) . . . . ? C02X C01Q C02D C03J 107.9(5) . . . . ? C02X C01Q C02Y C033 -2.5(6) . . . . ? C02Y C01Q C02D C036 168.3(4) . . . . ? C02Y C01Q C02D C03D 46.3(5) . . . . ? C02Y C01Q C02D C03J -71.8(5) . . . . ? C02Y C01Q C02X C02A 2.8(6) . . . . ? C02Z C01T C030 C026 175.8(4) . . . . ? C030 C01T C02Z C03E 165.3(4) . . . . ? C030 C01T C02Z C03G -74.6(5) . . . . ? C030 C01T C02Z C03S 43.6(6) . . . . ? C031 C02I C02Q C02H 0.5(6) . . . . ? C032 C013 C01B C018 -95.9(4) . . . . ? C032 C013 C01B C01M 86.3(4) . . . . ? C032 C013 C023 C028 0.6(6) . . . . ? C033 C01N C02A C02X -0.6(6) . . . . ? C034 C02J C02N C02E 1.0(7) . . . . ? C037 C02G C014 C01E -178.0(4) . . . . ? C037 C02G C014 C02S 0.1(6) . . . . ? C039 C038 C03H C1 -134.1(10) . . . . ? C039 C038 C03H C2 173.9(10) . . . . ? C039 C038 C03H C3 108.8(7) . . . . ? C039 C038 C03H C4 -77.3(9) . . . . ? C039 C038 C03H C5 42.3(12) . . . . ? C039 C038 C03H C6 -3.1(10) . . . . ? C03A C01U C020 C01F 174.0(4) . . . . ? C03A C01U C027 C01I -173.7(4) . . . . ? C03B C02V C03O C03W -57.1(11) . . . . ? C03B C02V C03O C03Y 64.3(10) . . . . ? C03B C02V C03O C03Z -179.6(8) . . . . ? C03B C02V C10 C8 -118(3) . . . . ? C03B C02V C10 C7 120(3) . . . . ? C03B C02V C10 C14 -2(3) . . . . ? B03C N005 C00A C00F 16.3(5) . . . . ? B03C N005 C00A C00V -171.8(3) . . . . ? B03C N005 C016 C00Y 175.4(3) . . . . ? B03C N008 C00B C00F -0.3(5) . . . . ? B03C N008 C00B C00X -179.2(3) . . . . ? B03C N008 C00Z C010 179.4(3) . . . . ? C03F C01V C00R C02M 30.3(5) . . . . ? C03F C01V C00R C02P -152.8(4) . . . . ? C03F C01V C00R C11 91(2) . . . . ? C03F C01V C00R C12 -91(2) . . . . ? C03H C038 C039 C032 -178.7(5) . . . . ? C03I C02U C01O C02F 92.5(5) . . . . ? C03I C02U C01O C037 -84.2(5) . . . . ? C03I C02U C01O C16 -16(2) . . . . ? C03I C02U C01O C17 163(2) . . . . ? C03L C01V C00R C02M 150.5(4) . . . . ? C03L C01V C00R C02P -32.5(5) . . . . ? C03L C01V C00R C11 -149(2) . . . . ? C03L C01V C00R C12 29(2) . . . . ? C03M C02U C01O C02F -26.2(6) . . . . ? C03M C02U C01O C037 157.1(5) . . . . ? C03M C02U C01O C16 -135(2) . . . . ? C03M C02U C01O C17 44(2) . . . . ? C03O C02V C03B C02K -178.4(7) . . . . ? C03P C01V C00R C02M -88.5(5) . . . . ? C03P C01V C00R C02P 88.5(5) . . . . ? C03P C01V C00R C11 -28(2) . . . . ? C03P C01V C00R C12 150(2) . . . . ? C03Q C02U C01O C02F -151.4(5) . . . . ? C03Q C02U C01O C037 31.9(6) . . . . ? C03Q C02U C01O C16 100(2) . . . . ? C03Q C02U C01O C17 -81(2) . . . . ? C10 C02V C03B C02K 167.8(15) . . . . ? C9 C11 C00R C01V 177.7(3) . . . . ? C9 C11 C00R C12 0.0 . . . . ? C11 C9 C00I C01K 179.5(3) . . . . ? C11 C9 C00I C13 0.0 . . . . ? C11 C00R C12 C13 0.0 . . . . ? C00R C02M C02W C00I 0.4(6) . . . . ? C00R C12 C13 C00I 0.0 . . . . ? C12 C13 C00I C01K -179.5(4) . . . . ? C12 C13 C00I C9 0.0 . . . . ? C00I C022 C02P C00R -0.2(6) . . . . ? C00I C9 C11 C00R 0.0 . . . . ? C16 C15 C014 C01E 179.5(3) . . . . ? C16 C15 C014 C20 0.0 . . . . ? C15 C16 C01O C02U 179.0(3) . . . . ? C15 C16 C01O C17 0.0 . . . . ? C15 C014 C20 C17 0.0 . . . . ? C014 C01E C01M C01B 179.4(3) . . . . ? C014 C01E C01M C01N -6.5(5) . . . . ? C014 C02G C037 C01O -0.2(6) . . . . ? C014 C20 C17 C01O 0.0 . . . . ? C20 C17 C01O C02U -179.0(3) . . . . ? C20 C17 C01O C16 0.0 . . . . ? C01O C02F C02S C014 -0.4(6) . . . . ? C01O C16 C15 C014 0.0 . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.8690(11) 2 0.1310(11)