#------------------------------------------------------------------------------ #$Date: 2022-12-03 01:12:28 +0200 (Sat, 03 Dec 2022) $ #$Revision: 279677 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568040.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_1568040 loop_ _publ_author_name 'Mirabella, Chiara F. M.' 'Aragay, Gemma' 'Ballester, Pablo' _publ_section_title ; Influence of the solvent in the self-assembly and binding properties of [1 + 1] tetra-imine bis-calix[4]pyrrole cages ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D2SC05311J _journal_year 2022 _chemical_formula_sum 'C156 H133.5 Cl4.5 F6 N13 O9' _chemical_formula_weight 2607.77 _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_method SHELXL-2018/3 _audit_update_record ; 2022-09-21 deposited with the CCDC. 2022-11-23 downloaded from the CCDC. ; _cell_angle_alpha 102.029(6) _cell_angle_beta 94.298(6) _cell_angle_gamma 105.192(7) _cell_formula_units_Z 2 _cell_length_a 15.6935(12) _cell_length_b 17.9065(14) _cell_length_c 25.3093(16) _cell_measurement_reflns_used 8120 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.9380 _cell_measurement_theta_min 2.4060 _cell_volume 6649.5(9) _computing_cell_refinement 'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.46a (Rigaku OD, 2022)' _computing_molecular_graphics 'shelXle (H\"ubschle, Sheldrick and Dittirch, 2011)' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution Sir2019 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'PILATUS 200K' _diffrn_measured_fraction_theta_full 0.966 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type '1/4chi goniometer' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_radiation_monochromator 'Confocal Max Flux optic' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.2232 _diffrn_reflns_av_unetI/netI 0.1756 _diffrn_reflns_Laue_measured_fraction_full 0.966 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 89008 _diffrn_reflns_point_group_measured_fraction_full 0.966 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 24.197 _diffrn_reflns_theta_max 24.197 _diffrn_reflns_theta_min 2.332 _diffrn_source 'Microfocus rotating anode X-ray tube' _diffrn_source_current 24 _diffrn_source_power 50 _diffrn_source_size '0.2 mm x 0.2 mm fine focus' _diffrn_source_type 'Rigaku MicroMax-007HF' _exptl_absorpt_coefficient_mu 0.174 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.50580 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.302 _exptl_crystal_description Plate _exptl_crystal_F_000 2726 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 1.200 _refine_diff_density_min -0.636 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1929 _refine_ls_number_reflns 20431 _refine_ls_number_restraints 446 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.2282 _refine_ls_R_factor_gt 0.1279 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+25.8922P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2844 _refine_ls_wR_factor_ref 0.3425 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9691 _reflns_number_total 20431 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2sc05311j2.cif _cod_data_source_block CM20R27_1-6-1c _cod_original_formula_sum 'C156 H133.50 Cl4.50 F6 N13 O9' _cod_database_code 1568040 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.974 _shelx_estimated_absorpt_t_max 0.997 _shelx_res_file ; TITL CM20R27_1-6-1c in P-1 CM20R27_1-6-1c.res created by SHELXL-2018/3 at 15:19:52 on 20-Sep-2022 CELL 0.71073 15.69350 17.90655 25.30932 102.0290 94.2980 105.1919 ZERR 2.00 0.00122 0.00136 0.00160 0.0059 0.0057 0.0067 LATT 1 SFAC C H N O Cl F UNIT 312 267 26 18 9 12 L.S. 10 PLAN 100 TEMP -173 CONF LIST 6 BOND $H fmap 2 acta REM damp 100 size 0.15 0.1 0.02 omit 1 0 2 omit 1 -2 1 omit 1 2 0 omit 1 1 1 REM omit -2 2 0 REM omit -4 1 0 REM omit -4 1 12 REM omit -1 5 1 REM omit -3 2 6 shel 99 0.867 simu 0.01 0.02 c76 o5 c77 c78 delu c76 o5 c77 c78 MORE -1 REM REM REM WGHT 0.131900 25.892200 FVAR 0.12008 C2 1 0.682616 1.260405 0.468955 11.00000 0.02545 0.03254 = 0.03961 0.00620 -0.00131 0.00948 AFIX 43 H2 2 0.733218 1.276878 0.496165 11.00000 -1.20000 AFIX 0 N3 3 0.549286 1.146476 0.201558 11.00000 0.02160 0.02533 = 0.04658 0.01579 0.00991 0.00878 AFIX 43 H3A 2 0.535505 1.129300 0.230831 11.00000 -1.20000 AFIX 0 O3 4 0.224701 1.281521 -0.005365 11.00000 0.07819 0.08562 = 0.05800 0.02468 -0.00754 0.03033 C3 1 0.607324 1.290926 0.470685 11.00000 0.03113 0.02584 = 0.04336 0.00182 0.00135 0.00754 AFIX 43 H3 2 0.599320 1.331187 0.499267 11.00000 -1.20000 AFIX 0 N4 3 0.687445 1.110171 0.294982 11.00000 0.02285 0.02197 = 0.04388 0.00863 0.00908 0.00863 AFIX 43 H4 2 0.633040 1.079616 0.293886 11.00000 -1.20000 AFIX 0 N5 3 0.204578 0.945758 0.390100 11.00000 0.03000 0.03892 = 0.07904 0.02158 -0.00118 0.00152 O4 4 0.231453 1.156893 -0.004222 11.00000 0.21168 0.05678 = 0.10066 0.00617 -0.08455 0.02260 C4 1 0.548207 1.252293 0.424022 11.00000 0.03739 0.01820 = 0.04593 0.01644 0.01542 0.01446 O5 4 0.983346 1.002652 0.062820 11.00000 0.06459 0.12506 = 0.05179 0.01798 0.01782 0.05991 C5 1 0.454185 1.255944 0.403873 11.00000 0.02251 0.02942 = 0.04168 0.00732 0.00990 0.01199 N6 3 0.155269 0.898891 0.178480 11.00000 0.03094 0.03284 = 0.05716 0.01343 0.01281 0.00802 O6 4 0.978585 0.987434 0.148783 11.00000 0.04581 0.05326 = 0.05637 0.01680 0.01580 0.02767 C6 1 0.384064 1.175503 0.401605 11.00000 0.01889 0.02833 = 0.04318 0.00601 0.00494 0.01162 N7 3 0.447838 0.762200 0.165534 11.00000 0.03640 0.03062 = 0.07186 0.01387 0.00262 0.00055 O7 4 1.100074 1.153551 0.511119 11.00000 0.05600 0.11150 = 0.06137 0.01245 -0.00116 0.04696 C7 1 0.401367 1.123455 0.432844 11.00000 0.02449 0.03077 = 0.04852 0.01332 0.00095 0.01085 AFIX 43 H7 2 0.454996 1.139114 0.457558 11.00000 -1.20000 AFIX 0 N8 3 0.512265 0.826139 0.406030 11.00000 0.07482 0.03298 = 0.08889 0.00833 0.04117 0.00595 O8 4 1.042986 1.077022 0.425651 11.00000 0.04214 0.04740 = 0.05323 0.00511 0.00469 0.02266 C8 1 0.339962 1.048175 0.427914 11.00000 0.03206 0.03025 = 0.07249 0.02521 0.00434 0.00845 AFIX 43 H8 2 0.353918 1.013281 0.448573 11.00000 -1.20000 AFIX 0 N9 3 -0.155031 0.427389 0.287255 11.00000 0.02591 0.02989 = 0.04598 0.01256 0.00526 0.01283 AFIX 43 H9 2 -0.100071 0.456975 0.288592 11.00000 -1.20000 AFIX 0 N10 3 -0.063565 0.340968 0.187821 11.00000 0.02798 0.02946 = 0.04246 0.00612 0.00192 0.00409 AFIX 43 H10J 2 -0.041738 0.367335 0.221604 11.00000 -1.20000 AFIX 0 C9 1 0.259021 1.023850 0.393275 11.00000 0.02582 0.02606 = 0.06643 0.01727 0.00599 0.00178 C10 1 0.238681 1.077661 0.363996 11.00000 0.02111 0.03687 = 0.05531 0.00857 0.00249 0.00725 AFIX 43 H10 2 0.182921 1.063599 0.341540 11.00000 -1.20000 AFIX 0 N11 3 0.084115 0.316861 0.278894 11.00000 0.02628 0.02471 = 0.04380 0.00607 0.00588 0.00756 AFIX 43 H11G 2 0.089725 0.367622 0.280941 11.00000 -1.20000 AFIX 0 C11 1 0.300920 1.152002 0.368080 11.00000 0.03181 0.02376 = 0.04366 0.01445 0.01273 0.01278 AFIX 43 H11 2 0.286669 1.187215 0.347805 11.00000 -1.20000 AFIX 0 N12 3 -0.021529 0.386671 0.377059 11.00000 0.02372 0.02700 = 0.04514 0.00998 0.00984 0.00586 AFIX 43 H12G 2 -0.020934 0.388441 0.342598 11.00000 -1.20000 AFIX 0 C12 1 0.121115 0.925638 0.376283 11.00000 0.03712 0.02912 = 0.06099 0.01498 0.00798 0.00806 AFIX 43 H12 2 0.093607 0.963483 0.367163 11.00000 -1.20000 AFIX 0 C13 1 0.066756 0.845587 0.374156 11.00000 0.02666 0.02632 = 0.04826 0.00863 0.00607 0.00531 C1 1 0.669651 1.203471 0.421547 11.00000 0.02178 0.03068 = 0.04432 0.01527 0.00539 0.01302 N1 3 0.586400 1.198104 0.393663 11.00000 0.02508 0.02054 = 0.04415 -0.00004 0.00389 0.00970 AFIX 43 H1 2 0.562058 1.165529 0.361892 11.00000 -1.20000 AFIX 0 O1 4 0.397752 1.448148 0.631722 11.00000 0.04281 0.03827 = 0.05265 0.00311 0.01343 0.01410 N2 3 0.435433 1.218276 0.299280 11.00000 0.02391 0.02387 = 0.04408 0.01037 0.00631 0.00496 AFIX 43 H2B 2 0.423175 1.166766 0.297020 11.00000 -1.20000 AFIX 0 O2 4 0.335206 1.314423 0.603298 11.00000 0.04312 0.04053 = 0.05533 0.00719 0.01732 0.01349 C14 1 0.023160 0.781038 0.376915 11.00000 0.02821 0.03952 = 0.04161 0.00481 0.00743 0.01101 C15 1 -0.019591 0.701439 0.381979 11.00000 0.02890 0.02363 = 0.04657 0.00300 0.00842 0.00383 C16 1 0.031387 0.647750 0.386622 11.00000 0.02167 0.03328 = 0.09009 0.02375 0.01640 0.00599 AFIX 43 H16 2 0.094184 0.664764 0.387259 11.00000 -1.20000 AFIX 0 C17 1 -0.009698 0.570554 0.390244 11.00000 0.03203 0.03118 = 0.07974 0.02022 0.01427 0.01169 AFIX 43 H17 2 0.026145 0.535618 0.392072 11.00000 -1.20000 AFIX 0 C18 1 -0.099526 0.542340 0.391309 11.00000 0.02892 0.02058 = 0.04123 0.00729 0.00562 0.00707 C19 1 -0.149605 0.596834 0.389729 11.00000 0.02824 0.02671 = 0.08188 0.00830 0.01346 0.00958 AFIX 43 H19 2 -0.211791 0.580196 0.391455 11.00000 -1.20000 AFIX 0 C20 1 -0.111146 0.673009 0.385779 11.00000 0.03243 0.02924 = 0.08062 0.01170 0.00130 0.00458 AFIX 43 H20 2 -0.147323 0.708009 0.385587 11.00000 -1.20000 AFIX 0 C21 1 0.430502 1.325902 0.444702 11.00000 0.03333 0.02115 = 0.04325 0.00774 0.01277 0.01309 AFIX 23 H21A 2 0.481932 1.374212 0.451649 11.00000 -1.20000 H21B 2 0.379383 1.337840 0.426364 11.00000 -1.20000 AFIX 0 C22 1 0.407161 1.309625 0.500058 11.00000 0.03678 0.02849 = 0.04706 0.00881 0.01134 0.01488 AFIX 23 H22A 2 0.451051 1.286248 0.515442 11.00000 -1.20000 H22B 2 0.347432 1.270862 0.494840 11.00000 -1.20000 AFIX 0 C23 1 0.407849 1.388568 0.540500 11.00000 0.04156 0.04069 = 0.04315 0.00885 0.00519 0.02044 AFIX 23 H23A 2 0.469209 1.424949 0.547887 11.00000 -1.20000 H23B 2 0.369068 1.414505 0.522828 11.00000 -1.20000 AFIX 0 C24 1 0.376853 1.377404 0.593967 11.00000 0.02679 0.04262 = 0.05167 0.00383 0.00700 0.02120 C25 1 0.370315 1.447469 0.685668 11.00000 0.05126 0.04215 = 0.03961 0.00306 0.01484 0.01363 AFIX 23 H25A 2 0.313268 1.405521 0.681960 11.00000 -1.20000 H25B 2 0.360531 1.499384 0.701768 11.00000 -1.20000 AFIX 0 C26 1 0.440335 1.432078 0.723372 11.00000 0.05546 0.06666 = 0.05419 0.01011 0.00782 0.01733 AFIX 137 H26A 2 0.425391 1.441074 0.760643 11.00000 -1.50000 H26B 2 0.498827 1.468353 0.722602 11.00000 -1.50000 H26C 2 0.441980 1.376872 0.711207 11.00000 -1.50000 AFIX 0 C27 1 0.455377 1.276261 0.348311 11.00000 0.02653 0.02495 = 0.03865 0.00170 0.00679 0.01004 C28 1 0.475544 1.349548 0.333841 11.00000 0.03204 0.02106 = 0.04928 0.00710 0.01003 0.00896 AFIX 43 H28 2 0.493140 1.400532 0.358440 11.00000 -1.20000 AFIX 0 C29 1 0.465246 1.334694 0.276414 11.00000 0.04009 0.02710 = 0.04256 0.01524 0.00943 0.01740 AFIX 43 H29 2 0.475485 1.374145 0.255837 11.00000 -1.20000 AFIX 0 C30 1 0.437339 1.251900 0.254655 11.00000 0.02183 0.03136 = 0.03919 0.01066 0.00755 0.01420 C31 1 0.416655 1.204202 0.195699 11.00000 0.01875 0.02854 = 0.05042 0.01268 0.00610 0.01084 C32 1 0.344761 1.122714 0.190148 11.00000 0.02380 0.02570 = 0.04325 0.01716 0.00377 0.00905 C33 1 0.268606 1.120293 0.216905 11.00000 0.02609 0.02539 = 0.05381 0.00944 0.00329 0.01405 AFIX 43 H33 2 0.261847 1.168588 0.237681 11.00000 -1.20000 AFIX 0 C34 1 0.202958 1.049122 0.213766 11.00000 0.01990 0.03419 = 0.05190 0.01534 0.01339 0.00426 AFIX 43 H34 2 0.151492 1.049288 0.231253 11.00000 -1.20000 AFIX 0 C35 1 0.214114 0.976037 0.183938 11.00000 0.02605 0.02740 = 0.04960 0.01071 0.01183 0.00913 C36 1 0.286704 0.979861 0.153473 11.00000 0.04288 0.03234 = 0.06167 0.00415 0.01502 0.01872 AFIX 43 H36 2 0.291287 0.932707 0.129893 11.00000 -1.20000 AFIX 0 C37 1 0.351161 1.051410 0.157561 11.00000 0.02709 0.03242 = 0.03875 0.00718 0.00826 0.01274 AFIX 43 H37 2 0.400500 1.052040 0.137910 11.00000 -1.20000 AFIX 0 C38 1 0.106342 0.884721 0.214619 11.00000 0.06014 0.03042 = 0.06371 0.00840 0.02169 0.01046 AFIX 43 H38 2 0.105534 0.927068 0.244099 11.00000 -1.20000 AFIX 0 C39 1 0.052485 0.806459 0.211895 11.00000 0.04587 0.03146 = 0.06448 0.01960 0.01262 0.00694 C40 1 0.010244 0.737985 0.208020 11.00000 0.03921 0.04471 = 0.05700 0.01348 0.01065 0.01185 C41 1 -0.038909 0.654770 0.202902 11.00000 0.04107 0.02697 = 0.06927 0.01925 0.01677 0.00752 C42 1 -0.110277 0.634093 0.233195 11.00000 0.04511 0.03461 = 0.06527 0.02216 0.01782 0.01789 AFIX 43 H42 2 -0.124672 0.674656 0.258496 11.00000 -1.20000 AFIX 0 C43 1 -0.159332 0.555209 0.226272 11.00000 0.03210 0.03359 = 0.06146 0.01355 0.01216 0.00701 AFIX 43 H43 2 -0.209786 0.542778 0.244777 11.00000 -1.20000 AFIX 0 C44 1 -0.134827 0.492041 0.191471 11.00000 0.01955 0.02943 = 0.05785 0.01905 -0.00132 0.00627 C45 1 -0.063939 0.512481 0.161071 11.00000 0.03421 0.03053 = 0.04669 0.01308 0.01110 0.00964 AFIX 43 H45 2 -0.048350 0.471948 0.136444 11.00000 -1.20000 AFIX 0 C46 1 -0.016578 0.592670 0.167273 11.00000 0.03310 0.04012 = 0.07367 0.02448 0.01482 0.00581 AFIX 43 H46 2 0.031630 0.605632 0.147090 11.00000 -1.20000 AFIX 0 C47 1 0.379482 1.253318 0.159401 11.00000 0.03379 0.03542 = 0.04118 0.01430 0.00694 0.01178 AFIX 23 H47A 2 0.336884 1.276701 0.179085 11.00000 -1.20000 H47B 2 0.429796 1.298061 0.156004 11.00000 -1.20000 AFIX 0 C48 1 0.333357 1.208687 0.102563 11.00000 0.03446 0.03686 = 0.05540 0.01713 0.00377 0.01433 AFIX 23 H48A 2 0.280114 1.165883 0.104920 11.00000 -1.20000 H48B 2 0.374249 1.183767 0.082211 11.00000 -1.20000 AFIX 0 C49 1 0.304870 1.267082 0.071737 11.00000 0.04862 0.04780 = 0.05085 0.02343 0.00583 0.01828 AFIX 23 H49A 2 0.269291 1.295752 0.094411 11.00000 -1.20000 H49B 2 0.359086 1.307115 0.067210 11.00000 -1.20000 AFIX 0 C50 1 0.251800 1.227395 0.017115 11.00000 0.07362 0.06218 = 0.07104 0.02837 -0.01497 0.02572 C51 1 0.167878 1.250642 -0.058899 11.00000 0.09806 0.11268 = 0.06428 0.02103 -0.02537 0.03778 AFIX 23 H51A 2 0.107848 1.218551 -0.055083 11.00000 -1.20000 H51B 2 0.194810 1.216959 -0.084716 11.00000 -1.20000 AFIX 0 C52 1 0.162183 1.324854 -0.079118 11.00000 0.15511 0.16618 = 0.09257 0.06189 0.00495 0.08788 AFIX 137 H52A 2 0.138004 1.308929 -0.117920 11.00000 -1.50000 H52B 2 0.221862 1.362332 -0.073976 11.00000 -1.50000 H52C 2 0.123060 1.350497 -0.058318 11.00000 -1.50000 AFIX 0 C53 1 0.502092 1.188440 0.175680 11.00000 0.03145 0.02193 = 0.03853 0.01202 0.00398 0.00441 C54 1 0.544691 1.204404 0.132628 11.00000 0.02790 0.03160 = 0.04443 0.01691 0.00276 0.01077 AFIX 43 H54 2 0.528238 1.232704 0.107603 11.00000 -1.20000 AFIX 0 C55 1 0.618876 1.171132 0.131463 11.00000 0.02480 0.03870 = 0.04720 0.01749 0.00852 0.01167 AFIX 43 H55 2 0.659459 1.173246 0.105412 11.00000 -1.20000 AFIX 0 C56 1 0.620711 1.135704 0.174722 11.00000 0.02214 0.02538 = 0.04719 0.00803 0.00531 0.00320 C57 1 0.679858 1.085656 0.191234 11.00000 0.02685 0.02980 = 0.04446 0.00946 0.00820 0.01026 C58 1 0.620263 0.997823 0.184668 11.00000 0.02214 0.03105 = 0.04561 0.00829 0.01208 0.01165 C59 1 0.543187 0.966505 0.146496 11.00000 0.02874 0.03248 = 0.04457 0.00292 -0.00082 0.00838 AFIX 43 H59 2 0.527336 0.998417 0.123969 11.00000 -1.20000 AFIX 0 C60 1 0.488732 0.888367 0.140960 11.00000 0.02795 0.03755 = 0.04950 0.00996 0.00316 0.00459 AFIX 43 H60 2 0.435986 0.868741 0.115293 11.00000 -1.20000 AFIX 0 C61 1 0.511200 0.838808 0.172874 11.00000 0.03062 0.02482 = 0.05372 0.01093 0.00452 0.00740 C62 1 0.589732 0.869063 0.209341 11.00000 0.03763 0.02968 = 0.04550 0.01405 0.00555 0.01043 AFIX 43 H62 2 0.606666 0.836464 0.230933 11.00000 -1.20000 AFIX 0 C63 1 0.644472 0.946898 0.214849 11.00000 0.02642 0.02663 = 0.05414 0.00855 0.00321 0.00952 AFIX 43 H63 2 0.698623 0.965501 0.239280 11.00000 -1.20000 AFIX 0 C64 1 0.460689 0.712408 0.189976 11.00000 0.04596 0.05047 = 0.09507 0.03310 -0.01006 -0.00093 AFIX 43 H64 2 0.515113 0.724913 0.213517 11.00000 -1.20000 AFIX 0 C65 1 0.396117 0.635587 0.184239 11.00000 0.03921 0.04634 = 0.06876 0.01789 0.01305 0.01349 C66 1 0.341980 0.573112 0.180607 11.00000 0.03318 0.02838 = 0.06593 0.01586 0.01080 0.00263 C67 1 0.273980 0.498423 0.177291 11.00000 0.03595 0.02822 = 0.05701 0.00676 0.01462 0.00805 C68 1 0.191756 0.479154 0.144271 11.00000 0.03399 0.04566 = 0.06307 0.02667 0.00360 0.01708 AFIX 43 H68 2 0.181036 0.513815 0.122441 11.00000 -1.20000 AFIX 0 C69 1 0.125213 0.408812 0.143359 11.00000 0.02905 0.04573 = 0.05804 0.02373 0.00631 0.00770 AFIX 43 H69 2 0.069861 0.396407 0.120761 11.00000 -1.20000 AFIX 0 C70 1 0.138967 0.356722 0.175108 11.00000 0.02438 0.02298 = 0.05158 0.00331 0.01345 0.00544 C71 1 0.223071 0.375357 0.207021 11.00000 0.03479 0.02957 = 0.05206 0.01250 0.01316 0.01424 AFIX 43 H71 2 0.233958 0.340053 0.228266 11.00000 -1.20000 AFIX 0 C72 1 0.290348 0.444500 0.207939 11.00000 0.02257 0.02924 = 0.05690 0.01179 0.00615 0.00269 AFIX 43 H72 2 0.346824 0.455402 0.228981 11.00000 -1.20000 AFIX 0 C73 1 0.747150 1.083461 0.148544 11.00000 0.03032 0.03129 = 0.04021 0.00503 0.01534 0.01098 AFIX 23 H73A 2 0.712197 1.061503 0.111759 11.00000 -1.20000 H73B 2 0.781367 1.139041 0.150168 11.00000 -1.20000 AFIX 0 C74 1 0.815014 1.034969 0.154569 11.00000 0.03094 0.02926 = 0.04817 0.01145 0.01009 0.01196 AFIX 23 H74A 2 0.859658 1.062468 0.187252 11.00000 -1.20000 H74B 2 0.783557 0.981392 0.158914 11.00000 -1.20000 AFIX 0 C75 1 0.861397 1.027512 0.103387 11.00000 0.02787 0.04199 = 0.04894 0.00318 0.00699 0.01193 AFIX 23 H75A 2 0.818736 0.988596 0.073004 11.00000 -1.20000 H75B 2 0.876210 1.079661 0.093539 11.00000 -1.20000 AFIX 0 C76 1 0.945937 1.001802 0.108315 11.00000 0.05110 0.05855 = 0.04315 0.00833 0.00928 0.02911 C77 1 1.085647 1.000358 0.063515 11.00000 0.09860 0.11944 = 0.06280 0.01873 0.01119 0.08150 AFIX 23 H77A 2 1.116941 1.028751 0.037754 11.00000 -1.20000 H77B 2 1.120116 1.020466 0.100503 11.00000 -1.20000 AFIX 0 C78 1 1.064954 0.918931 0.045713 11.00000 0.08699 0.10729 = 0.11218 0.03804 0.00400 0.02352 AFIX 137 H78A 2 1.120036 0.902981 0.044072 11.00000 -1.50000 H78B 2 1.030112 0.902065 0.009324 11.00000 -1.50000 H78C 2 1.029962 0.893710 0.071054 11.00000 -1.50000 AFIX 0 C79 1 0.727656 1.124181 0.248723 11.00000 0.02652 0.02443 = 0.04395 0.01510 0.01695 0.01139 C80 1 0.811072 1.177927 0.268790 11.00000 0.02272 0.02357 = 0.05230 0.01068 0.01095 0.00631 AFIX 43 H80 2 0.853996 1.199530 0.247382 11.00000 -1.20000 AFIX 0 C81 1 0.821122 1.194785 0.325637 11.00000 0.01419 0.02581 = 0.05316 0.00419 0.00057 -0.00271 AFIX 43 H81 2 0.871991 1.230610 0.349064 11.00000 -1.20000 AFIX 0 C82 1 0.745651 1.151390 0.342978 11.00000 0.02610 0.01890 = 0.04493 0.00660 -0.00336 0.01554 C83 1 0.722952 1.144940 0.400196 11.00000 0.02648 0.01903 = 0.04726 0.00659 0.00580 0.01213 C84 1 0.668637 1.058917 0.400033 11.00000 0.02119 0.02507 = 0.04448 0.01043 0.00042 0.00809 C85 1 0.683195 0.991592 0.366704 11.00000 0.03151 0.02401 = 0.05052 0.00852 0.01307 0.01380 AFIX 43 H85 2 0.727764 0.998723 0.343321 11.00000 -1.20000 AFIX 0 C86 1 0.633676 0.913700 0.366879 11.00000 0.04770 0.03117 = 0.04892 0.00996 0.01214 0.01989 AFIX 43 H86 2 0.644394 0.869154 0.343531 11.00000 -1.20000 AFIX 0 C87 1 0.568292 0.902242 0.401802 11.00000 0.03941 0.01933 = 0.06783 0.01026 0.01879 0.00212 C88 1 0.557426 0.969181 0.438280 11.00000 0.04244 0.03290 = 0.05804 0.01876 0.02228 0.00949 AFIX 43 H88 2 0.516678 0.962000 0.463976 11.00000 -1.20000 AFIX 0 C89 1 0.605947 1.045619 0.436893 11.00000 0.04215 0.02190 = 0.04883 0.00540 0.00783 0.01492 AFIX 43 H89 2 0.596795 1.090018 0.461290 11.00000 -1.20000 AFIX 0 C90 1 0.507906 0.762745 0.373839 11.00000 0.03574 0.03422 = 0.07919 0.02108 0.02768 0.00996 AFIX 43 H90 2 0.546717 0.763433 0.346773 11.00000 -1.20000 AFIX 0 C91 1 0.447674 0.688778 0.375280 11.00000 0.04068 0.03146 = 0.05643 0.00133 0.00697 0.01479 C92 1 0.393982 0.625291 0.375851 11.00000 0.02785 0.03452 = 0.04488 0.00576 0.00521 0.01324 C93 1 0.328373 0.553651 0.379068 11.00000 0.03012 0.02539 = 0.04882 0.01007 0.00353 0.00707 C94 1 0.334061 0.476576 0.354788 11.00000 0.03029 0.03708 = 0.04391 0.00881 0.00435 0.01554 AFIX 43 H94 2 0.384430 0.471219 0.337380 11.00000 -1.20000 AFIX 0 C95 1 0.267406 0.408955 0.356025 11.00000 0.02994 0.02671 = 0.05007 0.00724 0.00386 0.01411 AFIX 43 H95 2 0.272597 0.358059 0.339072 11.00000 -1.20000 AFIX 0 C96 1 0.191488 0.414184 0.382119 11.00000 0.02585 0.02994 = 0.04507 0.01421 -0.00291 0.01093 C97 1 0.187347 0.490244 0.408470 11.00000 0.02655 0.02573 = 0.04896 0.00775 0.00668 0.01019 AFIX 43 H97 2 0.138600 0.495121 0.427687 11.00000 -1.20000 AFIX 0 C98 1 0.253905 0.558804 0.406809 11.00000 0.03089 0.02317 = 0.05067 0.00390 0.00415 0.01059 AFIX 43 H98 2 0.249268 0.609588 0.424493 11.00000 -1.20000 AFIX 0 C99 1 0.810316 1.169787 0.441020 11.00000 0.03001 0.02830 = 0.04112 0.00327 0.00092 0.00843 AFIX 23 H99A 2 0.840143 1.226629 0.443310 11.00000 -1.20000 H99B 2 0.793317 1.165950 0.477459 11.00000 -1.20000 AFIX 0 C100 1 0.879482 1.123634 0.429683 11.00000 0.03821 0.03654 = 0.04569 0.00672 0.00318 0.01825 AFIX 23 H10A 2 0.850242 1.065818 0.423605 11.00000 -1.20000 H10B 2 0.904901 1.133344 0.396268 11.00000 -1.20000 AFIX 0 C101 1 0.953567 1.150023 0.477593 11.00000 0.03666 0.04597 = 0.04553 0.00900 0.00592 0.02253 AFIX 23 H10C 2 0.974706 1.208950 0.487202 11.00000 -1.20000 H10D 2 0.928311 1.133097 0.509323 11.00000 -1.20000 AFIX 0 C102 1 1.033213 1.118343 0.468311 11.00000 0.04254 0.05411 = 0.05263 0.01527 0.00134 0.02831 C103 1 1.189050 1.135749 0.509287 11.00000 0.06249 0.06705 = 0.08850 0.02508 0.02965 0.03120 AFIX 23 H10E 2 1.208715 1.136007 0.473044 11.00000 -1.20000 H10F 2 1.235160 1.175532 0.537452 11.00000 -1.20000 AFIX 0 C104 1 1.173387 1.058351 0.519787 11.00000 0.08864 0.08685 = 0.09420 0.03329 0.00139 -0.00422 AFIX 137 H10G 2 1.223626 1.037340 0.510913 11.00000 -1.50000 H10H 2 1.118496 1.022783 0.497251 11.00000 -1.50000 H10I 2 1.167282 1.061779 0.558406 11.00000 -1.50000 AFIX 0 C105 1 -0.148870 0.453072 0.390565 11.00000 0.02546 0.02368 = 0.04788 0.01295 0.01486 0.01098 C106 1 -0.194904 0.410970 0.332779 11.00000 0.02889 0.02412 = 0.04556 0.01108 0.00926 0.01454 C107 1 -0.279619 0.360781 0.313191 11.00000 0.02335 0.02281 = 0.06271 0.01757 0.01281 0.00474 AFIX 43 H107 2 -0.322262 0.338598 0.334557 11.00000 -1.20000 AFIX 0 C108 1 -0.291815 0.348097 0.255038 11.00000 0.01913 0.02451 = 0.06043 0.01058 0.00557 0.00632 AFIX 43 H108 2 -0.344086 0.316115 0.231106 11.00000 -1.20000 AFIX 0 C109 1 -0.214206 0.390528 0.239693 11.00000 0.03398 0.02639 = 0.05104 0.01145 0.00941 0.01496 C110 1 -0.191916 0.403770 0.184037 11.00000 0.02419 0.02497 = 0.05196 0.00740 0.00251 0.01059 C111 1 -0.276755 0.391328 0.144147 11.00000 0.02727 0.03808 = 0.06552 0.01414 0.00332 0.00687 AFIX 137 H11A 2 -0.318732 0.339477 0.142830 11.00000 -1.50000 H11B 2 -0.260661 0.392990 0.107650 11.00000 -1.50000 H11C 2 -0.304642 0.433633 0.156678 11.00000 -1.50000 AFIX 0 C112 1 -0.140114 0.345928 0.158658 11.00000 0.02441 0.02930 = 0.05051 0.01422 -0.00204 0.00190 C113 1 -0.153912 0.295697 0.107564 11.00000 0.02772 0.03801 = 0.04955 0.01260 -0.00160 0.00178 AFIX 43 H113 2 -0.201519 0.286535 0.079333 11.00000 -1.20000 AFIX 0 C114 1 -0.080184 0.259120 0.105497 11.00000 0.03532 0.03493 = 0.04750 0.00072 0.00404 0.01017 AFIX 43 H114 2 -0.071349 0.222219 0.075018 11.00000 -1.20000 AFIX 0 C115 1 -0.026285 0.286972 0.154738 11.00000 0.02618 0.02202 = 0.04513 0.00344 0.00693 0.00445 C116 1 0.063839 0.278170 0.174017 11.00000 0.02305 0.02697 = 0.04712 0.00275 0.00325 0.00563 C117 1 0.083905 0.209692 0.131669 11.00000 0.03415 0.03109 = 0.05569 0.00299 0.00977 0.00940 AFIX 137 H11D 2 0.037468 0.159691 0.128731 11.00000 -1.50000 H11E 2 0.142003 0.203688 0.143808 11.00000 -1.50000 H11F 2 0.084791 0.222881 0.095991 11.00000 -1.50000 AFIX 0 C118 1 0.067928 0.260000 0.229836 11.00000 0.01831 0.03045 = 0.05705 0.00253 0.00855 0.00822 C119 1 0.058385 0.187460 0.244765 11.00000 0.03136 0.02186 = 0.05347 0.00961 0.00416 0.01297 AFIX 43 H119 2 0.044514 0.136535 0.220311 11.00000 -1.20000 AFIX 0 C120 1 0.073040 0.202927 0.303065 11.00000 0.03071 0.02725 = 0.06854 0.02077 0.00989 0.01384 AFIX 43 H120 2 0.071211 0.164022 0.323705 11.00000 -1.20000 AFIX 0 C121 1 0.090596 0.285327 0.324676 11.00000 0.02443 0.02597 = 0.04990 0.01279 0.00763 0.00936 C122 1 0.116804 0.337227 0.382077 11.00000 0.02991 0.02611 = 0.04365 0.01628 0.00813 0.01245 C123 1 0.154546 0.290384 0.419550 11.00000 0.03391 0.03376 = 0.06651 0.01628 0.00594 0.01537 AFIX 137 H12A 2 0.107907 0.242273 0.420586 11.00000 -1.50000 H12B 2 0.173934 0.324252 0.456531 11.00000 -1.50000 H12C 2 0.205371 0.275369 0.404940 11.00000 -1.50000 AFIX 0 C124 1 0.036310 0.357874 0.406063 11.00000 0.03038 0.02606 = 0.04701 0.01612 0.00556 0.01139 C125 1 0.014226 0.367083 0.458231 11.00000 0.03868 0.02692 = 0.04549 0.01538 0.01081 0.01319 AFIX 43 H125 2 0.042748 0.353146 0.487635 11.00000 -1.20000 AFIX 0 C126 1 -0.057670 0.400594 0.460774 11.00000 0.04038 0.02975 = 0.04370 0.01061 0.01031 0.01285 AFIX 43 H126 2 -0.085594 0.412974 0.492176 11.00000 -1.20000 AFIX 0 C127 1 -0.080829 0.412468 0.410057 11.00000 0.02645 0.02281 = 0.05191 0.00824 0.01521 0.00703 C128 1 -0.220149 0.450584 0.430865 11.00000 0.02851 0.03480 = 0.06417 0.02098 0.01345 0.00782 AFIX 137 H12D 2 -0.248346 0.395195 0.431722 11.00000 -1.50000 H12E 2 -0.265582 0.474054 0.418555 11.00000 -1.50000 H12F 2 -0.191078 0.480948 0.467512 11.00000 -1.50000 AFIX 0 mole 3 PART -1 10.5 CL1R 5 0.653659 -0.038654 -0.002392 10.50000 0.06723 0.10569 = 0.08139 -0.00535 -0.00242 0.04475 CL2R 5 0.300624 -0.103355 0.006742 10.50000 0.07269 0.08059 = 0.05591 0.00453 0.01112 0.01864 CL3R 5 0.662867 0.138592 -0.012263 10.50000 0.06677 0.08287 = 0.05432 0.00340 0.00113 0.00219 simu 0.01 c1r > C6r AFIX 66 C1R 1 0.404781 0.042611 -0.003008 10.50000 0.06642 0.05849 = 0.04045 -0.00948 0.00152 0.02456 AFIX 43 H1R 2 0.351831 0.058893 -0.002973 10.50000 -1.20000 AFIX 65 C2R 1 0.401926 -0.034297 0.000829 10.50000 0.06794 0.05614 = 0.04243 -0.00701 0.00124 0.02628 C3R 1 0.479400 -0.058120 0.000778 10.50000 0.06670 0.05445 = 0.04553 -0.00467 -0.00339 0.02785 AFIX 43 H3R 2 0.477448 -0.110683 0.003401 10.50000 -1.20000 AFIX 65 C4R 1 0.559731 -0.005034 -0.003110 10.50000 0.06773 0.05468 = 0.04623 -0.00635 -0.00789 0.02627 C5R 1 0.562587 0.071875 -0.006947 10.50000 0.07119 0.06132 = 0.04281 -0.00551 -0.00660 0.02143 C6R 1 0.485114 0.095698 -0.006896 10.50000 0.06933 0.05983 = 0.04065 -0.00833 0.00209 0.02222 AFIX 43 H6R 2 0.487066 0.148262 -0.009519 10.50000 -1.20000 AFIX 0 PART 0 simu 0.01 F1a > C6a F1A 6 0.193846 0.666251 0.289703 11.00000 0.07017 0.06606 = 0.12376 0.03423 0.02979 0.00075 F2A 6 0.277478 0.778471 0.392287 11.00000 0.08290 0.09520 = 0.13101 0.07538 0.05262 0.05352 C1A 1 0.363369 0.895372 0.291207 11.00000 0.05428 0.06139 = 0.08564 0.01282 0.00241 0.02597 C2A 1 0.349307 0.871746 0.341239 11.00000 0.07010 0.07619 = 0.09287 0.01945 0.00564 0.03463 AFIX 43 H2A 2 0.379273 0.907281 0.374712 11.00000 -1.20000 AFIX 0 C3A 1 0.292553 0.797666 0.341936 11.00000 0.06395 0.08510 = 0.09828 0.02432 0.02005 0.03658 C4A 1 0.252699 0.747397 0.291427 11.00000 0.07166 0.07988 = 0.10112 0.02690 0.01752 0.02893 C5A 1 0.263463 0.767137 0.240424 11.00000 0.08269 0.08208 = 0.10081 0.02324 0.01181 0.02457 AFIX 43 H5A 2 0.233104 0.732045 0.206886 11.00000 -1.20000 AFIX 0 C6A 1 0.324431 0.845098 0.243240 11.00000 0.07087 0.08215 = 0.09113 0.02116 0.00881 0.02825 AFIX 43 H6A 2 0.336972 0.860784 0.210375 11.00000 -1.20000 AFIX 0 C7A 1 0.425488 0.980957 0.291876 11.00000 0.03728 0.09389 = 0.05183 0.00042 -0.00019 0.03785 N1A 3 0.466373 1.034449 0.294507 11.00000 0.03784 0.07711 = 0.05724 0.00914 0.00575 0.02424 AFIX 66 PART 1 10.5 simu 0.01 c1s > Cl3s C1S 1 0.446949 0.542325 0.056596 10.50000 0.12300 0.07172 = 0.13180 0.03207 0.06620 0.04345 C2S 1 0.513682 0.544620 0.096757 10.50000 0.13559 0.07437 = 0.14989 0.04087 0.07589 0.05202 C3S 1 0.588609 0.610269 0.112069 10.50000 0.12944 0.06294 = 0.14968 0.05244 0.09705 0.04809 AFIX 43 H3S 2 0.634218 0.611837 0.139516 10.50000 -1.20000 AFIX 65 C4S 1 0.596802 0.673624 0.087221 10.50000 0.12901 0.05969 = 0.14111 0.04938 0.08377 0.04591 AFIX 43 H4S 2 0.648011 0.718492 0.097686 10.50000 -1.20000 AFIX 65 C5S 1 0.530070 0.671330 0.047061 10.50000 0.12498 0.06104 = 0.13327 0.03318 0.07854 0.04627 C6S 1 0.455143 0.605682 0.031748 10.50000 0.12227 0.06416 = 0.13064 0.02591 0.07040 0.04969 AFIX 43 H6S 2 0.409534 0.604114 0.004300 10.50000 -1.20000 AFIX 0 CL1S 5 0.507701 0.461174 0.118613 10.50000 0.20400 0.14634 = 0.23839 0.02991 0.03863 0.07561 CL2S 5 0.349804 0.462327 0.032299 10.50000 0.07357 0.08164 = 0.09148 0.02581 0.02115 0.03208 CL3S 5 0.537300 0.754742 0.015125 10.50000 0.16474 0.09368 = 0.12334 0.05392 0.07218 0.06040 PARt 1 10.5 simu 0.01 f1u > C6u F1U 6 0.713529 0.735033 0.257199 10.50000 0.09907 0.13629 = 0.22422 0.05811 0.02094 0.04949 F2U 6 0.776852 0.807222 0.177969 10.50000 0.12419 0.16740 = 0.14606 0.03463 -0.00039 0.04070 C1U 1 0.782542 0.803813 0.271908 10.50000 0.07469 0.11872 = 0.14445 0.06619 0.03211 0.05891 C2U 1 0.818242 0.836082 0.326417 10.50000 0.07512 0.12146 = 0.13668 0.06808 0.03372 0.06275 AFIX 43 H2U 2 0.798168 0.810724 0.354470 10.50000 -1.20000 AFIX 0 C3U 1 0.887017 0.909784 0.337523 10.50000 0.06798 0.12537 = 0.13172 0.06019 0.03883 0.06379 AFIX 43 H3U 2 0.914096 0.934010 0.374093 10.50000 -1.20000 AFIX 0 C4U 1 0.915117 0.946602 0.297037 10.50000 0.07066 0.12365 = 0.12691 0.06405 0.03917 0.05644 AFIX 43 H4U 2 0.958995 0.996871 0.305980 10.50000 -1.20000 AFIX 0 C5U 1 0.879928 0.910942 0.243375 10.50000 0.07287 0.12045 = 0.12685 0.06607 0.03432 0.05632 AFIX 43 H5U 2 0.899830 0.935620 0.214991 10.50000 -1.20000 AFIX 0 C6U 1 0.814203 0.837546 0.231590 10.50000 0.07790 0.12304 = 0.13113 0.06601 0.02819 0.05722 PARt 2 10.5 same 0.005 f1u > C6u simu 0.01 f1u' > C6u' F1U' 6 0.723975 0.735048 0.283902 10.50000 0.08368 0.05702 = 0.07744 0.03231 0.03168 0.01767 F2U' 6 0.753908 0.756040 0.183265 10.50000 0.09727 0.07413 = 0.05849 0.00318 0.00911 0.02982 C1U' 1 0.784756 0.803621 0.280033 10.50000 0.05369 0.04166 = 0.05958 0.01224 0.01753 0.02787 C2U' 1 0.831587 0.859564 0.326786 10.50000 0.05736 0.04808 = 0.06002 0.01597 0.01607 0.02891 AFIX 43 H2U' 2 0.824726 0.851381 0.362308 10.50000 -1.20000 AFIX 0 C3U' 1 0.890669 0.930122 0.317976 10.50000 0.05094 0.04754 = 0.06053 0.01669 0.01415 0.03757 AFIX 43 H3U' 2 0.921054 0.971917 0.348549 10.50000 -1.20000 AFIX 0 C4U' 1 0.904668 0.939105 0.266591 10.50000 0.04992 0.05395 = 0.06534 0.02050 0.01328 0.03260 AFIX 43 H4U' 2 0.945696 0.986084 0.262076 10.50000 -1.20000 AFIX 0 C5U' 1 0.859650 0.880474 0.221413 10.50000 0.04742 0.05636 = 0.06350 0.01986 0.01558 0.02916 AFIX 43 H5U' 2 0.869976 0.885981 0.185726 10.50000 -1.20000 AFIX 0 C6U' 1 0.798385 0.812645 0.229306 10.50000 0.05285 0.05153 = 0.05219 0.01410 0.01029 0.02834 PART 0 PART 1 10.5 simu 0.01 f1t > C6t F1T 6 0.979136 0.447702 1.039058 10.50000 0.12131 0.09947 = 0.05217 0.00442 0.03161 0.01192 F2T 6 0.843423 0.474403 1.013337 10.50000 0.18533 0.09244 = 0.13212 0.02418 0.06440 0.06369 AFIX 66 C1T 1 0.919863 0.384429 0.995621 10.50000 0.13236 0.05943 = 0.06368 0.03231 0.03811 0.02283 C2T 1 0.931751 0.312574 0.968790 10.50000 0.13360 0.06249 = 0.07304 0.03221 0.03769 0.02802 AFIX 43 H2T 2 0.984309 0.298914 0.978628 10.50000 -1.20000 AFIX 65 C3T 1 0.866739 0.260705 0.927565 10.50000 0.13201 0.04950 = 0.07187 0.03014 0.04310 0.02321 AFIX 43 H3T 2 0.874864 0.211595 0.909228 10.50000 -1.20000 AFIX 65 C4T 1 0.789838 0.280691 0.913170 10.50000 0.13302 0.05118 = 0.07358 0.03683 0.03626 0.01200 AFIX 43 H4T 2 0.745406 0.245241 0.884995 10.50000 -1.20000 AFIX 65 C5T 1 0.777949 0.352546 0.940000 10.50000 0.13370 0.05645 = 0.07986 0.03523 0.03992 0.03143 AFIX 43 H5T 2 0.725390 0.366205 0.930162 10.50000 -1.20000 AFIX 65 C6T 1 0.842960 0.404415 0.981225 10.50000 0.14054 0.05330 = 0.07413 0.03171 0.05098 0.03327 AFIX 0 PART 2 10.5 same 0.005 f1t > c6t simu 0.01 f1t' > C6t' F1T' 6 0.995920 0.295049 0.986355 10.50000 0.07885 0.15461 = 0.14068 0.06128 0.02715 0.07857 F2T' 6 0.993488 0.423552 1.030794 10.50000 0.07217 0.09797 = 0.11720 0.02690 -0.02292 0.00219 C1T' 1 0.918422 0.316376 0.965352 10.50000 0.06899 0.09207 = 0.11089 0.02854 0.00873 0.04489 C2T' 1 0.845755 0.271062 0.926727 10.50000 0.07346 0.07870 = 0.10676 0.02053 0.01329 0.03991 AFIX 43 H2T' 2 0.846489 0.221014 0.905224 10.50000 -1.20000 AFIX 0 C3T' 1 0.771867 0.299048 0.919558 10.50000 0.07596 0.08127 = 0.09988 0.02297 0.00068 0.02517 AFIX 43 H3T' 2 0.720529 0.266562 0.894996 10.50000 -1.20000 AFIX 0 C4T' 1 0.773345 0.374581 0.948393 10.50000 0.07506 0.08018 = 0.10495 0.02775 -0.00210 0.03433 AFIX 43 H4T' 2 0.725592 0.395934 0.940937 10.50000 -1.20000 AFIX 0 C5T' 1 0.844817 0.418781 0.988144 10.50000 0.07941 0.07635 = 0.09864 0.02026 0.00375 0.02990 AFIX 43 H5T' 2 0.842782 0.467521 1.010910 10.50000 -1.20000 AFIX 0 C6T' 1 0.919244 0.391627 0.994560 10.50000 0.07071 0.08352 = 0.10052 0.02214 -0.00146 0.02700 PART 0 O1W 4 0.072700 0.487429 0.276401 11.00000 0.08323 0.03604 = 0.06335 0.00900 0.00498 0.01099 dfix 0.83 0.005 o1w h1w o1w h2w dfix 1.35 0.01 h1w h2w H1W 2 0.111017 0.530140 0.290907 11.00000 -1.50000 H2W 2 0.063432 0.484582 0.243190 11.00000 -1.50000 PART 2 10.5 simu 0.01 c1s' > Cl3' AFIX 66 C1S' 1 0.445034 0.616754 0.021079 10.50000 0.05735 0.07012 = 0.08086 0.03259 0.01145 0.02633 C2S' 1 0.521876 0.644418 0.058898 10.50000 0.05972 0.08406 = 0.09324 0.02814 0.01091 0.01823 C3S' 1 0.544294 0.594780 0.089677 10.50000 0.06703 0.08414 = 0.09240 0.02990 0.00681 0.02931 AFIX 43 H3S' 2 0.596812 0.613687 0.115524 10.50000 -1.20000 AFIX 65 C4S' 1 0.489870 0.517477 0.082636 10.50000 0.05790 0.07736 = 0.08205 0.03815 -0.00244 0.03931 C5S' 1 0.413028 0.489811 0.044817 10.50000 0.05527 0.08116 = 0.09497 0.02374 0.00750 0.02563 AFIX 43 H5S' 2 0.375832 0.436978 0.040006 10.50000 -1.20000 AFIX 65 C6S' 1 0.390609 0.539449 0.014038 10.50000 0.05697 0.07499 = 0.08870 0.02710 0.01628 0.02088 AFIX 43 H6S' 2 0.338091 0.520541 -0.011809 10.50000 -1.20000 AFIX 0 CL1' 5 0.504862 0.455687 0.121433 10.50000 0.04328 0.05961 = 0.04778 0.02924 -0.01161 0.00526 CL2' 5 0.420611 0.681742 -0.017019 10.50000 0.11219 0.08625 = 0.09205 0.04000 -0.00870 0.01571 CL3' 5 0.593060 0.737649 0.067202 10.50000 0.11290 0.13036 = 0.13050 0.01790 0.03316 0.02283 PART 0 HKLF 4 REM CM20R27_1-6-1c in P-1 REM wR2 = 0.342490, GooF = S = 1.04253, Restrained GooF = 1.04250 for all data REM R1 = 0.127888 for 9691 Fo > 4sig(Fo) and 0.228172 for all 20431 data REM 1929 parameters refined using 446 restraints END WGHT 0.1370 26.2739 REM Highest difference peak 1.200, deepest hole -0.636, 1-sigma level 0.091 Q1 1 0.6325 0.6307 0.1463 11.00000 0.05 1.20 Q2 1 1.0543 1.0941 0.5223 11.00000 0.05 0.99 Q3 1 1.1445 1.0170 0.0595 11.00000 0.05 0.62 Q4 1 0.9485 0.9466 0.0598 11.00000 0.05 0.51 Q5 1 0.1262 0.5563 0.2673 11.00000 0.05 0.50 Q6 1 1.0398 0.9511 0.0613 11.00000 0.05 0.46 Q7 1 0.4210 1.3697 0.0726 11.00000 0.05 0.43 Q8 1 0.4547 0.7552 0.0287 11.00000 0.05 0.41 Q9 1 0.5156 0.1983 -0.0117 11.00000 0.05 0.38 Q10 1 0.7095 0.4387 0.9520 11.00000 0.05 0.34 Q11 1 0.4906 0.4161 0.0606 11.00000 0.05 0.33 Q12 1 1.1145 1.0842 0.5174 11.00000 0.05 0.33 Q13 1 -0.0981 0.6567 0.3313 11.00000 0.05 0.32 Q14 1 0.7160 0.7305 0.2080 11.00000 0.05 0.32 Q15 1 0.6557 0.6017 0.1970 11.00000 0.05 0.32 Q16 1 0.9389 1.0493 0.4061 11.00000 0.05 0.32 Q17 1 0.5753 0.9967 0.1996 11.00000 0.05 0.32 Q18 1 0.8226 0.2682 0.8990 11.00000 0.05 0.31 Q19 1 0.3417 0.5761 0.4489 11.00000 0.05 0.31 Q20 1 0.1616 0.6138 0.2701 11.00000 0.05 0.31 Q21 1 0.0696 0.2447 0.1681 11.00000 0.05 0.30 Q22 1 -0.1308 0.5754 0.3400 11.00000 0.05 0.30 Q23 1 0.2244 0.9558 0.4386 11.00000 0.05 0.30 Q24 1 0.2629 1.2489 -0.0994 11.00000 0.05 0.30 Q25 1 0.3427 0.5520 0.4232 11.00000 0.05 0.30 Q26 1 0.3313 1.3131 0.0002 11.00000 0.05 0.30 Q27 1 1.2166 1.1853 0.5605 11.00000 0.05 0.30 Q28 1 0.0071 0.6824 0.2658 11.00000 0.05 0.30 Q29 1 0.0936 0.2893 0.2167 11.00000 0.05 0.30 Q30 1 0.3028 1.1889 -0.0199 11.00000 0.05 0.29 Q31 1 0.2958 0.4474 -0.0283 11.00000 0.05 0.29 Q32 1 0.1333 1.3482 0.0089 11.00000 0.05 0.29 Q33 1 0.6453 0.1160 -0.0571 11.00000 0.05 0.29 Q34 1 1.1793 1.0390 0.0280 11.00000 0.05 0.29 Q35 1 0.7159 0.6474 0.1833 11.00000 0.05 0.29 Q36 1 0.2828 0.5007 0.2158 11.00000 0.05 0.28 Q37 1 0.0482 0.3870 0.0694 11.00000 0.05 0.28 Q38 1 0.4447 0.7880 0.2372 11.00000 0.05 0.28 Q39 1 -0.2175 0.4148 0.3305 11.00000 0.05 0.28 Q40 1 0.5804 0.8694 0.1287 11.00000 0.05 0.28 Q41 1 0.4664 0.7440 0.2460 11.00000 0.05 0.28 Q42 1 0.4959 0.7526 0.2522 11.00000 0.05 0.28 Q43 1 0.8466 0.8683 0.2839 11.00000 0.05 0.28 Q44 1 0.7472 1.1517 0.4423 11.00000 0.05 0.28 Q45 1 0.0854 0.5162 0.3226 11.00000 0.05 0.28 Q46 1 0.5393 0.1732 -0.0451 11.00000 0.05 0.28 Q47 1 0.2489 0.6687 0.3559 11.00000 0.05 0.28 Q48 1 0.4963 1.1609 0.5119 11.00000 0.05 0.28 Q49 1 -0.1795 0.4316 0.3597 11.00000 0.05 0.27 Q50 1 0.1752 0.6021 0.2289 11.00000 0.05 0.27 Q51 1 0.1961 1.1193 0.0456 11.00000 0.05 0.27 Q52 1 0.2243 0.6609 0.3457 11.00000 0.05 0.27 Q53 1 0.3705 1.2909 0.0430 11.00000 0.05 0.27 Q54 1 0.4270 0.7976 0.0479 11.00000 0.05 0.27 Q55 1 -0.2158 0.4934 0.4764 11.00000 0.05 0.27 Q56 1 0.3572 0.4462 0.2725 11.00000 0.05 0.27 Q57 1 0.5617 0.7029 -0.0328 11.00000 0.05 0.27 Q58 1 0.4995 0.7836 0.3411 11.00000 0.05 0.27 Q59 1 0.5183 0.7158 0.4199 11.00000 0.05 0.27 Q60 1 0.1442 0.6479 0.2394 11.00000 0.05 0.27 Q61 1 0.8239 0.3974 0.9106 11.00000 0.05 0.27 Q62 1 0.5059 0.5949 0.0019 11.00000 0.05 0.27 Q63 1 0.0756 0.2852 0.2400 11.00000 0.05 0.26 Q64 1 1.0162 0.3630 1.0095 11.00000 0.05 0.26 Q65 1 0.9783 1.0576 0.3913 11.00000 0.05 0.26 Q66 1 0.8100 1.2302 0.3280 11.00000 0.05 0.26 Q67 1 -0.2037 0.4251 0.3416 11.00000 0.05 0.26 Q68 1 -0.1963 0.5099 0.5040 11.00000 0.05 0.26 Q69 1 0.7198 1.0985 0.1821 11.00000 0.05 0.26 Q70 1 0.8153 1.2080 0.2825 11.00000 0.05 0.26 Q71 1 0.3050 1.1343 0.2957 11.00000 0.05 0.26 Q72 1 0.6807 1.2154 0.1363 11.00000 0.05 0.26 Q73 1 0.2786 1.0421 0.4332 11.00000 0.05 0.26 Q74 1 0.2561 0.9169 0.2948 11.00000 0.05 0.26 Q75 1 0.3181 1.0417 0.3954 11.00000 0.05 0.26 Q76 1 0.7391 1.1029 0.2414 11.00000 0.05 0.25 Q77 1 0.1792 0.3702 0.2808 11.00000 0.05 0.25 Q78 1 0.6410 0.8314 0.0073 11.00000 0.05 0.25 Q79 1 0.3524 1.3481 0.0509 11.00000 0.05 0.25 Q80 1 0.4042 0.6642 -0.0818 11.00000 0.05 0.25 Q81 1 0.3398 1.2612 0.0296 11.00000 0.05 0.25 Q82 1 0.3056 1.0427 0.4794 11.00000 0.05 0.25 Q83 1 0.5321 1.0748 0.2816 11.00000 0.05 0.25 Q84 1 0.3857 -0.0634 -0.0585 11.00000 0.05 0.25 Q85 1 -0.0956 0.3094 0.0972 11.00000 0.05 0.25 Q86 1 0.3829 0.4950 0.2669 11.00000 0.05 0.25 Q87 1 0.5240 1.4450 0.5467 11.00000 0.05 0.25 Q88 1 0.0567 0.7789 0.2730 11.00000 0.05 0.25 Q89 1 0.1848 0.4929 0.1193 11.00000 0.05 0.25 Q90 1 0.3192 0.4630 0.2509 11.00000 0.05 0.25 Q91 1 0.6587 1.1269 0.2005 11.00000 0.05 0.25 Q92 1 0.1162 1.1626 -0.0444 11.00000 0.05 0.25 Q93 1 0.8562 0.3505 0.9197 11.00000 0.05 0.24 Q94 1 0.2026 1.2159 -0.1256 11.00000 0.05 0.24 Q95 1 0.3662 0.9373 0.1822 11.00000 0.05 0.24 Q96 1 0.1330 0.9234 0.4397 11.00000 0.05 0.24 Q97 1 0.2018 0.9011 0.2518 11.00000 0.05 0.24 Q98 1 0.1400 0.9413 0.2827 11.00000 0.05 0.24 Q99 1 0.2058 0.6448 0.3322 11.00000 0.05 0.24 Q100 1 0.2417 1.0693 0.4079 11.00000 0.05 0.24 ; _shelx_res_checksum 25486 _shelx_hkl_file ; 0 0 -3 25.29 1.51 0 0 4 254.75 15.05 0 0 -4 274.93 15.05 0 0 -5 2521.16 143.12 0 0 5 2522.08 143.12 0 0 -6 90.16 4.99 0 0 6 81.27 4.97 0 0 7 203.90 11.59 0 0 -7 201.29 11.61 0 0 8 103.77 6.01 0 0 9 237.04 13.55 0 0 10 368.27 20.99 0 0 11 91.02 5.39 0 0 12 0.49 1.24 0 0 13 97.72 5.73 0 0 13 96.07 5.72 0 0 14 7.22 1.34 0 0 14 7.50 1.37 0 0 15 16.54 1.75 0 0 15 19.09 1.72 0 0 16 9.86 1.57 0 0 16 8.35 1.58 0 0 17 10.42 1.61 0 0 17 9.63 1.72 0 0 18 24.80 2.23 0 0 18 23.77 2.12 0 0 19 0.26 1.75 0 0 19 0.27 1.62 0 0 20 -0.31 1.76 0 0 20 1.28 1.61 0 0 21 23.03 2.39 0 0 21 21.08 2.11 0 0 22 1.35 1.97 0 0 22 -3.94 1.69 0 0 23 -1.95 2.08 0 -1 24 1.17 2.13 0 -1 23 -0.30 1.95 0 -1 23 -1.10 1.79 0 -1 22 4.98 1.96 0 -1 22 2.43 1.76 0 -1 21 8.62 1.93 0 -1 21 4.12 1.78 0 -1 20 17.71 2.16 0 -1 20 17.11 2.00 0 -1 19 0.59 1.75 0 -1 19 1.36 1.61 0 -1 18 1.04 1.76 0 -1 18 2.08 1.54 0 -1 17 8.12 1.59 0 -1 16 0.20 1.42 0 -1 15 2.25 1.32 0 -1 14 23.09 1.92 0 1 -14 23.01 1.94 0 -1 13 45.88 3.19 0 1 -13 54.30 3.24 0 -1 12 120.67 7.24 0 1 -12 127.87 7.26 0 -1 11 120.68 7.66 0 1 -11 143.65 7.67 0 -1 10 137.05 8.02 0 1 -10 140.69 8.03 0 -1 9 57.97 3.46 0 1 -9 56.04 3.45 0 -1 8 22.92 1.58 0 1 -8 16.91 1.56 0 -1 7 83.05 5.11 0 1 -7 89.63 5.10 0 -1 6 533.88 30.36 0 1 -6 533.91 30.36 0 -1 5 6.98 0.97 0 1 -5 9.46 0.92 0 1 -4 68.08 3.84 0 -1 4 63.84 3.85 0 -1 3 47.81 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2.02 7 5 -22 1.43 1.98 -7 -5 22 -1.85 1.97 7 5 -21 0.28 1.90 -7 -5 21 0.66 1.93 7 5 -20 7.72 2.01 -7 -5 20 12.14 1.97 7 5 -19 2.02 1.91 -7 -5 19 4.74 1.89 7 5 -18 1.67 1.92 -7 -5 18 0.75 1.82 7 5 -17 5.44 1.99 -7 -5 17 4.88 1.83 7 5 -16 9.17 2.00 -7 -5 16 5.70 1.82 7 5 -15 4.74 1.92 -7 -5 15 4.66 1.79 7 5 -14 7.38 1.97 -7 -5 14 10.93 1.87 7 5 -13 3.42 1.89 -7 -5 13 2.64 1.72 7 5 -12 6.72 1.88 -7 -5 12 6.24 1.76 -7 -5 11 28.48 2.50 7 5 -11 32.06 2.56 7 5 -10 39.93 3.02 -7 -5 10 42.73 3.00 7 5 -9 137.74 8.03 -7 -5 9 134.06 8.05 7 5 -8 35.56 2.65 -7 -5 8 33.78 2.70 -7 -5 7 1.10 1.70 7 5 -7 2.37 1.61 -7 -5 6 80.66 5.08 7 5 -6 83.04 5.05 7 5 -5 4.11 1.59 -7 -5 5 3.80 1.81 -7 -5 4 31.62 2.67 7 5 -4 34.61 2.57 -7 -5 3 10.17 1.94 7 5 0 3.31 1.66 7 5 1 113.73 6.63 -7 -5 -1 106.68 6.73 -7 -5 -2 6.09 2.07 7 5 2 5.09 1.72 7 5 3 95.08 5.79 -7 -5 -3 95.54 5.94 7 5 4 73.42 4.56 -7 -5 -4 69.13 4.69 -7 -5 -5 15.69 2.43 7 5 5 16.80 2.08 -7 -5 -6 14.66 2.44 7 5 6 13.81 2.00 -7 -5 -7 1.75 2.24 7 5 7 3.44 1.87 -7 -5 -8 15.10 2.48 7 5 8 12.41 2.12 -7 -5 -9 0.93 2.37 7 5 9 -0.02 1.96 -7 -5 -10 -1.88 2.41 7 5 10 0.98 2.05 -7 -5 -11 8.00 2.64 7 5 11 9.92 2.18 7 5 12 2.88 2.09 -7 -5 -12 3.96 2.60 7 5 13 -0.25 2.12 -7 -5 -13 -4.27 2.67 7 5 14 -2.03 2.14 7 5 15 10.32 2.35 7 5 16 5.33 2.33 7 5 17 0.15 2.32 7 5 18 0.31 2.41 7 5 19 6.49 2.52 7 5 20 0.41 2.57 7 6 -25 -2.36 2.23 7 6 -24 -0.46 2.10 7 6 -23 0.59 2.12 7 6 -22 1.84 2.06 -7 -6 22 0.08 2.10 7 6 -21 15.34 2.25 -7 -6 21 14.89 2.28 7 6 -20 3.42 2.04 -7 -6 20 0.70 1.99 7 6 -19 1.63 2.04 -7 -6 19 3.09 1.94 7 6 -18 4.10 2.06 -7 -6 18 1.03 1.90 7 6 -17 -1.82 2.00 -7 -6 17 -0.50 1.91 7 6 -16 4.14 2.04 -7 -6 16 2.37 1.86 7 6 -15 -1.05 1.95 -7 -6 15 0.46 1.85 7 6 -14 21.87 2.39 -7 -6 14 19.33 2.25 7 6 -13 5.51 2.08 -7 -6 13 2.97 1.87 7 6 -12 6.16 1.94 -7 -6 12 4.89 1.84 7 6 -11 5.37 1.93 -7 -6 11 4.99 1.85 7 6 -10 23.24 2.37 -7 -6 10 22.31 2.37 7 6 -9 24.66 2.28 -7 -6 9 21.51 2.30 7 6 -8 0.64 1.71 -7 -6 8 0.87 1.81 7 6 -7 9.02 1.81 -7 -6 7 8.55 1.90 -7 -6 6 0.67 1.82 7 6 -6 -1.43 1.68 -7 -6 5 1.76 1.82 7 6 -5 0.77 1.67 -7 -6 4 1.86 1.97 7 6 -1 6.63 1.75 -7 -6 0 22.78 2.50 7 6 0 20.71 2.19 -7 -6 -1 7.93 2.18 7 6 1 12.00 1.86 -7 -6 -2 6.80 2.12 7 6 2 7.75 1.74 -7 -6 -3 1.98 2.10 7 6 3 2.44 1.78 7 6 4 34.83 2.80 -7 -6 -4 34.32 3.06 7 6 5 3.82 1.90 -7 -6 -5 7.18 2.35 7 6 6 1.17 1.82 -7 -6 -6 1.24 2.34 7 6 7 4.69 1.88 -7 -6 -7 7.68 2.39 7 6 8 -0.21 1.90 -7 -6 -8 -0.16 2.35 7 6 9 0.66 1.97 -7 -6 -9 0.97 2.49 7 6 10 1.17 1.96 -7 -6 -10 2.33 2.48 7 6 11 22.82 2.44 -7 -6 -11 20.14 2.91 7 6 12 0.18 2.04 -7 -6 -12 -2.76 2.67 7 6 13 0.72 2.13 7 6 14 -0.39 2.13 7 6 15 -0.38 2.20 7 6 16 -1.40 2.27 7 6 17 1.25 2.37 7 6 18 7.59 2.51 7 7 -25 4.65 2.35 7 7 -24 1.92 2.27 7 7 -23 0.46 2.22 7 7 -22 4.12 2.16 7 7 -21 1.40 2.15 7 7 -20 2.13 2.13 -7 -7 19 11.01 2.24 7 7 -19 11.46 2.27 7 7 -18 34.29 2.92 -7 -7 18 27.60 2.77 7 7 -17 2.29 2.14 -7 -7 17 0.88 2.04 7 7 -16 2.51 2.10 -7 -7 16 3.28 2.05 7 7 -15 14.77 2.26 -7 -7 15 10.80 2.17 7 7 -14 12.53 2.26 -7 -7 14 13.56 2.14 7 7 -13 24.33 2.54 -7 -7 13 21.13 2.41 7 7 -12 4.80 2.07 -7 -7 12 3.34 1.91 -7 -7 11 7.20 2.04 7 7 -11 8.42 2.07 -7 -7 10 11.13 2.04 7 7 -10 6.88 2.01 -7 -7 9 55.42 3.75 7 7 -9 50.55 3.66 7 7 -8 0.80 1.80 -7 -7 8 3.07 1.97 7 7 -7 -1.30 1.80 -7 -7 7 0.20 1.94 7 7 -6 11.60 1.92 -7 -7 6 3.32 2.03 -7 -7 5 1.50 2.01 7 7 -2 1.13 1.81 -7 -7 1 4.99 2.25 7 7 -1 6.60 1.81 -7 -7 0 1.86 2.25 7 7 0 1.54 1.69 7 7 1 6.17 1.84 -7 -7 -1 2.15 2.24 7 7 2 9.45 1.86 -7 -7 -2 10.19 2.32 7 7 3 15.19 2.07 -7 -7 -3 17.50 2.48 7 7 4 5.23 1.86 -7 -7 -4 6.63 2.34 7 7 5 1.02 1.92 -7 -7 -5 3.29 2.32 7 7 6 182.83 10.80 -7 -7 -6 185.69 10.94 7 7 7 11.42 2.15 -7 -7 -7 13.58 2.62 7 7 8 30.07 2.68 -7 -7 -8 28.30 3.03 7 7 9 -0.43 2.01 -7 -7 -9 2.37 2.48 7 7 10 13.40 2.18 -7 -7 -10 11.61 2.75 7 7 11 27.10 2.61 7 7 12 15.70 2.26 7 7 13 9.67 2.17 7 7 14 4.69 2.21 7 7 15 10.16 2.29 7 7 16 4.86 2.31 7 7 17 9.70 2.42 7 8 -26 -4.59 2.56 7 8 -25 0.45 2.48 7 8 -24 7.62 2.45 7 8 -23 5.23 2.36 7 8 -22 4.44 2.35 7 8 -21 20.77 2.70 7 8 -20 -0.61 2.31 7 8 -19 -1.97 2.33 7 8 -18 19.65 2.59 7 8 -17 -0.53 2.24 -7 -8 16 0.99 2.13 7 8 -16 5.68 2.25 -7 -8 15 3.44 2.14 7 8 -15 9.26 2.19 -7 -8 14 40.43 3.23 7 8 -14 42.39 3.31 -7 -8 13 17.43 2.41 7 8 -13 19.34 2.46 -7 -8 12 9.80 2.17 7 8 -12 10.17 2.27 7 8 -11 1.10 2.16 -7 -8 11 2.87 2.09 7 8 -10 2.77 2.12 -7 -8 10 3.04 2.15 7 8 -9 3.19 1.97 -7 -8 9 -0.14 2.08 7 8 -8 14.75 2.26 -7 -8 8 15.09 2.34 7 8 -7 3.30 1.98 -7 -8 7 4.56 2.07 -7 -8 6 -0.55 2.11 7 8 -3 -0.88 1.82 7 8 -2 -0.78 1.85 -7 -8 2 -4.04 2.33 7 8 -1 -1.16 1.86 -7 -8 1 -0.47 2.26 7 8 0 14.30 2.08 -7 -8 0 12.29 2.51 7 8 1 1.37 1.84 -7 -8 -1 1.16 2.33 -7 -8 -2 6.12 2.29 7 8 2 3.59 1.86 -7 -8 -3 28.76 2.85 7 8 3 23.62 2.42 7 8 4 8.96 1.97 -7 -8 -4 12.02 2.43 7 8 5 1.18 1.91 -7 -8 -5 1.85 2.32 7 8 6 4.29 1.98 -7 -8 -6 1.04 2.37 7 8 7 12.10 2.13 -7 -8 -7 11.73 2.65 7 8 8 11.30 2.11 7 8 9 -0.87 1.98 7 8 10 4.66 2.05 7 8 11 0.80 2.07 7 8 12 0.76 2.11 7 8 13 7.94 2.28 7 8 14 14.47 2.41 7 8 15 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48.59 2.72 -5 6 4 1.25 1.62 5 -6 -4 0.76 1.65 5 -6 -3 14.83 1.84 -5 6 3 13.09 1.71 5 -6 -2 90.05 4.29 -5 6 2 92.71 4.26 -5 6 1 20.29 1.69 5 -6 -1 16.24 1.84 5 -6 0 1.89 1.59 5 -6 1 23.72 2.08 5 -6 1 20.05 1.85 5 -6 2 38.16 2.46 5 -6 2 34.92 2.25 5 -6 3 97.04 4.58 5 -6 4 26.81 2.13 -5 6 -4 25.72 2.29 5 -6 5 39.96 2.52 -5 6 -5 40.95 2.78 5 -6 6 35.58 2.56 -5 6 -6 38.15 2.64 -5 6 -7 3.97 2.09 5 -6 7 3.86 1.93 -5 6 -8 294.34 12.40 5 -6 8 279.42 12.34 5 -6 9 25.58 2.38 -5 6 -9 27.06 2.53 -5 6 -10 42.01 2.98 5 -6 10 44.61 2.85 -5 6 -11 19.84 2.45 5 -6 11 25.83 2.32 -5 6 -12 -0.39 2.35 5 -6 12 4.65 2.07 -5 6 -13 43.29 3.14 5 -6 13 41.61 2.87 5 -6 14 4.02 2.23 -5 6 -14 6.79 2.69 5 -6 15 13.15 2.39 -5 6 -15 11.86 2.80 5 -6 16 -1.46 2.35 -5 6 -16 3.85 2.76 5 -6 17 -4.76 2.47 -5 6 -17 -1.34 2.99 5 -6 18 18.16 2.75 -5 6 -18 24.78 3.14 5 -6 19 5.76 2.57 5 -6 20 37.90 3.22 5 -6 21 4.68 2.67 5 -6 22 -3.00 2.67 5 -6 23 7.68 2.71 5 -6 24 10.75 2.93 5 -6 25 -1.23 2.88 -5 5 24 5.98 2.76 -5 5 23 3.48 2.64 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2 -1 36.26 3.49 14 2 0 39.09 3.58 14 2 1 109.56 5.70 14 2 2 48.28 3.78 14 2 3 11.79 3.13 14 2 4 2.07 3.13 14 2 5 -0.51 3.09 14 2 6 7.84 3.13 14 2 7 4.22 3.03 14 2 8 -2.57 3.16 14 2 9 1.76 3.20 14 2 10 4.74 3.31 14 2 11 0.25 3.21 -14 -3 18 -2.47 2.59 -14 -3 17 1.12 2.48 -14 -3 16 4.99 2.53 -14 -3 15 0.27 2.50 -14 -3 14 -2.88 2.41 -14 -3 13 -2.34 2.37 14 3 -10 9.71 3.25 14 3 -9 19.78 3.40 14 3 -8 12.23 3.25 14 3 -7 -1.77 3.10 14 3 -6 1.08 3.22 14 3 -5 -2.29 3.03 14 3 -4 12.60 3.06 14 3 -3 3.25 3.01 14 3 -2 12.53 3.11 14 3 -1 -0.92 2.96 14 3 0 -1.09 3.05 14 3 1 1.05 2.99 14 3 2 7.50 3.03 14 3 3 9.45 3.11 14 3 4 10.92 3.12 14 3 5 0.39 3.03 14 3 6 0.23 3.01 14 3 7 -2.41 3.07 14 3 8 -2.31 3.13 14 3 9 1.51 3.27 14 3 10 1.32 3.17 -14 -4 18 1.16 2.48 -14 -4 17 2.97 2.48 -14 -4 16 2.27 2.41 -14 -4 15 4.28 2.40 -14 -4 14 3.39 2.37 14 4 -11 4.38 3.26 14 4 -10 8.53 3.24 14 4 -9 0.63 3.10 14 4 -8 1.55 3.08 14 4 -7 7.40 3.21 14 4 -6 -1.91 3.00 14 4 -5 5.12 2.99 14 4 -4 13.78 3.02 14 4 -3 9.71 2.99 14 4 -2 -3.24 2.95 14 4 -1 -0.35 3.00 14 4 0 1.28 2.95 14 4 1 2.89 2.95 14 4 2 8.73 3.06 14 4 3 7.52 3.04 14 4 4 -4.72 2.96 14 4 5 1.49 2.96 14 4 6 0.79 3.03 14 4 7 1.44 3.08 14 4 8 -6.80 3.20 14 4 9 0.32 3.10 14 4 10 3.34 3.06 -14 -5 18 1.21 2.42 -14 -5 17 2.29 2.45 -14 -5 16 3.84 2.35 -14 -5 15 2.86 2.34 14 5 -12 -3.07 3.25 14 5 -11 7.24 3.24 14 5 -10 7.85 3.21 14 5 -9 0.45 3.15 14 5 -8 7.00 3.24 14 5 -7 -3.76 3.09 14 5 -6 6.23 2.89 14 5 -5 4.71 2.92 14 5 -4 10.34 2.94 14 5 -3 2.32 2.91 14 5 -2 1.81 2.97 14 5 -1 3.01 2.91 14 5 0 -1.28 2.91 14 5 1 -2.13 2.98 14 5 2 6.33 3.01 14 5 3 7.70 2.99 14 5 4 2.14 2.92 14 5 5 1.14 2.95 14 5 6 5.02 3.05 14 5 7 1.44 3.12 14 5 8 -2.64 3.05 14 5 9 -10.66 3.07 14 6 -13 -2.58 3.20 14 6 -12 0.78 3.18 14 6 -11 9.87 3.18 14 6 -10 10.49 3.17 14 6 -9 2.76 3.18 14 6 -8 2.17 3.02 14 6 -7 -2.03 2.91 14 6 -6 -5.29 2.92 14 6 -5 -1.24 2.92 14 6 -4 0.45 2.87 14 6 -3 -0.40 2.90 14 6 -2 -0.82 2.90 14 6 -1 -0.05 2.89 14 6 0 2.95 2.94 14 6 1 -0.31 2.98 14 6 2 -2.35 2.96 15 -15 -1 0.15 3.22 15 -15 0 -1.44 3.09 15 -15 1 2.33 3.15 15 -15 2 -2.09 3.18 15 -15 3 -3.27 3.14 15 -15 4 2.48 3.21 15 -14 -4 10.73 3.50 15 -14 -3 -3.07 3.48 15 -14 -2 1.74 3.30 15 -14 -1 21.42 3.41 15 -14 0 10.43 3.21 15 -14 1 16.88 3.31 15 -14 2 2.55 3.14 15 -14 3 1.15 3.20 15 -14 4 -1.60 3.17 15 -14 5 0.53 3.16 15 -14 6 -1.77 3.21 15 -13 -5 0.54 3.34 15 -13 -4 7.66 3.36 15 -13 -3 -1.98 3.47 15 -13 -2 6.40 3.38 15 -13 -1 7.55 3.29 15 -13 0 31.63 3.55 15 -13 1 4.69 3.17 15 -13 2 10.63 3.28 15 -13 3 10.29 3.30 15 -13 4 12.55 3.24 15 -13 5 49.32 3.96 15 -13 6 5.08 3.25 15 -13 7 -2.24 3.24 15 -12 -7 -3.65 3.48 15 -12 -6 -1.81 3.47 15 -12 -5 -1.71 3.32 15 -12 -4 10.77 3.37 15 -12 -3 -1.88 3.47 15 -12 -2 3.29 3.35 15 -12 -1 7.16 3.32 15 -12 0 4.41 3.20 15 -12 1 7.10 3.23 15 -12 2 -4.09 3.20 15 -12 3 2.02 3.18 15 -12 4 -0.42 3.23 15 -12 5 2.97 3.20 15 -12 6 -1.90 3.17 15 -12 7 0.54 3.22 15 -12 8 3.93 3.26 15 -11 -7 4.13 3.47 15 -11 -6 3.84 3.45 15 -11 -5 6.00 3.40 15 -11 -4 7.26 3.44 15 -11 -3 4.54 3.42 15 -11 -2 8.59 3.40 15 -11 -1 6.34 3.33 15 -11 0 23.57 3.42 15 -11 1 5.29 3.16 15 -11 2 -1.83 3.19 15 -11 3 5.19 3.28 15 -11 4 3.52 3.20 15 -11 5 4.85 3.24 15 -11 6 -3.22 3.20 15 -11 7 6.12 3.26 15 -11 8 -4.41 3.27 15 -10 -7 5.80 3.49 15 -10 -6 9.76 3.52 15 -10 -5 3.61 3.52 15 -10 -4 -2.04 3.39 15 -10 -3 18.51 3.50 15 -10 -2 2.37 3.45 15 -10 -1 2.75 3.30 15 -10 0 -0.49 3.16 15 -10 1 5.58 3.20 15 -10 2 4.10 3.20 15 -10 3 -3.40 3.25 15 -10 4 0.97 3.23 15 -10 5 3.15 3.23 15 -10 6 -2.29 3.21 15 -10 7 1.92 3.20 15 -10 8 -1.10 3.30 15 -10 9 1.49 3.34 -15 9 10 9.33 2.77 15 -9 -7 4.83 3.41 15 -9 -6 -2.35 3.46 15 -9 -5 5.91 3.50 15 -9 -4 5.48 3.42 15 -9 -3 0.10 3.36 15 -9 -2 2.05 3.40 15 -9 -1 6.08 3.38 15 -9 0 18.74 3.38 15 -9 1 3.64 3.14 15 -9 2 3.80 3.18 15 -9 3 0.34 3.32 15 -9 4 4.02 3.22 15 -9 5 9.58 3.33 15 -9 6 4.26 3.31 15 -9 7 5.26 3.25 15 -9 8 0.06 3.29 15 -9 9 -2.37 3.29 -15 8 10 11.15 2.72 15 -8 -7 5.92 3.40 15 -8 -6 20.27 3.58 15 -8 -5 1.87 3.48 15 -8 -4 6.51 3.40 15 -8 -3 1.23 3.47 15 -8 -2 5.64 3.39 15 -8 -1 -3.65 3.30 15 -8 0 2.72 3.29 15 -8 1 3.64 3.26 15 -8 2 0.30 3.23 15 -8 3 5.78 3.30 15 -8 4 2.59 3.26 15 -8 5 5.58 3.31 15 -8 6 1.65 3.26 15 -8 7 2.17 3.21 15 -8 8 -1.67 3.26 15 -8 9 13.03 3.47 15 -7 -7 -1.56 3.49 15 -7 -6 -4.11 3.55 15 -7 -5 -4.70 3.47 15 -7 -4 -4.49 3.49 15 -7 -3 -1.36 3.44 15 -7 -2 -1.60 3.49 15 -7 -1 -1.49 3.41 15 -7 0 1.67 3.30 15 -7 1 2.57 3.29 15 -7 2 1.79 3.30 15 -7 3 12.00 3.39 -15 5 12 0.25 2.72 -15 5 11 2.03 2.72 15 -5 -7 -4.42 3.51 15 -5 -6 1.92 3.46 15 -5 -5 -3.24 3.50 15 -5 -4 -6.77 3.49 15 -5 -3 4.18 3.44 15 -5 -2 4.97 3.29 15 -5 -1 -1.95 3.20 15 -5 0 -4.03 3.25 15 -5 1 -5.35 3.23 15 -5 2 0.18 3.25 15 -5 3 0.69 3.22 15 -5 4 -1.43 3.27 15 -5 5 0.61 3.21 15 -5 6 1.40 3.25 15 -5 7 0.40 3.24 15 -5 8 11.39 3.41 15 -5 9 -0.06 3.27 -15 4 13 5.93 2.73 -15 4 12 -1.85 2.61 -15 4 11 0.27 2.67 15 -4 -7 0.06 3.37 15 -4 -6 5.77 3.42 15 -4 -5 1.81 3.29 15 -4 -4 3.38 3.38 15 -4 -3 3.00 3.50 15 -4 -2 -2.59 3.35 15 -4 -1 6.62 3.29 15 -4 0 0.69 3.23 15 -4 1 -1.34 3.24 15 -4 2 8.88 3.26 15 -4 3 1.08 3.11 15 -4 4 -0.97 3.22 15 -4 5 -5.15 3.27 15 -4 6 -1.56 3.30 15 -4 7 -0.24 3.26 15 -4 8 -0.34 3.27 15 -4 9 6.53 3.24 -15 3 13 5.27 2.70 -15 3 12 0.30 2.58 -15 3 11 7.31 2.58 15 -3 -8 3.27 3.40 15 -3 -7 15.35 3.55 15 -3 -6 17.08 3.49 15 -3 -5 6.21 3.38 15 -3 -4 12.32 3.50 15 -3 -3 0.91 3.33 15 -3 -2 1.43 3.29 15 -3 -1 1.68 3.21 15 -3 0 -1.59 3.12 15 -3 1 26.41 3.46 15 -3 2 3.42 3.20 15 -3 3 9.22 3.26 15 -3 4 2.69 3.23 15 -3 5 1.73 3.23 15 -3 6 3.81 3.29 15 -3 7 -1.92 3.33 15 -3 8 4.05 3.34 15 -3 9 -1.51 3.32 -15 2 14 16.84 2.86 -15 2 13 5.87 2.61 -15 2 12 7.51 2.63 15 -2 -8 -0.80 3.31 15 -2 -7 20.73 3.60 15 -2 -6 7.03 3.34 15 -2 -5 5.85 3.33 15 -2 -4 -2.47 3.44 15 -2 -3 5.09 3.31 15 -2 -2 0.38 3.24 15 -2 -1 2.84 3.07 15 -2 0 18.99 3.32 15 -2 1 4.88 3.25 15 -2 2 19.85 3.36 15 -2 3 0.89 3.24 15 -2 4 4.66 3.20 15 -2 5 18.41 3.31 15 -2 6 3.59 3.24 15 -2 7 2.84 3.29 15 -2 8 3.14 3.27 15 -2 9 3.42 3.23 -15 1 14 7.98 2.73 -15 1 13 5.96 2.61 -15 1 12 12.97 2.66 15 -1 -9 20.53 3.53 15 -1 -8 4.59 3.40 15 -1 -7 -4.40 3.36 15 -1 -6 14.60 3.42 15 -1 -5 6.48 3.38 15 -1 -4 4.42 3.30 15 -1 -3 2.17 3.26 15 -1 -2 -1.44 3.17 15 -1 -1 9.11 3.22 15 -1 0 3.83 3.13 15 -1 1 5.79 3.16 15 -1 2 -3.64 3.23 15 -1 3 10.59 3.25 15 -1 4 9.93 3.24 15 -1 5 6.19 3.28 15 -1 6 5.87 3.27 15 -1 7 -1.78 3.25 15 -1 8 14.96 3.28 15 -1 9 5.95 3.18 -15 0 15 -7.12 2.70 -15 0 14 8.12 2.61 -15 0 13 1.10 2.55 15 0 -9 2.20 3.39 15 0 -8 12.55 3.44 15 0 -7 39.30 3.80 15 0 -6 13.47 3.45 15 0 -5 9.77 3.43 15 0 -4 20.20 3.41 15 0 -3 19.08 3.31 15 0 -2 9.07 3.21 15 0 -1 4.91 3.13 15 0 0 14.84 3.27 15 0 1 3.77 3.17 15 0 2 8.55 3.23 15 0 3 -3.47 3.17 15 0 4 -0.37 3.17 15 0 5 7.74 3.30 15 0 6 6.99 3.29 15 0 7 35.56 3.66 15 0 8 13.04 3.34 15 0 9 6.36 3.33 -15 -1 15 -1.36 2.57 -15 -1 14 3.42 2.55 -15 -1 13 9.06 2.51 15 1 -10 14.28 3.48 15 1 -9 13.33 3.44 15 1 -8 32.48 3.71 15 1 -7 22.52 3.59 15 1 -6 62.13 4.45 15 1 -5 13.43 3.42 15 1 -4 18.34 3.33 15 1 -3 32.60 3.54 15 1 -2 11.27 3.21 15 1 -1 37.34 3.64 15 1 0 20.64 3.34 15 1 1 17.41 3.32 15 1 2 2.09 3.14 15 1 3 -1.52 3.16 15 1 4 3.98 3.21 15 1 5 6.17 3.28 15 1 6 13.78 3.35 15 1 7 1.84 3.22 15 1 8 8.61 3.19 -15 -2 15 -1.76 2.49 -15 -2 14 0.84 2.43 15 2 -11 0.53 3.36 15 2 -10 8.27 3.45 15 2 -9 8.03 3.42 15 2 -8 4.18 3.34 15 2 -7 9.29 3.44 15 2 -6 1.44 3.33 15 2 -5 3.04 3.20 15 2 -4 9.54 3.17 15 2 -3 3.61 3.13 15 2 -2 23.23 3.34 15 2 -1 1.75 3.10 15 2 0 6.58 3.20 15 2 1 13.69 3.22 15 2 2 3.14 3.14 15 2 3 5.64 3.18 15 2 4 6.58 3.21 15 2 5 -4.14 3.18 15 2 6 1.67 3.14 15 2 7 0.55 3.10 15 2 8 -7.05 3.32 -15 -3 15 3.59 2.48 15 3 -11 4.45 3.41 15 3 -10 1.41 3.37 15 3 -9 13.70 3.38 15 3 -8 8.46 3.37 15 3 -7 1.61 3.33 15 3 -6 6.31 3.26 15 3 -5 1.55 3.14 15 3 -4 5.10 3.13 15 3 -3 -2.39 3.14 15 3 -2 0.38 3.06 15 3 -1 -1.45 3.14 15 3 0 4.14 3.16 15 3 1 3.89 3.14 15 3 2 -2.16 3.15 15 3 3 0.96 3.20 15 3 4 -4.28 3.21 15 3 5 13.99 3.19 15 3 6 5.65 3.11 15 3 7 -3.81 3.19 15 3 8 2.85 3.26 -15 -4 16 -3.86 2.50 15 4 -12 3.73 3.36 15 4 -11 3.95 3.37 15 4 -10 -1.52 3.27 15 4 -9 5.47 3.28 15 4 -8 0.41 3.31 15 4 -7 3.09 3.18 15 4 -6 1.26 3.11 15 4 -5 -1.70 3.13 15 4 -4 4.83 3.15 15 4 -3 3.75 3.07 15 4 -2 4.74 3.14 15 4 -1 2.46 3.10 15 4 0 3.26 3.11 15 4 1 -2.34 3.05 15 4 2 -2.85 3.09 15 4 3 2.70 3.12 15 4 4 -0.55 3.09 15 4 5 2.73 2.99 15 4 6 1.93 3.19 15 4 7 2.78 3.21 15 5 -13 6.08 3.37 15 5 -12 3.16 3.33 15 5 -11 0.96 3.26 15 5 -10 0.28 3.28 15 5 -9 6.73 3.33 15 5 -8 10.46 3.21 15 5 -7 1.84 3.08 15 5 -6 -1.53 3.06 15 5 -5 1.52 3.04 15 5 -4 4.76 3.09 15 5 -3 -1.81 3.11 15 5 -2 1.80 3.05 15 5 -1 2.37 3.05 15 5 0 1.98 3.05 15 5 1 -0.21 3.08 15 5 2 -4.82 3.05 15 5 3 -7.20 3.14 15 5 4 -4.10 3.00 16 -10 -3 -0.66 3.53 16 -10 -2 2.42 3.46 16 -10 -1 -1.66 3.43 16 -10 0 10.57 3.30 16 -10 1 3.17 3.42 16 -10 2 -0.06 3.39 16 -10 3 -2.59 3.32 16 -9 -5 4.40 3.59 16 -9 -4 -3.89 3.58 16 -9 -3 -0.83 3.57 16 -9 -2 -3.22 3.51 16 -9 -1 -1.52 3.41 16 -9 0 -0.79 3.30 16 -9 1 -0.95 3.33 16 -9 2 -3.55 3.43 16 -9 3 0.13 3.33 16 -9 4 -1.22 3.41 16 -8 -6 -0.55 3.61 16 -8 -5 2.04 3.59 16 -8 -4 7.37 3.60 16 -8 -3 2.17 3.60 16 -8 -2 4.86 3.45 16 -8 -1 4.87 3.42 16 -8 0 -1.34 3.33 16 -8 1 4.49 3.41 16 -8 2 1.83 3.33 16 -8 3 -3.28 3.35 16 -8 4 -6.16 3.58 16 -5 -9 -2.60 3.53 16 -5 -8 -4.96 3.57 16 -5 -7 -3.62 3.59 16 -5 -6 -1.24 3.45 16 -5 -5 4.16 3.51 16 -5 -4 4.97 3.57 16 -5 -3 4.73 3.45 16 -5 -2 12.42 3.48 16 -5 -1 5.35 3.32 16 -5 0 -0.66 3.32 16 -5 1 2.40 3.32 16 -5 2 3.99 3.30 16 -5 3 5.32 3.41 16 -5 4 -2.45 3.40 16 -5 5 2.96 3.33 16 -4 -9 2.23 3.50 16 -4 -8 3.11 3.52 16 -4 -7 1.52 3.50 16 -4 -6 1.93 3.54 16 -4 -5 -2.38 3.60 16 -4 -4 14.46 3.62 16 -4 -3 5.33 3.44 16 -4 -2 16.97 3.49 16 -4 -1 8.06 3.33 16 -4 0 0.50 3.24 16 -4 1 -1.49 3.41 16 -4 2 3.36 3.38 16 -4 3 1.11 3.37 16 -4 4 3.93 3.40 16 -4 5 0.47 3.34 16 -3 -9 -2.35 3.59 16 -3 -8 -0.74 3.55 16 -3 -7 5.21 3.48 16 -3 -6 5.80 3.48 16 -3 -5 27.22 3.83 16 -3 -4 2.92 3.45 16 -3 -3 28.25 3.69 16 -3 -2 9.46 3.38 16 -3 -1 8.05 3.32 16 -3 0 18.00 3.42 16 -3 1 8.95 3.33 16 -3 2 16.49 3.45 16 -3 3 0.62 3.36 16 -3 4 -0.75 3.32 16 -3 5 11.90 3.44 16 -2 -10 -3.16 3.67 16 -2 -9 1.92 3.60 16 -2 -8 5.21 3.52 16 -2 -7 -1.12 3.43 16 -2 -6 4.67 3.46 16 -2 -5 0.47 3.53 16 -2 -4 21.74 3.59 16 -2 -3 12.88 3.42 16 -2 -2 9.46 3.34 16 -2 -1 10.99 3.36 16 -2 0 4.51 3.36 16 -2 1 13.65 3.36 16 -2 2 5.21 3.37 16 -2 3 4.29 3.33 16 -2 4 0.98 3.29 16 -2 5 -3.51 3.37 16 -1 -10 7.03 3.63 16 -1 -9 2.46 3.57 16 -1 -8 -1.89 3.48 16 -1 -7 8.43 3.47 16 -1 -6 2.72 3.52 16 -1 -5 1.93 3.49 16 -1 -4 -2.80 3.38 16 -1 -3 10.24 3.35 16 -1 -2 12.13 3.39 16 -1 -1 9.87 3.33 16 -1 0 4.28 3.30 16 -1 1 7.22 3.30 16 -1 2 3.60 3.34 16 -1 3 8.03 3.31 16 -1 4 -1.39 3.26 16 -1 5 3.67 3.32 16 0 -11 -1.96 3.55 16 0 -10 3.93 3.54 16 0 -9 -5.73 3.53 16 0 -8 1.19 3.50 16 0 -7 -2.58 3.52 16 0 -6 5.83 3.57 16 0 -5 0.81 3.36 16 0 -4 -1.06 3.32 16 0 -3 6.17 3.30 16 0 -2 6.51 3.31 16 0 -1 -0.57 3.29 16 0 0 3.93 3.28 16 0 1 5.39 3.34 16 0 2 8.05 3.33 16 0 3 5.79 3.32 16 0 4 3.96 3.36 16 0 5 -3.28 3.36 16 1 -11 -0.75 3.59 16 1 -10 0.58 3.51 16 1 -9 3.13 3.50 16 1 -8 -0.86 3.48 16 1 -7 5.14 3.55 16 1 -6 1.24 3.44 16 1 -5 4.63 3.34 16 1 -4 5.01 3.28 16 1 -3 -2.93 3.24 16 1 -2 2.28 3.28 16 1 -1 1.55 3.23 16 1 0 17.93 3.42 16 1 1 6.54 3.24 16 1 2 3.20 3.25 16 1 3 1.29 3.20 16 1 4 -1.78 3.34 16 2 -12 -1.17 3.52 16 2 -11 -1.48 3.51 16 2 -10 4.53 3.40 16 2 -9 6.70 3.44 16 2 -8 3.37 3.50 16 2 -7 2.32 3.45 16 2 -6 8.09 3.33 16 2 -5 5.55 3.24 16 2 -4 2.34 3.24 16 2 -3 0.72 3.26 16 2 -2 2.92 3.27 16 2 -1 2.17 3.29 16 2 0 1.27 3.27 16 2 1 0.63 3.19 16 2 2 4.67 3.24 16 2 3 2.26 3.24 16 2 4 12.45 3.40 16 3 -12 -5.17 3.60 16 3 -11 6.02 3.47 16 3 -10 -1.67 3.42 16 3 -9 2.23 3.46 16 3 -8 4.03 3.47 16 3 -7 7.24 3.33 16 3 -6 7.66 3.25 16 3 -5 1.65 3.20 16 3 -4 -0.48 3.24 16 3 -3 0.48 3.22 16 3 -2 12.46 3.30 16 3 -1 1.78 3.27 16 3 0 6.03 3.24 16 3 1 1.34 3.21 16 3 2 0.68 3.22 16 3 3 -2.04 3.28 16 3 4 -5.33 3.30 16 4 -12 3.83 3.48 16 4 -11 4.32 3.45 16 4 -10 -0.48 3.45 16 4 -9 1.15 3.48 16 4 -8 6.78 3.33 16 4 -7 4.37 3.23 16 4 -6 1.45 3.20 16 4 -5 4.76 3.18 16 4 -4 3.33 3.22 16 4 -3 4.40 3.17 16 4 -2 5.49 3.17 16 4 -1 3.59 3.15 16 4 0 6.61 3.15 16 4 1 5.81 3.21 16 4 2 -1.05 3.20 16 4 3 -1.24 3.18 16 4 4 -4.65 3.24 16 5 -10 -4.96 3.52 16 5 -9 -0.82 3.37 16 5 -8 -7.32 3.37 16 5 -7 -3.80 3.24 16 5 -6 -1.02 3.24 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 45340 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 C2 C 0.6826(5) 1.2604(4) 0.4690(3) 0.0330(18) Uani 1 1 d . . . . . H2 H 0.733218 1.276878 0.496165 0.040 Uiso 1 1 calc R U . . . N3 N 0.5493(4) 1.1465(3) 0.2016(3) 0.0294(14) Uani 1 1 d . . . . . H3A H 0.535505 1.129300 0.230831 0.035 Uiso 1 1 calc R U . . . O3 O 0.2247(5) 1.2815(4) -0.0054(3) 0.072(2) Uani 1 1 d . . . . . C3 C 0.6073(5) 1.2909(4) 0.4707(3) 0.0347(19) Uani 1 1 d . . . . . H3 H 0.599320 1.331187 0.499267 0.042 Uiso 1 1 calc R U . . . N4 N 0.6874(4) 1.1102(3) 0.2950(3) 0.0288(14) Uani 1 1 d . . . . . H4 H 0.633040 1.079616 0.293886 0.035 Uiso 1 1 calc R U . . . N5 N 0.2046(4) 0.9458(4) 0.3901(3) 0.0502(19) Uani 1 1 d . . . . . O4 O 0.2315(8) 1.1569(5) -0.0042(4) 0.134(5) Uani 1 1 d . . . . . C4 C 0.5482(5) 1.2523(4) 0.4240(3) 0.0307(18) Uani 1 1 d . . . . . O5 O 0.9833(5) 1.0027(5) 0.0628(3) 0.0740(18) Uani 1 1 d . U . . . C5 C 0.4542(5) 1.2559(4) 0.4039(3) 0.0302(18) Uani 1 1 d . . . . . N6 N 0.1553(4) 0.8989(4) 0.1785(3) 0.0397(17) Uani 1 1 d . . . . . O6 O 0.9786(4) 0.9874(3) 0.1488(3) 0.0481(15) Uani 1 1 d . . . . . C6 C 0.3841(4) 1.1755(4) 0.4016(3) 0.0295(18) Uani 1 1 d . . . . . N7 N 0.4478(4) 0.7622(4) 0.1655(3) 0.0480(19) Uani 1 1 d . . . . . O7 O 1.1001(4) 1.1536(5) 0.5111(3) 0.074(2) Uani 1 1 d . . . . . C7 C 0.4014(5) 1.1235(4) 0.4328(3) 0.0336(19) Uani 1 1 d . . . . . H7 H 0.454996 1.139114 0.457558 0.040 Uiso 1 1 calc R U . . . N8 N 0.5123(6) 0.8261(5) 0.4060(4) 0.067(2) Uani 1 1 d . . . . . O8 O 1.0430(4) 1.0770(3) 0.4257(3) 0.0468(15) Uani 1 1 d . . . . . C8 C 0.3400(5) 1.0482(5) 0.4279(4) 0.043(2) Uani 1 1 d . . . . . H8 H 0.353918 1.013281 0.448573 0.052 Uiso 1 1 calc R U . . . N9 N -0.1550(4) 0.4274(3) 0.2873(3) 0.0324(15) Uani 1 1 d . . . . . H9 H -0.100071 0.456975 0.288592 0.039 Uiso 1 1 calc R U . . . N10 N -0.0636(4) 0.3410(3) 0.1878(3) 0.0346(16) Uani 1 1 d . . . . . H10J H -0.041738 0.367335 0.221604 0.042 Uiso 1 1 calc R U . . . C9 C 0.2590(5) 1.0239(4) 0.3933(4) 0.040(2) Uani 1 1 d . . . . . C10 C 0.2387(5) 1.0777(5) 0.3640(3) 0.038(2) Uani 1 1 d . . . . . H10 H 0.182921 1.063599 0.341540 0.046 Uiso 1 1 calc R U . . . N11 N 0.0841(4) 0.3169(4) 0.2789(3) 0.0318(15) Uani 1 1 d . . . . . H11G H 0.089725 0.367622 0.280941 0.038 Uiso 1 1 calc R U . . . C11 C 0.3009(5) 1.1520(4) 0.3681(3) 0.0307(18) Uani 1 1 d . . . . . H11 H 0.286669 1.187215 0.347805 0.037 Uiso 1 1 calc R U . . . N12 N -0.0215(4) 0.3867(3) 0.3771(3) 0.0317(15) Uani 1 1 d . . . . . H12G H -0.020934 0.388441 0.342598 0.038 Uiso 1 1 calc R U . . . C12 C 0.1211(5) 0.9256(5) 0.3763(4) 0.042(2) Uani 1 1 d . . . . . H12 H 0.093607 0.963483 0.367163 0.050 Uiso 1 1 calc R U . . . C13 C 0.0668(5) 0.8456(5) 0.3742(3) 0.0342(19) Uani 1 1 d . . . . . C1 C 0.6697(5) 1.2035(4) 0.4215(3) 0.0302(18) Uani 1 1 d . . . . . N1 N 0.5864(4) 1.1981(3) 0.3937(3) 0.0305(15) Uani 1 1 d . . . . . H1 H 0.562058 1.165529 0.361892 0.037 Uiso 1 1 calc R U . . . O1 O 0.3978(4) 1.4481(3) 0.6317(2) 0.0449(14) Uani 1 1 d . . . . . N2 N 0.4354(4) 1.2183(3) 0.2993(3) 0.0305(15) Uani 1 1 d . . . . . H2B H 0.423175 1.166766 0.297020 0.037 Uiso 1 1 calc R U . . . O2 O 0.3352(4) 1.3144(3) 0.6033(2) 0.0461(15) Uani 1 1 d . . . . . C14 C 0.0232(5) 0.7810(5) 0.3769(3) 0.037(2) Uani 1 1 d . . . . . C15 C -0.0196(5) 0.7014(4) 0.3820(3) 0.0344(19) Uani 1 1 d . . . . . C16 C 0.0314(5) 0.6478(5) 0.3866(4) 0.047(2) Uani 1 1 d . . . . . H16 H 0.094184 0.664764 0.387259 0.056 Uiso 1 1 calc R U . . . C17 C -0.0097(5) 0.5706(5) 0.3902(4) 0.046(2) Uani 1 1 d . . . . . H17 H 0.026145 0.535618 0.392072 0.055 Uiso 1 1 calc R U . . . C18 C -0.0995(5) 0.5423(4) 0.3913(3) 0.0302(18) Uani 1 1 d . . . . . C19 C -0.1496(5) 0.5968(4) 0.3897(4) 0.046(2) Uani 1 1 d . . . . . H19 H -0.211791 0.580196 0.391455 0.055 Uiso 1 1 calc R U . . . C20 C -0.1111(5) 0.6730(5) 0.3858(4) 0.049(2) Uani 1 1 d . . . . . H20 H -0.147323 0.708009 0.385587 0.059 Uiso 1 1 calc R U . . . C21 C 0.4305(5) 1.3259(4) 0.4447(3) 0.0311(18) Uani 1 1 d . . . . . H21A H 0.481932 1.374212 0.451649 0.037 Uiso 1 1 calc R U . . . H21B H 0.379383 1.337840 0.426364 0.037 Uiso 1 1 calc R U . . . C22 C 0.4072(5) 1.3096(4) 0.5001(3) 0.0361(19) Uani 1 1 d . . . . . H22A H 0.451051 1.286248 0.515442 0.043 Uiso 1 1 calc R U . . . H22B H 0.347432 1.270862 0.494840 0.043 Uiso 1 1 calc R U . . . C23 C 0.4078(6) 1.3886(5) 0.5405(3) 0.040(2) Uani 1 1 d . . . . . H23A H 0.469209 1.424949 0.547887 0.048 Uiso 1 1 calc R U . . . H23B H 0.369068 1.414505 0.522828 0.048 Uiso 1 1 calc R U . . . C24 C 0.3769(5) 1.3774(5) 0.5940(4) 0.039(2) Uani 1 1 d . . . . . C25 C 0.3703(6) 1.4475(5) 0.6857(3) 0.045(2) Uani 1 1 d . . . . . H25A H 0.313268 1.405521 0.681960 0.054 Uiso 1 1 calc R U . . . H25B H 0.360531 1.499384 0.701768 0.054 Uiso 1 1 calc R U . . . C26 C 0.4403(6) 1.4321(6) 0.7234(4) 0.059(3) Uani 1 1 d . . . . . H26A H 0.425391 1.441074 0.760643 0.089 Uiso 1 1 calc R U . . . H26B H 0.498827 1.468353 0.722602 0.089 Uiso 1 1 calc R U . . . H26C H 0.441980 1.376872 0.711207 0.089 Uiso 1 1 calc R U . . . C27 C 0.4554(5) 1.2763(4) 0.3483(3) 0.0303(18) Uani 1 1 d . . . . . C28 C 0.4755(5) 1.3495(4) 0.3338(3) 0.0338(19) Uani 1 1 d . . . . . H28 H 0.493140 1.400532 0.358440 0.041 Uiso 1 1 calc R U . . . C29 C 0.4652(5) 1.3347(4) 0.2764(3) 0.0338(19) Uani 1 1 d . . . . . H29 H 0.475485 1.374145 0.255837 0.041 Uiso 1 1 calc R U . . . C30 C 0.4373(4) 1.2519(4) 0.2547(3) 0.0290(18) Uani 1 1 d . . . . . C31 C 0.4167(4) 1.2042(4) 0.1957(3) 0.0312(18) Uani 1 1 d . . . . . C32 C 0.3448(5) 1.1227(4) 0.1901(3) 0.0292(18) Uani 1 1 d . . . . . C33 C 0.2686(5) 1.1203(4) 0.2169(3) 0.0339(19) Uani 1 1 d . . . . . H33 H 0.261847 1.168588 0.237681 0.041 Uiso 1 1 calc R U . . . C34 C 0.2030(5) 1.0491(4) 0.2138(3) 0.0348(19) Uani 1 1 d . . . . . H34 H 0.151492 1.049288 0.231253 0.042 Uiso 1 1 calc R U . . . C35 C 0.2141(5) 0.9760(4) 0.1839(3) 0.0335(19) Uani 1 1 d . . . . . C36 C 0.2867(5) 0.9799(5) 0.1535(4) 0.045(2) Uani 1 1 d . . . . . H36 H 0.291287 0.932707 0.129893 0.054 Uiso 1 1 calc R U . . . C37 C 0.3512(5) 1.0514(4) 0.1576(3) 0.0319(18) Uani 1 1 d . . . . . H37 H 0.400500 1.052040 0.137910 0.038 Uiso 1 1 calc R U . . . C38 C 0.1063(6) 0.8847(5) 0.2146(4) 0.052(2) Uani 1 1 d . . . . . H38 H 0.105534 0.927068 0.244099 0.062 Uiso 1 1 calc R U . . . C39 C 0.0525(6) 0.8065(5) 0.2119(4) 0.047(2) Uani 1 1 d . . . . . C40 C 0.0102(6) 0.7380(5) 0.2080(4) 0.047(2) Uani 1 1 d . . . . . C41 C -0.0389(5) 0.6548(5) 0.2029(4) 0.044(2) Uani 1 1 d . . . . . C42 C -0.1103(5) 0.6341(5) 0.2332(4) 0.045(2) Uani 1 1 d . . . . . H42 H -0.124672 0.674656 0.258496 0.054 Uiso 1 1 calc R U . . . C43 C -0.1593(5) 0.5552(5) 0.2263(4) 0.042(2) Uani 1 1 d . . . . . H43 H -0.209786 0.542778 0.244777 0.051 Uiso 1 1 calc R U . . . C44 C -0.1348(5) 0.4920(4) 0.1915(3) 0.0348(19) Uani 1 1 d . . . . . C45 C -0.0639(5) 0.5125(4) 0.1611(3) 0.0362(19) Uani 1 1 d . . . . . H45 H -0.048350 0.471948 0.136444 0.043 Uiso 1 1 calc R U . . . C46 C -0.0166(5) 0.5927(5) 0.1673(4) 0.048(2) Uani 1 1 d . . . . . H46 H 0.031630 0.605632 0.147090 0.057 Uiso 1 1 calc R U . . . C47 C 0.3795(5) 1.2533(5) 0.1594(3) 0.0355(19) Uani 1 1 d . . . . . H47A H 0.336884 1.276701 0.179085 0.043 Uiso 1 1 calc R U . . . H47B H 0.429796 1.298061 0.156004 0.043 Uiso 1 1 calc R U . . . C48 C 0.3334(5) 1.2087(5) 0.1026(3) 0.041(2) Uani 1 1 d . . . . . H48A H 0.280114 1.165883 0.104920 0.049 Uiso 1 1 calc R U . . . H48B H 0.374249 1.183767 0.082211 0.049 Uiso 1 1 calc R U . . . C49 C 0.3049(6) 1.2671(5) 0.0717(4) 0.046(2) Uani 1 1 d . . . . . H49A H 0.269291 1.295752 0.094411 0.056 Uiso 1 1 calc R U . . . H49B H 0.359086 1.307115 0.067210 0.056 Uiso 1 1 calc R U . . . C50 C 0.2518(7) 1.2274(7) 0.0171(5) 0.067(3) Uani 1 1 d . . . . . C51 C 0.1679(9) 1.2506(8) -0.0589(5) 0.092(4) Uani 1 1 d . . . . . H51A H 0.107848 1.218551 -0.055083 0.111 Uiso 1 1 calc R U . . . H51B H 0.194810 1.216959 -0.084716 0.111 Uiso 1 1 calc R U . . . C52 C 0.1622(12) 1.3249(10) -0.0791(6) 0.126(6) Uani 1 1 d . . . . . H52A H 0.138004 1.308929 -0.117920 0.188 Uiso 1 1 calc R U . . . H52B H 0.221862 1.362332 -0.073976 0.188 Uiso 1 1 calc R U . . . H52C H 0.123060 1.350497 -0.058318 0.188 Uiso 1 1 calc R U . . . C53 C 0.5021(5) 1.1884(4) 0.1757(3) 0.0306(18) Uani 1 1 d . . . . . C54 C 0.5447(5) 1.2044(4) 0.1326(3) 0.0331(18) Uani 1 1 d . . . . . H54 H 0.528238 1.232704 0.107603 0.040 Uiso 1 1 calc R U . . . C55 C 0.6189(5) 1.1711(4) 0.1315(3) 0.0351(19) Uani 1 1 d . . . . . H55 H 0.659459 1.173246 0.105412 0.042 Uiso 1 1 calc R U . . . C56 C 0.6207(5) 1.1357(4) 0.1747(3) 0.0323(18) Uani 1 1 d . . . . . C57 C 0.6799(5) 1.0857(4) 0.1912(3) 0.0330(18) Uani 1 1 d . . . . . C58 C 0.6203(5) 0.9978(4) 0.1847(3) 0.0319(18) Uani 1 1 d . . . . . C59 C 0.5432(5) 0.9665(4) 0.1465(3) 0.0366(19) Uani 1 1 d . . . . . H59 H 0.527336 0.998417 0.123969 0.044 Uiso 1 1 calc R U . . . C60 C 0.4887(5) 0.8884(5) 0.1410(3) 0.039(2) Uani 1 1 d . . . . . H60 H 0.435986 0.868741 0.115293 0.047 Uiso 1 1 calc R U . . . C61 C 0.5112(5) 0.8388(4) 0.1729(3) 0.0363(19) Uani 1 1 d . . . . . C62 C 0.5897(5) 0.8691(4) 0.2093(3) 0.0367(19) Uani 1 1 d . . . . . H62 H 0.606666 0.836464 0.230933 0.044 Uiso 1 1 calc R U . . . C63 C 0.6445(5) 0.9469(4) 0.2148(3) 0.0356(19) Uani 1 1 d . . . . . H63 H 0.698623 0.965501 0.239280 0.043 Uiso 1 1 calc R U . . . C64 C 0.4607(6) 0.7124(6) 0.1900(5) 0.065(3) Uani 1 1 d . . . . . H64 H 0.515113 0.724913 0.213517 0.078 Uiso 1 1 calc R U . . . C65 C 0.3961(6) 0.6356(5) 0.1842(4) 0.050(2) Uani 1 1 d . . . . . C66 C 0.3420(5) 0.5731(5) 0.1806(4) 0.043(2) Uani 1 1 d . . . . . C67 C 0.2740(5) 0.4984(4) 0.1773(4) 0.041(2) Uani 1 1 d . . . . . C68 C 0.1918(5) 0.4792(5) 0.1443(4) 0.045(2) Uani 1 1 d . . . . . H68 H 0.181036 0.513815 0.122441 0.053 Uiso 1 1 calc R U . . . C69 C 0.1252(5) 0.4088(5) 0.1434(4) 0.043(2) Uani 1 1 d . . . . . H69 H 0.069861 0.396407 0.120761 0.052 Uiso 1 1 calc R U . . . C70 C 0.1390(5) 0.3567(4) 0.1751(3) 0.0336(19) Uani 1 1 d . . . . . C71 C 0.2231(5) 0.3754(4) 0.2070(3) 0.037(2) Uani 1 1 d . . . . . H71 H 0.233958 0.340053 0.228266 0.044 Uiso 1 1 calc R U . . . C72 C 0.2903(5) 0.4445(4) 0.2079(3) 0.037(2) Uani 1 1 d . . . . . H72 H 0.346824 0.455402 0.228981 0.044 Uiso 1 1 calc R U . . . C73 C 0.7471(5) 1.0835(4) 0.1485(3) 0.0335(18) Uani 1 1 d . . . . . H73A H 0.712197 1.061503 0.111759 0.040 Uiso 1 1 calc R U . . . H73B H 0.781367 1.139041 0.150168 0.040 Uiso 1 1 calc R U . . . C74 C 0.8150(5) 1.0350(4) 0.1546(3) 0.0349(19) Uani 1 1 d . . . . . H74A H 0.859658 1.062468 0.187252 0.042 Uiso 1 1 calc R U . . . H74B H 0.783557 0.981392 0.158914 0.042 Uiso 1 1 calc R U . . . C75 C 0.8614(5) 1.0275(5) 0.1034(3) 0.040(2) Uani 1 1 d . . . . . H75A H 0.818736 0.988596 0.073004 0.048 Uiso 1 1 calc R U . . . H75B H 0.876210 1.079661 0.093539 0.048 Uiso 1 1 calc R U . . . C76 C 0.9459(6) 1.0018(5) 0.1083(4) 0.049(2) Uani 1 1 d . U . . . C77 C 1.0856(8) 1.0004(8) 0.0635(5) 0.084(3) Uani 1 1 d . U . . . H77A H 1.116941 1.028751 0.037754 0.101 Uiso 1 1 calc R U . . . H77B H 1.120116 1.020466 0.100503 0.101 Uiso 1 1 calc R U . . . C78 C 1.0650(9) 0.9189(8) 0.0457(6) 0.102(4) Uani 1 1 d . U . . . H78A H 1.120036 0.902981 0.044072 0.152 Uiso 1 1 calc R U . . . H78B H 1.030112 0.902065 0.009324 0.152 Uiso 1 1 calc R U . . . H78C H 1.029962 0.893710 0.071054 0.152 Uiso 1 1 calc R U . . . C79 C 0.7277(5) 1.1242(4) 0.2487(3) 0.0291(18) Uani 1 1 d . . . . . C80 C 0.8111(5) 1.1779(4) 0.2688(3) 0.0323(19) Uani 1 1 d . . . . . H80 H 0.853996 1.199530 0.247382 0.039 Uiso 1 1 calc R U . . . C81 C 0.8211(5) 1.1948(4) 0.3256(3) 0.0337(19) Uani 1 1 d . . . . . H81 H 0.871991 1.230610 0.349064 0.040 Uiso 1 1 calc R U . . . C82 C 0.7457(5) 1.1514(4) 0.3430(3) 0.0288(18) Uani 1 1 d . . . . . C83 C 0.7230(5) 1.1449(4) 0.4002(3) 0.0300(18) Uani 1 1 d . . . . . C84 C 0.6686(5) 1.0589(4) 0.4000(3) 0.0298(18) Uani 1 1 d . . . . . C85 C 0.6832(5) 0.9916(4) 0.3667(3) 0.0338(19) Uani 1 1 d . . . . . H85 H 0.727764 0.998723 0.343321 0.041 Uiso 1 1 calc R U . . . C86 C 0.6337(5) 0.9137(5) 0.3669(3) 0.041(2) Uani 1 1 d . . . . . H86 H 0.644394 0.869154 0.343531 0.049 Uiso 1 1 calc R U . . . C87 C 0.5683(5) 0.9022(4) 0.4018(4) 0.043(2) Uani 1 1 d . . . . . C88 C 0.5574(5) 0.9692(5) 0.4383(4) 0.043(2) Uani 1 1 d . . . . . H88 H 0.516678 0.962000 0.463976 0.051 Uiso 1 1 calc R U . . . C89 C 0.6059(5) 1.0456(4) 0.4369(3) 0.0369(19) Uani 1 1 d . . . . . H89 H 0.596795 1.090018 0.461290 0.044 Uiso 1 1 calc R U . . . C90 C 0.5079(5) 0.7627(5) 0.3738(4) 0.047(2) Uani 1 1 d . . . . . H90 H 0.546717 0.763433 0.346773 0.057 Uiso 1 1 calc R U . . . C91 C 0.4477(6) 0.6888(5) 0.3753(4) 0.043(2) Uani 1 1 d . . . . . C92 C 0.3940(5) 0.6253(5) 0.3759(3) 0.0354(19) Uani 1 1 d . . . . . C93 C 0.3284(5) 0.5537(4) 0.3791(3) 0.0348(19) Uani 1 1 d . . . . . C94 C 0.3341(5) 0.4766(4) 0.3548(3) 0.0361(19) Uani 1 1 d . . . . . H94 H 0.384430 0.471219 0.337380 0.043 Uiso 1 1 calc R U . . . C95 C 0.2674(5) 0.4090(4) 0.3560(3) 0.0348(19) Uani 1 1 d . . . . . H95 H 0.272597 0.358059 0.339072 0.042 Uiso 1 1 calc R U . . . C96 C 0.1915(5) 0.4142(4) 0.3821(3) 0.0326(18) Uani 1 1 d . . . . . C97 C 0.1873(5) 0.4902(4) 0.4085(3) 0.0333(19) Uani 1 1 d . . . . . H97 H 0.138600 0.495121 0.427687 0.040 Uiso 1 1 calc R U . . . C98 C 0.2539(5) 0.5588(4) 0.4068(3) 0.0352(19) Uani 1 1 d . . . . . H98 H 0.249268 0.609588 0.424493 0.042 Uiso 1 1 calc R U . . . C99 C 0.8103(5) 1.1698(4) 0.4410(3) 0.0341(18) Uani 1 1 d . . . . . H99A H 0.840143 1.226629 0.443310 0.041 Uiso 1 1 calc R U . . . H99B H 0.793317 1.165950 0.477459 0.041 Uiso 1 1 calc R U . . . C100 C 0.8795(5) 1.1236(5) 0.4297(3) 0.039(2) Uani 1 1 d . . . . . H10A H 0.850242 1.065818 0.423605 0.047 Uiso 1 1 calc R U . . . H10B H 0.904901 1.133344 0.396268 0.047 Uiso 1 1 calc R U . . . C101 C 0.9536(5) 1.1500(5) 0.4776(3) 0.041(2) Uani 1 1 d . . . . . H10C H 0.974706 1.208950 0.487202 0.049 Uiso 1 1 calc R U . . . H10D H 0.928311 1.133097 0.509323 0.049 Uiso 1 1 calc R U . . . C102 C 1.0332(6) 1.1183(6) 0.4683(4) 0.047(2) Uani 1 1 d . . . . . C103 C 1.1891(7) 1.1357(6) 0.5093(5) 0.068(3) Uani 1 1 d . . . . . H10E H 1.208715 1.136007 0.473044 0.082 Uiso 1 1 calc R U . . . H10F H 1.235160 1.175532 0.537452 0.082 Uiso 1 1 calc R U . . . C104 C 1.1734(9) 1.0584(7) 0.5198(5) 0.094(4) Uani 1 1 d . . . . . H10G H 1.223626 1.037340 0.510913 0.142 Uiso 1 1 calc R U . . . H10H H 1.118496 1.022783 0.497251 0.142 Uiso 1 1 calc R U . . . H10I H 1.167282 1.061779 0.558406 0.142 Uiso 1 1 calc R U . . . C105 C -0.1489(5) 0.4531(4) 0.3906(3) 0.0303(18) Uani 1 1 d . . . . . C106 C -0.1949(5) 0.4110(4) 0.3328(3) 0.0308(18) Uani 1 1 d . . . . . C107 C -0.2796(5) 0.3608(4) 0.3132(4) 0.035(2) Uani 1 1 d . . . . . H107 H -0.322262 0.338598 0.334557 0.042 Uiso 1 1 calc R U . . . C108 C -0.2918(5) 0.3481(4) 0.2550(4) 0.0346(19) Uani 1 1 d . . . . . H108 H -0.344086 0.316115 0.231106 0.042 Uiso 1 1 calc R U . . . C109 C -0.2142(5) 0.3905(4) 0.2397(3) 0.0354(19) Uani 1 1 d . . . . . C110 C -0.1919(5) 0.4038(4) 0.1840(3) 0.0334(19) Uani 1 1 d . . . . . C111 C -0.2768(5) 0.3913(5) 0.1441(4) 0.044(2) Uani 1 1 d . . . . . H11A H -0.318732 0.339477 0.142830 0.066 Uiso 1 1 calc R U . . . H11B H -0.260661 0.392990 0.107650 0.066 Uiso 1 1 calc R U . . . H11C H -0.304642 0.433633 0.156678 0.066 Uiso 1 1 calc R U . . . C112 C -0.1401(5) 0.3459(4) 0.1587(3) 0.0355(19) Uani 1 1 d . . . . . C113 C -0.1539(5) 0.2957(5) 0.1076(4) 0.040(2) Uani 1 1 d . . . . . H113 H -0.201519 0.286535 0.079333 0.048 Uiso 1 1 calc R U . . . C114 C -0.0802(5) 0.2591(5) 0.1055(4) 0.041(2) Uani 1 1 d . . . . . H114 H -0.071349 0.222219 0.075018 0.049 Uiso 1 1 calc R U . . . C115 C -0.0263(5) 0.2870(4) 0.1547(3) 0.0322(18) Uani 1 1 d . . . . . C116 C 0.0638(5) 0.2782(4) 0.1740(3) 0.0337(19) Uani 1 1 d . . . . . C117 C 0.0839(5) 0.2097(4) 0.1317(4) 0.041(2) Uani 1 1 d . . . . . H11D H 0.037468 0.159691 0.128731 0.062 Uiso 1 1 calc R U . . . H11E H 0.142003 0.203688 0.143808 0.062 Uiso 1 1 calc R U . . . H11F H 0.084791 0.222881 0.095991 0.062 Uiso 1 1 calc R U . . . C118 C 0.0679(5) 0.2600(4) 0.2298(4) 0.036(2) Uani 1 1 d . . . . . C119 C 0.0584(5) 0.1875(4) 0.2448(3) 0.0345(19) Uani 1 1 d . . . . . H119 H 0.044514 0.136535 0.220311 0.041 Uiso 1 1 calc R U . . . C120 C 0.0730(5) 0.2029(4) 0.3031(4) 0.039(2) Uani 1 1 d . . . . . H120 H 0.071211 0.164022 0.323705 0.047 Uiso 1 1 calc R U . . . C121 C 0.0906(5) 0.2853(4) 0.3247(3) 0.0323(19) Uani 1 1 d . . . . . C122 C 0.1168(5) 0.3372(4) 0.3821(3) 0.0310(18) Uani 1 1 d . . . . . C123 C 0.1545(5) 0.2904(5) 0.4196(4) 0.043(2) Uani 1 1 d . . . . . H12A H 0.107907 0.242273 0.420586 0.064 Uiso 1 1 calc R U . . . H12B H 0.173934 0.324252 0.456531 0.064 Uiso 1 1 calc R U . . . H12C H 0.205371 0.275369 0.404940 0.064 Uiso 1 1 calc R U . . . C124 C 0.0363(5) 0.3579(4) 0.4061(3) 0.0327(18) Uani 1 1 d . . . . . C125 C 0.0142(5) 0.3671(4) 0.4582(3) 0.0350(19) Uani 1 1 d . . . . . H125 H 0.042748 0.353146 0.487635 0.042 Uiso 1 1 calc R U . . . C126 C -0.0577(5) 0.4006(4) 0.4608(3) 0.0368(19) Uani 1 1 d . . . . . H126 H -0.085594 0.412974 0.492176 0.044 Uiso 1 1 calc R U . . . C127 C -0.0808(5) 0.4125(4) 0.4101(3) 0.0333(19) Uani 1 1 d . . . . . C128 C -0.2201(5) 0.4506(5) 0.4309(4) 0.041(2) Uani 1 1 d . . . . . H12D H -0.248346 0.395195 0.431722 0.061 Uiso 1 1 calc R U . . . H12E H -0.265582 0.474054 0.418555 0.061 Uiso 1 1 calc R U . . . H12F H -0.191078 0.480948 0.467512 0.061 Uiso 1 1 calc R U . . . Cl1R Cl 0.6537(4) -0.0387(4) -0.0024(3) 0.0857(19) Uani 0.5 1 d . . P A -1 Cl2R Cl 0.3006(5) -0.1034(4) 0.0067(3) 0.0720(17) Uani 0.5 1 d . . P A -1 Cl3R Cl 0.6629(5) 0.1386(4) -0.0123(3) 0.0741(17) Uani 0.5 1 d . . P A -1 C1R C 0.4048(8) 0.0426(8) -0.0030(6) 0.057(4) Uani 0.5 1 d G U P A -1 H1R H 0.351831 0.058893 -0.002973 0.069 Uiso 0.5 1 calc R U P A -1 C2R C 0.4019(7) -0.0343(7) 0.0008(6) 0.057(4) Uani 0.5 1 d G U P A -1 C3R C 0.4794(9) -0.0581(6) 0.0008(6) 0.057(4) Uani 0.5 1 d G U P A -1 H3R H 0.477448 -0.110683 0.003401 0.068 Uiso 0.5 1 calc R U P A -1 C4R C 0.5597(7) -0.0050(9) -0.0031(7) 0.058(4) Uani 0.5 1 d G U P A -1 C5R C 0.5626(7) 0.0719(8) -0.0069(6) 0.061(4) Uani 0.5 1 d G U P A -1 C6R C 0.4851(10) 0.0957(6) -0.0069(5) 0.059(4) Uani 0.5 1 d G U P A -1 H6R H 0.487066 0.148262 -0.009519 0.071 Uiso 0.5 1 calc R U P A -1 F1A F 0.1938(4) 0.6663(3) 0.2897(3) 0.0876(19) Uani 1 1 d . U . . . F2A F 0.2775(4) 0.7785(4) 0.3923(3) 0.088(2) Uani 1 1 d . U . . . C1A C 0.3634(7) 0.8954(6) 0.2912(5) 0.066(2) Uani 1 1 d . U . . . C2A C 0.3493(8) 0.8717(7) 0.3412(5) 0.077(3) Uani 1 1 d . U . . . H2A H 0.379273 0.907281 0.374712 0.093 Uiso 1 1 calc R U . . . C3A C 0.2926(8) 0.7977(7) 0.3419(6) 0.079(3) Uani 1 1 d . U . . . C4A C 0.2527(8) 0.7474(7) 0.2914(6) 0.082(3) Uani 1 1 d . U . . . C5A C 0.2635(8) 0.7671(7) 0.2404(6) 0.088(3) Uani 1 1 d . U . . . H5A H 0.233104 0.732045 0.206886 0.106 Uiso 1 1 calc R U . . . C6A C 0.3244(8) 0.8451(7) 0.2432(5) 0.080(3) Uani 1 1 d . U . . . H6A H 0.336972 0.860784 0.210375 0.096 Uiso 1 1 calc R U . . . C7A C 0.4255(7) 0.9810(8) 0.2919(4) 0.060(3) Uani 1 1 d . . . . . N1A N 0.4664(6) 1.0344(6) 0.2945(4) 0.057(2) Uani 1 1 d . . . . . C1S C 0.4469(12) 0.5423(9) 0.0566(9) 0.102(5) Uani 0.5 1 d G U P B 1 C2S C 0.5137(14) 0.5446(9) 0.0968(9) 0.110(5) Uani 0.5 1 d G U P B 1 C3S C 0.5886(13) 0.6103(10) 0.1121(8) 0.102(5) Uani 0.5 1 d G U P B 1 H3S H 0.634218 0.611837 0.139516 0.122 Uiso 0.5 1 calc R U P B 1 C4S C 0.5968(11) 0.6736(8) 0.0872(8) 0.099(5) Uani 0.5 1 d G U P B 1 H4S H 0.648011 0.718492 0.097686 0.119 Uiso 0.5 1 calc R U P B 1 C5S C 0.5301(14) 0.6713(9) 0.0471(8) 0.098(5) Uani 0.5 1 d G U P B 1 C6S C 0.4551(13) 0.6057(11) 0.0317(8) 0.098(5) Uani 0.5 1 d G U P B 1 H6S H 0.409534 0.604114 0.004300 0.117 Uiso 0.5 1 calc R U P B 1 Cl1S Cl 0.5077(15) 0.4612(13) 0.1186(10) 0.193(7) Uani 0.5 1 d . U P B 1 Cl2S Cl 0.3498(4) 0.4623(4) 0.0323(3) 0.0789(16) Uani 0.5 1 d . U P B 1 Cl3S Cl 0.5373(6) 0.7547(4) 0.0151(3) 0.116(3) Uani 0.5 1 d . U P B 1 F1U F 0.7135(15) 0.7350(13) 0.2572(10) 0.148(9) Uani 0.5 1 d D U P C 1 F2U F 0.7769(14) 0.8072(15) 0.1780(7) 0.147(7) Uani 0.5 1 d D U P C 1 C1U C 0.783(3) 0.804(2) 0.2719(9) 0.100(7) Uani 0.5 1 d D U P C 1 C2U C 0.818(2) 0.8361(18) 0.3264(8) 0.098(7) Uani 0.5 1 d D U P C 1 H2U H 0.798168 0.810724 0.354470 0.117 Uiso 0.5 1 calc R U P C 1 C3U C 0.8870(16) 0.9098(17) 0.3375(9) 0.095(6) Uani 0.5 1 d D U P C 1 H3U H 0.914096 0.934010 0.374093 0.114 Uiso 0.5 1 calc R U P C 1 C4U C 0.9151(17) 0.9466(14) 0.2970(14) 0.095(6) Uani 0.5 1 d D U P C 1 H4U H 0.958995 0.996871 0.305980 0.114 Uiso 0.5 1 calc R U P C 1 C5U C 0.8799(19) 0.9109(18) 0.2434(11) 0.094(6) Uani 0.5 1 d D U P C 1 H5U H 0.899830 0.935620 0.214991 0.113 Uiso 0.5 1 calc R U P C 1 C6U C 0.814(2) 0.8375(17) 0.2316(8) 0.099(6) Uani 0.5 1 d D U P C 1 F1U' F 0.7240(12) 0.7350(8) 0.2839(6) 0.070(4) Uani 0.5 1 d D U P D 2 F2U' F 0.7539(10) 0.7560(8) 0.1833(5) 0.078(4) Uani 0.5 1 d D U P D 2 C1U' C 0.785(2) 0.8036(14) 0.2800(6) 0.048(4) Uani 0.5 1 d D U P D 2 C2U' C 0.8316(18) 0.8596(12) 0.3268(6) 0.052(4) Uani 0.5 1 d D U P D 2 H2U' H 0.824726 0.851381 0.362308 0.062 Uiso 0.5 1 calc R U P D 2 C3U' C 0.8907(14) 0.9301(11) 0.3180(9) 0.047(4) Uani 0.5 1 d D U P D 2 H3U' H 0.921054 0.971917 0.348549 0.057 Uiso 0.5 1 calc R U P D 2 C4U' C 0.9047(15) 0.9391(11) 0.2666(11) 0.052(4) Uani 0.5 1 d D U P D 2 H4U' H 0.945696 0.986084 0.262076 0.062 Uiso 0.5 1 calc R U P D 2 C5U' C 0.8597(15) 0.8805(13) 0.2214(8) 0.052(4) Uani 0.5 1 d D U P D 2 H5U' H 0.869976 0.885981 0.185726 0.062 Uiso 0.5 1 calc R U P D 2 C6U' C 0.7984(16) 0.8126(12) 0.2293(6) 0.049(4) Uani 0.5 1 d D U P D 2 F1T F 0.9791(16) 0.4477(14) 1.0391(9) 0.096(8) Uani 0.5 1 d D U P E 1 F2T F 0.8434(13) 0.4744(9) 1.0133(7) 0.130(5) Uani 0.5 1 d D U P E 1 C1T C 0.9199(14) 0.3844(11) 0.9956(9) 0.082(6) Uani 0.5 1 d DG U P E 1 C2T C 0.9318(15) 0.3126(11) 0.9688(10) 0.086(6) Uani 0.5 1 d DG U P E 1 H2T H 0.984309 0.298914 0.978628 0.103 Uiso 0.5 1 calc R U P E 1 C3T C 0.8667(16) 0.2607(10) 0.9276(9) 0.081(6) Uani 0.5 1 d DG U P E 1 H3T H 0.874864 0.211595 0.909228 0.097 Uiso 0.5 1 calc R U P E 1 C4T C 0.7898(14) 0.2807(11) 0.9132(8) 0.084(7) Uani 0.5 1 d DG U P E 1 H4T H 0.745406 0.245241 0.884995 0.101 Uiso 0.5 1 calc R U P E 1 C5T C 0.7779(12) 0.3525(12) 0.9400(9) 0.085(6) Uani 0.5 1 d DG U P E 1 H5T H 0.725390 0.366205 0.930162 0.102 Uiso 0.5 1 calc R U P E 1 C6T C 0.8430(14) 0.4044(11) 0.9812(9) 0.084(6) Uani 0.5 1 d DG U P E 1 F1T' F 0.9959(9) 0.2950(10) 0.9864(7) 0.111(5) Uani 0.5 1 d D U P F 2 F2T' F 0.9935(15) 0.4236(14) 1.0308(11) 0.102(7) Uani 0.5 1 d D U P F 2 C1T' C 0.9184(15) 0.3164(14) 0.9654(13) 0.086(6) Uani 0.5 1 d D U P F 2 C2T' C 0.8458(15) 0.2711(14) 0.9267(12) 0.083(6) Uani 0.5 1 d D U P F 2 H2T' H 0.846489 0.221014 0.905224 0.100 Uiso 0.5 1 calc R U P F 2 C3T' C 0.7719(13) 0.2990(14) 0.9196(12) 0.086(7) Uani 0.5 1 d D U P F 2 H3T' H 0.720529 0.266562 0.894996 0.103 Uiso 0.5 1 calc R U P F 2 C4T' C 0.7733(14) 0.3746(15) 0.9484(13) 0.084(6) Uani 0.5 1 d D U P F 2 H4T' H 0.725592 0.395934 0.940937 0.101 Uiso 0.5 1 calc R U P F 2 C5T' C 0.8448(15) 0.4188(14) 0.9881(13) 0.084(6) Uani 0.5 1 d D U P F 2 H5T' H 0.842782 0.467521 1.010910 0.101 Uiso 0.5 1 calc R U P F 2 C6T' C 0.9192(15) 0.3916(14) 0.9946(13) 0.085(6) Uani 0.5 1 d D U P F 2 O1W O 0.0727(5) 0.4874(4) 0.2764(3) 0.0627(18) Uani 1 1 d D . . . . H1W H 0.111(6) 0.530(3) 0.291(3) 0.094 Uiso 1 1 d D U . . . H2W H 0.063(7) 0.485(6) 0.2432(9) 0.094 Uiso 1 1 d D U . . . C1S' C 0.4450(10) 0.6168(8) 0.0211(7) 0.065(4) Uani 0.5 1 d G U P G 2 C2S' C 0.5219(10) 0.6444(7) 0.0589(7) 0.078(4) Uani 0.5 1 d G U P G 2 C3S' C 0.5443(9) 0.5948(10) 0.0897(7) 0.079(5) Uani 0.5 1 d G U P G 2 H3S' H 0.596812 0.613687 0.115524 0.094 Uiso 0.5 1 calc R U P G 2 C4S' C 0.4899(11) 0.5175(9) 0.0826(7) 0.066(4) Uani 0.5 1 d G U P G 2 C5S' C 0.4130(10) 0.4898(7) 0.0448(7) 0.076(4) Uani 0.5 1 d G U P G 2 H5S' H 0.375832 0.436978 0.040006 0.091 Uiso 0.5 1 calc R U P G 2 C6S' C 0.3906(8) 0.5394(8) 0.0140(6) 0.072(4) Uani 0.5 1 d G U P G 2 H6S' H 0.338091 0.520541 -0.011809 0.086 Uiso 0.5 1 calc R U P G 2 Cl1' Cl 0.5049(5) 0.4557(5) 0.1214(3) 0.0505(19) Uani 0.5 1 d . U P G 2 Cl2' Cl 0.4206(5) 0.6817(4) -0.0170(3) 0.098(2) Uani 0.5 1 d . U P G 2 Cl3' Cl 0.5931(6) 0.7376(6) 0.0672(4) 0.128(3) Uani 0.5 1 d . U P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C2 0.025(4) 0.033(4) 0.040(5) 0.006(4) -0.001(3) 0.009(3) N3 0.022(3) 0.025(3) 0.047(4) 0.016(3) 0.010(3) 0.009(3) O3 0.078(5) 0.086(5) 0.058(5) 0.025(4) -0.008(4) 0.030(4) C3 0.031(4) 0.026(4) 0.043(5) 0.002(4) 0.001(4) 0.008(3) N4 0.023(3) 0.022(3) 0.044(4) 0.009(3) 0.009(3) 0.009(3) N5 0.030(4) 0.039(4) 0.079(6) 0.022(4) -0.001(4) 0.002(3) O4 0.212(12) 0.057(5) 0.101(7) 0.006(5) -0.085(7) 0.023(6) C4 0.037(4) 0.018(4) 0.046(5) 0.016(4) 0.015(4) 0.014(3) O5 0.065(4) 0.125(5) 0.052(4) 0.018(4) 0.018(3) 0.060(4) C5 0.023(4) 0.029(4) 0.042(5) 0.007(4) 0.010(3) 0.012(3) N6 0.031(4) 0.033(4) 0.057(5) 0.013(3) 0.013(3) 0.008(3) O6 0.046(3) 0.053(4) 0.056(4) 0.017(3) 0.016(3) 0.028(3) C6 0.019(4) 0.028(4) 0.043(5) 0.006(4) 0.005(3) 0.012(3) N7 0.036(4) 0.031(4) 0.072(5) 0.014(4) 0.003(4) 0.001(3) O7 0.056(4) 0.112(6) 0.061(5) 0.012(4) -0.001(4) 0.047(4) C7 0.024(4) 0.031(4) 0.049(5) 0.013(4) 0.001(4) 0.011(3) N8 0.075(6) 0.033(5) 0.089(7) 0.008(4) 0.041(5) 0.006(4) O8 0.042(3) 0.047(4) 0.053(4) 0.005(3) 0.005(3) 0.023(3) C8 0.032(5) 0.030(4) 0.072(6) 0.025(4) 0.004(4) 0.008(4) N9 0.026(3) 0.030(3) 0.046(4) 0.013(3) 0.005(3) 0.013(3) N10 0.028(4) 0.029(3) 0.042(4) 0.006(3) 0.002(3) 0.004(3) C9 0.026(4) 0.026(4) 0.066(6) 0.017(4) 0.006(4) 0.002(4) C10 0.021(4) 0.037(5) 0.055(6) 0.009(4) 0.002(4) 0.007(4) N11 0.026(3) 0.025(3) 0.044(4) 0.006(3) 0.006(3) 0.008(3) C11 0.032(4) 0.024(4) 0.044(5) 0.014(4) 0.013(4) 0.013(3) N12 0.024(3) 0.027(3) 0.045(4) 0.010(3) 0.010(3) 0.006(3) C12 0.037(5) 0.029(4) 0.061(6) 0.015(4) 0.008(4) 0.008(4) C13 0.027(4) 0.026(5) 0.048(5) 0.009(4) 0.006(4) 0.005(4) C1 0.022(4) 0.031(4) 0.044(5) 0.015(4) 0.005(3) 0.013(3) N1 0.025(3) 0.021(3) 0.044(4) 0.000(3) 0.004(3) 0.010(3) O1 0.043(3) 0.038(3) 0.053(4) 0.003(3) 0.013(3) 0.014(3) N2 0.024(3) 0.024(3) 0.044(4) 0.010(3) 0.006(3) 0.005(3) O2 0.043(3) 0.041(4) 0.055(4) 0.007(3) 0.017(3) 0.013(3) C14 0.028(4) 0.040(5) 0.042(5) 0.005(4) 0.007(4) 0.011(4) C15 0.029(4) 0.024(4) 0.047(5) 0.003(4) 0.008(4) 0.004(3) C16 0.022(4) 0.033(5) 0.090(7) 0.024(5) 0.016(4) 0.006(4) C17 0.032(5) 0.031(5) 0.080(7) 0.020(4) 0.014(4) 0.012(4) C18 0.029(4) 0.021(4) 0.041(5) 0.007(3) 0.006(3) 0.007(3) C19 0.028(4) 0.027(4) 0.082(7) 0.008(4) 0.013(4) 0.010(4) C20 0.032(5) 0.029(5) 0.081(7) 0.012(4) 0.001(4) 0.005(4) C21 0.033(4) 0.021(4) 0.043(5) 0.008(3) 0.013(4) 0.013(3) C22 0.037(4) 0.028(4) 0.047(5) 0.009(4) 0.011(4) 0.015(4) C23 0.042(5) 0.041(5) 0.043(5) 0.009(4) 0.005(4) 0.020(4) C24 0.027(4) 0.043(5) 0.052(6) 0.004(5) 0.007(4) 0.021(4) C25 0.051(5) 0.042(5) 0.040(5) 0.003(4) 0.015(4) 0.014(4) C26 0.055(6) 0.067(6) 0.054(6) 0.010(5) 0.008(5) 0.017(5) C27 0.027(4) 0.025(4) 0.039(5) 0.002(4) 0.007(3) 0.010(3) C28 0.032(4) 0.021(4) 0.049(6) 0.007(4) 0.010(4) 0.009(3) C29 0.040(5) 0.027(4) 0.043(5) 0.015(4) 0.009(4) 0.017(4) C30 0.022(4) 0.031(4) 0.039(5) 0.011(4) 0.008(3) 0.014(3) C31 0.019(4) 0.029(4) 0.050(5) 0.013(4) 0.006(3) 0.011(3) C32 0.024(4) 0.026(4) 0.043(5) 0.017(4) 0.004(3) 0.009(3) C33 0.026(4) 0.025(4) 0.054(5) 0.009(4) 0.003(4) 0.014(3) C34 0.020(4) 0.034(5) 0.052(5) 0.015(4) 0.013(4) 0.004(3) C35 0.026(4) 0.027(4) 0.050(5) 0.011(4) 0.012(4) 0.009(3) C36 0.043(5) 0.032(5) 0.062(6) 0.004(4) 0.015(4) 0.019(4) C37 0.027(4) 0.032(5) 0.039(5) 0.007(4) 0.008(3) 0.013(4) C38 0.060(6) 0.030(5) 0.064(6) 0.008(4) 0.022(5) 0.010(4) C39 0.046(5) 0.031(5) 0.064(6) 0.020(4) 0.013(4) 0.007(4) C40 0.039(5) 0.045(6) 0.057(6) 0.013(4) 0.011(4) 0.012(4) C41 0.041(5) 0.027(5) 0.069(6) 0.019(4) 0.017(4) 0.008(4) C42 0.045(5) 0.035(5) 0.065(6) 0.022(4) 0.018(4) 0.018(4) C43 0.032(4) 0.034(5) 0.061(6) 0.014(4) 0.012(4) 0.007(4) C44 0.020(4) 0.029(4) 0.058(6) 0.019(4) -0.001(4) 0.006(3) C45 0.034(4) 0.031(4) 0.047(5) 0.013(4) 0.011(4) 0.010(4) C46 0.033(5) 0.040(5) 0.074(7) 0.024(5) 0.015(4) 0.006(4) C47 0.034(4) 0.035(4) 0.041(5) 0.014(4) 0.007(4) 0.012(4) C48 0.034(5) 0.037(5) 0.055(6) 0.017(4) 0.004(4) 0.014(4) C49 0.049(5) 0.048(5) 0.051(6) 0.023(4) 0.006(4) 0.018(4) C50 0.074(7) 0.062(7) 0.071(8) 0.028(6) -0.015(6) 0.026(6) C51 0.098(9) 0.113(10) 0.064(8) 0.021(7) -0.025(7) 0.038(8) C52 0.155(15) 0.166(15) 0.093(11) 0.062(10) 0.005(10) 0.088(13) C53 0.031(4) 0.022(4) 0.039(5) 0.012(3) 0.004(4) 0.004(3) C54 0.028(4) 0.032(4) 0.044(5) 0.017(4) 0.003(4) 0.011(3) C55 0.025(4) 0.039(5) 0.047(5) 0.017(4) 0.009(4) 0.012(4) C56 0.022(4) 0.025(4) 0.047(5) 0.008(4) 0.005(4) 0.003(3) C57 0.027(4) 0.030(4) 0.044(5) 0.009(4) 0.008(4) 0.010(3) C58 0.022(4) 0.031(4) 0.046(5) 0.008(4) 0.012(4) 0.012(3) C59 0.029(4) 0.032(4) 0.045(5) 0.003(4) -0.001(4) 0.008(4) C60 0.028(4) 0.038(5) 0.049(5) 0.010(4) 0.003(4) 0.005(4) C61 0.031(4) 0.025(4) 0.054(5) 0.011(4) 0.005(4) 0.007(4) C62 0.038(5) 0.030(4) 0.046(5) 0.014(4) 0.006(4) 0.010(4) C63 0.026(4) 0.027(4) 0.054(5) 0.009(4) 0.003(4) 0.010(3) C64 0.046(6) 0.050(6) 0.095(8) 0.033(6) -0.010(5) -0.001(5) C65 0.039(5) 0.046(6) 0.069(7) 0.018(5) 0.013(5) 0.013(5) C66 0.033(5) 0.028(5) 0.066(6) 0.016(4) 0.011(4) 0.003(4) C67 0.036(5) 0.028(4) 0.057(6) 0.007(4) 0.015(4) 0.008(4) C68 0.034(5) 0.046(5) 0.063(6) 0.027(4) 0.004(4) 0.017(4) C69 0.029(4) 0.046(5) 0.058(6) 0.024(4) 0.006(4) 0.008(4) C70 0.024(4) 0.023(4) 0.052(5) 0.003(4) 0.013(4) 0.005(3) C71 0.035(5) 0.030(4) 0.052(5) 0.012(4) 0.013(4) 0.014(4) C72 0.023(4) 0.029(4) 0.057(6) 0.012(4) 0.006(4) 0.003(3) C73 0.030(4) 0.031(4) 0.040(5) 0.005(4) 0.015(4) 0.011(3) C74 0.031(4) 0.029(4) 0.048(5) 0.011(4) 0.010(4) 0.012(3) C75 0.028(4) 0.042(5) 0.049(5) 0.003(4) 0.007(4) 0.012(4) C76 0.051(5) 0.059(5) 0.043(5) 0.008(4) 0.009(4) 0.029(4) C77 0.099(6) 0.119(6) 0.063(6) 0.019(6) 0.011(5) 0.082(6) C78 0.087(8) 0.107(8) 0.112(10) 0.038(8) 0.004(7) 0.024(7) C79 0.027(4) 0.024(4) 0.044(5) 0.015(4) 0.017(4) 0.011(3) C80 0.023(4) 0.024(4) 0.052(6) 0.011(4) 0.011(4) 0.006(3) C81 0.014(4) 0.026(4) 0.053(6) 0.004(4) 0.001(3) -0.003(3) C82 0.026(4) 0.019(4) 0.045(5) 0.007(3) -0.003(4) 0.016(3) C83 0.026(4) 0.019(4) 0.047(5) 0.007(3) 0.006(4) 0.012(3) C84 0.021(4) 0.025(4) 0.044(5) 0.010(4) 0.000(3) 0.008(3) C85 0.032(4) 0.024(4) 0.051(5) 0.009(4) 0.013(4) 0.014(3) C86 0.048(5) 0.031(5) 0.049(5) 0.010(4) 0.012(4) 0.020(4) C87 0.039(5) 0.019(4) 0.068(6) 0.010(4) 0.019(4) 0.002(4) C88 0.042(5) 0.033(5) 0.058(6) 0.019(4) 0.022(4) 0.009(4) C89 0.042(5) 0.022(4) 0.049(5) 0.005(4) 0.008(4) 0.015(4) C90 0.036(5) 0.034(5) 0.079(7) 0.021(5) 0.028(5) 0.010(4) C91 0.041(5) 0.031(5) 0.056(6) 0.001(4) 0.007(4) 0.015(4) C92 0.028(4) 0.035(5) 0.045(5) 0.006(4) 0.005(4) 0.013(4) C93 0.030(4) 0.025(4) 0.049(5) 0.010(4) 0.004(4) 0.007(4) C94 0.030(4) 0.037(5) 0.044(5) 0.009(4) 0.004(4) 0.016(4) C95 0.030(4) 0.027(4) 0.050(5) 0.007(4) 0.004(4) 0.014(4) C96 0.026(4) 0.030(4) 0.045(5) 0.014(4) -0.003(4) 0.011(3) C97 0.027(4) 0.026(4) 0.049(5) 0.008(4) 0.007(4) 0.010(3) C98 0.031(4) 0.023(4) 0.051(5) 0.004(4) 0.004(4) 0.011(4) C99 0.030(4) 0.028(4) 0.041(5) 0.003(4) 0.001(4) 0.008(3) C100 0.038(5) 0.037(5) 0.046(5) 0.007(4) 0.003(4) 0.018(4) C101 0.037(5) 0.046(5) 0.046(5) 0.009(4) 0.006(4) 0.023(4) C102 0.043(5) 0.054(6) 0.053(6) 0.015(5) 0.001(5) 0.028(5) C103 0.062(7) 0.067(7) 0.089(8) 0.025(6) 0.030(6) 0.031(6) C104 0.089(9) 0.087(9) 0.094(10) 0.033(7) 0.001(7) -0.004(7) C105 0.025(4) 0.024(4) 0.048(5) 0.013(4) 0.015(4) 0.011(3) C106 0.029(4) 0.024(4) 0.046(5) 0.011(4) 0.009(4) 0.015(3) C107 0.023(4) 0.023(4) 0.063(6) 0.018(4) 0.013(4) 0.005(3) C108 0.019(4) 0.025(4) 0.060(6) 0.011(4) 0.006(4) 0.006(3) C109 0.034(5) 0.026(4) 0.051(6) 0.011(4) 0.009(4) 0.015(4) C110 0.024(4) 0.025(4) 0.052(5) 0.007(4) 0.003(4) 0.011(3) C111 0.027(4) 0.038(5) 0.066(6) 0.014(4) 0.003(4) 0.007(4) C112 0.024(4) 0.029(4) 0.051(6) 0.014(4) -0.002(4) 0.002(3) C113 0.028(4) 0.038(5) 0.050(6) 0.013(4) -0.002(4) 0.002(4) C114 0.035(5) 0.035(5) 0.047(6) 0.001(4) 0.004(4) 0.010(4) C115 0.026(4) 0.022(4) 0.045(5) 0.003(4) 0.007(4) 0.004(3) C116 0.023(4) 0.027(4) 0.047(5) 0.003(4) 0.003(4) 0.006(3) C117 0.034(4) 0.031(4) 0.056(6) 0.003(4) 0.010(4) 0.009(4) C118 0.018(4) 0.030(4) 0.057(6) 0.003(4) 0.009(4) 0.008(3) C119 0.031(4) 0.022(4) 0.053(6) 0.010(4) 0.004(4) 0.013(3) C120 0.031(4) 0.027(4) 0.069(7) 0.021(4) 0.010(4) 0.014(4) C121 0.024(4) 0.026(4) 0.050(5) 0.013(4) 0.008(4) 0.009(3) C122 0.030(4) 0.026(4) 0.044(5) 0.016(4) 0.008(4) 0.012(3) C123 0.034(5) 0.034(4) 0.067(6) 0.016(4) 0.006(4) 0.015(4) C124 0.030(4) 0.026(4) 0.047(5) 0.016(4) 0.006(4) 0.011(3) C125 0.039(5) 0.027(4) 0.045(5) 0.015(4) 0.011(4) 0.013(4) C126 0.040(5) 0.030(4) 0.044(5) 0.011(4) 0.010(4) 0.013(4) C127 0.026(4) 0.023(4) 0.052(6) 0.008(4) 0.015(4) 0.007(3) C128 0.029(4) 0.035(4) 0.064(6) 0.021(4) 0.013(4) 0.008(4) Cl1R 0.067(4) 0.106(5) 0.081(4) -0.005(3) -0.002(3) 0.045(4) Cl2R 0.073(4) 0.081(4) 0.056(4) 0.005(3) 0.011(3) 0.019(3) Cl3R 0.067(4) 0.083(5) 0.054(4) 0.003(3) 0.001(3) 0.002(3) C1R 0.066(10) 0.058(9) 0.040(7) -0.009(7) 0.002(8) 0.025(8) C2R 0.068(10) 0.056(9) 0.042(7) -0.007(7) 0.001(7) 0.026(7) C3R 0.067(11) 0.054(10) 0.046(7) -0.005(7) -0.003(8) 0.028(7) C4R 0.068(11) 0.055(9) 0.046(7) -0.006(7) -0.008(7) 0.026(7) C5R 0.071(10) 0.061(9) 0.043(7) -0.006(7) -0.007(7) 0.021(8) C6R 0.069(10) 0.060(9) 0.041(7) -0.008(7) 0.002(7) 0.022(7) F1A 0.070(4) 0.066(4) 0.124(5) 0.034(4) 0.030(4) 0.001(3) F2A 0.083(4) 0.095(4) 0.131(6) 0.075(4) 0.053(4) 0.054(4) C1A 0.054(5) 0.061(5) 0.086(6) 0.013(5) 0.002(5) 0.026(4) C2A 0.070(5) 0.076(6) 0.093(6) 0.019(5) 0.006(5) 0.035(5) C3A 0.064(5) 0.085(6) 0.098(6) 0.024(5) 0.020(5) 0.037(5) C4A 0.072(5) 0.080(6) 0.101(6) 0.027(5) 0.018(5) 0.029(5) C5A 0.083(6) 0.082(6) 0.101(7) 0.023(5) 0.012(6) 0.025(5) C6A 0.071(6) 0.082(6) 0.091(6) 0.021(5) 0.009(5) 0.028(5) C7A 0.037(6) 0.094(9) 0.052(7) 0.000(7) 0.000(5) 0.038(6) N1A 0.038(5) 0.077(7) 0.057(6) 0.009(5) 0.006(4) 0.024(5) C1S 0.123(10) 0.072(8) 0.132(10) 0.032(8) 0.066(9) 0.043(8) C2S 0.136(11) 0.074(8) 0.150(11) 0.041(9) 0.076(9) 0.052(8) C3S 0.129(11) 0.063(8) 0.150(11) 0.052(9) 0.097(9) 0.048(8) C4S 0.129(11) 0.060(8) 0.141(11) 0.049(8) 0.084(9) 0.046(8) C5S 0.125(10) 0.061(8) 0.133(10) 0.033(8) 0.079(9) 0.046(8) C6S 0.122(11) 0.064(8) 0.131(11) 0.026(9) 0.070(9) 0.050(8) Cl1S 0.204(14) 0.146(13) 0.238(15) 0.030(11) 0.039(12) 0.076(11) Cl2S 0.074(4) 0.082(4) 0.091(4) 0.026(3) 0.021(3) 0.032(3) Cl3S 0.165(7) 0.094(5) 0.123(6) 0.054(4) 0.072(5) 0.060(5) F1U 0.099(13) 0.136(15) 0.22(2) 0.058(15) 0.021(16) 0.049(11) F2U 0.124(14) 0.167(16) 0.146(15) 0.035(14) 0.000(12) 0.041(14) C1U 0.075(11) 0.119(13) 0.144(13) 0.066(11) 0.032(10) 0.059(10) C2U 0.075(11) 0.121(13) 0.137(13) 0.068(11) 0.034(10) 0.063(10) C3U 0.068(11) 0.125(13) 0.132(13) 0.060(11) 0.039(10) 0.064(10) C4U 0.071(11) 0.124(13) 0.127(13) 0.064(11) 0.039(10) 0.056(10) C5U 0.073(11) 0.120(13) 0.127(13) 0.066(11) 0.034(10) 0.056(10) C6U 0.078(11) 0.123(13) 0.131(13) 0.066(11) 0.028(10) 0.057(10) F1U' 0.084(10) 0.057(7) 0.077(8) 0.032(6) 0.032(7) 0.018(7) F2U' 0.097(10) 0.074(8) 0.058(8) 0.003(7) 0.009(7) 0.030(8) C1U' 0.054(8) 0.042(7) 0.060(8) 0.012(7) 0.018(7) 0.028(7) C2U' 0.057(9) 0.048(8) 0.060(8) 0.016(7) 0.016(7) 0.029(7) C3U' 0.051(8) 0.048(7) 0.061(8) 0.017(7) 0.014(7) 0.038(7) C4U' 0.050(8) 0.054(7) 0.065(8) 0.020(7) 0.013(7) 0.033(7) C5U' 0.047(8) 0.056(8) 0.063(8) 0.020(7) 0.016(7) 0.029(7) C6U' 0.053(8) 0.052(7) 0.052(7) 0.014(6) 0.010(7) 0.028(6) F1T 0.121(14) 0.099(13) 0.052(9) 0.004(9) 0.032(9) 0.012(10) F2T 0.185(14) 0.092(10) 0.132(12) 0.024(9) 0.064(11) 0.064(10) C1T 0.132(13) 0.059(9) 0.064(10) 0.032(8) 0.038(10) 0.023(9) C2T 0.134(14) 0.062(9) 0.073(11) 0.032(8) 0.038(10) 0.028(9) C3T 0.132(14) 0.049(9) 0.072(11) 0.030(8) 0.043(10) 0.023(9) C4T 0.133(14) 0.051(9) 0.074(11) 0.037(8) 0.036(10) 0.012(10) C5T 0.134(14) 0.056(9) 0.080(11) 0.035(8) 0.040(10) 0.031(9) C6T 0.141(13) 0.053(9) 0.074(10) 0.032(8) 0.051(10) 0.033(9) F1T' 0.079(8) 0.155(12) 0.141(12) 0.061(10) 0.027(8) 0.079(8) F2T' 0.072(10) 0.098(13) 0.117(17) 0.027(11) -0.023(11) 0.002(10) C1T' 0.069(9) 0.092(10) 0.111(12) 0.029(10) 0.009(9) 0.045(8) C2T' 0.073(9) 0.079(11) 0.107(13) 0.021(10) 0.013(9) 0.040(8) C3T' 0.076(10) 0.081(12) 0.100(13) 0.023(10) 0.001(10) 0.025(9) C4T' 0.075(10) 0.080(11) 0.105(13) 0.028(10) -0.002(9) 0.034(9) C5T' 0.079(10) 0.076(11) 0.099(13) 0.020(10) 0.004(9) 0.030(9) C6T' 0.071(9) 0.084(10) 0.101(12) 0.022(10) -0.001(9) 0.027(9) O1W 0.083(5) 0.036(4) 0.063(5) 0.009(3) 0.005(4) 0.011(3) C1S' 0.057(7) 0.070(8) 0.081(8) 0.033(7) 0.011(7) 0.026(7) C2S' 0.060(8) 0.084(8) 0.093(9) 0.028(7) 0.011(7) 0.018(7) C3S' 0.067(8) 0.084(9) 0.092(9) 0.030(8) 0.007(8) 0.029(7) C4S' 0.058(8) 0.077(8) 0.082(9) 0.038(8) -0.002(7) 0.039(7) C5S' 0.055(8) 0.081(9) 0.095(9) 0.024(8) 0.008(8) 0.026(8) C6S' 0.057(8) 0.075(8) 0.089(9) 0.027(8) 0.016(7) 0.021(7) Cl1' 0.043(3) 0.060(4) 0.048(3) 0.029(3) -0.012(3) 0.005(3) Cl2' 0.112(5) 0.086(4) 0.092(5) 0.040(4) -0.009(4) 0.016(4) Cl3' 0.113(6) 0.130(6) 0.131(7) 0.018(5) 0.033(5) 0.023(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 C2 C3 108.4(7) . . ? C1 C2 H2 125.8 . . ? C3 C2 H2 125.8 . . ? C56 N3 C53 110.8(6) . . ? C56 N3 H3A 124.6 . . ? C53 N3 H3A 124.6 . . ? C50 O3 C51 116.8(9) . . ? C4 C3 C2 108.6(7) . . ? C4 C3 H3 125.7 . . ? C2 C3 H3 125.7 . . ? C82 N4 C79 110.9(6) . . ? C82 N4 H4 124.5 . . ? C79 N4 H4 124.5 . . ? C12 N5 C9 122.1(7) . . ? C3 C4 N1 106.5(6) . . ? C3 C4 C5 133.0(7) . . ? N1 C4 C5 120.5(7) . . ? C76 O5 C77 119.2(7) . . ? C27 C5 C4 108.7(6) . . ? C27 C5 C6 112.0(6) . . ? C4 C5 C6 109.9(6) . . ? C27 C5 C21 107.4(6) . . ? C4 C5 C21 109.3(6) . . ? C6 C5 C21 109.5(5) . . ? C38 N6 C35 120.4(7) . . ? C7 C6 C11 117.7(6) . . ? C7 C6 C5 121.0(6) . . ? C11 C6 C5 121.3(6) . . ? C64 N7 C61 122.0(8) . . ? C102 O7 C103 120.1(8) . . ? C6 C7 C8 120.7(7) . . ? C6 C7 H7 119.6 . . ? C8 C7 H7 119.6 . . ? C90 N8 C87 123.1(8) . . ? C9 C8 C7 121.4(7) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C109 N9 C106 110.6(6) . . ? C109 N9 H9 124.7 . . ? C106 N9 H9 124.7 . . ? C112 N10 C115 109.6(6) . . ? C112 N10 H10J 125.2 . . ? C115 N10 H10J 125.2 . . ? C8 C9 C10 118.3(7) . . ? C8 C9 N5 116.2(7) . . ? C10 C9 N5 125.5(7) . . ? C11 C10 C9 120.1(7) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C118 N11 C121 113.3(6) . . ? C118 N11 H11G 123.4 . . ? C121 N11 H11G 123.4 . . ? C10 C11 C6 121.6(7) . . ? C10 C11 H11 119.2 . . ? C6 C11 H11 119.2 . . ? C124 N12 C127 110.8(6) . . ? C124 N12 H12G 124.6 . . ? C127 N12 H12G 124.6 . . ? N5 C12 C13 121.0(8) . . ? N5 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C14 C13 C12 174.7(9) . . ? C2 C1 N1 106.8(6) . . ? C2 C1 C83 131.8(7) . . ? N1 C1 C83 121.1(6) . . ? C4 N1 C1 109.8(6) . . ? C4 N1 H1 125.1 . . ? C1 N1 H1 125.1 . . ? C24 O1 C25 117.8(6) . . ? C30 N2 C27 111.6(6) . . ? C30 N2 H2B 124.2 . . ? C27 N2 H2B 124.2 . . ? C13 C14 C15 173.3(8) . . ? C20 C15 C16 115.6(7) . . ? C20 C15 C14 123.9(7) . . ? C16 C15 C14 120.4(7) . . ? C17 C16 C15 120.6(7) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C18 C17 C16 123.2(7) . . ? C18 C17 H17 118.4 . . ? C16 C17 H17 118.4 . . ? C17 C18 C19 116.4(7) . . ? C17 C18 C105 124.0(6) . . ? C19 C18 C105 119.5(6) . . ? C20 C19 C18 121.8(7) . . ? C20 C19 H19 119.1 . . ? C18 C19 H19 119.1 . . ? C19 C20 C15 122.3(8) . . ? C19 C20 H20 118.9 . . ? C15 C20 H20 118.9 . . ? C22 C21 C5 116.0(6) . . ? C22 C21 H21A 108.3 . . ? C5 C21 H21A 108.3 . . ? C22 C21 H21B 108.3 . . ? C5 C21 H21B 108.3 . . ? H21A C21 H21B 107.4 . . ? C21 C22 C23 110.2(6) . . ? C21 C22 H22A 109.6 . . ? C23 C22 H22A 109.6 . . ? C21 C22 H22B 109.6 . . ? C23 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C24 C23 C22 114.1(7) . . ? C24 C23 H23A 108.7 . . ? C22 C23 H23A 108.7 . . ? C24 C23 H23B 108.7 . . ? C22 C23 H23B 108.7 . . ? H23A C23 H23B 107.6 . . ? O2 C24 O1 122.6(8) . . ? O2 C24 C23 126.1(7) . . ? O1 C24 C23 111.2(7) . . ? O1 C25 C26 111.2(7) . . ? O1 C25 H25A 109.4 . . ? C26 C25 H25A 109.4 . . ? O1 C25 H25B 109.4 . . ? C26 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 C28 105.8(7) . . ? N2 C27 C5 122.9(6) . . ? C28 C27 C5 131.3(7) . . ? C27 C28 C29 108.2(6) . . ? C27 C28 H28 125.9 . . ? C29 C28 H28 125.9 . . ? C30 C29 C28 108.8(7) . . ? C30 C29 H29 125.6 . . ? C28 C29 H29 125.6 . . ? N2 C30 C29 105.5(7) . . ? N2 C30 C31 124.1(6) . . ? C29 C30 C31 130.4(7) . . ? C30 C31 C53 109.9(6) . . ? C30 C31 C32 110.6(6) . . ? C53 C31 C32 109.2(6) . . ? C30 C31 C47 108.9(6) . . ? C53 C31 C47 109.4(6) . . ? C32 C31 C47 108.8(6) . . ? C37 C32 C33 118.0(6) . . ? C37 C32 C31 122.2(6) . . ? C33 C32 C31 119.7(6) . . ? C34 C33 C32 122.0(7) . . ? C34 C33 H33 119.0 . . ? C32 C33 H33 119.0 . . ? C33 C34 C35 119.2(6) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C36 C35 N6 115.7(7) . . ? C36 C35 C34 118.1(7) . . ? N6 C35 C34 126.0(6) . . ? C37 C36 C35 121.0(7) . . ? C37 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C36 C37 C32 121.2(7) . . ? C36 C37 H37 119.4 . . ? C32 C37 H37 119.4 . . ? N6 C38 C39 121.0(8) . . ? N6 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C40 C39 C38 176.1(9) . . ? C39 C40 C41 178.6(9) . . ? C46 C41 C42 118.3(7) . . ? C46 C41 C40 120.7(7) . . ? C42 C41 C40 121.0(8) . . ? C43 C42 C41 120.7(8) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 120.9(7) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 118.4(7) . . ? C45 C44 C110 121.6(7) . . ? C43 C44 C110 119.7(6) . . ? C46 C45 C44 120.0(7) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C41 121.6(7) . . ? C45 C46 H46 119.2 . . ? C41 C46 H46 119.2 . . ? C48 C47 C31 117.0(6) . . ? C48 C47 H47A 108.0 . . ? C31 C47 H47A 108.0 . . ? C48 C47 H47B 108.0 . . ? C31 C47 H47B 108.0 . . ? H47A C47 H47B 107.3 . . ? C47 C48 C49 110.0(7) . . ? C47 C48 H48A 109.7 . . ? C49 C48 H48A 109.7 . . ? C47 C48 H48B 109.7 . . ? C49 C48 H48B 109.7 . . ? H48A C48 H48B 108.2 . . ? C50 C49 C48 114.0(7) . . ? C50 C49 H49A 108.8 . . ? C48 C49 H49A 108.8 . . ? C50 C49 H49B 108.8 . . ? C48 C49 H49B 108.8 . . ? H49A C49 H49B 107.7 . . ? O4 C50 O3 123.6(10) . . ? O4 C50 C49 126.2(9) . . ? O3 C50 C49 110.2(9) . . ? O3 C51 C52 105.5(10) . . ? O3 C51 H51A 110.6 . . ? C52 C51 H51A 110.6 . . ? O3 C51 H51B 110.6 . . ? C52 C51 H51B 110.6 . . ? H51A C51 H51B 108.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 N3 106.4(6) . . ? C54 C53 C31 132.5(7) . . ? N3 C53 C31 121.0(6) . . ? C53 C54 C55 108.4(7) . . ? C53 C54 H54 125.8 . . ? C55 C54 H54 125.8 . . ? C56 C55 C54 108.0(7) . . ? C56 C55 H55 126.0 . . ? C54 C55 H55 126.0 . . ? C55 C56 N3 106.3(6) . . ? C55 C56 C57 131.2(7) . . ? N3 C56 C57 122.3(7) . . ? C79 C57 C56 109.5(6) . . ? C79 C57 C73 111.6(6) . . ? C56 C57 C73 106.0(6) . . ? C79 C57 C58 113.1(6) . . ? C56 C57 C58 108.8(6) . . ? C73 C57 C58 107.4(6) . . ? C59 C58 C63 117.7(7) . . ? C59 C58 C57 120.6(7) . . ? C63 C58 C57 121.6(7) . . ? C58 C59 C60 120.9(8) . . ? C58 C59 H59 119.5 . . ? C60 C59 H59 119.5 . . ? C61 C60 C59 121.1(7) . . ? C61 C60 H60 119.5 . . ? C59 C60 H60 119.5 . . ? C62 C61 C60 117.9(7) . . ? C62 C61 N7 126.4(7) . . ? C60 C61 N7 115.6(7) . . ? C61 C62 C63 121.3(7) . . ? C61 C62 H62 119.4 . . ? C63 C62 H62 119.4 . . ? C62 C63 C58 121.0(7) . . ? C62 C63 H63 119.5 . . ? C58 C63 H63 119.5 . . ? N7 C64 C65 122.7(9) . . ? N7 C64 H64 118.6 . . ? C65 C64 H64 118.6 . . ? C66 C65 C64 178.3(10) . . ? C65 C66 C67 177.9(9) . . ? C68 C67 C72 119.2(7) . . ? C68 C67 C66 120.8(8) . . ? C72 C67 C66 120.0(8) . . ? C67 C68 C69 120.2(8) . . ? C67 C68 H68 119.9 . . ? C69 C68 H68 119.9 . . ? C70 C69 C68 121.2(8) . . ? C70 C69 H69 119.4 . . ? C68 C69 H69 119.4 . . ? C69 C70 C71 118.2(7) . . ? C69 C70 C116 120.8(7) . . ? C71 C70 C116 120.9(7) . . ? C72 C71 C70 121.4(7) . . ? C72 C71 H71 119.3 . . ? C70 C71 H71 119.3 . . ? C71 C72 C67 119.7(7) . . ? C71 C72 H72 120.2 . . ? C67 C72 H72 120.2 . . ? C74 C73 C57 117.4(6) . . ? C74 C73 H73A 107.9 . . ? C57 C73 H73A 107.9 . . ? C74 C73 H73B 107.9 . . ? C57 C73 H73B 107.9 . . ? H73A C73 H73B 107.2 . . ? C75 C74 C73 108.6(6) . . ? C75 C74 H74A 110.0 . . ? C73 C74 H74A 110.0 . . ? C75 C74 H74B 110.0 . . ? C73 C74 H74B 110.0 . . ? H74A C74 H74B 108.3 . . ? C76 C75 C74 115.5(7) . . ? C76 C75 H75A 108.4 . . ? C74 C75 H75A 108.4 . . ? C76 C75 H75B 108.4 . . ? C74 C75 H75B 108.4 . . ? H75A C75 H75B 107.5 . . ? O6 C76 O5 124.2(8) . . ? O6 C76 C75 125.6(8) . . ? O5 C76 C75 110.0(8) . . ? C78 C77 O5 95.1(11) . . ? C78 C77 H77A 112.7 . . ? O5 C77 H77A 112.7 . . ? C78 C77 H77B 112.7 . . ? O5 C77 H77B 112.7 . . ? H77A C77 H77B 110.2 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C80 C79 N4 105.6(7) . . ? C80 C79 C57 132.4(7) . . ? N4 C79 C57 122.0(6) . . ? C79 C80 C81 108.5(6) . . ? C79 C80 H80 125.7 . . ? C81 C80 H80 125.7 . . ? C82 C81 C80 110.0(6) . . ? C82 C81 H81 125.0 . . ? C80 C81 H81 125.0 . . ? C81 C82 N4 104.9(7) . . ? C81 C82 C83 131.7(7) . . ? N4 C82 C83 123.4(6) . . ? C82 C83 C1 110.6(6) . . ? C82 C83 C84 111.2(6) . . ? C1 C83 C84 109.5(6) . . ? C82 C83 C99 109.8(6) . . ? C1 C83 C99 106.1(6) . . ? C84 C83 C99 109.5(6) . . ? C85 C84 C89 117.2(7) . . ? C85 C84 C83 122.3(6) . . ? C89 C84 C83 120.4(6) . . ? C84 C85 C86 121.9(7) . . ? C84 C85 H85 119.0 . . ? C86 C85 H85 119.0 . . ? C87 C86 C85 119.6(7) . . ? C87 C86 H86 120.2 . . ? C85 C86 H86 120.2 . . ? C86 C87 C88 118.9(7) . . ? C86 C87 N8 125.7(7) . . ? C88 C87 N8 115.3(7) . . ? C89 C88 C87 120.4(7) . . ? C89 C88 H88 119.8 . . ? C87 C88 H88 119.8 . . ? C88 C89 C84 121.6(7) . . ? C88 C89 H89 119.2 . . ? C84 C89 H89 119.2 . . ? N8 C90 C91 123.2(8) . . ? N8 C90 H90 118.4 . . ? C91 C90 H90 118.4 . . ? C92 C91 C90 178.4(10) . . ? C91 C92 C93 176.3(8) . . ? C94 C93 C98 117.6(7) . . ? C94 C93 C92 122.5(7) . . ? C98 C93 C92 119.9(7) . . ? C95 C94 C93 121.1(7) . . ? C95 C94 H94 119.5 . . ? C93 C94 H94 119.5 . . ? C94 C95 C96 121.3(7) . . ? C94 C95 H95 119.3 . . ? C96 C95 H95 119.3 . . ? C97 C96 C95 117.9(7) . . ? C97 C96 C122 121.9(7) . . ? C95 C96 C122 120.2(6) . . ? C98 C97 C96 121.0(7) . . ? C98 C97 H97 119.5 . . ? C96 C97 H97 119.5 . . ? C97 C98 C93 121.0(7) . . ? C97 C98 H98 119.5 . . ? C93 C98 H98 119.5 . . ? C100 C99 C83 118.6(6) . . ? C100 C99 H99A 107.7 . . ? C83 C99 H99A 107.7 . . ? C100 C99 H99B 107.7 . . ? C83 C99 H99B 107.7 . . ? H99A C99 H99B 107.1 . . ? C101 C100 C99 110.2(6) . . ? C101 C100 H10A 109.6 . . ? C99 C100 H10A 109.6 . . ? C101 C100 H10B 109.6 . . ? C99 C100 H10B 109.6 . . ? H10A C100 H10B 108.1 . . ? C102 C101 C100 115.5(7) . . ? C102 C101 H10C 108.4 . . ? C100 C101 H10C 108.4 . . ? C102 C101 H10D 108.4 . . ? C100 C101 H10D 108.4 . . ? H10C C101 H10D 107.5 . . ? O8 C102 O7 123.3(8) . . ? O8 C102 C101 125.3(8) . . ? O7 C102 C101 110.5(8) . . ? C104 C103 O7 104.7(9) . . ? C104 C103 H10E 110.8 . . ? O7 C103 H10E 110.8 . . ? C104 C103 H10F 110.8 . . ? O7 C103 H10F 110.8 . . ? H10E C103 H10F 108.9 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C106 C105 C127 111.7(6) . . ? C106 C105 C128 109.6(6) . . ? C127 C105 C128 107.8(6) . . ? C106 C105 C18 108.4(6) . . ? C127 C105 C18 109.6(6) . . ? C128 C105 C18 109.8(6) . . ? C107 C106 N9 106.6(7) . . ? C107 C106 C105 131.8(7) . . ? N9 C106 C105 121.2(6) . . ? C106 C107 C108 108.0(7) . . ? C106 C107 H107 126.0 . . ? C108 C107 H107 126.0 . . ? C109 C108 C107 108.2(7) . . ? C109 C108 H108 125.9 . . ? C107 C108 H108 125.9 . . ? C108 C109 N9 106.6(7) . . ? C108 C109 C110 131.0(7) . . ? N9 C109 C110 122.3(6) . . ? C109 C110 C112 110.3(6) . . ? C109 C110 C111 111.8(6) . . ? C112 C110 C111 108.7(6) . . ? C109 C110 C44 108.7(6) . . ? C112 C110 C44 110.3(6) . . ? C111 C110 C44 106.9(6) . . ? C110 C111 H11A 109.5 . . ? C110 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C110 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C113 C112 N10 108.6(7) . . ? C113 C112 C110 130.7(7) . . ? N10 C112 C110 120.7(7) . . ? C112 C113 C114 106.2(7) . . ? C112 C113 H113 126.9 . . ? C114 C113 H113 126.9 . . ? C115 C114 C113 108.9(7) . . ? C115 C114 H114 125.6 . . ? C113 C114 H114 125.6 . . ? C114 C115 N10 106.6(6) . . ? C114 C115 C116 132.3(7) . . ? N10 C115 C116 120.5(6) . . ? C118 C116 C115 112.5(6) . . ? C118 C116 C117 109.4(6) . . ? C115 C116 C117 109.0(6) . . ? C118 C116 C70 109.7(6) . . ? C115 C116 C70 109.5(6) . . ? C117 C116 C70 106.6(6) . . ? C116 C117 H11D 109.5 . . ? C116 C117 H11E 109.5 . . ? H11D C117 H11E 109.5 . . ? C116 C117 H11F 109.5 . . ? H11D C117 H11F 109.5 . . ? H11E C117 H11F 109.5 . . ? N11 C118 C119 104.9(7) . . ? N11 C118 C116 124.6(7) . . ? C119 C118 C116 130.5(7) . . ? C118 C119 C120 108.6(7) . . ? C118 C119 H119 125.7 . . ? C120 C119 H119 125.7 . . ? C121 C120 C119 108.7(7) . . ? C121 C120 H120 125.7 . . ? C119 C120 H120 125.7 . . ? N11 C121 C120 104.4(7) . . ? N11 C121 C122 122.5(6) . . ? C120 C121 C122 133.0(7) . . ? C121 C122 C124 111.8(6) . . ? C121 C122 C96 109.5(6) . . ? C124 C122 C96 110.9(6) . . ? C121 C122 C123 108.8(6) . . ? C124 C122 C123 107.4(6) . . ? C96 C122 C123 108.4(6) . . ? C122 C123 H12A 109.5 . . ? C122 C123 H12B 109.5 . . ? H12A C123 H12B 109.5 . . ? C122 C123 H12C 109.5 . . ? H12A C123 H12C 109.5 . . ? H12B C123 H12C 109.5 . . ? C125 C124 N12 106.0(6) . . ? C125 C124 C122 131.6(7) . . ? N12 C124 C122 121.4(7) . . ? C124 C125 C126 108.7(7) . . ? C124 C125 H125 125.6 . . ? C126 C125 H125 125.6 . . ? C127 C126 C125 108.7(7) . . ? C127 C126 H126 125.6 . . ? C125 C126 H126 125.6 . . ? C126 C127 N12 105.6(7) . . ? C126 C127 C105 131.1(7) . . ? N12 C127 C105 123.0(7) . . ? C105 C128 H12D 109.5 . . ? C105 C128 H12E 109.5 . . ? H12D C128 H12E 109.5 . . ? C105 C128 H12F 109.5 . . ? H12D C128 H12F 109.5 . . ? H12E C128 H12F 109.5 . . ? C2R C1R C6R 120.0 . . ? C2R C1R H1R 120.0 . . ? C6R C1R H1R 120.0 . . ? C3R C2R C1R 120.0 . . ? C3R C2R Cl2R 118.8(9) . . ? C1R C2R Cl2R 121.2(9) . . ? C4R C3R C2R 120.0 . . ? C4R C3R H3R 120.0 . . ? C2R C3R H3R 120.0 . . ? C3R C4R C5R 120.0 . . ? C3R C4R Cl1R 117.4(9) . . ? C5R C4R Cl1R 122.6(9) . . ? C4R C5R C6R 120.0 . . ? C4R C5R Cl3R 120.3(10) . . ? C6R C5R Cl3R 119.7(10) . . ? C5R C6R C1R 120.0 . . ? C5R C6R H6R 120.0 . . ? C1R C6R H6R 120.0 . . ? C6A C1A C2A 120.4(11) . . ? C6A C1A C7A 119.3(11) . . ? C2A C1A C7A 120.3(10) . . ? C3A C2A C1A 121.4(12) . . ? C3A C2A H2A 119.3 . . ? C1A C2A H2A 119.3 . . ? C4A C3A C2A 116.5(12) . . ? C4A C3A F2A 124.1(11) . . ? C2A C3A F2A 119.4(11) . . ? C3A C4A C5A 124.9(12) . . ? C3A C4A F1A 118.7(11) . . ? C5A C4A F1A 116.3(11) . . ? C4A C5A C6A 115.1(12) . . ? C4A C5A H5A 122.5 . . ? C6A C5A H5A 122.5 . . ? C1A C6A C5A 121.5(12) . . ? C1A C6A H6A 119.2 . . ? C5A C6A H6A 119.2 . . ? N1A C7A C1A 176.4(13) . . ? C2S C1S C6S 120.0 . . ? C2S C1S Cl2S 124.8(12) . . ? C6S C1S Cl2S 115.2(12) . . ? C3S C2S C1S 120.0 . . ? C3S C2S Cl1S 121.6(15) . . ? C1S C2S Cl1S 117.8(15) . . ? C2S C3S C4S 120.0 . . ? C2S C3S H3S 120.0 . . ? C4S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S Cl3S 121.0(12) . . ? C6S C5S Cl3S 118.9(12) . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? C6U C1U F1U 117.5(15) . . ? C6U C1U C2U 122.3(14) . . ? F1U C1U C2U 120.3(15) . . ? C1U C2U C3U 115.7(15) . . ? C1U C2U H2U 122.1 . . ? C3U C2U H2U 122.1 . . ? C4U C3U C2U 122.0(17) . . ? C4U C3U H3U 119.0 . . ? C2U C3U H3U 119.0 . . ? C3U C4U C5U 120.2(18) . . ? C3U C4U H4U 119.9 . . ? C5U C4U H4U 119.9 . . ? C4U C5U C6U 118.6(17) . . ? C4U C5U H5U 120.7 . . ? C6U C5U H5U 120.7 . . ? C1U C6U F2U 122.2(17) . . ? C1U C6U C5U 121.1(16) . . ? F2U C6U C5U 116.3(17) . . ? C6U' C1U' F1U' 117.1(14) . . ? C6U' C1U' C2U' 122.4(14) . . ? F1U' C1U' C2U' 120.5(14) . . ? C1U' C2U' C3U' 115.7(14) . . ? C1U' C2U' H2U' 122.1 . . ? C3U' C2U' H2U' 122.1 . . ? C4U' C3U' C2U' 121.7(16) . . ? C4U' C3U' H3U' 119.1 . . ? C2U' C3U' H3U' 119.1 . . ? C3U' C4U' C5U' 120.5(18) . . ? C3U' C4U' H4U' 119.8 . . ? C5U' C4U' H4U' 119.8 . . ? C4U' C5U' C6U' 118.5(17) . . ? C4U' C5U' H5U' 120.8 . . ? C6U' C5U' H5U' 120.8 . . ? C1U' C6U' F2U' 122.1(16) . . ? C1U' C6U' C5U' 121.1(15) . . ? F2U' C6U' C5U' 116.8(16) . . ? C2T C1T C6T 120.0 . . ? C2T C1T F1T 129.3(10) . . ? C6T C1T F1T 110.7(10) . . ? C3T C2T C1T 120.0 . . ? C3T C2T H2T 120.0 . . ? C1T C2T H2T 120.0 . . ? C2T C3T C4T 120.0 . . ? C2T C3T H3T 120.0 . . ? C4T C3T H3T 120.0 . . ? C3T C4T C5T 120.0 . . ? C3T C4T H4T 120.0 . . ? C5T C4T H4T 120.0 . . ? C6T C5T C4T 120.0 . . ? C6T C5T H5T 120.0 . . ? C4T C5T H5T 120.0 . . ? F2T C6T C5T 129.6(11) . . ? F2T C6T C1T 110.3(11) . . ? C5T C6T C1T 120.0 . . ? C2T' C1T' C6T' 119.8(5) . . ? C2T' C1T' F1T' 130.0(11) . . ? C6T' C1T' F1T' 109.9(10) . . ? C1T' C2T' C3T' 120.0(6) . . ? C1T' C2T' H2T' 120.0 . . ? C3T' C2T' H2T' 120.0 . . ? C4T' C3T' C2T' 119.9(6) . . ? C4T' C3T' H3T' 120.0 . . ? C2T' C3T' H3T' 120.0 . . ? C5T' C4T' C3T' 119.9(6) . . ? C5T' C4T' H4T' 120.1 . . ? C3T' C4T' H4T' 120.1 . . ? C6T' C5T' C4T' 119.9(6) . . ? C6T' C5T' H5T' 120.0 . . ? C4T' C5T' H5T' 120.0 . . ? F2T' C6T' C5T' 129.5(12) . . ? F2T' C6T' C1T' 110.0(12) . . ? C5T' C6T' C1T' 120.0(6) . . ? H1W O1W H2W 108.4(14) . . ? C2S' C1S' C6S' 120.0 . . ? C2S' C1S' Cl2' 118.0(9) . . ? C6S' C1S' Cl2' 122.0(9) . . ? C1S' C2S' C3S' 120.0 . . ? C1S' C2S' Cl3' 121.7(10) . . ? C3S' C2S' Cl3' 118.2(10) . . ? C4S' C3S' C2S' 120.0 . . ? C4S' C3S' H3S' 120.0 . . ? C2S' C3S' H3S' 120.0 . . ? C3S' C4S' C5S' 120.0 . . ? C3S' C4S' Cl1' 124.0(10) . . ? C5S' C4S' Cl1' 115.7(10) . . ? C6S' C5S' C4S' 120.0 . . ? C6S' C5S' H5S' 120.0 . . ? C4S' C5S' H5S' 120.0 . . ? C5S' C6S' C1S' 120.0 . . ? C5S' C6S' H6S' 120.0 . . ? C1S' C6S' H6S' 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C2 C1 1.366(11) . ? C2 C3 1.426(11) . ? C2 H2 0.9500 . ? N3 C56 1.388(9) . ? N3 C53 1.402(9) . ? N3 H3A 0.8800 . ? O3 C50 1.361(11) . ? O3 C51 1.478(12) . ? C3 C4 1.376(11) . ? C3 H3 0.9500 . ? N4 C82 1.401(9) . ? N4 C79 1.408(9) . ? N4 H4 0.8800 . ? N5 C12 1.265(10) . ? N5 C9 1.417(10) . ? O4 C50 1.211(12) . ? C4 N1 1.398(9) . ? C4 C5 1.547(10) . ? O5 C76 1.332(11) . ? O5 C77 1.616(13) . ? C5 C27 1.524(11) . ? C5 C6 1.554(10) . ? C5 C21 1.593(10) . ? N6 C38 1.261(11) . ? N6 C35 1.419(9) . ? O6 C76 1.216(10) . ? C6 C7 1.405(10) . ? C6 C11 1.413(10) . ? N7 C64 1.234(11) . ? N7 C61 1.434(10) . ? O7 C102 1.368(11) . ? O7 C103 1.513(12) . ? C7 C8 1.412(11) . ? C7 H7 0.9500 . ? N8 C90 1.234(11) . ? N8 C87 1.445(10) . ? O8 C102 1.220(10) . ? C8 C9 1.398(11) . ? C8 H8 0.9500 . ? N9 C109 1.388(10) . ? N9 C106 1.399(10) . ? N9 H9 0.8800 . ? N10 C112 1.395(10) . ? N10 C115 1.418(10) . ? N10 H10J 0.8800 . ? C9 C10 1.415(11) . ? C10 C11 1.408(10) . ? C10 H10 0.9500 . ? N11 C118 1.390(10) . ? N11 C121 1.399(10) . ? N11 H11G 0.8800 . ? C11 H11 0.9500 . ? N12 C124 1.390(10) . ? N12 C127 1.399(9) . ? N12 H12G 0.8800 . ? C12 C13 1.451(11) . ? C12 H12 0.9500 . ? C13 C14 1.198(10) . ? C1 N1 1.408(9) . ? C1 C83 1.543(10) . ? N1 H1 0.8800 . ? O1 C24 1.362(10) . ? O1 C25 1.464(10) . ? N2 C30 1.385(9) . ? N2 C27 1.397(9) . ? N2 H2B 0.8800 . ? O2 C24 1.226(10) . ? C14 C15 1.444(11) . ? C15 C20 1.411(11) . ? C15 C16 1.419(11) . ? C16 C17 1.389(11) . ? C16 H16 0.9500 . ? C17 C18 1.372(10) . ? C17 H17 0.9500 . ? C18 C19 1.409(11) . ? C18 C105 1.579(10) . ? C19 C20 1.367(11) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.541(11) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.560(11) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.506(12) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C25 C26 1.518(13) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.399(10) . ? C28 C29 1.411(11) . ? C28 H28 0.9500 . ? C29 C30 1.406(10) . ? C29 H29 0.9500 . ? C30 C31 1.521(11) . ? C31 C53 1.541(10) . ? C31 C32 1.565(10) . ? C31 C47 1.576(11) . ? C32 C37 1.400(10) . ? C32 C33 1.413(10) . ? C33 C34 1.396(10) . ? C33 H33 0.9500 . ? C34 C35 1.429(11) . ? C34 H34 0.9500 . ? C35 C36 1.418(11) . ? C36 C37 1.388(11) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.419(12) . ? C38 H38 0.9500 . ? C39 C40 1.211(11) . ? C40 C41 1.461(12) . ? C41 C46 1.416(12) . ? C41 C42 1.417(12) . ? C42 C43 1.388(11) . ? C42 H42 0.9500 . ? C43 C44 1.438(11) . ? C43 H43 0.9500 . ? C44 C45 1.413(11) . ? C44 C110 1.564(10) . ? C45 C46 1.403(11) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.514(11) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.560(11) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.489(14) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C51 C52 1.541(18) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.362(11) . ? C54 C55 1.440(11) . ? C54 H54 0.9500 . ? C55 C56 1.377(11) . ? C55 H55 0.9500 . ? C56 C57 1.541(11) . ? C57 C79 1.517(11) . ? C57 C73 1.568(10) . ? C57 C58 1.573(10) . ? C58 C59 1.398(11) . ? C58 C63 1.410(11) . ? C59 C60 1.408(11) . ? C59 H59 0.9500 . ? C60 C61 1.409(11) . ? C60 H60 0.9500 . ? C61 C62 1.391(11) . ? C62 C63 1.405(10) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 C65 1.451(13) . ? C64 H64 0.9500 . ? C65 C66 1.195(11) . ? C66 C67 1.458(11) . ? C67 C68 1.403(12) . ? C67 C72 1.419(11) . ? C68 C69 1.404(11) . ? C68 H68 0.9500 . ? C69 C70 1.398(11) . ? C69 H69 0.9500 . ? C70 C71 1.415(11) . ? C70 C116 1.575(10) . ? C71 C72 1.395(10) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.558(10) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.532(11) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.519(12) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C77 C78 1.375(17) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.391(10) . ? C80 C81 1.395(11) . ? C80 H80 0.9500 . ? C81 C82 1.392(10) . ? C81 H81 0.9500 . ? C82 C83 1.537(11) . ? C83 C84 1.552(10) . ? C83 C99 1.556(10) . ? C84 C85 1.402(10) . ? C84 C89 1.415(11) . ? C85 C86 1.409(11) . ? C85 H85 0.9500 . ? C86 C87 1.406(11) . ? C86 H86 0.9500 . ? C87 C88 1.410(11) . ? C88 C89 1.390(11) . ? C88 H88 0.9500 . ? C89 H89 0.9500 . ? C90 C91 1.421(12) . ? C90 H90 0.9500 . ? C91 C92 1.229(11) . ? C92 C93 1.441(11) . ? C93 C94 1.418(11) . ? C93 C98 1.421(11) . ? C94 C95 1.385(11) . ? C94 H94 0.9500 . ? C95 C96 1.420(11) . ? C95 H95 0.9500 . ? C96 C97 1.407(10) . ? C96 C122 1.557(10) . ? C97 C98 1.399(10) . ? C97 H97 0.9500 . ? C98 H98 0.9500 . ? C99 C100 1.537(11) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 C101 1.519(11) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 C102 1.516(12) . ? C101 H10C 0.9900 . ? C101 H10D 0.9900 . ? C103 C104 1.427(15) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9800 . ? C104 H10H 0.9800 . ? C104 H10I 0.9800 . ? C105 C106 1.525(11) . ? C105 C127 1.546(11) . ? C105 C128 1.568(10) . ? C106 C107 1.382(10) . ? C107 C108 1.432(11) . ? C107 H107 0.9500 . ? C108 C109 1.386(10) . ? C108 H108 0.9500 . ? C109 C110 1.527(11) . ? C110 C112 1.545(11) . ? C110 C111 1.546(11) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 C113 1.378(11) . ? C113 C114 1.471(12) . ? C113 H113 0.9500 . ? C114 C115 1.371(11) . ? C114 H114 0.9500 . ? C115 C116 1.519(11) . ? C116 C118 1.515(12) . ? C116 C117 1.567(11) . ? C117 H11D 0.9800 . ? C117 H11E 0.9800 . ? C117 H11F 0.9800 . ? C118 C119 1.401(11) . ? C119 C120 1.433(12) . ? C119 H119 0.9500 . ? C120 C121 1.407(11) . ? C120 H120 0.9500 . ? C121 C122 1.514(11) . ? C122 C124 1.539(10) . ? C122 C123 1.569(11) . ? C123 H12A 0.9800 . ? C123 H12B 0.9800 . ? C123 H12C 0.9800 . ? C124 C125 1.378(11) . ? C125 C126 1.410(11) . ? C125 H125 0.9500 . ? C126 C127 1.382(11) . ? C126 H126 0.9500 . ? C128 H12D 0.9800 . ? C128 H12E 0.9800 . ? C128 H12F 0.9800 . ? Cl1R C4R 1.732(11) . ? Cl2R C2R 1.778(12) . ? Cl3R C5R 1.742(12) . ? C1R C2R 1.3900 . ? C1R C6R 1.3900 . ? C1R H1R 0.9500 . ? C2R C3R 1.3900 . ? C3R C4R 1.3900 . ? C3R H3R 0.9500 . ? C4R C5R 1.3900 . ? C5R C6R 1.3900 . ? C6R H6R 0.9500 . ? F1A C4A 1.493(13) . ? F2A C3A 1.408(14) . ? C1A C6A 1.343(15) . ? C1A C2A 1.431(16) . ? C1A C7A 1.582(18) . ? C2A C3A 1.395(16) . ? C2A H2A 0.9500 . ? C3A C4A 1.393(17) . ? C4A C5A 1.418(17) . ? C5A C6A 1.455(16) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? C7A N1A 0.989(12) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S Cl2S 1.761(16) . ? C2S C3S 1.3900 . ? C2S Cl1S 1.68(2) . ? C3S C4S 1.3900 . ? C3S H3S 0.9500 . ? C4S C5S 1.3900 . ? C4S H4S 0.9500 . ? C5S C6S 1.3900 . ? C5S Cl3S 1.824(14) . ? C6S H6S 0.9500 . ? F1U C1U 1.370(15) . ? F2U C6U 1.374(17) . ? C1U C6U 1.352(19) . ? C1U C2U 1.390(19) . ? C2U C3U 1.43(2) . ? C2U H2U 0.9500 . ? C3U C4U 1.37(3) . ? C3U H3U 0.9500 . ? C4U C5U 1.38(3) . ? C4U H4U 0.9500 . ? C5U C6U 1.40(2) . ? C5U H5U 0.9500 . ? F1U' C1U' 1.370(14) . ? F2U' C6U' 1.374(17) . ? C1U' C6U' 1.353(19) . ? C1U' C2U' 1.391(19) . ? C2U' C3U' 1.43(2) . ? C2U' H2U' 0.9500 . ? C3U' C4U' 1.37(3) . ? C3U' H3U' 0.9500 . ? C4U' C5U' 1.38(3) . ? C4U' H4U' 0.9500 . ? C5U' C6U' 1.40(2) . ? C5U' H5U' 0.9500 . ? F1T C1T 1.460(16) . ? F2T C6T 1.342(15) . ? C1T C2T 1.3900 . ? C1T C6T 1.3900 . ? C2T C3T 1.3900 . ? C2T H2T 0.9500 . ? C3T C4T 1.3900 . ? C3T H3T 0.9500 . ? C4T C5T 1.3900 . ? C4T H4T 0.9500 . ? C5T C6T 1.3900 . ? C5T H5T 0.9500 . ? F1T' C1T' 1.462(16) . ? F2T' C6T' 1.341(15) . ? C1T' C2T' 1.390(5) . ? C1T' C6T' 1.392(5) . ? C2T' C3T' 1.393(5) . ? C2T' H2T' 0.9500 . ? C3T' C4T' 1.390(5) . ? C3T' H3T' 0.9500 . ? C4T' C5T' 1.389(5) . ? C4T' H4T' 0.9500 . ? C5T' C6T' 1.389(5) . ? C5T' H5T' 0.9500 . ? O1W H1W 0.831(5) . ? O1W H2W 0.831(5) . ? C1S' C2S' 1.3900 . ? C1S' C6S' 1.3900 . ? C1S' Cl2' 1.754(12) . ? C2S' C3S' 1.3900 . ? C2S' Cl3' 1.709(14) . ? C3S' C4S' 1.3900 . ? C3S' H3S' 0.9500 . ? C4S' C5S' 1.3900 . ? C4S' Cl1' 1.673(13) . ? C5S' C6S' 1.3900 . ? C5S' H5S' 0.9500 . ? C6S' H6S' 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 0.0(9) . . . . ? C2 C3 C4 N1 0.2(8) . . . . ? C2 C3 C4 C5 176.5(7) . . . . ? C3 C4 C5 C27 124.1(8) . . . . ? N1 C4 C5 C27 -60.0(8) . . . . ? C3 C4 C5 C6 -113.0(9) . . . . ? N1 C4 C5 C6 62.9(8) . . . . ? C3 C4 C5 C21 7.2(11) . . . . ? N1 C4 C5 C21 -176.9(6) . . . . ? C27 C5 C6 C7 143.0(7) . . . . ? C4 C5 C6 C7 22.0(9) . . . . ? C21 C5 C6 C7 -98.0(8) . . . . ? C27 C5 C6 C11 -36.9(9) . . . . ? C4 C5 C6 C11 -157.8(7) . . . . ? C21 C5 C6 C11 82.1(8) . . . . ? C11 C6 C7 C8 4.1(11) . . . . ? C5 C6 C7 C8 -175.8(7) . . . . ? C6 C7 C8 C9 -2.0(12) . . . . ? C7 C8 C9 C10 -1.6(12) . . . . ? C7 C8 C9 N5 177.5(7) . . . . ? C12 N5 C9 C8 155.8(9) . . . . ? C12 N5 C9 C10 -25.2(13) . . . . ? C8 C9 C10 C11 3.0(12) . . . . ? N5 C9 C10 C11 -176.0(8) . . . . ? C9 C10 C11 C6 -0.8(11) . . . . ? C7 C6 C11 C10 -2.7(11) . . . . ? C5 C6 C11 C10 177.2(7) . . . . ? C9 N5 C12 C13 -179.1(8) . . . . ? C3 C2 C1 N1 -0.1(8) . . . . ? C3 C2 C1 C83 -173.1(7) . . . . ? C3 C4 N1 C1 -0.2(8) . . . . ? C5 C4 N1 C1 -177.1(6) . . . . ? C2 C1 N1 C4 0.2(8) . . . . ? C83 C1 N1 C4 174.1(6) . . . . ? C20 C15 C16 C17 4.9(13) . . . . ? C14 C15 C16 C17 -178.5(8) . . . . ? C15 C16 C17 C18 -2.1(14) . . . . ? C16 C17 C18 C19 -1.4(13) . . . . ? C16 C17 C18 C105 174.8(8) . . . . ? C17 C18 C19 C20 1.8(13) . . . . ? C105 C18 C19 C20 -174.5(8) . . . . ? C18 C19 C20 C15 1.3(14) . . . . ? C16 C15 C20 C19 -4.5(13) . . . . ? C14 C15 C20 C19 179.0(8) . . . . ? C27 C5 C21 C22 168.1(6) . . . . ? C4 C5 C21 C22 -74.1(8) . . . . ? C6 C5 C21 C22 46.3(9) . . . . ? C5 C21 C22 C23 166.5(6) . . . . ? C21 C22 C23 C24 174.2(7) . . . . ? C25 O1 C24 O2 1.2(11) . . . . ? C25 O1 C24 C23 178.8(7) . . . . ? C22 C23 C24 O2 -16.5(11) . . . . ? C22 C23 C24 O1 166.1(6) . . . . ? C24 O1 C25 C26 87.7(8) . . . . ? C30 N2 C27 C28 -3.4(8) . . . . ? C30 N2 C27 C5 177.3(6) . . . . ? C4 C5 C27 N2 90.4(8) . . . . ? C6 C5 C27 N2 -31.3(9) . . . . ? C21 C5 C27 N2 -151.5(6) . . . . ? C4 C5 C27 C28 -88.7(9) . . . . ? C6 C5 C27 C28 149.6(7) . . . . ? C21 C5 C27 C28 29.4(10) . . . . ? N2 C27 C28 C29 1.5(8) . . . . ? C5 C27 C28 C29 -179.3(7) . . . . ? C27 C28 C29 C30 0.8(8) . . . . ? C27 N2 C30 C29 3.9(8) . . . . ? C27 N2 C30 C31 -178.7(6) . . . . ? C28 C29 C30 N2 -2.8(8) . . . . ? C28 C29 C30 C31 180.0(7) . . . . ? N2 C30 C31 C53 -87.8(8) . . . . ? C29 C30 C31 C53 88.9(9) . . . . ? N2 C30 C31 C32 32.7(9) . . . . ? C29 C30 C31 C32 -150.5(7) . . . . ? N2 C30 C31 C47 152.3(6) . . . . ? C29 C30 C31 C47 -30.9(10) . . . . ? C30 C31 C32 C37 -137.9(7) . . . . ? C53 C31 C32 C37 -16.8(10) . . . . ? C47 C31 C32 C37 102.6(8) . . . . ? C30 C31 C32 C33 44.7(9) . . . . ? C53 C31 C32 C33 165.7(7) . . . . ? C47 C31 C32 C33 -74.9(9) . . . . ? C37 C32 C33 C34 3.1(11) . . . . ? C31 C32 C33 C34 -179.3(7) . . . . ? C32 C33 C34 C35 1.9(12) . . . . ? C38 N6 C35 C36 158.4(8) . . . . ? C38 N6 C35 C34 -26.4(13) . . . . ? C33 C34 C35 C36 -7.1(12) . . . . ? C33 C34 C35 N6 177.7(8) . . . . ? N6 C35 C36 C37 -176.8(7) . . . . ? C34 C35 C36 C37 7.6(12) . . . . ? C35 C36 C37 C32 -2.6(13) . . . . ? C33 C32 C37 C36 -2.8(11) . . . . ? C31 C32 C37 C36 179.8(7) . . . . ? C35 N6 C38 C39 -174.9(8) . . . . ? C46 C41 C42 C43 -2.7(13) . . . . ? C40 C41 C42 C43 177.0(8) . . . . ? C41 C42 C43 C44 4.8(13) . . . . ? C42 C43 C44 C45 -5.0(12) . . . . ? C42 C43 C44 C110 -179.4(8) . . . . ? C43 C44 C45 C46 3.1(12) . . . . ? C110 C44 C45 C46 177.4(7) . . . . ? C44 C45 C46 C41 -1.1(13) . . . . ? C42 C41 C46 C45 0.8(13) . . . . ? C40 C41 C46 C45 -178.9(8) . . . . ? C30 C31 C47 C48 -165.0(6) . . . . ? C53 C31 C47 C48 74.9(8) . . . . ? C32 C31 C47 C48 -44.4(9) . . . . ? C31 C47 C48 C49 -177.4(6) . . . . ? C47 C48 C49 C50 -174.9(8) . . . . ? C51 O3 C50 O4 -0.4(18) . . . . ? C51 O3 C50 C49 -177.5(9) . . . . ? C48 C49 C50 O4 -1.1(17) . . . . ? C48 C49 C50 O3 175.9(8) . . . . ? C50 O3 C51 C52 -169.7(10) . . . . ? C56 N3 C53 C54 -0.4(8) . . . . ? C56 N3 C53 C31 176.7(6) . . . . ? C30 C31 C53 C54 -124.1(9) . . . . ? C32 C31 C53 C54 114.4(9) . . . . ? C47 C31 C53 C54 -4.6(11) . . . . ? C30 C31 C53 N3 59.7(8) . . . . ? C32 C31 C53 N3 -61.7(9) . . . . ? C47 C31 C53 N3 179.2(6) . . . . ? N3 C53 C54 C55 0.6(8) . . . . ? C31 C53 C54 C55 -176.0(7) . . . . ? C53 C54 C55 C56 -0.6(9) . . . . ? C54 C55 C56 N3 0.3(8) . . . . ? C54 C55 C56 C57 174.6(7) . . . . ? C53 N3 C56 C55 0.0(8) . . . . ? C53 N3 C56 C57 -174.9(6) . . . . ? C55 C56 C57 C79 123.0(8) . . . . ? N3 C56 C57 C79 -63.5(8) . . . . ? C55 C56 C57 C73 2.4(11) . . . . ? N3 C56 C57 C73 175.9(6) . . . . ? C55 C56 C57 C58 -112.9(9) . . . . ? N3 C56 C57 C58 60.7(9) . . . . ? C79 C57 C58 C59 149.8(7) . . . . ? C56 C57 C58 C59 27.8(9) . . . . ? C73 C57 C58 C59 -86.5(8) . . . . ? C79 C57 C58 C63 -33.2(9) . . . . ? C56 C57 C58 C63 -155.2(7) . . . . ? C73 C57 C58 C63 90.4(8) . . . . ? C63 C58 C59 C60 4.0(11) . . . . ? C57 C58 C59 C60 -179.0(7) . . . . ? C58 C59 C60 C61 -1.4(12) . . . . ? C59 C60 C61 C62 -1.1(12) . . . . ? C59 C60 C61 N7 176.7(7) . . . . ? C64 N7 C61 C62 -4.4(14) . . . . ? C64 N7 C61 C60 178.1(9) . . . . ? C60 C61 C62 C63 0.9(12) . . . . ? N7 C61 C62 C63 -176.7(7) . . . . ? C61 C62 C63 C58 1.9(12) . . . . ? C59 C58 C63 C62 -4.2(11) . . . . ? C57 C58 C63 C62 178.8(7) . . . . ? C61 N7 C64 C65 178.1(8) . . . . ? C72 C67 C68 C69 2.6(12) . . . . ? C66 C67 C68 C69 -177.0(8) . . . . ? C67 C68 C69 C70 0.1(13) . . . . ? C68 C69 C70 C71 -2.0(12) . . . . ? C68 C69 C70 C116 179.7(7) . . . . ? C69 C70 C71 C72 1.3(11) . . . . ? C116 C70 C71 C72 179.5(7) . . . . ? C70 C71 C72 C67 1.4(11) . . . . ? C68 C67 C72 C71 -3.3(12) . . . . ? C66 C67 C72 C71 176.3(7) . . . . ? C79 C57 C73 C74 61.9(8) . . . . ? C56 C57 C73 C74 -178.9(6) . . . . ? C58 C57 C73 C74 -62.7(8) . . . . ? C57 C73 C74 C75 169.4(6) . . . . ? C73 C74 C75 C76 164.4(7) . . . . ? C77 O5 C76 O6 -11.5(14) . . . . ? C77 O5 C76 C75 164.1(8) . . . . ? C74 C75 C76 O6 -0.3(13) . . . . ? C74 C75 C76 O5 -175.8(7) . . . . ? C76 O5 C77 C78 93.4(11) . . . . ? C82 N4 C79 C80 -2.5(7) . . . . ? C82 N4 C79 C57 179.0(6) . . . . ? C56 C57 C79 C80 -93.5(9) . . . . ? C73 C57 C79 C80 23.6(11) . . . . ? C58 C57 C79 C80 144.9(7) . . . . ? C56 C57 C79 N4 84.6(8) . . . . ? C73 C57 C79 N4 -158.4(6) . . . . ? C58 C57 C79 N4 -37.0(9) . . . . ? N4 C79 C80 C81 0.9(8) . . . . ? C57 C79 C80 C81 179.1(7) . . . . ? C79 C80 C81 C82 1.1(8) . . . . ? C80 C81 C82 N4 -2.6(8) . . . . ? C80 C81 C82 C83 177.4(7) . . . . ? C79 N4 C82 C81 3.2(7) . . . . ? C79 N4 C82 C83 -176.9(6) . . . . ? C81 C82 C83 C1 95.1(9) . . . . ? N4 C82 C83 C1 -84.9(8) . . . . ? C81 C82 C83 C84 -143.1(7) . . . . ? N4 C82 C83 C84 37.0(8) . . . . ? C81 C82 C83 C99 -21.7(10) . . . . ? N4 C82 C83 C99 158.3(6) . . . . ? C2 C1 C83 C82 -127.3(8) . . . . ? N1 C1 C83 C82 60.6(8) . . . . ? C2 C1 C83 C84 109.8(9) . . . . ? N1 C1 C83 C84 -62.3(9) . . . . ? C2 C1 C83 C99 -8.3(11) . . . . ? N1 C1 C83 C99 179.6(6) . . . . ? C82 C83 C84 C85 35.1(9) . . . . ? C1 C83 C84 C85 157.6(7) . . . . ? C99 C83 C84 C85 -86.4(9) . . . . ? C82 C83 C84 C89 -149.3(7) . . . . ? C1 C83 C84 C89 -26.8(10) . . . . ? C99 C83 C84 C89 89.2(8) . . . . ? C89 C84 C85 C86 4.2(11) . . . . ? C83 C84 C85 C86 179.9(7) . . . . ? C84 C85 C86 C87 -0.8(12) . . . . ? C85 C86 C87 C88 -3.7(13) . . . . ? C85 C86 C87 N8 179.5(8) . . . . ? C90 N8 C87 C86 -10.0(16) . . . . ? C90 N8 C87 C88 173.2(10) . . . . ? C86 C87 C88 C89 4.7(13) . . . . ? N8 C87 C88 C89 -178.2(8) . . . . ? C87 C88 C89 C84 -1.3(13) . . . . ? C85 C84 C89 C88 -3.1(12) . . . . ? C83 C84 C89 C88 -178.9(7) . . . . ? C87 N8 C90 C91 -174.8(9) . . . . ? C98 C93 C94 C95 2.8(12) . . . . ? C92 C93 C94 C95 -176.4(7) . . . . ? C93 C94 C95 C96 -0.7(12) . . . . ? C94 C95 C96 C97 -2.2(11) . . . . ? C94 C95 C96 C122 179.0(7) . . . . ? C95 C96 C97 C98 2.9(11) . . . . ? C122 C96 C97 C98 -178.3(7) . . . . ? C96 C97 C98 C93 -0.9(12) . . . . ? C94 C93 C98 C97 -2.0(11) . . . . ? C92 C93 C98 C97 177.2(7) . . . . ? C82 C83 C99 C100 -58.6(9) . . . . ? C1 C83 C99 C100 -178.2(7) . . . . ? C84 C83 C99 C100 63.7(9) . . . . ? C83 C99 C100 C101 -172.8(7) . . . . ? C99 C100 C101 C102 -171.2(7) . . . . ? C103 O7 C102 O8 -6.0(14) . . . . ? C103 O7 C102 C101 -175.7(8) . . . . ? C100 C101 C102 O8 3.0(13) . . . . ? C100 C101 C102 O7 172.4(7) . . . . ? C102 O7 C103 C104 -76.0(12) . . . . ? C17 C18 C105 C106 -101.0(9) . . . . ? C19 C18 C105 C106 75.1(9) . . . . ? C17 C18 C105 C127 21.2(10) . . . . ? C19 C18 C105 C127 -162.8(7) . . . . ? C17 C18 C105 C128 139.4(8) . . . . ? C19 C18 C105 C128 -44.6(10) . . . . ? C109 N9 C106 C107 1.9(8) . . . . ? C109 N9 C106 C105 -171.7(6) . . . . ? C127 C105 C106 C107 104.9(8) . . . . ? C128 C105 C106 C107 -14.5(10) . . . . ? C18 C105 C106 C107 -134.3(8) . . . . ? C127 C105 C106 N9 -83.3(8) . . . . ? C128 C105 C106 N9 157.4(6) . . . . ? C18 C105 C106 N9 37.6(8) . . . . ? N9 C106 C107 C108 -1.3(8) . . . . ? C105 C106 C107 C108 171.5(7) . . . . ? C106 C107 C108 C109 0.2(8) . . . . ? C107 C108 C109 N9 1.0(8) . . . . ? C107 C108 C109 C110 -174.9(7) . . . . ? C106 N9 C109 C108 -1.8(8) . . . . ? C106 N9 C109 C110 174.5(6) . . . . ? C108 C109 C110 C112 -98.9(9) . . . . ? N9 C109 C110 C112 85.7(8) . . . . ? C108 C109 C110 C111 22.2(11) . . . . ? N9 C109 C110 C111 -153.1(6) . . . . ? C108 C109 C110 C44 140.0(8) . . . . ? N9 C109 C110 C44 -35.3(9) . . . . ? C45 C44 C110 C109 142.3(7) . . . . ? C43 C44 C110 C109 -43.4(9) . . . . ? C45 C44 C110 C112 21.2(10) . . . . ? C43 C44 C110 C112 -164.5(7) . . . . ? C45 C44 C110 C111 -96.8(8) . . . . ? C43 C44 C110 C111 77.5(9) . . . . ? C115 N10 C112 C113 0.6(8) . . . . ? C115 N10 C112 C110 -177.1(6) . . . . ? C109 C110 C112 C113 130.1(8) . . . . ? C111 C110 C112 C113 7.1(11) . . . . ? C44 C110 C112 C113 -109.8(9) . . . . ? C109 C110 C112 N10 -52.8(9) . . . . ? C111 C110 C112 N10 -175.7(6) . . . . ? C44 C110 C112 N10 67.3(9) . . . . ? N10 C112 C113 C114 -1.0(8) . . . . ? C110 C112 C113 C114 176.4(7) . . . . ? C112 C113 C114 C115 1.0(9) . . . . ? C113 C114 C115 N10 -0.6(8) . . . . ? C113 C114 C115 C116 -171.7(7) . . . . ? C112 N10 C115 C114 0.0(8) . . . . ? C112 N10 C115 C116 172.4(6) . . . . ? C114 C115 C116 C118 -136.2(9) . . . . ? N10 C115 C116 C118 53.7(9) . . . . ? C114 C115 C116 C117 -14.7(11) . . . . ? N10 C115 C116 C117 175.2(6) . . . . ? C114 C115 C116 C70 101.6(9) . . . . ? N10 C115 C116 C70 -68.5(9) . . . . ? C69 C70 C116 C118 -146.2(7) . . . . ? C71 C70 C116 C118 35.6(9) . . . . ? C69 C70 C116 C115 -22.3(10) . . . . ? C71 C70 C116 C115 159.5(7) . . . . ? C69 C70 C116 C117 95.5(8) . . . . ? C71 C70 C116 C117 -82.7(9) . . . . ? C121 N11 C118 C119 3.5(8) . . . . ? C121 N11 C118 C116 -175.8(6) . . . . ? C115 C116 C118 N11 -81.9(8) . . . . ? C117 C116 C118 N11 156.8(6) . . . . ? C70 C116 C118 N11 40.2(9) . . . . ? C115 C116 C118 C119 99.0(9) . . . . ? C117 C116 C118 C119 -22.3(10) . . . . ? C70 C116 C118 C119 -138.9(7) . . . . ? N11 C118 C119 C120 -2.5(8) . . . . ? C116 C118 C119 C120 176.7(7) . . . . ? C118 C119 C120 C121 0.8(8) . . . . ? C118 N11 C121 C120 -3.0(8) . . . . ? C118 N11 C121 C122 173.9(6) . . . . ? C119 C120 C121 N11 1.2(8) . . . . ? C119 C120 C121 C122 -175.2(7) . . . . ? N11 C121 C122 C124 84.2(8) . . . . ? C120 C121 C122 C124 -100.0(9) . . . . ? N11 C121 C122 C96 -39.1(9) . . . . ? C120 C121 C122 C96 136.8(8) . . . . ? N11 C121 C122 C123 -157.4(6) . . . . ? C120 C121 C122 C123 18.5(11) . . . . ? C97 C96 C122 C121 132.3(7) . . . . ? C95 C96 C122 C121 -48.9(9) . . . . ? C97 C96 C122 C124 8.5(10) . . . . ? C95 C96 C122 C124 -172.7(7) . . . . ? C97 C96 C122 C123 -109.2(8) . . . . ? C95 C96 C122 C123 69.6(9) . . . . ? C127 N12 C124 C125 -1.1(8) . . . . ? C127 N12 C124 C122 -170.9(6) . . . . ? C121 C122 C124 C125 144.1(8) . . . . ? C96 C122 C124 C125 -93.4(9) . . . . ? C123 C122 C124 C125 24.9(11) . . . . ? C121 C122 C124 N12 -49.0(9) . . . . ? C96 C122 C124 N12 73.4(9) . . . . ? C123 C122 C124 N12 -168.3(6) . . . . ? N12 C124 C125 C126 0.7(8) . . . . ? C122 C124 C125 C126 169.0(7) . . . . ? C124 C125 C126 C127 0.0(9) . . . . ? C125 C126 C127 N12 -0.7(8) . . . . ? C125 C126 C127 C105 -174.5(7) . . . . ? C124 N12 C127 C126 1.1(8) . . . . ? C124 N12 C127 C105 175.5(6) . . . . ? C106 C105 C127 C126 -143.7(8) . . . . ? C128 C105 C127 C126 -23.3(10) . . . . ? C18 C105 C127 C126 96.1(9) . . . . ? C106 C105 C127 N12 43.4(9) . . . . ? C128 C105 C127 N12 163.8(6) . . . . ? C18 C105 C127 N12 -76.7(8) . . . . ? C6R C1R C2R C3R 0.0 . . . . ? C6R C1R C2R Cl2R 179.2(9) . . . . ? C1R C2R C3R C4R 0.0 . . . . ? Cl2R C2R C3R C4R -179.2(9) . . . . ? C2R C3R C4R C5R 0.0 . . . . ? C2R C3R C4R Cl1R 179.5(11) . . . . ? C3R C4R C5R C6R 0.0 . . . . ? Cl1R C4R C5R C6R -179.5(12) . . . . ? C3R C4R C5R Cl3R -179.6(9) . . . . ? Cl1R C4R C5R Cl3R 0.9(10) . . . . ? C4R C5R C6R C1R 0.0 . . . . ? Cl3R C5R C6R C1R 179.6(9) . . . . ? C2R C1R C6R C5R 0.0 . . . . ? C6A C1A C2A C3A -2.5(16) . . . . ? C7A C1A C2A C3A 177.8(9) . . . . ? C1A C2A C3A C4A 1.8(16) . . . . ? C1A C2A C3A F2A -177.0(9) . . . . ? C2A C3A C4A C5A -2.2(17) . . . . ? F2A C3A C4A C5A 176.7(10) . . . . ? C2A C3A C4A F1A 177.9(9) . . . . ? F2A C3A C4A F1A -3.3(16) . . . . ? C3A C4A C5A C6A 2.8(18) . . . . ? F1A C4A C5A C6A -177.2(9) . . . . ? C2A C1A C6A C5A 3.2(16) . . . . ? C7A C1A C6A C5A -177.1(9) . . . . ? C4A C5A C6A C1A -3.3(17) . . . . ? C6S C1S C2S C3S 0.0 . . . . ? Cl2S C1S C2S C3S 178.7(14) . . . . ? C6S C1S C2S Cl1S -171.0(17) . . . . ? Cl2S C1S C2S Cl1S 7.6(17) . . . . ? C1S C2S C3S C4S 0.0 . . . . ? Cl1S C2S C3S C4S 170.7(18) . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C3S C4S C5S Cl3S 178.2(14) . . . . ? C4S C5S C6S C1S 0.0 . . . . ? Cl3S C5S C6S C1S -178.2(14) . . . . ? C2S C1S C6S C5S 0.0 . . . . ? Cl2S C1S C6S C5S -178.8(13) . . . . ? C6U C1U C2U C3U 4(7) . . . . ? F1U C1U C2U C3U -177(4) . . . . ? C1U C2U C3U C4U 1(5) . . . . ? C2U C3U C4U C5U -3(4) . . . . ? C3U C4U C5U C6U 1(5) . . . . ? F1U C1U C6U F2U 3(7) . . . . ? C2U C1U C6U F2U -178(5) . . . . ? F1U C1U C6U C5U 175(4) . . . . ? C2U C1U C6U C5U -6(8) . . . . ? C4U C5U C6U C1U 3(6) . . . . ? C4U C5U C6U F2U 176(3) . . . . ? C6U' C1U' C2U' C3U' 4(5) . . . . ? F1U' C1U' C2U' C3U' -178(3) . . . . ? C1U' C2U' C3U' C4U' -4(4) . . . . ? C2U' C3U' C4U' C5U' 2(3) . . . . ? C3U' C4U' C5U' C6U' 1(3) . . . . ? F1U' C1U' C6U' F2U' 0(5) . . . . ? C2U' C1U' C6U' F2U' 178(3) . . . . ? F1U' C1U' C6U' C5U' -180(3) . . . . ? C2U' C1U' C6U' C5U' -1(5) . . . . ? C4U' C5U' C6U' C1U' -1(4) . . . . ? C4U' C5U' C6U' F2U' 179(2) . . . . ? C6T C1T C2T C3T 0.0 . . . . ? F1T C1T C2T C3T -179(3) . . . . ? C1T C2T C3T C4T 0.0 . . . . ? C2T C3T C4T C5T 0.0 . . . . ? C3T C4T C5T C6T 0.0 . . . . ? C4T C5T C6T F2T -177(3) . . . . ? C4T C5T C6T C1T 0.0 . . . . ? C2T C1T C6T F2T 178(2) . . . . ? F1T C1T C6T F2T -3(2) . . . . ? C2T C1T C6T C5T 0.0 . . . . ? F1T C1T C6T C5T 179(2) . . . . ? C6T' C1T' C2T' C3T' -4(4) . . . . ? F1T' C1T' C2T' C3T' 169(4) . . . . ? C1T' C2T' C3T' C4T' 4(4) . . . . ? C2T' C3T' C4T' C5T' -6(4) . . . . ? C3T' C4T' C5T' C6T' 8(4) . . . . ? C4T' C5T' C6T' F2T' -178(4) . . . . ? C4T' C5T' C6T' C1T' -7(4) . . . . ? C2T' C1T' C6T' F2T' 178(4) . . . . ? F1T' C1T' C6T' F2T' 4(4) . . . . ? C2T' C1T' C6T' C5T' 5(4) . . . . ? F1T' C1T' C6T' C5T' -169(3) . . . . ? C6S' C1S' C2S' C3S' 0.0 . . . . ? Cl2' C1S' C2S' C3S' -179.5(15) . . . . ? C6S' C1S' C2S' Cl3' 177.5(15) . . . . ? Cl2' C1S' C2S' Cl3' -2.0(13) . . . . ? C1S' C2S' C3S' C4S' 0.0 . . . . ? Cl3' C2S' C3S' C4S' -177.6(14) . . . . ? C2S' C3S' C4S' C5S' 0.0 . . . . ? C2S' C3S' C4S' Cl1' -173.8(16) . . . . ? C3S' C4S' C5S' C6S' 0.0 . . . . ? Cl1' C4S' C5S' C6S' 174.3(15) . . . . ? C4S' C5S' C6S' C1S' 0.0 . . . . ? C2S' C1S' C6S' C5S' 0.0 . . . . ? Cl2' C1S' C6S' C5S' 179.4(15) . . . . ?