####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_7mer_1_12A_refine_5 _audit_block_doi 10.5517/ccdc.csd.cc2g7fx2 _database_code_depnum_ccdc_archive 'CCDC 2271274' loop_ _citation_id _citation_doi _citation_year 1 10.1038/s41467-025-59940-7 2025 loop_ _audit_author_name _audit_author_address 'Asim Bera' ;University of Washington United States of America ; _audit_update_record ; 2023-06-20 deposited with the CCDC. 2026-03-03 downloaded from the CCDC. ; _audit_creation_method SHELXL-2018/3 _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic RH7.1 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H77 N9 O9 S7' _chemical_formula_weight 1136.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0037 0.0018 '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 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1319 0.1323 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 21.570(4) _cell_length_b 15.350(3) _cell_length_c 27.780(6) _cell_angle_alpha 90.00(3) _cell_angle_beta 101.30(3) _cell_angle_gamma 90.00(3) _cell_volume 9020(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 0.209 _exptl_crystal_F_000 606 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 0.056 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.72932 _diffrn_radiation_type ? _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 90099 _diffrn_reflns_av_unetI/netI 0.0583 _diffrn_reflns_av_R_equivalents 0.0980 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.126 _diffrn_reflns_theta_max 25.421 _diffrn_reflns_theta_full 25.421 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measured_fraction_theta_full 0.954 _diffrn_reflns_Laue_measured_fraction_max 0.954 _diffrn_reflns_Laue_measured_fraction_full 0.954 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_point_group_measured_fraction_full 0.954 _reflns_number_total 14697 _reflns_number_gt 12711 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1757P)^2^+0.2675P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 14697 _refine_ls_number_parameters 1183 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0919 _refine_ls_wR_factor_ref 0.2663 _refine_ls_wR_factor_gt 0.2593 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.954 _refine_ls_shift/su_max 1.116 _refine_ls_shift/su_mean 0.012 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 N_A:1 N 0.72793(18) 0.8267(2) 0.09236(13) 0.0737(11) Uani 1 1 d . . . . . H_A:1 H 0.708016 0.866888 0.104664 0.088 Uiso 1 1 calc R U . . . CA_A:1 C 0.7960(2) 0.8197(3) 0.1075(2) 0.0892(16) Uani 1 1 d . . . . . HA_A:1 H 0.813590 0.807143 0.078305 0.107 Uiso 1 1 calc R U . . . C_A:1 C 0.8159(3) 0.7470(4) 0.1443(3) 0.115(2) Uani 1 1 d . . . . . O_A:1 O 0.8708(3) 0.7266(5) 0.1547(4) 0.245(5) Uani 1 1 d . . . . . CB_A:1 C 0.8245(2) 0.9050(3) 0.12943(16) 0.0763(13) Uani 1 1 d . . . . . HB1_A:1 H 0.802663 0.922511 0.155226 0.092 Uiso 1 1 calc R U . . . HB2_A:1 H 0.868411 0.894686 0.144539 0.092 Uiso 1 1 calc R U . . . CG_A:1 C 0.82200(19) 0.9784(3) 0.09423(14) 0.0660(11) Uani 1 1 d . . . . . CD1_A:1 C 0.8707(2) 1.0006(3) 0.07142(15) 0.0716(12) Uani 1 1 d . . . . . HD1_A:1 H 0.909249 0.971731 0.075447 0.086 Uiso 1 1 calc R U . . . CD2_A:1 C 0.77196(19) 1.0401(2) 0.07741(13) 0.0634(11) Uani 1 1 d . . . . . CE2_A:1 C 0.7946(2) 1.0972(3) 0.04467(15) 0.0718(12) Uani 1 1 d . . . . . CE3_A:1 C 0.7117(2) 1.0543(3) 0.08702(15) 0.0725(12) Uani 1 1 d . . . . . HE3_A:1 H 0.695730 1.018094 0.108499 0.087 Uiso 1 1 calc R U . . . NE1_A:1 N 0.85397(19) 1.0716(2) 0.04180(13) 0.0772(11) Uani 1 1 d . . . . . HE1_A:1 H 0.877527 1.096130 0.024106 0.093 Uiso 1 1 calc R U . . . CZ2_A:1 C 0.7585(3) 1.1669(3) 0.02216(16) 0.0845(14) Uani 1 1 d . . . . . HZ2_A:1 H 0.774161 1.204077 0.000960 0.101 Uiso 1 1 calc R U . . . CZ3_A:1 C 0.6761(3) 1.1230(3) 0.06419(18) 0.0857(14) Uani 1 1 d . . . . . HZ3_A:1 H 0.635701 1.132314 0.070257 0.103 Uiso 1 1 calc R U . . . CH2_A:1 C 0.6997(3) 1.1789(3) 0.03207(18) 0.0916(16) Uani 1 1 d . . . . . HH2_A:1 H 0.674790 1.224768 0.017346 0.110 Uiso 1 1 calc R U . . . N_A:2 N 0.77293(18) 0.7098(2) 0.16463(14) 0.0762(11) Uani 1 1 d . . . . . H_A:2 H 0.733939 0.721536 0.152807 0.091 Uiso 1 1 calc R U . . . CA_A:2 C 0.7867(2) 0.6494(3) 0.20614(18) 0.0763(13) Uani 1 1 d . . . . . HA_A:2 H 0.826513 0.618860 0.205825 0.092 Uiso 1 1 calc R U . . . C_A:2 C 0.7321(2) 0.5840(2) 0.19891(16) 0.0691(12) Uani 1 1 d . . . . . O_A:2 O 0.68662(14) 0.59525(17) 0.21972(12) 0.0744(10) Uani 1 1 d . . . . . CB_A:2 C 0.7915(2) 0.6992(3) 0.25414(18) 0.0814(13) Uani 1 1 d . . . . . HB1_A:2 H 0.820055 0.748061 0.254034 0.098 Uiso 1 1 calc R U . . . HB2_A:2 H 0.750210 0.722709 0.255712 0.098 Uiso 1 1 calc R U . . . CG_A:2 C 0.8147(3) 0.6452(3) 0.2998(2) 0.0939(15) Uani 1 1 d . . . . . HG1_A:2 H 0.785434 0.597335 0.300217 0.113 Uiso 1 1 calc R U . . . HG2_A:2 H 0.813501 0.681149 0.328350 0.113 Uiso 1 1 calc R U . . . SD_A:2 S 0.89254(7) 0.60154(8) 0.30541(6) 0.0879(9) Uani 0.875(6) 1 d . . . . . CE_A:2 C 0.9383(4) 0.6975(4) 0.2999(4) 0.139(3) Uani 1 1 d . . . . . HE1_A:2 H 0.949886 0.725115 0.331386 0.209 Uiso 1 1 calc R U . . . HE2_A:2 H 0.913599 0.737180 0.277114 0.209 Uiso 1 1 calc R U . . . HE3_A:2 H 0.975764 0.681652 0.288212 0.209 Uiso 1 1 calc R U . . . N_A:3 N 0.73392(16) 0.5166(2) 0.16904(12) 0.0684(10) Uani 1 1 d . . . . . CA_A:3 C 0.6813(2) 0.4556(3) 0.15686(14) 0.0722(12) Uani 1 1 d . . . . . HA_A:3 H 0.647141 0.482634 0.133084 0.087 Uiso 1 1 calc R U . . . C_A:3 C 0.65642(19) 0.4286(2) 0.20236(14) 0.0645(11) Uani 1 1 d . . . . . O_A:3 O 0.69240(12) 0.40493(17) 0.24026(10) 0.0652(9) Uani 1 1 d . . . . . CB_A:3 C 0.7100(2) 0.3808(3) 0.13226(15) 0.0795(13) Uani 1 1 d . . . . . HB1_A:3 H 0.732371 0.340300 0.156343 0.095 Uiso 1 1 calc R U . . . HB2_A:3 H 0.677874 0.349603 0.109412 0.095 Uiso 1 1 calc R U . . . CG_A:3 C 0.7552(2) 0.4284(4) 0.10571(16) 0.0853(14) Uani 1 1 d . . . . . HG1_A:3 H 0.732522 0.454449 0.075521 0.102 Uiso 1 1 calc R U . . . HG2_A:3 H 0.786970 0.388996 0.097990 0.102 Uiso 1 1 calc R U . . . CD_A:3 C 0.7852(2) 0.4980(3) 0.14157(16) 0.0773(13) Uani 1 1 d . . . . . HD1_A:3 H 0.822861 0.476436 0.163200 0.093 Uiso 1 1 calc R U . . . HD2_A:3 H 0.795812 0.549415 0.124564 0.093 Uiso 1 1 calc R U . . . N_A:4 N 0.59389(16) 0.4310(2) 0.19824(12) 0.0661(10) Uani 1 1 d . . . . . H_A:4 H 0.571237 0.442991 0.169948 0.079 Uiso 1 1 calc R U . . . CA_A:4 C 0.56169(19) 0.4147(3) 0.23841(14) 0.0662(11) Uani 1 1 d . . . . . HA1_A:4 H 0.588630 0.379086 0.262781 0.079 Uiso 1 1 calc R U . . . HA2_A:4 H 0.523424 0.381882 0.226163 0.079 Uiso 1 1 calc R U . . . C_A:4 C 0.54439(18) 0.4970(2) 0.26291(14) 0.0636(11) Uani 1 1 d . . . . . O_A:4 O 0.50160(15) 0.49469(19) 0.28677(11) 0.0760(10) Uani 1 1 d . . . . . N_A:5 N 0.57705(15) 0.5674(2) 0.25769(12) 0.0645(10) Uani 1 1 d . . . . . H_A:5 H 0.604032 0.564808 0.238674 0.077 Uiso 1 1 calc R U . . . CA_A:5 C 0.57012(19) 0.6497(2) 0.28235(14) 0.0640(11) Uani 1 1 d . . . . . HA_A:5 H 0.534956 0.642815 0.299651 0.077 Uiso 1 1 calc R U . . . C_A:5 C 0.55335(17) 0.7254(2) 0.24628(13) 0.0610(10) Uani 1 1 d . . . . . O_A:5 O 0.51577(13) 0.78115(18) 0.25452(10) 0.0690(9) Uani 1 1 d . . . . . CB_A:5 C 0.62981(19) 0.6670(3) 0.32125(14) 0.0669(11) Uani 1 1 d . . . . . HB1_A:5 H 0.635004 0.619473 0.344679 0.080 Uiso 1 1 calc R U . . . HB2_A:5 H 0.665926 0.666061 0.305231 0.080 Uiso 1 1 calc R U . . . CG_A:5 C 0.63121(18) 0.7520(3) 0.34941(14) 0.0657(11) Uani 1 1 d . . . . . HG1_A:5 H 0.631367 0.800344 0.326929 0.079 Uiso 1 1 calc R U . . . HG2_A:5 H 0.669953 0.754848 0.373919 0.079 Uiso 1 1 calc R U . . . CD_A:5 C 0.57487(18) 0.7614(3) 0.37466(14) 0.0641(11) Uani 1 1 d . . . . . HD1_A:5 H 0.536296 0.760842 0.349906 0.077 Uiso 1 1 calc R U . . . HD2_A:5 H 0.573731 0.711572 0.395930 0.077 Uiso 1 1 calc R U . . . NE_A:5 N 0.57642(15) 0.8411(2) 0.40379(11) 0.0641(10) Uani 1 1 d . . . . . HE_A:5 H 0.588262 0.837036 0.435118 0.077 Uiso 1 1 calc R U . . . CZ_A:5 C 0.56078(17) 0.9188(3) 0.38497(14) 0.0637(11) Uani 1 1 d . . . . . NH1_A:5 N 0.54590(15) 0.9316(2) 0.33683(12) 0.0686(10) Uani 1 1 d . . . . . 1HH1_A:5 H 0.546290 0.888679 0.317021 0.082 Uiso 1 1 calc R U . . . 2HH1_A:5 H 0.535860 0.982924 0.325441 0.082 Uiso 1 1 calc R U . . . NH2_A:5 N 0.56140(17) 0.9866(2) 0.41550(13) 0.0726(11) Uani 1 1 d . . . . . 1HH2_A:5 H 0.571847 0.978985 0.446708 0.087 Uiso 1 1 calc R U . . . 2HH2_A:5 H 0.551337 1.037736 0.403872 0.087 Uiso 1 1 calc R U . . . N_A:6 N 0.58195(14) 0.7285(2) 0.20769(11) 0.0595(9) Uani 1 1 d . . . . . H_A:6 H 0.609213 0.688832 0.204936 0.071 Uiso 1 1 calc R U . . . CA_A:6 C 0.56909(17) 0.7957(2) 0.17018(13) 0.0619(11) Uani 1 1 d . . . . . HA_A:6 H 0.523396 0.796981 0.157429 0.074 Uiso 1 1 calc R U . . . C_A:6 C 0.60156(19) 0.7668(3) 0.12863(14) 0.0665(11) Uani 1 1 d . . . . . O_A:6 O 0.63356(15) 0.70115(19) 0.13326(11) 0.0758(10) Uani 1 1 d . . . . . CB_A:6 C 0.58917(18) 0.8859(2) 0.19137(15) 0.0645(11) Uani 1 1 d . . . . . HB1_A:6 H 0.572368 0.930142 0.167400 0.077 Uiso 1 1 calc R U . . . HB2_A:6 H 0.571294 0.895598 0.220363 0.077 Uiso 1 1 calc R U . . . CG_A:6 C 0.65945(19) 0.8951(2) 0.20471(14) 0.0636(11) Uani 1 1 d . . . . . OD1_A:6 O 0.69115(16) 0.9062(3) 0.17414(11) 0.0944(12) Uani 1 1 d . . . . . OD2_A:6 O 0.68441(14) 0.8918(2) 0.25108(10) 0.0757(10) Uani 1 1 d . . . . . N_A:7 N 0.59596(18) 0.8164(3) 0.08786(12) 0.0766(11) Uani 1 1 d . . . . . CA_A:7 C 0.6245(3) 0.7820(4) 0.04748(16) 0.0934(16) Uani 1 1 d . . . . . HA_A:7 H 0.605395 0.725413 0.037125 0.112 Uiso 1 1 calc R U . . . C_A:7 C 0.6960(3) 0.7718(4) 0.05970(19) 0.0956(16) Uani 1 1 d . . . . . O_A:7 O 0.7230(3) 0.7147(3) 0.03938(16) 0.1209(16) Uani 1 1 d . . . . . CB_A:7 C 0.6043(3) 0.8475(5) 0.00663(19) 0.1064(19) Uani 1 1 d . . . . . HB1_A:7 H 0.635176 0.893890 0.008157 0.128 Uiso 1 1 calc R U . . . HB2_A:7 H 0.598545 0.819722 -0.025317 0.128 Uiso 1 1 calc R U . . . CG_A:7 C 0.5434(3) 0.8810(5) 0.0165(2) 0.113(2) Uani 1 1 d . . . . . HG1_A:7 H 0.509251 0.840321 0.005157 0.135 Uiso 1 1 calc R U . . . HG2_A:7 H 0.532831 0.936832 0.000587 0.135 Uiso 1 1 calc R U . . . CD_A:7 C 0.5556(3) 0.8903(3) 0.07238(18) 0.0881(15) Uani 1 1 d . . . . . HD1_A:7 H 0.576843 0.944732 0.082970 0.106 Uiso 1 1 calc R U . . . HD2_A:7 H 0.516643 0.886858 0.084755 0.106 Uiso 1 1 calc R U . . . N_B:8 N 0.16561(14) 0.0997(2) 0.41267(11) 0.0598(9) Uani 1 1 d . . . . . H_B:8 H 0.179710 0.087605 0.386557 0.072 Uiso 1 1 calc R U . . . CA_B:8 C 0.10260(17) 0.1356(3) 0.40851(14) 0.0625(11) Uani 1 1 d . . . . . HA_B:8 H 0.086043 0.113469 0.436590 0.075 Uiso 1 1 calc R U . . . C_B:8 C 0.09997(17) 0.2339(3) 0.41099(13) 0.0636(11) Uani 1 1 d . . . . . O_B:8 O 0.05515(13) 0.2695(2) 0.42404(12) 0.0762(10) Uani 1 1 d . . . . . CB_B:8 C 0.05933(18) 0.0988(3) 0.36178(14) 0.0675(11) Uani 1 1 d . . . . . HB1_B:8 H 0.018671 0.127939 0.356559 0.081 Uiso 1 1 calc R U . . . HB2_B:8 H 0.078301 0.109753 0.333465 0.081 Uiso 1 1 calc R U . . . CG_B:8 C 0.05014(19) 0.0031(3) 0.36701(14) 0.0691(11) Uani 1 1 d . . . . . CD1_B:8 C 0.0793(2) -0.0637(3) 0.34777(17) 0.0832(14) Uani 1 1 d . . . . . HD1_B:8 H 0.106957 -0.057226 0.326172 0.100 Uiso 1 1 calc R U . . . CD2_B:8 C 0.0131(2) -0.0370(3) 0.39911(16) 0.0828(14) Uani 1 1 d . . . . . CE2_B:8 C 0.0220(3) -0.1274(4) 0.3968(2) 0.1011(19) Uani 1 1 d . . . . . CE3_B:8 C -0.0268(2) -0.0046(4) 0.42813(17) 0.0948(17) Uani 1 1 d . . . . . HE3_B:8 H -0.033259 0.055020 0.430414 0.114 Uiso 1 1 calc R U . . . NE1_B:8 N 0.0617(3) -0.1417(3) 0.36512(19) 0.1022(16) Uani 1 1 d . . . . . HE1_B:8 H 0.073918 -0.192118 0.357170 0.123 Uiso 1 1 calc R U . . . CZ2_B:8 C -0.0070(4) -0.1862(6) 0.4220(3) 0.128(3) Uani 1 1 d . . . . . HZ2_B:8 H -0.000393 -0.245872 0.419810 0.154 Uiso 1 1 calc R U . . . CZ3_B:8 C -0.0574(3) -0.0642(7) 0.4542(2) 0.123(3) Uani 1 1 d . . . . . HZ3_B:8 H -0.084914 -0.044159 0.473585 0.148 Uiso 1 1 calc R U . . . CH2_B:8 C -0.0465(5) -0.1527(7) 0.4509(3) 0.152(4) Uani 1 1 d . . . . . HH2_B:8 H -0.066532 -0.190931 0.468829 0.183 Uiso 1 1 calc R U . . . N_B:9 N 0.14716(15) 0.2792(2) 0.39803(12) 0.0646(10) Uani 1 1 d . . . . . H_B:9 H 0.176761 0.251158 0.387998 0.077 Uiso 1 1 calc R U . . . CA_B:9 C 0.15040(19) 0.3732(3) 0.40020(17) 0.0699(11) Uani 1 1 d . . . . . HA_B:9 H 0.138002 0.396680 0.429737 0.084 Uiso 1 1 calc R U . . . C_B:9 C 0.21727(17) 0.3998(2) 0.39599(13) 0.0621(11) Uani 1 1 d . . . . . O_B:9 O 0.24810(12) 0.35111(18) 0.37483(10) 0.0662(9) Uani 1 1 d . . . . . CB_B:9 C 0.1045(2) 0.4148(5) 0.3462(6) 0.244(8) Uani 1 1 d . . . . . HB1_B:9 H 0.124344 0.395729 0.319517 0.292 Uiso 1 1 calc R U . . . HB2_B:9 H 0.063944 0.385423 0.341710 0.292 Uiso 1 1 calc R U . . . CG_B:9 C 0.0934(4) 0.4910(6) 0.3397(3) 0.058(2) Uani 0.3937 1 d . . P . . HG1_B:9 H 0.132595 0.523715 0.345314 0.069 Uiso 0.5468 1 calc R U P . . HG2_B:9 H 0.068022 0.511392 0.362664 0.069 Uiso 0.6135 1 calc R U P . . SD_B:9 S 0.05192(7) 0.50758(11) 0.27859(5) 0.0890(8) Uani 0.8673 1 d . . P . . CE_B:9 C 0.1060(3) 0.5068(5) 0.2395(3) 0.0848(18) Uani 0.7148 1 d . . P . . HE1_B:9 H 0.148029 0.513472 0.258487 0.127 Uiso 1 1 calc R U . . . HE2_B:9 H 0.096867 0.554004 0.216564 0.127 Uiso 1 1 calc R U . . . HE3_B:9 H 0.102981 0.452558 0.222050 0.127 Uiso 1 1 calc R U . . . N_B:10 N 0.23805(16) 0.4785(2) 0.41175(12) 0.0677(10) Uani 1 1 d . . . . . CA_B:10 C 0.2970(2) 0.5129(3) 0.39951(16) 0.0765(13) Uani 1 1 d . . . . . HA_B:10 H 0.333339 0.476106 0.413147 0.092 Uiso 1 1 calc R U . . . C_B:10 C 0.2876(2) 0.5190(3) 0.34302(17) 0.0806(14) Uani 1 1 d . . . . . O_B:10 O 0.24361(18) 0.5610(3) 0.31911(12) 0.0951(12) Uani 1 1 d . . . . . CB_B:10 C 0.3024(3) 0.6029(4) 0.4239(2) 0.0975(17) Uani 1 1 d . . . . . HB1_B:10 H 0.346322 0.617402 0.436710 0.117 Uiso 1 1 calc R U . . . HB2_B:10 H 0.284286 0.647399 0.400492 0.117 Uiso 1 1 calc R U . . . CG_B:10 C 0.2666(3) 0.5964(3) 0.46433(18) 0.0921(15) Uani 1 1 d . . . . . HG1_B:10 H 0.252155 0.653278 0.472638 0.110 Uiso 1 1 calc R U . . . HG2_B:10 H 0.292436 0.570837 0.493402 0.110 Uiso 1 1 calc R U . . . CD_B:10 C 0.2111(2) 0.5379(3) 0.44379(16) 0.0785(13) Uani 1 1 d . . . . . HD1_B:10 H 0.196587 0.506210 0.469730 0.094 Uiso 1 1 calc R U . . . HD2_B:10 H 0.176129 0.571060 0.425240 0.094 Uiso 1 1 calc R U . . . N_B:11 N 0.3295(2) 0.4747(3) 0.32348(14) 0.0823(12) Uani 1 1 d . . . . . H_B:11 H 0.360959 0.450896 0.342881 0.099 Uiso 1 1 calc R U . . . CA_B:11 C 0.3248(3) 0.4646(3) 0.27091(18) 0.0885(15) Uani 1 1 d . . . . . HA1_B:11 H 0.365134 0.479471 0.262625 0.106 Uiso 1 1 calc R U . . . HA2_B:11 H 0.293536 0.505301 0.254013 0.106 Uiso 1 1 calc R U . . . C_B:11 C 0.3065(2) 0.3727(3) 0.25255(15) 0.0705(12) Uani 1 1 d . . . . . O_B:11 O 0.31936(15) 0.3489(2) 0.21340(10) 0.0765(10) Uani 1 1 d . . . . . N_B:12 N 0.27472(15) 0.3249(2) 0.27948(11) 0.0619(10) Uani 1 1 d . . . . . H_B:12 H 0.267477 0.347419 0.306182 0.074 Uiso 1 1 calc R U . . . CA_B:12 C 0.25114(16) 0.2364(2) 0.26689(13) 0.0583(10) Uani 1 1 d . . . . . HA_B:12 H 0.276712 0.209391 0.245432 0.070 Uiso 1 1 calc R U . . . C_B:12 C 0.25870(17) 0.1839(2) 0.31456(13) 0.0580(10) Uani 1 1 d . . . . . O_B:12 O 0.21318(13) 0.1518(2) 0.32847(10) 0.0719(10) Uani 1 1 d . . . . . CB_B:12 C 0.18170(16) 0.2368(2) 0.24064(13) 0.0587(10) Uani 1 1 d . . . . . HB1_B:12 H 0.167707 0.177076 0.234293 0.070 Uiso 1 1 calc R U . . . HB2_B:12 H 0.156398 0.262505 0.262201 0.070 Uiso 1 1 calc R U . . . CG_B:12 C 0.17001(17) 0.2867(3) 0.19230(13) 0.0606(10) Uani 1 1 d . . . . . HG1_B:12 H 0.189089 0.344036 0.197439 0.073 Uiso 1 1 calc R U . . . HG2_B:12 H 0.189614 0.256090 0.168637 0.073 Uiso 1 1 calc R U . . . CD_B:12 C 0.09941(19) 0.2960(3) 0.17221(15) 0.0724(12) Uani 1 1 d . . . . . HD1_B:12 H 0.080857 0.238645 0.165328 0.087 Uiso 1 1 calc R U . . . HD2_B:12 H 0.079481 0.323348 0.196752 0.087 Uiso 1 1 calc R U . . . NE_B:12 N 0.08738(15) 0.3481(2) 0.12746(12) 0.0679(10) Uani 1 1 d . . . . . HE_B:12 H 0.090110 0.403769 0.130683 0.082 Uiso 1 1 calc R U . . . CZ_B:12 C 0.07259(17) 0.3166(3) 0.08219(14) 0.0634(11) Uani 1 1 d . . . . . NH1_B:12 N 0.07322(17) 0.3694(2) 0.04418(12) 0.0700(10) Uani 1 1 d . . . . . 1HH1_B:12 H 0.064564 0.349279 0.014745 0.084 Uiso 1 1 calc R U . . . 2HH1_B:12 H 0.082296 0.423684 0.049106 0.084 Uiso 1 1 calc R U . . . NH2_B:12 N 0.05865(17) 0.2338(2) 0.07425(13) 0.0722(10) Uani 1 1 d . . . . . 1HH2_B:12 H 0.050038 0.214058 0.044722 0.087 Uiso 1 1 calc R U . . . 2HH2_B:12 H 0.058155 0.199368 0.098597 0.087 Uiso 1 1 calc R U . . . N_B:13 N 0.31722(14) 0.1771(2) 0.34023(11) 0.0594(9) Uani 1 1 d . . . . . H_B:13 H 0.348236 0.196792 0.328165 0.071 Uiso 1 1 calc R U . . . CA_B:13 C 0.32959(17) 0.1367(2) 0.38847(12) 0.0583(10) Uani 1 1 d . . . . . HA_B:13 H 0.304351 0.165475 0.409566 0.070 Uiso 1 1 calc R U . . . C_B:13 C 0.31109(16) 0.0406(2) 0.38253(12) 0.0581(10) Uani 1 1 d . . . . . O_B:13 O 0.32972(13) -0.00228(17) 0.35040(9) 0.0651(9) Uani 1 1 d . . . . . CB_B:13 C 0.40020(18) 0.1467(3) 0.41085(13) 0.0641(11) Uani 1 1 d . . . . . HB1_B:13 H 0.424714 0.108323 0.394061 0.077 Uiso 1 1 calc R U . . . HB2_B:13 H 0.413366 0.206145 0.406497 0.077 Uiso 1 1 calc R U . . . CG_B:13 C 0.41261(18) 0.1246(2) 0.46513(13) 0.0627(11) Uani 1 1 d . . . . . OD1_B:13 O 0.41547(15) 0.18780(18) 0.49505(10) 0.0721(10) Uani 1 1 d . . . . . OD2_B:13 O 0.41693(14) 0.04699(18) 0.47807(10) 0.0704(9) Uani 1 1 d . . . . . N_B:14 N 0.27497(14) 0.00422(19) 0.41125(10) 0.0586(9) Uani 1 1 d . . . . . CA_B:14 C 0.26381(18) 0.0363(2) 0.45882(12) 0.0612(10) Uani 1 1 d . . . . . HA_B:14 H 0.299497 0.072091 0.475026 0.073 Uiso 1 1 calc R U . . . C_B:14 C 0.20182(18) 0.0852(2) 0.45653(13) 0.0606(10) Uani 1 1 d . . . . . O_B:14 O 0.18616(14) 0.1081(2) 0.49498(10) 0.0781(10) Uani 1 1 d . . . . . CB_B:14 C 0.2616(2) -0.0500(3) 0.48687(14) 0.0758(12) Uani 1 1 d . . . . . HB1_B:14 H 0.303869 -0.070998 0.500441 0.091 Uiso 1 1 calc R U . . . HB2_B:14 H 0.238322 -0.043422 0.513172 0.091 Uiso 1 1 calc R U . . . CG_B:14 C 0.2275(2) -0.1108(3) 0.44712(16) 0.0762(12) Uani 1 1 d . . . . . HG1_B:14 H 0.234505 -0.171379 0.456679 0.091 Uiso 1 1 calc R U . . . HG2_B:14 H 0.182427 -0.099305 0.439840 0.091 Uiso 1 1 calc R U . . . CD_B:14 C 0.25750(19) -0.0891(2) 0.40382(14) 0.0650(11) Uani 1 1 d . . . . . HD1_B:14 H 0.294591 -0.124802 0.403766 0.078 Uiso 1 1 calc R U . . . HD2_B:14 H 0.227797 -0.097620 0.373114 0.078 Uiso 1 1 calc R U . . . S_B:101 S 0.47413(6) 0.38840(7) 0.45421(4) 0.0783(8) Uani 1 1 d . . . . . O1_B:101 O 0.5328(2) 0.3906(2) 0.49875(14) 0.0993(13) Uani 1 1 d . . . . . O2_B:101 O 0.49354(19) 0.3337(2) 0.41613(13) 0.0927(12) Uani 1 1 d . . . . . O3_B:101 O 0.45798(19) 0.4812(2) 0.44223(13) 0.0924(12) Uani 1 1 d . . . . . O4_B:101 O 0.41795(16) 0.34687(19) 0.47457(12) 0.0804(10) Uani 1 1 d . . . . . O_C:16 O 0.46186(17) 0.5881(2) 0.36546(12) 0.0828(11) Uani 1 1 d . . . . . O_C:17 O 0.97208(17) 0.6151(2) 0.17207(14) 0.0917(11) Uani 1 1 d . . . . . O_C:18 O 0.5644(2) 0.1892(3) 0.44305(14) 0.0975(12) Uani 1 1 d . . . . . O_C:19 O 0.41951(18) 0.2093(3) 0.28446(14) 0.0936(12) Uani 1 1 d . . . . . O_C:20 O 0.4377(2) 0.3671(3) 0.32409(16) 0.0618(12) Uani 0.5827 1 d . . P . . O_C:21 O 0.3601(4) 0.2060(4) 0.1770(2) 0.117(2) Uani 0.6745 1 d . . P . . O_C:22 O 1.0548(12) 0.816(3) 0.1735(10) 0.59(2) Uani 1 1 d . . . . . O_C:23 O 0.183(2) 0.712(5) 0.3444(15) 0.92(6) Uani 1 1 d . . . . . 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 N_A:1 0.089(2) 0.0579(19) 0.081(2) 0.0018(15) 0.0349(18) 0.0010(15) CA_A:1 0.091(3) 0.070(3) 0.122(4) 0.020(2) 0.057(3) 0.016(2) C_A:1 0.095(4) 0.094(4) 0.175(6) 0.062(4) 0.073(4) 0.033(3) O_A:1 0.106(3) 0.219(7) 0.444(13) 0.244(8) 0.139(6) 0.084(4) CB_A:1 0.067(2) 0.087(3) 0.077(2) 0.020(2) 0.0208(18) 0.0109(19) CG_A:1 0.070(2) 0.065(2) 0.065(2) 0.0013(16) 0.0173(16) -0.0032(16) CD1_A:1 0.074(2) 0.070(2) 0.074(2) 0.0013(18) 0.0219(18) -0.0016(18) CD2_A:1 0.076(2) 0.058(2) 0.0572(19) -0.0020(15) 0.0156(16) -0.0006(16) CE2_A:1 0.095(3) 0.060(2) 0.063(2) -0.0036(16) 0.0215(19) -0.0045(19) CE3_A:1 0.084(3) 0.070(2) 0.065(2) 0.0009(18) 0.0184(18) 0.0066(19) NE1_A:1 0.094(3) 0.070(2) 0.074(2) 0.0041(16) 0.0300(18) -0.0112(17) CZ2_A:1 0.124(4) 0.063(2) 0.068(2) 0.0029(18) 0.022(2) 0.004(2) CZ3_A:1 0.094(3) 0.084(3) 0.080(3) 0.000(2) 0.018(2) 0.024(2) CH2_A:1 0.122(4) 0.074(3) 0.077(3) 0.007(2) 0.016(3) 0.025(3) N_A:2 0.082(2) 0.062(2) 0.091(2) 0.0127(17) 0.0349(18) 0.0118(16) CA_A:2 0.079(3) 0.059(2) 0.095(3) 0.014(2) 0.029(2) 0.0114(18) C_A:2 0.077(2) 0.055(2) 0.081(2) 0.0131(17) 0.0272(19) 0.0130(16) O_A:2 0.0824(19) 0.0549(16) 0.093(2) 0.0037(13) 0.0339(15) 0.0089(12) CB_A:2 0.093(3) 0.060(2) 0.095(3) 0.006(2) 0.028(2) 0.005(2) CG_A:2 0.116(4) 0.074(3) 0.094(3) 0.006(2) 0.025(3) 0.003(3) SD_A:2 0.0990(13) 0.0543(10) 0.1054(13) 0.0047(6) 0.0074(7) 0.0026(6) CE_A:2 0.125(5) 0.079(4) 0.195(8) 0.001(4) -0.012(5) -0.015(3) N_A:3 0.077(2) 0.0620(19) 0.0690(19) 0.0085(14) 0.0215(15) 0.0131(14) CA_A:3 0.081(2) 0.073(2) 0.062(2) 0.0024(17) 0.0094(17) 0.0152(19) C_A:3 0.073(2) 0.054(2) 0.065(2) -0.0051(15) 0.0084(17) 0.0070(16) O_A:3 0.0694(16) 0.0580(15) 0.0666(16) 0.0050(11) 0.0097(12) 0.0058(11) CB_A:3 0.095(3) 0.078(3) 0.062(2) -0.0054(19) 0.0084(19) 0.010(2) CG_A:3 0.100(3) 0.093(3) 0.064(2) 0.008(2) 0.020(2) 0.020(2) CD_A:3 0.089(3) 0.079(3) 0.069(2) 0.0102(19) 0.028(2) 0.017(2) N_A:4 0.072(2) 0.0603(18) 0.0619(17) -0.0014(13) 0.0035(14) 0.0064(14) CA_A:4 0.068(2) 0.059(2) 0.070(2) 0.0013(16) 0.0078(16) 0.0008(15) C_A:4 0.064(2) 0.062(2) 0.063(2) 0.0033(15) 0.0095(16) 0.0022(15) O_A:4 0.0840(19) 0.0690(18) 0.0800(18) -0.0071(13) 0.0284(14) -0.0091(13) N_A:5 0.0691(18) 0.0552(18) 0.0725(19) -0.0002(13) 0.0216(14) 0.0026(13) CA_A:5 0.070(2) 0.057(2) 0.068(2) -0.0011(16) 0.0216(16) 0.0007(15) C_A:5 0.062(2) 0.057(2) 0.064(2) -0.0011(15) 0.0132(15) -0.0014(15) O_A:5 0.0706(16) 0.0649(16) 0.0752(17) 0.0041(12) 0.0234(12) 0.0117(12) CB_A:5 0.071(2) 0.066(2) 0.065(2) 0.0054(16) 0.0146(16) 0.0079(16) CG_A:5 0.062(2) 0.067(2) 0.068(2) 0.0044(16) 0.0116(16) 0.0001(16) CD_A:5 0.069(2) 0.063(2) 0.061(2) 0.0005(16) 0.0151(15) -0.0034(16) NE_A:5 0.0707(19) 0.0631(19) 0.0570(16) 0.0000(13) 0.0088(13) -0.0009(13) CZ_A:5 0.0572(19) 0.068(2) 0.066(2) 0.0004(17) 0.0122(15) -0.0035(15) NH1_A:5 0.0697(19) 0.069(2) 0.0679(19) 0.0065(15) 0.0158(14) 0.0037(14) NH2_A:5 0.085(2) 0.0619(19) 0.0689(19) 0.0013(15) 0.0109(16) -0.0008(15) N_A:6 0.0596(17) 0.0560(17) 0.0634(17) -0.0012(12) 0.0131(12) 0.0030(12) CA_A:6 0.060(2) 0.060(2) 0.064(2) 0.0022(15) 0.0095(15) -0.0011(15) C_A:6 0.075(2) 0.065(2) 0.060(2) -0.0027(16) 0.0122(16) -0.0142(18) O_A:6 0.096(2) 0.0626(17) 0.0734(17) -0.0059(13) 0.0283(14) -0.0047(14) CB_A:6 0.066(2) 0.057(2) 0.071(2) 0.0015(16) 0.0163(16) 0.0032(15) CG_A:6 0.073(2) 0.056(2) 0.063(2) -0.0074(15) 0.0159(17) -0.0053(15) OD1_A:6 0.080(2) 0.139(3) 0.0665(17) -0.0143(18) 0.0213(15) -0.0252(19) OD2_A:6 0.0785(18) 0.087(2) 0.0632(16) -0.0013(13) 0.0180(13) -0.0037(14) N_A:7 0.084(2) 0.081(2) 0.0624(19) 0.0013(16) 0.0100(15) -0.0163(17) CA_A:7 0.122(4) 0.097(3) 0.063(2) -0.010(2) 0.022(2) -0.029(3) C_A:7 0.129(4) 0.089(3) 0.079(3) -0.008(3) 0.046(3) -0.007(3) O_A:7 0.165(4) 0.112(3) 0.096(3) -0.025(2) 0.050(3) 0.014(3) CB_A:7 0.124(5) 0.123(5) 0.072(3) 0.008(3) 0.019(3) -0.026(4) CG_A:7 0.124(5) 0.125(5) 0.080(3) 0.027(3) -0.004(3) -0.019(4) CD_A:7 0.090(3) 0.088(3) 0.081(3) 0.018(2) 0.005(2) -0.015(2) N_B:8 0.0595(17) 0.0631(18) 0.0583(16) 0.0060(13) 0.0152(12) -0.0019(12) CA_B:8 0.059(2) 0.066(2) 0.063(2) 0.0066(16) 0.0140(15) -0.0037(15) C_B:8 0.061(2) 0.069(2) 0.0608(19) 0.0081(16) 0.0107(15) -0.0019(16) O_B:8 0.0630(16) 0.0733(18) 0.096(2) 0.0100(14) 0.0262(14) 0.0040(12) CB_B:8 0.060(2) 0.080(3) 0.062(2) 0.0072(17) 0.0107(15) -0.0034(17) CG_B:8 0.068(2) 0.076(2) 0.061(2) 0.0016(17) 0.0040(16) -0.0073(17) CD1_B:8 0.083(3) 0.081(3) 0.079(3) -0.002(2) -0.001(2) -0.003(2) CD2_B:8 0.080(3) 0.098(3) 0.064(2) 0.011(2) -0.0033(19) -0.029(2) CE2_B:8 0.109(4) 0.089(3) 0.088(3) 0.025(3) -0.023(3) -0.030(3) CE3_B:8 0.075(3) 0.141(5) 0.066(2) 0.007(3) 0.009(2) -0.035(3) NE1_B:8 0.114(3) 0.077(3) 0.102(3) 0.004(2) -0.014(3) -0.012(2) CZ2_B:8 0.132(5) 0.135(6) 0.100(4) 0.049(4) -0.021(4) -0.059(5) CZ3_B:8 0.097(4) 0.193(8) 0.074(3) 0.021(4) 0.002(3) -0.054(4) CH2_B:8 0.148(7) 0.180(9) 0.105(5) 0.068(5) -0.032(5) -0.093(6) N_B:9 0.0622(18) 0.0633(19) 0.0700(18) 0.0044(14) 0.0175(13) -0.0033(13) CA_B:9 0.065(2) 0.062(2) 0.086(3) 0.0094(18) 0.0210(18) 0.0012(16) C_B:9 0.062(2) 0.063(2) 0.0613(19) 0.0075(16) 0.0125(15) -0.0020(16) O_B:9 0.0661(16) 0.0645(16) 0.0709(16) -0.0003(12) 0.0203(12) -0.0038(11) CB_B:9 0.038(2) 0.108(5) 0.55(2) 0.103(9) -0.025(5) -0.010(3) CG_B:9 0.071(5) 0.054(5) 0.049(4) 0.004(3) 0.014(4) 0.004(4) SD_B:9 0.0785(10) 0.1144(13) 0.0728(10) 0.0222(7) 0.0116(6) -0.0142(7) CE_B:9 0.087(4) 0.082(4) 0.089(4) 0.009(3) 0.028(3) 0.009(3) N_B:10 0.075(2) 0.0638(19) 0.0657(18) 0.0012(14) 0.0162(14) -0.0046(14) CA_B:10 0.081(3) 0.079(3) 0.070(2) -0.0017(19) 0.0135(19) -0.023(2) C_B:10 0.087(3) 0.081(3) 0.075(3) 0.003(2) 0.020(2) -0.029(2) O_B:10 0.101(2) 0.106(3) 0.077(2) 0.0204(18) 0.0150(17) -0.007(2) CB_B:10 0.127(4) 0.079(3) 0.084(3) -0.005(2) 0.015(3) -0.032(3) CG_B:10 0.124(4) 0.073(3) 0.077(3) -0.007(2) 0.014(3) -0.007(3) CD_B:10 0.102(3) 0.069(2) 0.065(2) -0.0064(18) 0.017(2) 0.003(2) N_B:11 0.096(3) 0.081(2) 0.072(2) -0.0016(17) 0.0229(18) -0.029(2) CA_B:11 0.115(4) 0.078(3) 0.079(3) -0.002(2) 0.034(2) -0.031(3) C_B:11 0.075(2) 0.072(2) 0.066(2) 0.0063(18) 0.0155(17) -0.0110(18) O_B:11 0.0848(19) 0.083(2) 0.0647(17) 0.0042(13) 0.0213(13) -0.0155(14) N_B:12 0.0661(18) 0.0620(18) 0.0582(16) 0.0032(13) 0.0138(13) -0.0064(13) CA_B:12 0.061(2) 0.058(2) 0.0568(18) 0.0046(14) 0.0118(14) -0.0008(14) C_B:12 0.063(2) 0.0544(19) 0.0570(18) 0.0022(14) 0.0123(15) 0.0009(14) O_B:12 0.0642(16) 0.086(2) 0.0647(16) 0.0170(13) 0.0098(11) -0.0075(13) CB_B:12 0.0589(19) 0.059(2) 0.0576(19) 0.0041(14) 0.0101(14) -0.0012(14) CG_B:12 0.060(2) 0.063(2) 0.0582(19) 0.0042(15) 0.0117(14) 0.0001(15) CD_B:12 0.068(2) 0.082(3) 0.065(2) 0.0144(19) 0.0076(17) -0.0053(18) NE_B:12 0.0677(19) 0.069(2) 0.0636(18) 0.0084(14) 0.0052(14) -0.0043(14) CZ_B:12 0.0583(19) 0.063(2) 0.068(2) 0.0078(16) 0.0119(15) 0.0051(15) NH1_B:12 0.084(2) 0.0634(19) 0.0601(18) 0.0034(14) 0.0069(14) -0.0032(15) NH2_B:12 0.084(2) 0.062(2) 0.0710(19) 0.0069(15) 0.0170(16) 0.0029(15) N_B:13 0.0607(17) 0.0588(17) 0.0589(17) 0.0066(12) 0.0122(12) -0.0012(12) CA_B:13 0.062(2) 0.057(2) 0.0544(18) 0.0031(14) 0.0088(14) 0.0015(14) C_B:13 0.0607(19) 0.059(2) 0.0526(18) 0.0034(14) 0.0073(14) 0.0024(14) O_B:13 0.0751(17) 0.0617(16) 0.0596(15) -0.0031(11) 0.0161(11) 0.0025(11) CB_B:13 0.064(2) 0.065(2) 0.061(2) 0.0000(16) 0.0095(15) -0.0022(16) CG_B:13 0.064(2) 0.059(2) 0.061(2) -0.0023(16) 0.0029(15) -0.0004(15) OD1_B:13 0.093(2) 0.0615(16) 0.0600(15) -0.0005(11) 0.0109(13) 0.0013(13) OD2_B:13 0.0833(18) 0.0588(17) 0.0649(15) -0.0015(11) 0.0041(12) -0.0006(12) N_B:14 0.0650(17) 0.0554(17) 0.0551(16) 0.0008(12) 0.0107(12) 0.0003(12) CA_B:14 0.070(2) 0.061(2) 0.0520(18) 0.0027(14) 0.0102(14) 0.0015(15) C_B:14 0.067(2) 0.059(2) 0.0558(19) 0.0000(14) 0.0135(15) -0.0023(15) O_B:14 0.0771(18) 0.094(2) 0.0624(16) -0.0043(14) 0.0126(13) 0.0126(14) CB_B:14 0.104(3) 0.067(2) 0.059(2) 0.0090(17) 0.0201(19) 0.010(2) CG_B:14 0.101(3) 0.058(2) 0.074(2) 0.0066(17) 0.027(2) -0.0042(19) CD_B:14 0.075(2) 0.057(2) 0.063(2) 0.0009(15) 0.0142(16) -0.0005(16) S_B:101 0.0936(10) 0.0672(9) 0.0769(9) 0.0073(5) 0.0239(5) 0.0003(5) O1_B:101 0.121(3) 0.074(2) 0.096(2) 0.0040(17) 0.005(2) 0.0022(18) O2_B:101 0.116(3) 0.086(2) 0.081(2) -0.0008(16) 0.0298(18) -0.0023(18) O3_B:101 0.120(3) 0.0659(19) 0.093(2) 0.0008(15) 0.0259(19) -0.0106(17) O4_B:101 0.098(2) 0.0620(17) 0.090(2) -0.0054(13) 0.0391(16) -0.0025(14) O_C:16 0.101(2) 0.0633(17) 0.090(2) -0.0068(14) 0.0332(17) -0.0071(14) O_C:17 0.091(2) 0.079(2) 0.101(2) -0.0053(17) 0.0062(17) -0.0048(16) O_C:18 0.116(3) 0.088(2) 0.092(2) 0.0092(17) 0.0286(19) 0.0096(19) O_C:19 0.101(2) 0.090(2) 0.089(2) 0.0025(17) 0.0169(17) -0.0005(18) O_C:20 0.078(3) 0.053(2) 0.055(2) -0.0013(17) 0.0165(19) -0.0078(19) O_C:21 0.178(7) 0.089(4) 0.087(3) 0.000(3) 0.037(4) 0.021(4) O_C:22 0.31(2) 0.97(8) 0.44(3) -0.12(4) -0.01(2) -0.16(4) O_C:23 0.56(6) 1.46(16) 0.67(6) -0.40(9) -0.02(5) 0.34(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N_A:1 C_A:7 1.328(7) . ? N_A:1 CA_A:1 1.450(7) . ? CA_A:1 C_A:1 1.518(7) . ? CA_A:1 CB_A:1 1.523(8) . ? C_A:1 O_A:1 1.204(7) . ? C_A:1 N_A:2 1.307(6) . ? CB_A:1 CG_A:1 1.485(6) . ? CG_A:1 CD1_A:1 1.371(6) . ? CG_A:1 CD2_A:1 1.443(6) . ? CD1_A:1 NE1_A:1 1.371(6) . ? CD2_A:1 CE3_A:1 1.394(6) . ? CD2_A:1 CE2_A:1 1.418(6) . ? CE2_A:1 NE1_A:1 1.356(6) . ? CE2_A:1 CZ2_A:1 1.397(7) . ? CE3_A:1 CZ3_A:1 1.384(6) . ? CZ2_A:1 CH2_A:1 1.363(8) . ? CZ3_A:1 CH2_A:1 1.403(8) . ? N_A:2 CA_A:2 1.464(6) . ? CA_A:2 CB_A:2 1.523(7) . ? CA_A:2 C_A:2 1.530(6) . ? C_A:2 O_A:2 1.245(5) . ? C_A:2 N_A:3 1.331(6) . ? CB_A:2 CG_A:2 1.516(7) . ? CG_A:2 SD_A:2 1.787(6) . ? SD_A:2 CE_A:2 1.797(7) . ? N_A:3 CA_A:3 1.459(6) . ? N_A:3 CD_A:3 1.488(5) . ? CA_A:3 CB_A:3 1.528(6) . ? CA_A:3 C_A:3 1.524(6) . ? C_A:3 O_A:3 1.234(5) . ? C_A:3 N_A:4 1.332(5) . ? CB_A:3 CG_A:3 1.519(7) . ? CG_A:3 CD_A:3 1.516(7) . ? N_A:4 CA_A:4 1.447(5) . ? CA_A:4 C_A:4 1.516(6) . ? C_A:4 O_A:4 1.238(5) . ? C_A:4 N_A:5 1.313(5) . ? N_A:5 CA_A:5 1.459(5) . ? CA_A:5 C_A:5 1.530(5) . ? CA_A:5 CB_A:5 1.533(6) . ? C_A:5 O_A:5 1.231(5) . ? C_A:5 N_A:6 1.338(5) . ? CB_A:5 CG_A:5 1.518(6) . ? CG_A:5 CD_A:5 1.525(5) . ? CD_A:5 NE_A:5 1.463(5) . ? NE_A:5 CZ_A:5 1.319(5) . ? CZ_A:5 NH1_A:5 1.327(5) . ? CZ_A:5 NH2_A:5 1.341(5) . ? N_A:6 CA_A:6 1.455(5) . ? CA_A:6 C_A:6 1.529(6) . ? CA_A:6 CB_A:6 1.533(5) . ? C_A:6 O_A:6 1.214(5) . ? C_A:6 N_A:7 1.350(5) . ? CB_A:6 CG_A:6 1.495(6) . ? CG_A:6 OD1_A:6 1.202(5) . ? CG_A:6 OD2_A:6 1.296(5) . ? N_A:7 CD_A:7 1.443(7) . ? N_A:7 CA_A:7 1.479(6) . ? CA_A:7 CB_A:7 1.515(8) . ? CA_A:7 C_A:7 1.519(9) . ? C_A:7 O_A:7 1.247(7) . ? CB_A:7 CG_A:7 1.487(10) . ? CG_A:7 CD_A:7 1.530(8) . ? N_B:8 C_B:14 1.331(5) . ? N_B:8 CA_B:8 1.450(5) . ? CA_B:8 C_B:8 1.512(6) . ? CA_B:8 CB_B:8 1.550(5) . ? C_B:8 O_B:8 1.226(5) . ? C_B:8 N_B:9 1.339(5) . ? CB_B:8 CG_B:8 1.492(6) . ? CG_B:8 CD1_B:8 1.366(7) . ? CG_B:8 CD2_B:8 1.447(6) . ? CD1_B:8 NE1_B:8 1.373(7) . ? CD2_B:8 CE3_B:8 1.381(8) . ? CD2_B:8 CE2_B:8 1.405(8) . ? CE2_B:8 NE1_B:8 1.359(9) . ? CE2_B:8 CZ2_B:8 1.368(9) . ? CE3_B:8 CZ3_B:8 1.408(8) . ? CZ2_B:8 CH2_B:8 1.379(14) . ? CZ3_B:8 CH2_B:8 1.384(14) . ? N_B:9 CA_B:9 1.446(5) . ? CA_B:9 C_B:9 1.526(5) . ? CA_B:9 CB_B:9 1.749(12) . ? C_B:9 O_B:9 1.225(5) . ? C_B:9 N_B:10 1.332(5) . ? CB_B:9 CG_B:9 1.200(11) . ? CG_B:9 SD_B:9 1.776(8) . ? SD_B:9 CE_B:9 1.742(7) . ? N_B:10 CD_B:10 1.471(6) . ? N_B:10 CA_B:10 1.477(5) . ? CA_B:10 C_B:10 1.545(6) . ? CA_B:10 CB_B:10 1.533(7) . ? C_B:10 O_B:10 1.229(6) . ? C_B:10 N_B:11 1.330(7) . ? CB_B:10 CG_B:10 1.487(8) . ? CG_B:10 CD_B:10 1.516(7) . ? N_B:11 CA_B:11 1.452(6) . ? CA_B:11 C_B:11 1.526(6) . ? C_B:11 O_B:11 1.230(5) . ? C_B:11 N_B:12 1.330(5) . ? N_B:12 CA_B:12 1.469(5) . ? CA_B:12 C_B:12 1.531(5) . ? CA_B:12 CB_B:12 1.532(5) . ? C_B:12 O_B:12 1.227(5) . ? C_B:12 N_B:13 1.327(5) . ? CB_B:12 CG_B:12 1.524(5) . ? CG_B:12 CD_B:12 1.522(5) . ? CD_B:12 NE_B:12 1.458(5) . ? NE_B:12 CZ_B:12 1.327(5) . ? CZ_B:12 NH2_B:12 1.315(5) . ? CZ_B:12 NH1_B:12 1.333(5) . ? N_B:13 CA_B:13 1.453(4) . ? CA_B:13 C_B:13 1.529(5) . ? CA_B:13 CB_B:13 1.536(5) . ? C_B:13 O_B:13 1.238(4) . ? C_B:13 N_B:14 1.341(5) . ? CB_B:13 CG_B:13 1.517(5) . ? CG_B:13 OD2_B:13 1.243(5) . ? CG_B:13 OD1_B:13 1.271(5) . ? N_B:14 CA_B:14 1.474(5) . ? N_B:14 CD_B:14 1.485(5) . ? CA_B:14 C_B:14 1.523(5) . ? CA_B:14 CB_B:14 1.543(5) . ? C_B:14 O_B:14 1.233(5) . ? CB_B:14 CG_B:14 1.521(6) . ? CG_B:14 CD_B:14 1.511(6) . ? S_B:101 O2_B:101 1.474(4) . ? S_B:101 O3_B:101 1.489(4) . ? S_B:101 O4_B:101 1.570(3) . ? S_B:101 O1_B:101 1.587(4) . ? O_C:20 O_C:22 0.80(4) 2_645 ? O_C:21 O_C:23 1.00(4) 2_545 ? 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 C_A:7 N_A:1 CA_A:1 120.8(4) . . ? N_A:1 CA_A:1 C_A:1 112.7(4) . . ? N_A:1 CA_A:1 CB_A:1 111.1(4) . . ? C_A:1 CA_A:1 CB_A:1 109.0(5) . . ? O_A:1 C_A:1 N_A:2 122.0(5) . . ? O_A:1 C_A:1 CA_A:1 119.2(5) . . ? N_A:2 C_A:1 CA_A:1 118.8(4) . . ? CG_A:1 CB_A:1 CA_A:1 115.4(4) . . ? CD1_A:1 CG_A:1 CD2_A:1 106.2(4) . . ? CD1_A:1 CG_A:1 CB_A:1 124.0(4) . . ? CD2_A:1 CG_A:1 CB_A:1 129.8(4) . . ? NE1_A:1 CD1_A:1 CG_A:1 109.9(4) . . ? CE3_A:1 CD2_A:1 CE2_A:1 118.5(4) . . ? CE3_A:1 CD2_A:1 CG_A:1 135.0(4) . . ? CE2_A:1 CD2_A:1 CG_A:1 106.5(4) . . ? NE1_A:1 CE2_A:1 CZ2_A:1 130.3(4) . . ? NE1_A:1 CE2_A:1 CD2_A:1 107.8(4) . . ? CZ2_A:1 CE2_A:1 CD2_A:1 121.9(4) . . ? CZ3_A:1 CE3_A:1 CD2_A:1 119.1(4) . . ? CE2_A:1 NE1_A:1 CD1_A:1 109.6(3) . . ? CH2_A:1 CZ2_A:1 CE2_A:1 118.2(4) . . ? CE3_A:1 CZ3_A:1 CH2_A:1 121.3(5) . . ? CZ2_A:1 CH2_A:1 CZ3_A:1 120.9(4) . . ? C_A:1 N_A:2 CA_A:2 124.4(4) . . ? N_A:2 CA_A:2 CB_A:2 109.9(3) . . ? N_A:2 CA_A:2 C_A:2 106.2(4) . . ? CB_A:2 CA_A:2 C_A:2 111.3(4) . . ? O_A:2 C_A:2 N_A:3 121.3(4) . . ? O_A:2 C_A:2 CA_A:2 120.3(4) . . ? N_A:3 C_A:2 CA_A:2 118.4(4) . . ? CG_A:2 CB_A:2 CA_A:2 114.4(4) . . ? CB_A:2 CG_A:2 SD_A:2 115.3(4) . . ? CG_A:2 SD_A:2 CE_A:2 102.0(3) . . ? C_A:2 N_A:3 CA_A:3 121.8(3) . . ? C_A:2 N_A:3 CD_A:3 125.7(4) . . ? CA_A:3 N_A:3 CD_A:3 112.3(3) . . ? N_A:3 CA_A:3 CB_A:3 102.8(4) . . ? N_A:3 CA_A:3 C_A:3 111.5(3) . . ? CB_A:3 CA_A:3 C_A:3 113.9(4) . . ? O_A:3 C_A:3 N_A:4 122.6(4) . . ? O_A:3 C_A:3 CA_A:3 121.5(4) . . ? N_A:4 C_A:3 CA_A:3 115.9(3) . . ? CG_A:3 CB_A:3 CA_A:3 102.1(4) . . ? CB_A:3 CG_A:3 CD_A:3 104.6(4) . . ? N_A:3 CD_A:3 CG_A:3 102.0(4) . . ? C_A:3 N_A:4 CA_A:4 124.1(3) . . ? N_A:4 CA_A:4 C_A:4 113.6(3) . . ? O_A:4 C_A:4 N_A:5 123.7(4) . . ? O_A:4 C_A:4 CA_A:4 119.4(3) . . ? N_A:5 C_A:4 CA_A:4 116.8(3) . . ? C_A:4 N_A:5 CA_A:5 123.6(3) . . ? N_A:5 CA_A:5 C_A:5 112.5(3) . . ? N_A:5 CA_A:5 CB_A:5 109.4(3) . . ? C_A:5 CA_A:5 CB_A:5 112.8(3) . . ? O_A:5 C_A:5 N_A:6 123.2(3) . . ? O_A:5 C_A:5 CA_A:5 119.1(3) . . ? N_A:6 C_A:5 CA_A:5 117.7(3) . . ? CG_A:5 CB_A:5 CA_A:5 116.2(3) . . ? CB_A:5 CG_A:5 CD_A:5 112.4(3) . . ? NE_A:5 CD_A:5 CG_A:5 113.6(3) . . ? CZ_A:5 NE_A:5 CD_A:5 124.1(3) . . ? NE_A:5 CZ_A:5 NH1_A:5 121.7(4) . . ? NE_A:5 CZ_A:5 NH2_A:5 118.7(3) . . ? NH1_A:5 CZ_A:5 NH2_A:5 119.5(4) . . ? C_A:5 N_A:6 CA_A:6 123.1(3) . . ? N_A:6 CA_A:6 C_A:6 106.5(3) . . ? N_A:6 CA_A:6 CB_A:6 111.5(3) . . ? C_A:6 CA_A:6 CB_A:6 114.5(3) . . ? O_A:6 C_A:6 N_A:7 120.8(4) . . ? O_A:6 C_A:6 CA_A:6 119.7(3) . . ? N_A:7 C_A:6 CA_A:6 119.4(4) . . ? CG_A:6 CB_A:6 CA_A:6 112.1(3) . . ? OD1_A:6 CG_A:6 OD2_A:6 121.7(4) . . ? OD1_A:6 CG_A:6 CB_A:6 121.9(4) . . ? OD2_A:6 CG_A:6 CB_A:6 116.5(3) . . ? C_A:6 N_A:7 CD_A:7 130.0(4) . . ? C_A:6 N_A:7 CA_A:7 116.9(4) . . ? CD_A:7 N_A:7 CA_A:7 111.8(4) . . ? N_A:7 CA_A:7 CB_A:7 103.3(5) . . ? N_A:7 CA_A:7 C_A:7 115.0(4) . . ? CB_A:7 CA_A:7 C_A:7 111.4(5) . . ? O_A:7 C_A:7 N_A:1 121.9(6) . . ? O_A:7 C_A:7 CA_A:7 121.0(5) . . ? N_A:1 C_A:7 CA_A:7 117.1(5) . . ? CG_A:7 CB_A:7 CA_A:7 103.1(5) . . ? CB_A:7 CG_A:7 CD_A:7 103.7(5) . . ? N_A:7 CD_A:7 CG_A:7 101.7(5) . . ? C_B:14 N_B:8 CA_B:8 120.6(3) . . ? N_B:8 CA_B:8 C_B:8 114.8(3) . . ? N_B:8 CA_B:8 CB_B:8 109.2(3) . . ? C_B:8 CA_B:8 CB_B:8 112.4(3) . . ? O_B:8 C_B:8 N_B:9 122.2(4) . . ? O_B:8 C_B:8 CA_B:8 119.8(3) . . ? N_B:9 C_B:8 CA_B:8 117.9(3) . . ? CG_B:8 CB_B:8 CA_B:8 110.3(3) . . ? CD1_B:8 CG_B:8 CD2_B:8 105.9(4) . . ? CD1_B:8 CG_B:8 CB_B:8 128.3(4) . . ? CD2_B:8 CG_B:8 CB_B:8 125.4(4) . . ? NE1_B:8 CD1_B:8 CG_B:8 109.7(5) . . ? CE3_B:8 CD2_B:8 CE2_B:8 119.3(5) . . ? CE3_B:8 CD2_B:8 CG_B:8 133.5(5) . . ? CE2_B:8 CD2_B:8 CG_B:8 107.1(5) . . ? NE1_B:8 CE2_B:8 CZ2_B:8 129.3(7) . . ? NE1_B:8 CE2_B:8 CD2_B:8 107.4(5) . . ? CZ2_B:8 CE2_B:8 CD2_B:8 123.2(8) . . ? CD2_B:8 CE3_B:8 CZ3_B:8 118.3(7) . . ? CE2_B:8 NE1_B:8 CD1_B:8 109.8(5) . . ? CH2_B:8 CZ2_B:8 CE2_B:8 116.6(8) . . ? CH2_B:8 CZ3_B:8 CE3_B:8 120.1(8) . . ? CZ2_B:8 CH2_B:8 CZ3_B:8 122.5(7) . . ? C_B:8 N_B:9 CA_B:9 122.7(3) . . ? N_B:9 CA_B:9 C_B:9 107.6(3) . . ? N_B:9 CA_B:9 CB_B:9 108.3(4) . . ? C_B:9 CA_B:9 CB_B:9 102.8(4) . . ? O_B:9 C_B:9 N_B:10 122.1(3) . . ? O_B:9 C_B:9 CA_B:9 118.9(3) . . ? N_B:10 C_B:9 CA_B:9 118.7(4) . . ? CG_B:9 CB_B:9 CA_B:9 123.1(11) . . ? CB_B:9 CG_B:9 SD_B:9 109.3(9) . . ? CE_B:9 SD_B:9 CG_B:9 108.7(4) . . ? C_B:9 N_B:10 CD_B:10 127.8(4) . . ? C_B:9 N_B:10 CA_B:10 119.9(3) . . ? CD_B:10 N_B:10 CA_B:10 112.2(3) . . ? N_B:10 CA_B:10 C_B:10 107.9(3) . . ? N_B:10 CA_B:10 CB_B:10 102.4(4) . . ? C_B:10 CA_B:10 CB_B:10 112.2(4) . . ? O_B:10 C_B:10 N_B:11 124.3(4) . . ? O_B:10 C_B:10 CA_B:10 121.0(5) . . ? N_B:11 C_B:10 CA_B:10 114.8(5) . . ? CG_B:10 CB_B:10 CA_B:10 105.5(4) . . ? CB_B:10 CG_B:10 CD_B:10 104.2(4) . . ? N_B:10 CD_B:10 CG_B:10 102.6(4) . . ? C_B:10 N_B:11 CA_B:11 123.0(5) . . ? N_B:11 CA_B:11 C_B:11 113.4(4) . . ? O_B:11 C_B:11 N_B:12 124.3(4) . . ? O_B:11 C_B:11 CA_B:11 118.8(4) . . ? N_B:12 C_B:11 CA_B:11 116.8(4) . . ? C_B:11 N_B:12 CA_B:12 124.7(3) . . ? N_B:12 CA_B:12 C_B:12 107.9(3) . . ? N_B:12 CA_B:12 CB_B:12 111.8(3) . . ? C_B:12 CA_B:12 CB_B:12 110.0(3) . . ? O_B:12 C_B:12 N_B:13 122.3(3) . . ? O_B:12 C_B:12 CA_B:12 121.9(3) . . ? N_B:13 C_B:12 CA_B:12 115.8(3) . . ? CG_B:12 CB_B:12 CA_B:12 113.5(3) . . ? CD_B:12 CG_B:12 CB_B:12 110.5(3) . . ? NE_B:12 CD_B:12 CG_B:12 111.2(3) . . ? CZ_B:12 NE_B:12 CD_B:12 125.3(4) . . ? NH2_B:12 CZ_B:12 NH1_B:12 119.5(4) . . ? NH2_B:12 CZ_B:12 NE_B:12 121.0(4) . . ? NH1_B:12 CZ_B:12 NE_B:12 119.4(4) . . ? C_B:12 N_B:13 CA_B:13 120.9(3) . . ? N_B:13 CA_B:13 C_B:13 108.4(3) . . ? N_B:13 CA_B:13 CB_B:13 108.6(3) . . ? C_B:13 CA_B:13 CB_B:13 111.0(3) . . ? O_B:13 C_B:13 N_B:14 121.1(3) . . ? O_B:13 C_B:13 CA_B:13 118.4(3) . . ? N_B:14 C_B:13 CA_B:13 120.5(3) . . ? CG_B:13 CB_B:13 CA_B:13 110.3(3) . . ? OD2_B:13 CG_B:13 OD1_B:13 123.4(3) . . ? OD2_B:13 CG_B:13 CB_B:13 119.4(3) . . ? OD1_B:13 CG_B:13 CB_B:13 117.1(3) . . ? C_B:13 N_B:14 CA_B:14 127.6(3) . . ? C_B:13 N_B:14 CD_B:14 118.7(3) . . ? CA_B:14 N_B:14 CD_B:14 111.5(3) . . ? N_B:14 CA_B:14 C_B:14 115.1(3) . . ? N_B:14 CA_B:14 CB_B:14 101.1(3) . . ? C_B:14 CA_B:14 CB_B:14 109.3(3) . . ? O_B:14 C_B:14 N_B:8 122.3(4) . . ? O_B:14 C_B:14 CA_B:14 119.4(3) . . ? N_B:8 C_B:14 CA_B:14 118.3(3) . . ? CG_B:14 CB_B:14 CA_B:14 102.6(3) . . ? CD_B:14 CG_B:14 CB_B:14 102.7(3) . . ? N_B:14 CD_B:14 CG_B:14 103.8(3) . . ? O2_B:101 S_B:101 O3_B:101 118.2(2) . . ? O2_B:101 S_B:101 O4_B:101 112.0(2) . . ? O3_B:101 S_B:101 O4_B:101 107.8(2) . . ? O2_B:101 S_B:101 O1_B:101 106.1(2) . . ? O3_B:101 S_B:101 O1_B:101 105.6(2) . . ? O4_B:101 S_B:101 O1_B:101 106.3(2) . . ? _refine_diff_density_max 0.197 _refine_diff_density_min -0.093 _refine_diff_density_rms 0.011 _shelx_res_file ; TITL IPD0032_12_1_mergable_a.res in P2(1)/n 7mer_1_12A_refine_5.res created by SHELXL-2018/3 at 13:55:09 on 19-Dec-2022 REM Old TITL IPD0032_12_1 REM SHELXT solution in P2(1)/n: R1 0.209, Rweak 0.011, Alpha 0.033 REM 0.777 for 603 systematic absences, Orientation as input REM Formula found by SHELXT: C87 N23 O21 CELL 0.72932 21.5700 15.3500 27.7800 90.000 101.300 90.000 ZERR 1.000 0.0040 0.0030 0.0060 0.030 0.030 0.030 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O S DISP $C 0.00368 0.00180 11.94056!source kissel DISP $H -0.00002 0.00000 0.66634!source kissel DISP $N 0.00711 0.00363 20.61353!source kissel DISP $O 0.01216 0.00659 34.24495!source kissel DISP $S 0.13190 0.13229 565.22706!source kissel UNIT 47 77 9 9 7 ACTA REM LIST 4 L.S. 20 BOND LIST 6 FMAP 2 PLAN 20 WPDB WGHT 0.175700 0.267500 SWAT 0.886575 0.0052 FVAR 2.59016 RESI A:1 TRP N 3 0.727932 0.826700 0.092355 11.00000 0.08935 0.05793 = 0.08121 0.00178 0.03486 0.00099 AFIX 43 H 2 0.708016 0.866888 0.104664 11.00000 -1.20000 AFIX 0 CA 1 0.795994 0.819714 0.107514 11.00000 0.09065 0.07001 = 0.12159 0.01966 0.05690 0.01606 AFIX 13 HA 2 0.813590 0.807143 0.078305 11.00000 -1.20000 AFIX 0 C 1 0.815876 0.746956 0.144309 11.00000 0.09482 0.09440 = 0.17515 0.06246 0.07272 0.03252 O 4 0.870780 0.726574 0.154744 11.00000 0.10613 0.21916 = 0.44403 0.24396 0.13912 0.08380 CB 1 0.824547 0.905029 0.129431 11.00000 0.06743 0.08717 = 0.07706 0.02009 0.02077 0.01089 AFIX 23 HB1 2 0.802663 0.922511 0.155226 11.00000 -1.20000 HB2 2 0.868411 0.894686 0.144539 11.00000 -1.20000 AFIX 0 CG 1 0.821997 0.978385 0.094225 11.00000 0.06967 0.06513 = 0.06500 0.00129 0.01728 -0.00323 CD1 1 0.870659 1.000573 0.071420 11.00000 0.07385 0.07042 = 0.07360 0.00131 0.02187 -0.00165 AFIX 43 HD1 2 0.909249 0.971731 0.075447 11.00000 -1.20000 AFIX 0 CD2 1 0.771964 1.040073 0.077406 11.00000 0.07588 0.05825 = 0.05723 -0.00196 0.01565 -0.00065 CE2 1 0.794629 1.097248 0.044670 11.00000 0.09479 0.06033 = 0.06291 -0.00356 0.02154 -0.00451 CE3 1 0.711740 1.054301 0.087021 11.00000 0.08381 0.07010 = 0.06502 0.00089 0.01836 0.00658 AFIX 43 HE3 2 0.695730 1.018094 0.108499 11.00000 -1.20000 AFIX 0 NE1 3 0.853972 1.071590 0.041803 11.00000 0.09390 0.06966 = 0.07366 0.00410 0.02996 -0.01117 AFIX 43 HE1 2 0.877527 1.096130 0.024106 11.00000 -1.20000 AFIX 0 CZ2 1 0.758492 1.166884 0.022157 11.00000 0.12446 0.06276 = 0.06759 0.00293 0.02202 0.00388 AFIX 43 HZ2 2 0.774161 1.204077 0.000960 11.00000 -1.20000 AFIX 0 CZ3 1 0.676080 1.123005 0.064192 11.00000 0.09408 0.08380 = 0.07951 0.00006 0.01800 0.02437 AFIX 43 HZ3 2 0.635701 1.132314 0.070257 11.00000 -1.20000 AFIX 0 CH2 1 0.699655 1.178894 0.032073 11.00000 0.12231 0.07422 = 0.07684 0.00737 0.01581 0.02494 AFIX 43 HH2 2 0.674790 1.224768 0.017346 11.00000 -1.20000 RESI A:2 MET AFIX 0 N 3 0.772928 0.709753 0.164628 11.00000 0.08211 0.06229 = 0.09149 0.01266 0.03485 0.01180 AFIX 43 H 2 0.733939 0.721536 0.152807 11.00000 -1.20000 AFIX 0 CA 1 0.786691 0.649385 0.206143 11.00000 0.07904 0.05944 = 0.09549 0.01407 0.02920 0.01138 AFIX 13 HA 2 0.826513 0.618860 0.205825 11.00000 -1.20000 AFIX 0 C 1 0.732101 0.583988 0.198906 11.00000 0.07678 0.05468 = 0.08070 0.01314 0.02715 0.01303 O 4 0.686622 0.595249 0.219722 11.00000 0.08236 0.05491 = 0.09271 0.00366 0.03386 0.00886 CB 1 0.791523 0.699249 0.254141 11.00000 0.09288 0.06025 = 0.09530 0.00552 0.02849 0.00502 AFIX 23 HB1 2 0.820055 0.748061 0.254034 11.00000 -1.20000 HB2 2 0.750210 0.722709 0.255712 11.00000 -1.20000 AFIX 0 CG 1 0.814655 0.645239 0.299807 11.00000 0.11630 0.07351 = 0.09360 0.00552 0.02505 0.00276 AFIX 23 HG1 2 0.785434 0.597335 0.300217 11.00000 -1.20000 HG2 2 0.813501 0.681149 0.328350 11.00000 -1.20000 AFIX 0 SD 5 0.892540 0.601542 0.305409 0.87523 0.09902 0.05426 = 0.10540 0.00465 0.00744 0.00262 CE 1 0.938271 0.697549 0.299887 11.00000 0.12534 0.07872 = 0.19514 0.00115 -0.01239 -0.01483 AFIX 133 HE1 2 0.949886 0.725115 0.331386 11.00000 -1.50000 HE2 2 0.913599 0.737180 0.277114 11.00000 -1.50000 HE3 2 0.975764 0.681652 0.288212 11.00000 -1.50000 RESI A:3 PRO AFIX 0 N 3 0.733922 0.516602 0.169040 11.00000 0.07706 0.06203 = 0.06896 0.00847 0.02155 0.01308 CA 1 0.681311 0.455645 0.156862 11.00000 0.08071 0.07255 = 0.06163 0.00237 0.00938 0.01516 AFIX 13 HA 2 0.647141 0.482634 0.133084 11.00000 -1.20000 AFIX 0 C 1 0.656424 0.428620 0.202357 11.00000 0.07259 0.05384 = 0.06489 -0.00508 0.00838 0.00698 O 4 0.692398 0.404929 0.240261 11.00000 0.06942 0.05802 = 0.06658 0.00502 0.00967 0.00576 CB 1 0.710011 0.380839 0.132262 11.00000 0.09531 0.07783 = 0.06240 -0.00536 0.00843 0.01034 AFIX 23 HB1 2 0.732371 0.340300 0.156343 11.00000 -1.20000 HB2 2 0.677874 0.349603 0.109412 11.00000 -1.20000 AFIX 0 CG 1 0.755163 0.428435 0.105713 11.00000 0.10031 0.09310 = 0.06413 0.00829 0.02007 0.02030 AFIX 23 HG1 2 0.732522 0.454449 0.075521 11.00000 -1.20000 HG2 2 0.786970 0.388996 0.097990 11.00000 -1.20000 AFIX 0 CD 1 0.785154 0.498019 0.141566 11.00000 0.08903 0.07911 = 0.06899 0.01017 0.02826 0.01664 AFIX 23 HD1 2 0.822861 0.476436 0.163200 11.00000 -1.20000 HD2 2 0.795812 0.549415 0.124564 11.00000 -1.20000 RESI A:4 GLY AFIX 0 N 3 0.593890 0.431016 0.198236 11.00000 0.07212 0.06029 = 0.06192 -0.00135 0.00346 0.00643 AFIX 43 H 2 0.571237 0.442991 0.169948 11.00000 -1.20000 AFIX 0 CA 1 0.561687 0.414715 0.238414 11.00000 0.06778 0.05883 = 0.06971 0.00127 0.00784 0.00079 AFIX 23 HA1 2 0.588630 0.379086 0.262781 11.00000 -1.20000 HA2 2 0.523424 0.381882 0.226163 11.00000 -1.20000 AFIX 0 C 1 0.544389 0.497026 0.262907 11.00000 0.06445 0.06235 = 0.06291 0.00329 0.00947 0.00223 O 4 0.501598 0.494693 0.286772 11.00000 0.08404 0.06895 = 0.07999 -0.00711 0.02837 -0.00909 RESI A:5 ARG N 3 0.577054 0.567390 0.257686 11.00000 0.06907 0.05519 = 0.07247 -0.00020 0.02165 0.00261 AFIX 43 H 2 0.604032 0.564808 0.238674 11.00000 -1.20000 AFIX 0 CA 1 0.570121 0.649724 0.282352 11.00000 0.06984 0.05727 = 0.06808 -0.00105 0.02165 0.00066 AFIX 13 HA 2 0.534956 0.642815 0.299651 11.00000 -1.20000 AFIX 0 C 1 0.553354 0.725365 0.246282 11.00000 0.06213 0.05670 = 0.06440 -0.00111 0.01319 -0.00139 O 4 0.515770 0.781153 0.254522 11.00000 0.07062 0.06493 = 0.07523 0.00411 0.02345 0.01165 CB 1 0.629811 0.667044 0.321247 11.00000 0.07070 0.06573 = 0.06466 0.00539 0.01456 0.00787 AFIX 23 HB1 2 0.635004 0.619473 0.344679 11.00000 -1.20000 HB2 2 0.665926 0.666061 0.305231 11.00000 -1.20000 AFIX 0 CG 1 0.631211 0.752024 0.349406 11.00000 0.06203 0.06658 = 0.06809 0.00439 0.01160 0.00010 AFIX 23 HG1 2 0.631367 0.800344 0.326929 11.00000 -1.20000 HG2 2 0.669953 0.754848 0.373919 11.00000 -1.20000 AFIX 0 CD 1 0.574865 0.761421 0.374661 11.00000 0.06889 0.06316 = 0.06109 0.00052 0.01512 -0.00340 AFIX 23 HD1 2 0.536296 0.760842 0.349906 11.00000 -1.20000 HD2 2 0.573731 0.711572 0.395930 11.00000 -1.20000 AFIX 0 NE 3 0.576420 0.841110 0.403786 11.00000 0.07072 0.06314 = 0.05699 -0.00004 0.00883 -0.00089 AFIX 43 HE 2 0.588262 0.837036 0.435118 11.00000 -1.20000 AFIX 0 CZ 1 0.560782 0.918820 0.384968 11.00000 0.05722 0.06751 = 0.06636 0.00035 0.01221 -0.00348 NH1 3 0.545897 0.931647 0.336826 11.00000 0.06971 0.06897 = 0.06790 0.00650 0.01576 0.00371 AFIX 93 1HH1 2 0.546290 0.888679 0.317021 11.00000 -1.20000 2HH1 2 0.535860 0.982924 0.325441 11.00000 -1.20000 AFIX 0 NH2 3 0.561395 0.986620 0.415500 11.00000 0.08520 0.06187 = 0.06888 0.00131 0.01087 -0.00081 AFIX 93 1HH2 2 0.571847 0.978985 0.446708 11.00000 -1.20000 2HH2 2 0.551337 1.037736 0.403872 11.00000 -1.20000 RESI A:6 ASP AFIX 0 N 3 0.581950 0.728476 0.207687 11.00000 0.05962 0.05600 = 0.06336 -0.00125 0.01310 0.00299 AFIX 43 H 2 0.609213 0.688832 0.204936 11.00000 -1.20000 AFIX 0 CA 1 0.569089 0.795746 0.170180 11.00000 0.06049 0.05961 = 0.06440 0.00219 0.00946 -0.00113 AFIX 13 HA 2 0.523396 0.796981 0.157429 11.00000 -1.20000 AFIX 0 C 1 0.601556 0.766825 0.128628 11.00000 0.07472 0.06461 = 0.05972 -0.00271 0.01220 -0.01417 O 4 0.633559 0.701153 0.133261 11.00000 0.09616 0.06263 = 0.07335 -0.00586 0.02831 -0.00467 CB 1 0.589171 0.885931 0.191374 11.00000 0.06622 0.05732 = 0.07120 0.00147 0.01627 0.00324 AFIX 23 HB1 2 0.572368 0.930142 0.167400 11.00000 -1.20000 HB2 2 0.571294 0.895598 0.220363 11.00000 -1.20000 AFIX 0 CG 1 0.659454 0.895101 0.204712 11.00000 0.07299 0.05590 = 0.06291 -0.00745 0.01588 -0.00533 OD1 4 0.691155 0.906156 0.174143 11.00000 0.08020 0.13931 = 0.06646 -0.01426 0.02126 -0.02516 OD2 4 0.684407 0.891756 0.251084 11.00000 0.07849 0.08717 = 0.06320 -0.00129 0.01796 -0.00374 RESI A:7 PRO N 3 0.595964 0.816419 0.087862 11.00000 0.08437 0.08113 = 0.06242 0.00125 0.01003 -0.01627 CA 1 0.624539 0.781968 0.047484 11.00000 0.12191 0.09713 = 0.06278 -0.00999 0.02189 -0.02873 AFIX 13 HA 2 0.605395 0.725413 0.037125 11.00000 -1.20000 AFIX 0 C 1 0.695964 0.771803 0.059696 11.00000 0.12889 0.08941 = 0.07885 -0.00804 0.04553 -0.00657 O 4 0.722967 0.714714 0.039377 11.00000 0.16468 0.11173 = 0.09625 -0.02527 0.04967 0.01396 CB 1 0.604344 0.847462 0.006626 11.00000 0.12395 0.12334 = 0.07160 0.00845 0.01854 -0.02571 AFIX 23 HB1 2 0.635176 0.893890 0.008157 11.00000 -1.20000 HB2 2 0.598545 0.819722 -0.025317 11.00000 -1.20000 AFIX 0 CG 1 0.543372 0.881048 0.016498 11.00000 0.12383 0.12476 = 0.08025 0.02651 -0.00356 -0.01900 AFIX 23 HG1 2 0.509251 0.840321 0.005157 11.00000 -1.20000 HG2 2 0.532831 0.936832 0.000587 11.00000 -1.20000 AFIX 0 CD 1 0.555617 0.890322 0.072383 11.00000 0.09042 0.08759 = 0.08128 0.01842 0.00478 -0.01492 AFIX 23 HD1 2 0.576843 0.944732 0.082970 11.00000 -1.20000 HD2 2 0.516643 0.886858 0.084755 11.00000 -1.20000 RESI B:8 DTR AFIX 0 N 3 0.165611 0.099656 0.412675 11.00000 0.05946 0.06309 = 0.05834 0.00599 0.01519 -0.00189 AFIX 43 H 2 0.179710 0.087605 0.386557 11.00000 -1.20000 AFIX 0 CA 1 0.102600 0.135590 0.408512 11.00000 0.05906 0.06604 = 0.06329 0.00658 0.01400 -0.00374 AFIX 13 HA 2 0.086043 0.113469 0.436590 11.00000 -1.20000 AFIX 0 C 1 0.099968 0.233871 0.410989 11.00000 0.06093 0.06871 = 0.06077 0.00811 0.01068 -0.00195 O 4 0.055149 0.269489 0.424038 11.00000 0.06304 0.07334 = 0.09648 0.00998 0.02620 0.00396 CB 1 0.059329 0.098760 0.361782 11.00000 0.05985 0.08028 = 0.06193 0.00715 0.01070 -0.00338 AFIX 23 HB1 2 0.018671 0.127939 0.356559 11.00000 -1.20000 HB2 2 0.078301 0.109753 0.333465 11.00000 -1.20000 AFIX 0 CG 1 0.050140 0.003146 0.367013 11.00000 0.06760 0.07556 = 0.06078 0.00164 0.00401 -0.00732 CD1 1 0.079325 -0.063652 0.347765 11.00000 0.08271 0.08122 = 0.07877 -0.00244 -0.00084 -0.00255 AFIX 43 HD1 2 0.106957 -0.057226 0.326172 11.00000 -1.20000 AFIX 0 CD2 1 0.013067 -0.036984 0.399114 11.00000 0.07953 0.09760 = 0.06435 0.01108 -0.00326 -0.02875 CE2 1 0.022025 -0.127399 0.396753 11.00000 0.10886 0.08923 = 0.08788 0.02464 -0.02345 -0.02954 CE3 1 -0.026785 -0.004613 0.428129 11.00000 0.07536 0.14145 = 0.06571 0.00704 0.00945 -0.03529 AFIX 43 HE3 2 -0.033259 0.055020 0.430414 11.00000 -1.20000 AFIX 0 NE1 3 0.061695 -0.141719 0.365121 11.00000 0.11422 0.07653 = 0.10168 0.00392 -0.01394 -0.01150 AFIX 43 HE1 2 0.073918 -0.192118 0.357170 11.00000 -1.20000 AFIX 0 CZ2 1 -0.006974 -0.186248 0.422004 11.00000 0.13192 0.13500 = 0.10033 0.04851 -0.02052 -0.05865 AFIX 43 HZ2 2 -0.000393 -0.245872 0.419810 11.00000 -1.20000 AFIX 0 CZ3 1 -0.057364 -0.064241 0.454164 11.00000 0.09672 0.19318 = 0.07368 0.02134 0.00153 -0.05354 AFIX 43 HZ3 2 -0.084914 -0.044159 0.473585 11.00000 -1.20000 AFIX 0 CH2 1 -0.046471 -0.152684 0.450886 11.00000 0.14803 0.18011 = 0.10536 0.06751 -0.03173 -0.09307 AFIX 43 HH2 2 -0.066532 -0.190931 0.468829 11.00000 -1.20000 RESI B:9 DME AFIX 0 N 3 0.147162 0.279153 0.398027 11.00000 0.06224 0.06329 = 0.07001 0.00445 0.01746 -0.00334 AFIX 43 H 2 0.176761 0.251158 0.387998 11.00000 -1.20000 AFIX 0 CA 1 0.150402 0.373214 0.400204 11.00000 0.06459 0.06162 = 0.08614 0.00937 0.02098 0.00118 AFIX 13 HA 2 0.138002 0.396680 0.429737 11.00000 -1.20000 AFIX 0 C 1 0.217272 0.399827 0.395992 11.00000 0.06236 0.06262 = 0.06135 0.00749 0.01246 -0.00205 O 4 0.248100 0.351112 0.374834 11.00000 0.06607 0.06455 = 0.07086 -0.00028 0.02027 -0.00376 CB 1 0.104495 0.414772 0.346163 11.00000 0.03819 0.10754 = 0.55090 0.10260 -0.02546 -0.01034 AFIX 23 HB1 2 0.124344 0.395729 0.319517 11.00000 -1.20000 HB2 2 0.063944 0.385423 0.341710 11.00000 -1.20000 AFIX 0 CG 1 0.093383 0.490954 0.339712 10.39368 0.07073 0.05444 = 0.04885 0.00401 0.01422 0.00381 AFIX 23 HG1 2 0.132595 0.523715 0.345314 10.54682 -1.20000 HG2 2 0.068022 0.511392 0.362664 10.61348 -1.20000 AFIX 0 SD 5 0.051921 0.507581 0.278588 10.86731 0.07849 0.11442 = 0.07284 0.02218 0.01157 -0.01417 CE 1 0.106021 0.506818 0.239540 10.71484 0.08749 0.08214 = 0.08922 0.00930 0.02833 0.00935 AFIX 133 HE1 2 0.148029 0.513472 0.258487 11.00000 -1.50000 HE2 2 0.096867 0.554004 0.216564 11.00000 -1.50000 HE3 2 0.102981 0.452558 0.222050 11.00000 -1.50000 RESI B:10 DPR AFIX 0 N 3 0.238051 0.478486 0.411748 11.00000 0.07464 0.06383 = 0.06567 0.00121 0.01621 -0.00461 CA 1 0.297024 0.512938 0.399513 11.00000 0.08070 0.07854 = 0.06964 -0.00166 0.01354 -0.02306 AFIX 13 HA 2 0.333339 0.476106 0.413147 11.00000 -1.20000 AFIX 0 C 1 0.287568 0.518980 0.343016 11.00000 0.08704 0.08147 = 0.07487 0.00337 0.01953 -0.02906 O 4 0.243611 0.561027 0.319114 11.00000 0.10127 0.10639 = 0.07660 0.02037 0.01495 -0.00725 CB 1 0.302417 0.602949 0.423875 11.00000 0.12718 0.07908 = 0.08415 -0.00537 0.01530 -0.03173 AFIX 23 HB1 2 0.346322 0.617402 0.436710 11.00000 -1.20000 HB2 2 0.284286 0.647399 0.400492 11.00000 -1.20000 AFIX 0 CG 1 0.266560 0.596375 0.464327 11.00000 0.12367 0.07316 = 0.07709 -0.00727 0.01412 -0.00745 AFIX 23 HG1 2 0.252155 0.653278 0.472638 11.00000 -1.20000 HG2 2 0.292436 0.570837 0.493402 11.00000 -1.20000 AFIX 0 CD 1 0.211060 0.537851 0.443787 11.00000 0.10155 0.06868 = 0.06541 -0.00636 0.01701 0.00259 AFIX 23 HD1 2 0.196587 0.506210 0.469730 11.00000 -1.20000 HD2 2 0.176129 0.571060 0.425240 11.00000 -1.20000 RESI B:11 GLY AFIX 0 N 3 0.329550 0.474674 0.323480 11.00000 0.09619 0.08111 = 0.07216 -0.00164 0.02294 -0.02922 AFIX 43 H 2 0.360959 0.450896 0.342881 11.00000 -1.20000 AFIX 0 CA 1 0.324788 0.464610 0.270912 11.00000 0.11515 0.07804 = 0.07852 -0.00204 0.03401 -0.03055 AFIX 23 HA1 2 0.365134 0.479471 0.262625 11.00000 -1.20000 HA2 2 0.293536 0.505301 0.254013 11.00000 -1.20000 AFIX 0 C 1 0.306469 0.372697 0.252550 11.00000 0.07479 0.07165 = 0.06570 0.00632 0.01548 -0.01104 O 4 0.319359 0.348854 0.213402 11.00000 0.08479 0.08272 = 0.06473 0.00424 0.02135 -0.01549 RESI B:12 DAR N 3 0.274722 0.324899 0.279480 11.00000 0.06609 0.06205 = 0.05816 0.00324 0.01383 -0.00642 AFIX 43 H 2 0.267477 0.347419 0.306182 11.00000 -1.20000 AFIX 0 CA 1 0.251141 0.236401 0.266892 11.00000 0.06060 0.05770 = 0.05678 0.00462 0.01184 -0.00085 AFIX 13 HA 2 0.276712 0.209391 0.245432 11.00000 -1.20000 AFIX 0 C 1 0.258698 0.183913 0.314557 11.00000 0.06284 0.05440 = 0.05699 0.00217 0.01229 0.00089 O 4 0.213183 0.151759 0.328465 11.00000 0.06418 0.08583 = 0.06467 0.01705 0.00980 -0.00747 CB 1 0.181699 0.236769 0.240636 11.00000 0.05894 0.05910 = 0.05764 0.00411 0.01008 -0.00122 AFIX 23 HB1 2 0.167707 0.177076 0.234293 11.00000 -1.20000 HB2 2 0.156398 0.262505 0.262201 11.00000 -1.20000 AFIX 0 CG 1 0.170007 0.286716 0.192299 11.00000 0.06040 0.06328 = 0.05822 0.00415 0.01175 0.00008 AFIX 23 HG1 2 0.189089 0.344036 0.197439 11.00000 -1.20000 HG2 2 0.189614 0.256090 0.168637 11.00000 -1.20000 AFIX 0 CD 1 0.099408 0.295966 0.172214 11.00000 0.06775 0.08248 = 0.06489 0.01438 0.00756 -0.00531 AFIX 23 HD1 2 0.080857 0.238645 0.165328 11.00000 -1.20000 HD2 2 0.079481 0.323348 0.196752 11.00000 -1.20000 AFIX 0 NE 3 0.087385 0.348100 0.127460 11.00000 0.06765 0.06937 = 0.06363 0.00841 0.00522 -0.00427 AFIX 43 HE 2 0.090110 0.403769 0.130683 11.00000 -1.20000 AFIX 0 CZ 1 0.072587 0.316631 0.082186 11.00000 0.05832 0.06349 = 0.06830 0.00778 0.01190 0.00511 NH1 3 0.073224 0.369448 0.044182 11.00000 0.08362 0.06340 = 0.06013 0.00342 0.00687 -0.00324 AFIX 93 1HH1 2 0.064564 0.349279 0.014745 11.00000 -1.20000 2HH1 2 0.082296 0.423684 0.049106 11.00000 -1.20000 AFIX 0 NH2 3 0.058652 0.233796 0.074253 11.00000 0.08392 0.06229 = 0.07100 0.00685 0.01703 0.00295 AFIX 93 1HH2 2 0.050038 0.214058 0.044722 11.00000 -1.20000 2HH2 2 0.058155 0.199368 0.098597 11.00000 -1.20000 RESI B:13 DAS AFIX 0 N 3 0.317219 0.177065 0.340233 11.00000 0.06065 0.05882 = 0.05889 0.00660 0.01219 -0.00121 AFIX 43 H 2 0.348236 0.196792 0.328165 11.00000 -1.20000 AFIX 0 CA 1 0.329595 0.136676 0.388471 11.00000 0.06202 0.05728 = 0.05438 0.00314 0.00878 0.00154 AFIX 13 HA 2 0.304351 0.165475 0.409566 11.00000 -1.20000 AFIX 0 C 1 0.311085 0.040565 0.382534 11.00000 0.06074 0.05941 = 0.05256 0.00340 0.00731 0.00241 O 4 0.329724 -0.002282 0.350403 11.00000 0.07507 0.06172 = 0.05960 -0.00313 0.01612 0.00250 CB 1 0.400201 0.146714 0.410847 11.00000 0.06441 0.06543 = 0.06144 0.00000 0.00945 -0.00217 AFIX 23 HB1 2 0.424714 0.108323 0.394061 11.00000 -1.20000 HB2 2 0.413366 0.206145 0.406497 11.00000 -1.20000 AFIX 0 CG 1 0.412612 0.124602 0.465128 11.00000 0.06419 0.05944 = 0.06067 -0.00235 0.00292 -0.00038 OD1 4 0.415470 0.187796 0.495053 11.00000 0.09310 0.06152 = 0.06004 -0.00047 0.01090 0.00128 OD2 4 0.416933 0.046995 0.478074 11.00000 0.08327 0.05876 = 0.06489 -0.00150 0.00407 -0.00062 RESI B:14 DPR N 3 0.274972 0.004222 0.411253 11.00000 0.06497 0.05544 = 0.05509 0.00077 0.01071 0.00031 CA 1 0.263814 0.036345 0.458817 11.00000 0.07015 0.06084 = 0.05198 0.00269 0.01024 0.00149 AFIX 13 HA 2 0.299497 0.072091 0.475026 11.00000 -1.20000 AFIX 0 C 1 0.201818 0.085158 0.456531 11.00000 0.06745 0.05905 = 0.05577 -0.00001 0.01352 -0.00230 O 4 0.186158 0.108064 0.494979 11.00000 0.07707 0.09428 = 0.06242 -0.00432 0.01265 0.01259 CB 1 0.261640 -0.050020 0.486875 11.00000 0.10356 0.06697 = 0.05852 0.00898 0.02007 0.00957 AFIX 23 HB1 2 0.303869 -0.070998 0.500441 11.00000 -1.20000 HB2 2 0.238322 -0.043422 0.513172 11.00000 -1.20000 AFIX 0 CG 1 0.227511 -0.110849 0.447118 11.00000 0.10095 0.05781 = 0.07358 0.00661 0.02660 -0.00422 AFIX 23 HG1 2 0.234505 -0.171379 0.456679 11.00000 -1.20000 HG2 2 0.182427 -0.099305 0.439840 11.00000 -1.20000 AFIX 0 CD 1 0.257500 -0.089097 0.403816 11.00000 0.07549 0.05655 = 0.06319 0.00087 0.01422 -0.00047 AFIX 23 HD1 2 0.294591 -0.124802 0.403766 11.00000 -1.20000 HD2 2 0.227797 -0.097620 0.373114 11.00000 -1.20000 RESI B:101 SO4 AFIX 0 S 5 0.474135 0.388402 0.454209 11.00000 0.09365 0.06718 = 0.07693 0.00734 0.02388 0.00034 O1 4 0.532774 0.390613 0.498746 11.00000 0.12142 0.07417 = 0.09574 0.00398 0.00485 0.00219 O2 4 0.493537 0.333680 0.416131 11.00000 0.11558 0.08623 = 0.08064 -0.00078 0.02981 -0.00229 O3 4 0.457975 0.481236 0.442234 11.00000 0.12030 0.06588 = 0.09300 0.00082 0.02585 -0.01062 O4 4 0.417953 0.346873 0.474570 11.00000 0.09806 0.06195 = 0.08956 -0.00544 0.03914 -0.00253 RESI C:16 HOH O 4 0.461865 0.588096 0.365458 11.00000 0.10087 0.06333 = 0.09016 -0.00676 0.03316 -0.00713 RESI C:17 HOH O 4 0.972081 0.615059 0.172069 11.00000 0.09053 0.07896 = 0.10054 -0.00529 0.00615 -0.00475 RESI C:18 HOH O 4 0.564427 0.189174 0.443052 11.00000 0.11582 0.08831 = 0.09171 0.00918 0.02865 0.00961 RESI C:19 HOH O 4 0.419513 0.209285 0.284456 11.00000 0.10082 0.09017 = 0.08918 0.00246 0.01685 -0.00054 RESI C:20 HOH O 4 0.437736 0.367100 0.324094 10.58269 0.07849 0.05267 = 0.05546 -0.00133 0.01648 -0.00777 RESI C:21 HOH O 4 0.360057 0.206005 0.177037 10.67451 0.17844 0.08887 = 0.08716 0.00007 0.03747 0.02113 RESI C:22 HOH O 4 1.054841 0.816074 0.173548 11.00000 0.31321 0.97213 = 0.43555 -0.12243 -0.01149 -0.15822 RESI C:23 HOH O 4 0.182973 0.711693 0.344363 11.00000 0.56478 1.46208 = 0.66556 -0.40000 -0.01648 0.33721 HKLF 4 REM IPD0032_12_1_mergable_a.res in P2(1)/n REM wR2 = 0.2663, GooF = S = 0.954, Restrained GooF = 0.954 for all data REM R1 = 0.0919 for 12711 Fo > 4sig(Fo) and 0.0985 for all 14697 data REM 1183 parameters refined using 0 restraints END WGHT 0.1601 0.2015 REM Highest difference peak 0.197, deepest hole -0.093, 1-sigma level 0.011 Q1 1 0.0582 0.4614 0.2591 11.00000 0.05 0.20 Q2 1 0.1055 0.4236 0.3104 11.00000 0.05 0.20 Q3 1 0.1004 0.4365 0.3699 11.00000 0.05 0.18 Q4 1 0.1975 0.7056 0.3530 11.00000 0.05 0.16 Q5 1 0.4410 0.3708 0.3920 11.00000 0.05 0.14 Q6 1 0.1098 0.3831 0.3460 11.00000 0.05 0.14 Q7 1 0.5237 0.3273 0.4639 11.00000 0.05 0.12 Q8 1 0.0778 -0.3252 0.3699 11.00000 0.05 0.11 Q9 1 0.6863 0.7687 0.0099 11.00000 0.05 0.10 Q10 1 0.8797 0.7522 0.1768 11.00000 0.05 0.10 Q11 1 0.6157 0.7883 -0.0878 11.00000 0.05 0.09 Q12 1 0.8888 0.6581 0.3319 11.00000 0.05 0.09 Q13 1 1.0631 0.7576 0.1791 11.00000 0.05 0.09 Q14 1 0.6960 0.8458 0.1827 11.00000 0.05 0.07 Q15 1 0.1138 0.5658 0.2556 11.00000 0.05 0.07 Q16 1 0.8607 0.7028 0.1358 11.00000 0.05 0.07 Q17 1 0.9578 0.6173 0.2048 11.00000 0.05 0.07 Q18 1 0.4737 0.5631 0.3424 11.00000 0.05 0.07 Q19 1 0.4693 0.5523 0.3907 11.00000 0.05 0.06 Q20 1 0.9923 0.8276 0.1747 11.00000 0.05 0.06 ; _shelx_res_checksum 9233 _shelx_hkl_file ; -24 0 3 -0.37 3.53 -1 -24 0 3 -0.28 10.16 -1 -24 0 4 -0.77 7.89 -1 -24 0 4 3.47 3.79 -1 -24 0 4 3.27 10.17 -1 -24 0 4 3.07 1.94 -1 -24 0 5 1.02 7.56 -1 -24 0 5 -0.30 3.36 -1 -24 0 5 1.88 8.91 -1 -24 0 5 0.13 1.42 -1 -24 0 6 0.16 8.35 -1 -24 0 6 5.84 3.91 -1 -24 0 6 5.94 8.89 -1 -24 0 6 3.96 1.96 -1 -24 0 7 -0.36 9.25 -1 -24 0 7 -0.12 3.51 -1 -24 0 7 1.08 7.97 -1 -24 0 7 -0.78 1.44 -1 -24 0 8 0.03 9.92 -1 -24 0 8 1.04 3.80 -1 -24 0 8 8.04 7.62 -1 -24 0 8 3.00 1.99 -1 -24 0 9 -2.36 9.13 -1 -24 0 9 -0.16 3.45 -1 -24 0 9 -0.68 7.34 -1 -24 0 9 0.09 1.64 -1 -24 0 10 -0.39 9.11 -1 -24 0 10 3.74 4.14 -1 -24 0 10 0.62 7.26 -1 -24 0 10 2.15 1.87 -1 -24 0 11 0.89 9.72 -1 -24 0 11 -0.65 3.66 -1 -24 0 11 -0.54 5.88 -1 -24 0 11 -0.18 1.61 -1 -24 0 12 12.89 11.33 -1 -24 0 12 15.74 6.02 -1 -24 0 12 20.69 6.86 -1 -24 0 12 23.67 4.00 -1 -24 0 13 -1.54 4.21 -1 -24 0 13 0.04 4.82 -1 -24 0 13 -0.31 2.17 -1 -24 0 14 8.82 5.52 -1 -24 1 2 18.36 14.47 -1 -24 1 2 26.25 5.42 -1 -24 1 3 -2.15 10.87 -1 -24 1 3 1.49 1.59 -1 -24 1 3 1.43 6.99 -1 -24 1 3 0.70 3.54 -1 -24 1 4 9.44 4.61 -1 -24 1 4 8.25 10.27 -1 -24 1 4 11.03 2.59 -1 -24 1 4 7.40 7.78 -1 -24 1 4 10.54 4.55 -1 -24 1 5 1.41 3.53 -1 -24 1 5 1.28 9.65 -1 -24 1 5 0.88 9.50 -1 -24 1 5 1.37 1.61 -1 -24 1 5 1.56 7.24 -1 -24 1 5 0.19 3.62 -1 -24 1 6 38.31 7.25 -1 -24 1 6 55.46 13.57 -1 -24 1 6 59.49 15.86 -1 -24 1 6 52.25 5.92 -1 -24 1 6 46.48 12.38 -1 -24 1 6 38.20 7.03 -1 -24 1 7 9.57 4.67 -1 -24 1 7 12.03 8.52 -1 -24 1 7 10.49 3.00 -1 -24 1 7 7.67 9.59 -1 -24 1 7 10.58 2.49 -1 -24 1 7 10.24 9.39 -1 -24 1 7 8.52 4.52 -1 -24 1 8 12.64 4.90 -1 -24 1 8 29.39 10.06 -1 -24 1 8 22.86 4.09 -1 -24 1 8 27.67 10.95 -1 -24 1 8 23.80 3.73 -1 -24 1 8 22.43 11.54 -1 -24 1 8 15.92 5.50 -1 -24 1 9 3.38 3.87 -1 -24 1 9 12.76 8.27 -1 -24 1 9 2.78 2.45 -1 -24 1 9 18.67 9.42 -1 -24 1 9 8.52 2.53 -1 -24 1 9 8.15 9.41 -1 -24 1 9 4.06 4.07 -1 -24 1 10 16.94 5.75 -1 -24 1 10 28.24 8.84 -1 -24 1 10 33.13 10.86 -1 -24 1 10 26.24 4.26 -1 -24 1 10 21.75 10.45 -1 -24 1 10 14.48 5.29 -1 -24 1 11 -0.56 4.08 -1 -24 1 11 12.38 7.65 -1 -24 1 11 4.14 2.24 -1 -24 1 11 8.63 8.71 -1 -24 1 11 2.23 3.98 -1 -24 1 12 0.80 4.26 -1 -24 1 12 0.65 1.86 -1 -24 1 12 4.57 8.80 -1 -24 1 12 1.23 4.34 -1 -24 1 13 31.73 7.17 -1 -24 1 13 28.85 4.55 -1 -24 1 13 30.79 11.47 -1 -24 1 13 16.52 6.26 -1 -24 1 14 1.62 3.70 -1 -24 1 14 1.58 2.15 -1 -24 1 14 0.95 7.22 -1 -24 1 14 0.98 4.21 -1 -24 1 15 0.88 3.70 -1 -24 1 15 -0.32 2.00 -1 -24 1 15 2.50 4.04 -1 -24 1 16 0.50 4.52 -1 -24 2 2 10.94 13.30 -1 -24 2 2 6.52 3.61 -1 -24 2 3 10.10 12.64 -1 -24 2 3 7.63 2.14 -1 -24 2 3 4.20 6.18 -1 -24 2 3 11.94 4.51 -1 -24 2 4 6.40 11.71 -1 -24 2 4 6.99 2.17 -1 -24 2 4 5.31 7.14 -1 -24 2 4 5.73 4.45 -1 -24 2 5 39.98 14.38 -1 -24 2 5 43.41 5.39 -1 -24 2 5 28.30 9.98 -1 -24 2 5 31.88 6.75 -1 -24 2 6 -2.09 9.92 -1 -24 2 6 0.69 1.59 -1 -24 2 6 1.07 6.71 -1 -24 2 6 -0.19 3.50 -1 -24 2 7 2.93 10.09 -1 -24 2 7 -0.04 1.55 -1 -24 2 7 1.12 6.68 -1 -24 2 7 -1.54 3.39 -1 -24 2 8 4.25 8.48 -1 -24 2 8 8.71 2.53 -1 -24 2 8 8.50 7.26 -1 -24 2 8 3.83 4.29 -1 -24 2 9 8.92 7.90 -1 -24 2 9 11.01 2.79 -1 -24 2 9 5.48 8.00 -1 -24 2 9 5.80 4.54 -1 -24 2 10 112.51 16.72 -1 -24 2 10 96.97 9.91 -1 -24 2 10 70.37 14.90 -1 -24 2 10 94.88 11.61 -1 -24 2 11 0.64 6.55 -1 -24 2 11 -0.18 1.69 -1 -24 2 11 0.50 7.60 -1 -24 2 11 0.15 3.53 -1 -24 2 12 17.00 6.51 -1 -24 2 12 26.19 4.21 -1 -24 2 12 17.74 9.68 -1 -24 2 12 21.50 6.20 -1 -24 2 13 8.99 8.84 -1 -24 2 13 4.03 4.99 -1 -24 2 14 7.59 5.32 -1 -24 2 14 6.96 2.68 -1 -24 2 14 3.33 7.67 -1 -24 2 14 3.30 4.40 -1 -24 2 15 -0.54 4.38 -1 -24 2 15 2.04 2.09 -1 -24 2 15 -1.19 6.91 -1 -24 2 15 2.44 4.08 -1 -24 3 1 0.59 2.93 -1 -24 3 2 -1.73 13.32 -1 -24 3 2 0.38 1.49 -1 -24 3 2 0.76 3.18 -1 -24 3 3 -1.93 13.16 -1 -24 3 3 2.43 1.76 -1 -24 3 3 0.73 5.23 -1 -24 3 3 2.93 3.63 -1 -24 3 4 4.74 10.77 -1 -24 3 4 13.25 2.90 -1 -24 3 4 5.83 5.56 -1 -24 3 4 16.12 4.91 -1 -24 3 5 -1.16 8.40 -1 -24 3 5 6.59 2.26 -1 -24 3 5 5.26 6.04 -1 -24 3 5 8.15 4.24 -1 -24 3 6 -1.75 8.61 -1 -24 3 6 0.14 1.51 -1 -24 3 6 -0.80 5.73 -1 -24 3 6 0.37 3.74 -1 -24 3 7 13.14 9.80 -1 -24 3 7 9.37 2.56 -1 -24 3 7 6.22 6.80 -1 -24 3 7 8.55 4.55 -1 -24 3 8 1.69 7.72 -1 -24 3 8 4.89 2.10 -1 -24 3 8 3.36 6.35 -1 -24 3 8 5.15 4.41 -1 -24 3 9 41.39 11.44 -1 -24 3 9 50.26 5.92 -1 -24 3 9 35.39 10.89 -1 -24 3 9 24.89 6.86 -1 -24 3 10 5.50 8.93 -1 -24 3 10 14.57 3.22 -1 -24 3 10 8.35 7.45 -1 -24 3 10 9.39 4.62 -1 -24 3 11 1.70 7.19 -1 -24 3 11 0.98 1.78 -1 -24 3 11 0.81 7.69 -1 -24 3 11 -1.12 3.26 -1 -24 3 12 4.29 5.44 -1 -24 3 12 1.34 1.82 -1 -24 3 12 -0.65 8.03 -1 -24 3 12 0.09 3.77 -1 -24 3 13 2.46 4.38 -1 -24 3 13 2.37 2.10 -1 -24 3 13 4.59 8.54 -1 -24 3 13 2.26 3.82 -1 -24 3 14 9.88 5.28 -1 -24 3 14 5.03 2.49 -1 -24 3 14 5.90 8.88 -1 -24 3 14 1.79 3.98 -1 -24 3 15 47.63 8.75 -1 -24 3 15 50.51 6.37 -1 -24 3 15 34.09 11.08 -1 -24 3 15 32.62 7.19 -1 -24 4 2 76.08 19.69 -1 -24 4 2 94.35 9.70 -1 -24 4 2 60.13 7.89 -1 -24 4 3 51.11 16.36 -1 -24 4 3 55.88 6.50 -1 -24 4 3 37.00 8.35 -1 -24 4 3 29.96 5.75 -1 -24 4 4 16.01 12.26 -1 -24 4 4 10.34 2.58 -1 -24 4 4 8.88 5.22 -1 -24 4 4 4.36 3.74 -1 -24 4 5 11.98 10.34 -1 -24 4 5 9.74 2.55 -1 -24 4 5 7.78 5.44 -1 -24 4 5 1.85 3.98 -1 -24 4 6 1.06 5.35 -1 -24 4 6 -0.96 4.09 -1 -24 4 7 2.47 9.61 -1 -24 4 7 0.50 1.65 -1 -24 4 7 -0.63 5.36 -1 -24 4 7 0.82 3.59 -1 -24 4 8 0.84 9.12 -1 -24 4 8 1.85 1.78 -1 -24 4 8 -0.52 5.98 -1 -24 4 8 4.51 4.13 -1 -24 4 9 0.08 7.33 -1 -24 4 9 -0.15 1.47 -1 -24 4 9 1.17 6.02 -1 -24 4 9 -0.45 3.46 -1 -24 4 10 0.57 6.83 -1 -24 4 10 0.95 1.68 -1 -24 4 10 -0.42 6.15 -1 -24 4 10 1.48 3.53 -1 -24 4 11 40.63 11.48 -1 -24 4 11 27.89 4.30 -1 -24 4 11 21.00 8.89 -1 -24 4 11 11.96 4.90 -1 -24 4 12 -0.58 6.73 -1 -24 4 12 2.05 2.00 -1 -24 4 12 1.65 7.27 -1 -24 4 12 -0.90 3.58 -1 -24 4 13 12.27 6.07 -1 -24 4 13 13.51 3.21 -1 -24 4 13 6.82 8.62 -1 -24 4 13 8.67 4.66 -1 -24 5 2 0.61 2.99 -1 -24 5 3 21.20 16.92 -1 -24 5 3 20.41 3.66 -1 -24 5 3 13.07 5.23 -1 -24 5 3 6.90 3.39 -1 -24 5 4 -1.81 13.31 -1 -24 5 4 0.23 1.56 -1 -24 5 4 0.37 4.06 -1 -24 5 4 0.24 2.95 -1 -24 5 5 5.20 11.63 -1 -24 5 5 8.63 2.41 -1 -24 5 5 5.28 4.57 -1 -24 5 5 6.20 3.67 -1 -24 5 6 8.54 10.86 -1 -24 5 6 4.44 2.01 -1 -24 5 6 2.63 4.51 -1 -24 5 6 3.87 3.57 -1 -24 5 7 -2.92 9.35 -1 -24 5 7 0.60 1.51 -1 -24 5 7 -1.53 4.48 -1 -24 5 7 -0.56 3.43 -1 -24 5 8 4.81 10.20 -1 -24 5 8 7.24 2.43 -1 -24 5 8 2.16 5.21 -1 -24 5 8 1.67 3.59 -1 -24 5 9 45.16 12.88 -1 -24 5 9 73.57 8.10 -1 -24 5 9 42.51 9.80 -1 -24 5 9 44.23 7.53 -1 -24 5 10 5.47 7.90 -1 -24 5 10 3.43 2.10 -1 -24 5 10 3.60 6.23 -1 -24 5 10 1.45 3.60 -1 -24 5 11 9.59 8.74 -1 -24 5 11 20.04 3.54 -1 -24 5 11 8.66 6.97 -1 -24 5 11 15.06 4.99 -1 -23 0 1 21.62 9.07 -1 -23 0 1 42.05 6.32 -1 -23 0 1 39.84 13.96 -1 -23 0 1 46.54 5.34 -1 -23 0 2 1.42 6.95 -1 -23 0 2 -0.13 2.87 -1 -23 0 2 0.89 9.49 -1 -23 0 2 0.32 1.30 -1 -23 0 3 77.07 13.95 -1 -23 0 3 57.01 7.70 -1 -23 0 3 104.25 18.29 -1 -23 0 3 69.27 7.18 -1 -23 0 4 -0.67 7.47 -1 -23 0 4 -0.42 3.02 -1 -23 0 4 3.06 9.10 -1 -23 0 4 -0.52 1.31 -1 -23 0 5 11.61 9.40 -1 -23 0 5 3.54 3.61 -1 -23 0 5 9.38 9.83 -1 -23 0 5 9.10 2.49 -1 -23 0 6 1.26 8.70 -1 -23 0 6 -0.52 2.93 -1 -23 0 6 0.49 8.43 -1 -23 0 6 -0.97 1.47 -1 -23 0 7 1.41 9.72 -1 -23 0 7 2.37 3.20 -1 -23 0 7 4.86 7.75 -1 -23 0 7 4.04 2.01 -1 -23 0 8 2.27 9.56 -1 -23 0 8 -1.14 3.33 -1 -23 0 8 0.08 7.49 -1 -23 0 8 -0.26 1.60 -1 -23 0 9 12.59 10.88 -1 -23 0 9 16.39 4.79 -1 -23 0 9 13.74 8.18 -1 -23 0 9 21.80 3.59 -1 -23 0 10 -3.32 9.99 -1 -23 0 10 2.31 3.48 -1 -23 0 10 -3.71 6.72 -1 -23 0 10 0.62 1.61 -1 -23 0 11 20.97 12.24 -1 -23 0 11 14.24 5.21 -1 -23 0 11 24.34 7.99 -1 -23 0 11 20.12 3.51 -1 -23 0 12 1.69 10.04 -1 -23 0 12 0.14 3.93 -1 -23 0 12 1.97 4.87 -1 -23 0 12 0.49 1.77 -1 -23 0 13 22.60 12.08 -1 -23 0 13 24.55 6.72 -1 -23 0 13 28.46 7.19 -1 -23 0 13 28.03 4.35 -1 -23 0 14 2.68 9.39 -1 -23 0 14 0.14 3.94 -1 -23 0 14 0.86 4.74 -1 -23 0 14 -1.06 1.98 -1 -23 0 15 44.96 13.70 -1 -23 0 15 31.41 7.76 -1 -23 0 15 46.79 7.82 -1 -23 0 15 44.62 5.83 -1 -23 0 16 -1.12 10.81 -1 -23 0 16 1.00 4.15 -1 -23 0 16 0.07 2.80 -1 -23 0 16 0.33 1.78 -1 -23 0 17 39.87 14.94 -1 -23 0 17 20.23 6.73 -1 -23 0 17 34.03 5.68 -1 -23 0 17 27.78 4.50 -1 -23 0 18 -0.48 9.34 -1 -23 0 18 0.36 4.40 -1 -23 0 18 -1.33 2.53 -1 -23 0 18 0.01 2.07 -1 -23 1 1 3.64 7.50 -1 -23 1 1 -0.11 2.90 -1 -23 1 1 -2.12 10.44 -1 -23 1 1 0.61 1.42 -1 -23 1 1 1.38 10.37 -1 -23 1 1 1.83 1.43 -1 -23 1 1 0.75 5.72 -1 -23 1 1 -0.80 3.11 -1 -23 1 2 17.47 8.80 -1 -23 1 2 17.91 4.28 -1 -23 1 2 20.98 11.27 -1 -23 1 2 19.24 3.10 -1 -23 1 2 17.18 11.48 -1 -23 1 2 19.38 3.17 -1 -23 1 2 13.36 7.53 -1 -23 1 2 16.78 4.24 -1 -23 1 3 15.61 9.06 -1 -23 1 3 8.76 3.85 -1 -23 1 3 17.39 9.78 -1 -23 1 3 15.14 2.79 -1 -23 1 3 20.01 11.46 -1 -23 1 3 18.26 3.02 -1 -23 1 3 19.20 8.56 -1 -23 1 3 11.80 3.98 -1 -23 1 4 71.19 15.31 -1 -23 1 4 90.16 10.34 -1 -23 1 4 92.08 17.11 -1 -23 1 4 87.66 8.84 -1 -23 1 4 96.56 17.62 -1 -23 1 4 79.57 8.03 -1 -23 1 4 75.32 13.84 -1 -23 1 4 88.07 9.97 -1 -23 1 5 10.46 10.56 -1 -23 1 5 9.90 4.11 -1 -23 1 5 10.11 9.44 -1 -23 1 5 9.76 2.48 -1 -23 1 5 10.83 9.77 -1 -23 1 5 11.26 2.44 -1 -23 1 5 11.69 8.27 -1 -23 1 5 10.49 3.95 -1 -23 1 6 30.03 11.98 -1 -23 1 6 19.39 5.04 -1 -23 1 6 31.30 10.62 -1 -23 1 6 28.03 4.10 -1 -23 1 6 30.14 11.83 -1 -23 1 6 28.86 4.04 -1 -23 1 6 20.51 10.62 -1 -23 1 6 17.92 4.62 -1 -23 1 7 3.37 9.56 -1 -23 1 7 5.50 3.83 -1 -23 1 7 7.33 7.24 -1 -23 1 7 6.02 2.21 -1 -23 1 7 7.01 8.22 -1 -23 1 7 4.78 1.94 -1 -23 1 7 2.57 9.52 -1 -23 1 7 3.87 3.32 -1 -23 1 8 12.76 10.54 -1 -23 1 8 9.17 4.35 -1 -23 1 8 11.08 7.73 -1 -23 1 8 10.62 2.75 -1 -23 1 8 8.47 7.81 -1 -23 1 8 9.44 2.46 -1 -23 1 8 10.54 10.49 -1 -23 1 8 10.26 4.34 -1 -23 1 9 2.65 9.87 -1 -23 1 9 1.45 3.53 -1 -23 1 9 -0.67 6.52 -1 -23 1 9 1.58 1.83 -1 -23 1 9 1.64 5.68 -1 -23 1 9 0.81 1.66 -1 -23 1 9 2.33 9.60 -1 -23 1 9 1.68 3.73 -1 -23 1 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1 29 91.27 13.45 -1 -12 1 29 118.39 11.12 -1 -12 1 29 121.24 12.84 -1 -12 1 29 120.55 10.86 -1 -12 1 29 126.66 17.28 -1 -12 1 30 0.65 1.25 -1 -12 1 30 1.00 4.97 -1 -12 1 30 0.60 1.26 -1 -12 1 30 0.15 2.87 -1 -12 1 30 0.78 1.22 -1 -12 1 30 0.24 2.73 -1 -12 1 30 1.15 1.20 -1 -12 1 30 1.81 7.12 -1 -12 1 31 15.56 2.71 -1 -12 1 31 12.81 6.11 -1 -12 1 31 15.57 2.74 -1 -12 1 31 12.52 3.85 -1 -12 1 31 15.42 2.78 -1 -12 1 31 12.29 4.23 -1 -12 1 31 18.10 2.86 -1 -12 1 31 18.55 8.08 -1 -12 2 1 481.49 42.07 -1 -12 2 1 587.89 48.81 -1 -12 2 1 444.99 40.69 -1 -12 2 1 537.95 44.80 -1 -12 2 1 420.25 37.51 -1 -12 2 1 513.67 42.77 -1 -12 2 1 427.00 36.57 -1 -12 2 1 562.74 46.75 -1 -12 2 2 10.08 4.88 -1 -12 2 2 22.82 2.87 -1 -12 2 2 11.21 6.23 -1 -12 2 2 18.56 2.45 -1 -12 2 2 14.42 5.56 -1 -12 2 2 18.10 2.33 -1 -12 2 2 12.32 4.01 -1 -12 2 2 22.00 2.68 -1 -12 2 3 99.71 11.90 -1 -12 2 3 95.81 8.68 -1 -12 2 3 91.15 12.19 -1 -12 2 3 89.75 8.21 -1 -12 2 3 102.33 12.40 -1 -12 2 3 96.33 8.67 -1 -12 2 3 98.72 10.41 -1 -12 2 3 90.63 8.17 -1 -12 2 4 88.77 11.12 -1 -12 2 4 54.12 5.36 -1 -12 2 4 103.08 12.93 1 -12 2 4 55.29 5.43 -1 -12 2 4 94.24 12.16 1 -12 2 4 57.29 5.45 -1 -12 2 4 103.03 11.01 1 -12 2 4 56.28 5.41 -1 -12 2 5 9.30 5.41 -1 -12 2 5 1.32 1.29 -1 -12 2 5 11.43 5.45 -1 -12 2 5 1.51 1.23 -1 -12 2 5 11.30 5.60 -1 -12 2 5 1.54 1.05 -1 -12 2 5 8.49 4.19 -1 -12 2 5 1.20 1.17 -1 -12 2 6 679.27 59.08 -1 -12 2 6 536.32 44.71 -1 -12 2 6 656.57 56.99 -1 -12 2 6 480.85 40.10 -1 -12 2 6 642.60 56.09 -1 -12 2 6 554.42 46.11 -1 -12 2 6 611.75 52.54 -1 -12 2 6 515.48 42.86 -1 -12 2 7 165.54 17.76 -1 -12 2 7 157.45 13.78 -1 -12 2 7 172.18 17.73 -1 -12 2 7 160.24 14.00 -1 -12 2 7 194.24 19.78 -1 -12 2 7 160.01 13.89 -1 -12 2 7 191.21 18.78 -1 -12 2 7 151.05 13.11 -1 -12 2 8 579.85 51.52 -1 -12 2 8 547.96 45.75 -1 -12 2 8 526.94 46.01 -1 -12 2 8 505.93 42.21 -1 -12 2 8 545.28 47.85 -1 -12 2 8 561.93 46.68 -1 -12 2 8 548.83 47.59 -1 -12 2 8 553.78 46.05 -1 -12 2 9 0.45 5.91 -1 -12 2 9 0.37 1.35 -1 -12 2 9 1.57 3.28 -1 -12 2 9 0.19 1.18 -1 -12 2 9 0.26 3.78 -1 -12 2 9 0.48 1.10 -1 -12 2 9 -1.71 4.15 -1 -12 2 9 0.24 1.08 -1 -12 2 10 27.58 7.91 1 -12 2 10 60.94 6.18 -1 -12 2 10 25.74 5.21 1 -12 2 10 54.49 5.40 -1 -12 2 10 23.39 5.06 1 -12 2 10 51.68 5.11 -1 -12 2 10 32.07 7.10 1 -12 2 10 62.11 6.08 -1 -12 2 11 4.76 5.93 -1 -12 2 11 5.25 1.95 -1 -12 2 11 1.51 2.55 -1 -12 2 11 5.72 1.64 -1 -12 2 11 -0.26 2.96 -1 -12 2 11 5.74 1.60 -1 -12 2 11 2.29 4.93 -1 -12 2 11 5.10 1.64 -1 -12 2 12 52.68 9.81 -1 -12 2 12 37.32 4.40 -1 -12 2 12 57.90 7.04 -1 -12 2 12 35.38 3.91 -1 -12 2 12 62.16 7.54 -1 -12 2 12 39.24 4.24 -1 -12 2 12 42.68 8.46 -1 -12 2 12 37.80 4.26 -1 -12 2 13 2.58 5.86 -1 -12 2 13 4.82 1.91 -1 -12 2 13 0.57 2.01 -1 -12 2 13 3.45 1.42 -1 -12 2 13 1.04 2.37 -1 -12 2 13 3.77 1.52 -1 -12 2 13 1.39 5.58 -1 -12 2 13 3.71 1.74 -1 -12 2 14 66.76 7.15 -1 -12 2 14 102.79 10.25 -1 -12 2 14 110.42 11.00 1 -12 2 14 70.26 6.79 -1 -12 2 14 97.09 13.38 -1 -12 2 14 63.79 6.50 1 -12 2 15 36.30 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36.26 -1 -12 2 21 496.04 42.03 -1 -12 2 21 451.97 38.28 -1 -12 2 21 506.57 42.76 -1 -12 2 21 455.76 37.93 -1 -12 2 21 505.00 47.05 -1 -12 2 22 111.52 9.91 -1 -12 2 22 88.12 13.10 -1 -12 2 22 72.64 7.36 -1 -12 2 22 36.98 4.81 1 -12 2 22 78.52 7.86 -1 -12 2 22 38.99 4.95 1 -12 2 22 103.84 9.20 -1 -12 2 22 84.34 13.26 -1 -12 2 23 31.57 3.45 1 -12 2 23 32.81 8.30 -1 -12 2 23 25.74 3.55 -1 -12 2 23 16.29 3.27 -1 -12 2 23 21.66 3.46 -1 -12 2 23 15.57 3.20 -1 -12 2 23 30.01 3.27 -1 -12 2 23 27.58 8.82 -1 -12 2 24 15.38 2.31 -1 -12 2 24 20.11 7.17 -1 -12 2 24 19.66 3.12 -1 -12 2 24 23.54 3.84 -1 -12 2 24 19.71 2.96 -1 -12 2 24 24.10 3.90 -1 -12 2 24 14.43 2.09 -1 -12 2 24 17.21 7.51 -1 -12 2 25 0.04 5.27 -1 -12 2 25 1.98 1.35 -1 -12 2 25 6.37 2.47 -1 -12 2 25 0.44 0.96 -1 -12 2 25 -2.13 6.54 -1 -12 2 26 69.09 6.57 -1 -12 2 26 65.54 10.22 -1 -12 2 26 79.63 8.02 -1 -12 2 26 110.30 11.27 -1 -12 2 26 71.71 7.35 -1 -12 2 26 110.53 11.12 1 -12 2 26 67.52 6.45 -1 -12 2 26 75.14 13.24 -1 -12 2 27 0.58 0.99 -1 -12 2 27 0.57 5.17 -1 -12 2 27 1.01 1.49 -1 -12 2 27 1.36 2.54 -1 -12 2 27 -0.13 1.18 -1 -12 2 27 0.34 2.17 -1 -12 2 27 0.79 1.07 -1 -12 2 27 -1.33 7.21 -1 -12 2 28 147.20 12.95 -1 -12 2 28 133.93 15.66 -1 -12 2 28 137.48 12.86 -1 -12 2 28 158.03 15.65 -1 -12 2 28 135.51 12.55 -1 -12 2 28 160.82 15.84 -1 -12 2 28 149.77 13.21 -1 -12 2 28 159.25 20.47 -1 -12 2 29 17.98 2.65 -1 -12 2 29 19.07 6.58 -1 -12 2 29 27.97 3.76 -1 -12 2 29 16.97 4.47 -1 -12 2 29 17.08 4.22 -1 -12 2 29 15.49 9.83 -1 -12 2 30 3.18 1.59 -1 -12 2 30 2.17 4.98 -1 -12 2 30 2.48 1.50 -1 -12 2 30 0.03 2.87 -1 -12 2 30 2.01 1.53 -1 -12 2 30 -0.26 2.46 -1 -12 2 30 2.79 1.53 -1 -12 2 30 3.93 8.31 -1 -12 2 31 1.11 1.55 -1 -12 2 31 2.34 1.44 -1 -12 2 31 0.20 2.66 -1 -12 2 31 3.54 1.71 -1 -12 2 31 5.53 8.31 -1 -12 3 1 2.81 4.51 -1 -12 3 1 11.25 2.07 -1 -12 3 1 0.12 5.28 -1 -12 3 1 9.34 1.77 -1 -12 3 1 2.54 4.75 -1 -12 3 1 6.43 1.37 -1 -12 3 1 3.65 2.67 -1 -12 3 1 10.52 1.76 -1 -12 3 2 293.71 27.54 -1 -12 3 2 345.46 29.07 -1 -12 3 2 271.07 26.62 -1 -12 3 2 305.76 25.86 -1 -12 3 2 291.85 27.33 -1 -12 3 2 306.40 25.86 -1 -12 3 2 285.45 24.96 -1 -12 3 2 322.58 27.14 -1 -12 3 3 3.34 5.03 -1 -12 3 3 4.18 1.54 -1 -12 3 3 7.72 5.37 -1 -12 3 3 3.86 1.46 -1 -12 3 3 7.24 5.27 -1 -12 3 3 5.35 1.29 -1 -12 3 3 4.73 3.23 -1 -12 3 3 4.24 1.38 -1 -12 3 4 -0.37 4.51 -1 -12 3 4 1.31 1.34 -1 -12 3 4 3.18 5.17 -1 -12 3 4 1.48 1.28 -1 -12 3 4 2.16 4.85 -1 -12 3 4 1.23 1.04 -1 -12 3 4 0.62 2.93 -1 -12 3 4 1.27 1.15 -1 -12 3 5 117.87 13.98 -1 -12 3 5 100.87 9.23 -1 -12 3 5 115.60 13.45 -1 -12 3 5 97.55 8.90 -1 -12 3 5 118.16 13.86 -1 -12 3 5 96.91 8.73 -1 -12 3 5 116.88 11.87 -1 -12 3 5 96.27 8.60 -1 -12 3 6 7.44 5.23 -1 -12 3 6 10.66 1.79 -1 -12 3 6 8.03 4.04 -1 -12 3 6 14.13 2.12 -1 -12 3 7 3.38 6.05 -1 -12 3 7 14.51 2.39 -1 -12 3 7 5.98 4.33 -1 -12 3 7 11.09 2.01 -1 -12 3 7 4.52 4.94 -1 -12 3 7 7.15 1.55 -1 -12 3 7 3.76 3.70 -1 -12 3 7 11.19 1.86 -1 -12 3 8 148.54 17.16 -1 -12 3 8 123.63 11.23 -1 -12 3 8 131.02 13.68 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3 14 166.30 14.71 -1 -12 3 14 176.42 16.22 -1 -12 3 14 181.49 15.74 -1 -12 3 14 162.11 18.10 -1 -12 3 14 166.01 14.71 -1 -12 3 15 81.26 12.24 -1 -12 3 15 70.14 7.51 -1 -12 3 15 85.33 8.74 -1 -12 3 15 70.37 6.98 -1 -12 3 15 84.23 8.54 -1 -12 3 15 72.87 6.99 -1 -12 3 15 80.62 12.51 -1 -12 3 15 66.94 6.90 -1 -12 3 16 335.85 32.60 -1 -12 3 16 349.36 30.40 -1 -12 3 16 333.47 28.80 -1 -12 3 16 321.07 27.51 -1 -12 3 16 331.31 28.68 -1 -12 3 16 335.62 28.47 -1 -12 3 16 347.67 33.84 -1 -12 3 16 326.31 28.14 -1 -12 3 17 116.76 14.92 -1 -12 3 17 157.68 14.98 -1 -12 3 17 107.92 10.39 -1 -12 3 17 151.69 13.78 -1 -12 3 17 119.09 11.13 -1 -12 3 17 150.81 13.43 -1 -12 3 17 121.07 16.28 -1 -12 3 17 152.15 14.16 -1 -12 3 18 27.33 8.59 -1 -12 3 18 45.26 6.34 -1 -12 3 18 29.24 3.98 -1 -12 3 18 39.95 4.75 -1 -12 3 18 29.78 3.85 -1 -12 3 18 42.60 4.73 -1 -12 3 18 28.01 8.78 -1 -12 3 18 47.00 6.12 -1 -12 3 19 251.69 25.96 -1 -12 3 19 271.13 24.47 -1 -12 3 19 215.66 19.11 -1 -12 3 19 243.89 21.30 -1 -12 3 19 238.88 20.88 -1 -12 3 19 241.15 20.82 -1 -12 3 19 213.73 23.79 -1 -12 3 19 271.36 24.23 -1 -12 3 20 76.25 7.04 -1 -12 3 20 71.65 12.08 -1 -12 3 20 63.68 6.68 -1 -12 3 20 73.17 7.49 -1 -12 3 20 67.46 6.92 -1 -12 3 20 74.21 7.35 -1 -12 3 20 58.79 5.73 -1 -12 3 20 62.34 12.44 -1 -12 3 21 0.53 1.04 -1 -12 3 21 -0.62 5.66 -1 -12 3 21 0.04 1.41 -1 -12 3 21 0.45 1.63 -1 -12 3 22 352.79 29.61 -1 -12 3 22 363.21 34.63 -1 -12 3 22 311.11 26.85 -1 -12 3 22 297.32 26.00 -1 -12 3 22 326.66 28.13 -1 -12 3 22 311.29 26.90 -1 -12 3 22 330.67 27.69 -1 -12 3 22 321.07 33.14 -1 -12 3 23 113.68 10.08 -1 -12 3 23 100.12 13.07 -1 -12 3 23 89.11 8.80 -1 -12 3 23 77.07 8.05 -1 -12 3 23 115.89 10.90 -1 -12 3 23 90.45 9.07 -1 -12 3 23 104.60 9.28 -1 -12 3 23 110.13 16.14 -1 -12 3 24 -0.86 5.12 -1 -12 3 24 -0.76 2.01 -1 -12 3 24 0.10 1.21 -1 -12 3 24 -0.24 1.85 -1 -12 3 24 0.02 0.84 -1 -12 3 24 1.32 7.22 -1 -12 3 25 4.29 1.47 -1 -12 3 25 3.47 5.26 -1 -12 3 25 2.54 1.53 -1 -12 3 25 0.75 2.15 -1 -12 3 25 2.48 1.42 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13 11.29 3.84 -1 6 4 13 13.55 1.88 -1 6 4 14 44.10 4.64 -1 6 4 14 59.37 5.75 -1 6 4 14 36.56 5.50 -1 6 4 14 48.40 4.76 -1 6 4 15 38.31 4.47 -1 6 4 15 36.44 3.98 -1 6 4 15 44.66 4.49 -1 6 4 15 31.69 3.60 -1 6 4 15 49.59 5.34 -1 6 4 15 27.71 3.21 1 6 4 15 29.52 5.02 -1 6 4 15 30.58 3.37 -1 6 4 16 0.24 1.02 -1 6 4 16 2.35 1.19 -1 6 4 16 1.21 3.06 -1 6 4 16 0.90 0.82 -1 6 4 17 109.25 10.24 -1 6 4 17 110.24 10.16 -1 6 4 17 138.88 12.22 -1 6 4 17 97.03 9.04 -1 6 4 17 135.56 12.03 -1 6 4 17 85.85 8.10 1 6 4 17 104.95 11.18 -1 6 4 17 104.19 9.41 -1 6 4 18 3.83 1.69 -1 6 4 18 3.21 1.26 -1 6 4 18 4.91 1.19 -1 6 4 18 3.56 1.47 -1 6 4 18 1.57 1.14 -1 6 4 18 4.23 3.70 -1 6 4 18 2.62 1.21 -1 6 4 19 55.26 6.05 -1 6 4 19 50.99 5.37 -1 6 4 19 42.42 4.26 -1 6 4 19 49.04 5.17 -1 6 4 19 50.76 5.16 -1 6 4 19 52.55 5.21 -1 6 4 20 37.77 4.70 -1 6 4 20 41.94 4.59 -1 6 4 20 40.78 4.11 -1 6 4 20 43.15 4.76 -1 6 4 20 42.30 4.45 -1 6 4 20 31.46 3.80 -1 6 4 20 35.81 6.24 -1 6 4 20 40.38 4.28 -1 6 4 21 1.98 1.84 -1 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17.26 6.12 -1 12 2 11 31.91 3.64 -1 12 2 11 28.06 4.04 -1 12 2 11 37.99 4.28 -1 12 2 11 25.82 4.30 -1 12 2 11 41.17 4.57 1 12 2 11 25.03 8.91 -1 12 2 11 37.10 4.03 -1 12 2 12 135.45 14.24 -1 12 2 12 157.86 13.93 -1 12 2 12 153.32 13.98 -1 12 2 12 173.57 15.34 -1 12 2 12 152.38 14.17 -1 12 2 12 176.89 15.62 -1 12 2 12 143.77 17.04 -1 12 2 12 156.46 13.81 -1 12 2 13 34.14 6.68 -1 12 2 13 43.43 4.52 -1 12 2 13 37.04 4.45 -1 12 2 13 51.37 5.42 -1 12 2 13 39.36 5.12 -1 12 2 13 57.12 5.99 -1 12 2 13 38.39 9.28 -1 12 2 13 45.37 4.71 -1 12 2 14 52.23 8.33 -1 12 2 14 57.56 5.74 -1 12 2 14 68.28 7.00 -1 12 2 14 54.73 5.76 -1 12 2 14 63.79 7.00 -1 12 2 14 54.53 5.75 -1 12 2 14 44.54 9.91 -1 12 2 14 55.81 5.55 -1 12 2 15 3.61 4.46 -1 12 2 15 3.44 1.24 -1 12 2 15 4.04 1.68 -1 12 2 15 2.98 1.51 -1 12 2 15 3.47 2.30 -1 12 2 15 1.20 1.47 -1 12 2 15 5.19 7.63 -1 12 2 15 2.91 1.18 -1 12 2 16 37.87 7.64 -1 12 2 16 43.54 4.60 -1 12 2 16 35.72 4.25 -1 12 2 16 50.75 5.50 -1 12 2 16 34.84 4.64 -1 12 2 16 49.87 5.47 -1 12 2 16 34.27 10.26 -1 12 2 16 42.12 4.46 -1 12 2 17 55.87 6.09 -1 12 2 17 38.99 4.92 -1 12 2 17 55.40 5.92 -1 12 2 17 41.52 10.84 -1 12 2 17 51.68 5.29 -1 12 2 18 45.78 8.69 -1 12 2 18 45.60 4.82 -1 12 2 18 42.87 4.66 -1 12 2 18 49.70 5.55 -1 12 2 18 41.98 5.12 -1 12 2 18 42.17 4.95 -1 12 2 18 44.89 12.22 -1 12 2 18 43.88 4.76 -1 12 2 19 23.69 7.15 -1 12 2 19 22.47 2.87 -1 12 2 19 20.76 2.93 -1 12 2 19 31.78 4.16 -1 12 2 19 19.36 3.11 -1 12 2 19 26.79 3.28 -1 12 2 20 38.81 8.83 -1 12 2 20 43.29 4.68 -1 12 2 20 44.29 4.75 -1 12 2 20 41.94 4.89 -1 12 2 20 44.57 5.05 -1 12 2 20 45.06 5.32 -1 12 2 20 48.49 13.30 -1 12 2 20 41.74 4.56 -1 12 2 21 3.46 5.77 -1 12 2 21 2.86 1.19 -1 12 2 21 1.23 0.99 -1 12 2 21 3.67 1.76 -1 12 2 21 1.78 1.37 -1 12 2 21 6.00 2.17 -1 12 2 21 4.09 8.60 -1 12 2 21 3.27 1.35 -1 12 2 22 -0.45 5.75 -1 12 2 22 1.53 1.03 -1 12 2 22 1.42 0.99 -1 12 2 22 2.00 1.55 -1 12 2 22 1.06 1.30 -1 12 2 22 0.73 1.58 -1 12 2 22 1.81 9.63 -1 12 2 22 1.64 1.18 -1 12 2 23 0.53 5.73 -1 12 2 23 -0.29 1.48 -1 12 2 23 0.71 1.24 -1 12 2 23 0.32 1.60 -1 12 2 23 1.06 9.63 -1 12 2 23 0.84 1.08 -1 12 2 24 0.42 1.11 -1 12 2 24 0.03 1.54 -1 12 2 24 -0.58 8.68 -1 12 2 24 0.32 1.02 -1 12 3 0 178.40 17.88 -1 12 3 0 166.59 14.48 -1 12 3 0 189.52 17.07 -1 12 3 0 162.28 14.05 -1 12 3 0 189.23 18.73 -1 12 3 0 169.38 14.73 -1 12 3 0 179.92 19.64 -1 12 3 0 168.28 14.68 -1 12 3 1 2.28 4.21 -1 12 3 1 1.63 0.98 -1 12 3 1 2.58 2.18 -1 12 3 1 0.88 1.04 -1 12 3 1 1.59 4.51 -1 12 3 1 0.72 1.31 -1 12 3 1 2.77 6.22 -1 12 3 1 1.20 1.22 -1 12 3 2 21.94 6.05 -1 12 3 2 21.84 2.68 -1 12 3 2 30.62 4.44 -1 12 3 2 16.01 2.25 -1 12 3 2 26.73 5.88 -1 12 3 2 14.77 2.33 -1 12 3 2 25.30 7.90 -1 12 3 2 17.11 2.50 -1 12 3 3 2.31 4.77 -1 12 3 3 0.92 0.85 -1 12 3 3 3.17 2.23 -1 12 3 3 1.24 1.11 -1 12 3 3 4.02 4.21 -1 12 3 3 0.95 1.24 -1 12 3 3 1.77 6.16 -1 12 3 3 0.31 0.99 -1 12 3 4 236.20 22.25 -1 12 3 4 213.97 18.39 -1 12 3 4 217.40 19.10 -1 12 3 4 211.76 18.23 -1 12 3 4 217.05 20.12 -1 12 3 4 242.20 20.74 -1 12 3 4 212.22 22.05 -1 12 3 4 229.68 19.71 -1 12 3 5 22.64 5.98 -1 12 3 5 29.55 3.26 -1 12 3 5 23.52 3.53 -1 12 3 5 37.94 4.02 -1 12 3 5 19.83 5.03 -1 12 3 5 44.32 4.71 1 12 3 5 22.50 8.17 -1 12 3 5 35.49 3.94 -1 12 3 6 173.57 17.28 -1 12 3 6 154.83 13.56 -1 12 3 6 181.78 16.16 -1 12 3 6 145.46 12.83 -1 12 3 6 174.39 16.64 -1 12 3 6 144.06 12.83 -1 12 3 6 163.33 18.70 -1 12 3 6 136.55 12.17 -1 12 3 7 110.53 11.59 1 12 3 7 180.44 15.83 1 12 3 7 128.00 16.34 -1 12 3 7 136.26 12.14 -1 12 3 8 120.43 13.20 -1 12 3 8 93.60 8.63 -1 12 3 8 130.21 11.99 1 12 3 8 69.27 6.78 1 12 3 9 80.38 10.07 -1 12 3 9 84.98 7.93 -1 12 3 9 91.97 9.01 -1 12 3 9 84.23 7.97 -1 12 3 9 84.92 9.06 -1 12 3 9 81.66 7.69 -1 12 3 10 66.12 8.92 -1 12 3 10 57.69 5.73 -1 12 3 10 91.79 8.99 1 12 3 10 46.09 4.94 -1 12 3 10 79.10 8.40 -1 12 3 10 37.36 4.37 1 12 3 10 57.63 11.01 -1 12 3 10 52.98 5.36 -1 12 3 11 207.04 19.96 -1 12 3 11 204.95 17.77 -1 12 3 11 218.68 19.21 -1 12 3 11 214.72 18.70 -1 12 3 11 198.02 17.99 -1 12 3 11 224.21 19.55 -1 12 3 11 217.98 23.03 -1 12 3 11 217.23 18.75 -1 12 3 12 1.23 4.15 -1 12 3 12 1.87 0.96 -1 12 3 12 2.27 1.58 -1 12 3 12 0.17 1.15 -1 12 3 12 2.30 2.16 -1 12 3 12 1.14 1.37 -1 12 3 12 1.24 6.72 -1 12 3 12 1.41 1.05 -1 12 3 13 8.66 4.60 -1 12 3 13 11.04 1.86 -1 12 3 13 6.50 2.11 -1 12 3 13 15.31 2.46 -1 12 3 13 6.90 2.63 -1 12 3 13 18.35 2.86 -1 12 3 13 7.08 7.49 -1 12 3 13 13.11 2.08 -1 12 3 14 250.58 23.73 -1 12 3 14 239.00 20.54 -1 12 3 14 237.95 20.73 -1 12 3 14 277.30 23.99 -1 12 3 14 265.25 23.29 -1 12 3 14 283.06 24.41 -1 12 3 14 252.73 26.27 -1 12 3 14 225.55 19.41 -1 12 3 15 7.67 2.64 -1 12 3 15 2.61 1.48 -1 12 3 15 4.98 7.70 -1 12 3 15 5.33 1.49 -1 12 3 16 22.43 6.18 -1 12 3 16 28.30 3.44 -1 12 3 16 23.91 3.21 -1 12 3 16 24.66 3.39 -1 12 3 16 26.05 4.04 -1 12 3 16 25.86 3.57 -1 12 3 16 21.42 9.25 -1 12 3 16 23.93 3.02 -1 12 3 17 68.28 6.64 -1 12 3 17 58.50 5.92 -1 12 3 17 68.86 7.27 -1 12 3 17 68.45 6.99 -1 12 3 17 54.18 12.58 -1 12 3 17 62.80 6.20 -1 12 3 18 66.30 10.08 -1 12 3 18 58.26 5.87 -1 12 3 18 66.01 6.54 -1 12 3 18 58.26 6.22 -1 12 3 18 60.07 6.58 -1 12 3 18 56.58 6.13 -1 12 3 18 48.95 12.45 -1 12 3 18 53.51 5.44 -1 12 3 19 101.63 12.88 -1 12 3 19 81.90 7.78 -1 12 3 19 100.06 9.35 -1 12 3 19 87.83 8.64 -1 12 3 19 100.87 9.90 -1 12 3 19 92.32 8.93 -1 12 3 20 12.10 5.68 -1 12 3 20 12.93 2.11 -1 12 3 20 12.33 2.04 -1 12 3 20 13.98 2.55 -1 12 3 20 9.76 2.39 -1 12 3 20 15.94 2.96 -1 12 3 20 8.86 9.85 -1 12 3 20 15.08 2.38 -1 12 3 21 92.32 12.57 -1 12 3 21 79.34 7.65 -1 12 3 21 78.17 7.46 -1 12 3 21 73.81 7.68 -1 12 3 21 83.29 8.25 -1 12 3 21 91.50 9.21 -1 12 3 21 79.16 16.63 -1 12 3 21 79.34 7.74 -1 12 3 22 -0.69 4.87 -1 12 3 22 0.46 0.98 -1 12 3 22 0.01 0.83 -1 12 3 22 0.90 1.38 -1 12 3 22 0.43 1.26 -1 12 3 22 0.40 1.71 -1 12 3 22 -0.61 10.43 -1 12 3 22 0.50 1.03 -1 12 3 23 13.55 2.41 -1 12 3 23 15.91 3.29 -1 12 3 24 0.48 1.17 -1 12 3 24 1.03 1.87 -1 12 3 24 4.41 9.35 -1 12 3 24 -0.08 0.96 -1 12 4 0 75.61 9.67 -1 12 4 0 60.01 5.81 -1 12 4 0 82.65 8.31 1 12 4 0 49.49 4.87 -1 12 4 0 64.78 9.18 -1 12 4 0 46.66 4.80 -1 12 4 0 78.58 11.46 -1 12 4 0 50.41 5.13 -1 12 4 1 9.54 4.64 -1 12 4 1 9.87 1.72 -1 12 4 1 8.57 2.59 -1 12 4 1 10.57 1.79 -1 12 4 1 11.82 5.19 -1 12 4 1 12.08 2.12 -1 12 4 1 6.74 6.51 -1 12 4 1 10.87 2.01 -1 12 4 2 72.06 9.40 -1 12 4 2 73.34 6.91 -1 12 4 2 76.60 7.64 -1 12 4 2 63.97 6.11 -1 12 4 2 68.39 9.17 -1 12 4 2 64.90 6.34 -1 12 4 2 73.75 11.85 -1 12 4 2 77.53 7.35 -1 12 4 3 2.99 4.42 -1 12 4 3 2.12 1.01 -1 12 4 3 3.92 1.83 -1 12 4 3 1.11 1.02 -1 12 4 3 2.35 4.38 -1 12 4 3 0.71 1.34 -1 12 4 3 5.57 6.36 -1 12 4 3 1.13 1.12 -1 12 4 4 62.92 8.80 -1 12 4 4 69.21 6.56 -1 12 4 4 73.63 7.39 -1 12 4 4 67.29 6.50 -1 12 4 4 72.29 9.27 -1 12 4 4 70.14 6.80 -1 12 4 4 68.86 11.63 -1 12 4 4 68.74 6.69 -1 12 4 5 171.77 17.04 -1 12 4 5 161.17 14.11 -1 12 4 5 170.02 15.24 -1 12 4 5 154.54 13.60 -1 12 4 5 168.74 16.45 -1 12 4 5 162.22 14.30 -1 12 4 5 159.95 18.59 -1 12 4 5 166.24 14.60 -1 12 4 6 629.21 54.20 -1 12 4 6 567.75 47.39 -1 12 4 6 753.78 64.20 -1 12 4 6 623.39 52.01 -1 12 4 6 612.92 54.96 -1 12 4 6 655.41 54.59 -1 12 4 7 7.90 1.55 -1 12 4 7 8.06 2.17 -1 12 4 7 7.02 1.81 -1 12 4 7 3.76 7.07 -1 12 4 8 12.99 4.64 -1 12 4 8 8.66 1.68 -1 12 4 8 20.89 3.28 1 12 4 8 2.34 1.22 1 12 4 9 272.47 24.88 -1 12 4 9 265.36 22.67 -1 12 4 9 286.43 24.66 -1 12 4 9 262.51 22.54 -1 12 4 9 321.65 28.32 -1 12 4 9 289.00 24.60 -1 12 4 10 0.83 3.63 -1 12 4 10 1.58 0.94 -1 12 4 10 -0.11 1.40 -1 12 4 10 3.91 1.46 -1 12 4 10 -0.18 2.45 -1 12 4 10 4.14 1.65 -1 12 4 10 1.56 7.45 -1 12 4 10 2.11 1.19 -1 12 4 11 34.16 6.33 -1 12 4 11 35.72 3.91 -1 12 4 11 36.38 4.29 -1 12 4 11 36.13 4.17 -1 12 4 11 39.21 5.51 -1 12 4 11 38.17 4.44 -1 12 4 11 29.66 9.60 -1 12 4 11 36.25 4.02 -1 12 4 12 82.65 9.97 -1 12 4 12 84.57 7.85 -1 12 4 12 97.73 9.33 -1 12 4 12 73.98 7.24 -1 12 4 12 98.31 10.07 -1 12 4 12 70.55 7.11 -1 12 4 12 71.89 12.69 -1 12 4 12 79.39 7.54 -1 12 4 13 50.10 7.99 -1 12 4 13 48.75 5.02 -1 12 4 13 64.61 6.58 -1 12 4 13 41.84 4.70 -1 12 4 13 59.14 6.87 -1 12 4 13 34.18 4.20 1 12 4 13 44.96 11.18 -1 12 4 13 45.67 4.78 -1 12 4 14 78.17 9.96 -1 12 4 14 85.10 7.98 -1 12 4 14 95.28 8.96 -1 12 4 14 92.43 8.83 -1 12 4 14 86.73 8.95 -1 12 4 14 98.60 9.48 -1 12 4 14 82.94 14.07 -1 12 4 14 92.37 8.55 -1 12 4 15 54.59 8.16 -1 12 4 15 50.71 5.20 -1 12 4 15 55.12 5.68 -1 12 4 15 57.09 5.99 -1 12 4 15 58.32 6.62 -1 12 4 15 61.23 6.43 -1 12 4 15 50.46 12.11 -1 12 4 15 55.09 5.55 -1 12 4 16 1.54 1.96 -1 12 4 16 -0.43 1.59 -1 12 4 16 1.84 7.97 -1 12 4 16 0.21 0.91 -1 12 4 17 13.67 5.09 -1 12 4 17 15.27 2.32 -1 12 4 17 17.82 2.63 -1 12 4 17 13.69 2.47 -1 12 4 17 9.36 2.71 -1 12 4 17 9.02 2.35 -1 12 4 17 17.88 10.94 -1 12 4 17 12.48 2.04 -1 12 4 18 2.63 1.20 -1 12 4 18 1.76 1.25 -1 12 4 18 3.98 1.56 -1 12 4 18 2.34 2.02 -1 12 4 18 3.15 1.78 -1 12 4 18 1.17 9.57 -1 12 4 18 3.28 1.26 -1 12 4 19 20.29 5.89 -1 12 4 19 22.98 2.94 -1 12 4 19 22.84 2.90 -1 12 4 19 22.23 3.29 -1 12 4 19 19.88 3.40 -1 12 4 20 9.45 5.02 -1 12 4 20 6.54 1.69 -1 12 4 20 7.64 1.60 -1 12 4 20 5.38 1.82 -1 12 4 20 6.34 2.15 -1 12 4 20 3.23 1.85 -1 12 4 20 12.45 10.90 -1 12 4 20 6.35 1.64 -1 12 4 21 4.64 4.93 -1 12 4 21 5.93 1.46 -1 12 4 21 3.67 1.24 -1 12 4 21 10.05 2.36 -1 12 4 21 3.02 1.91 -1 12 4 21 9.39 2.70 -1 12 4 22 18.00 6.55 -1 12 4 22 16.12 2.98 -1 12 4 22 14.77 2.63 -1 12 4 22 11.92 2.90 -1 12 4 22 14.68 11.19 -1 12 4 22 18.34 2.68 -1 12 4 23 19.31 2.93 -1 12 4 23 20.01 3.50 -1 12 4 23 13.45 11.25 -1 12 4 23 23.92 3.22 -1 12 4 24 9.29 2.08 -1 12 4 24 7.69 2.71 -1 12 4 24 6.25 9.90 -1 12 4 24 10.74 2.05 -1 12 5 0 82.60 10.04 -1 12 5 0 97.03 8.81 -1 12 5 0 72.70 7.22 1 12 5 0 114.90 10.22 -1 12 5 0 80.21 10.67 -1 12 5 0 134.40 12.03 1 12 5 0 76.54 11.75 -1 12 5 0 119.91 10.84 -1 12 5 1 27.67 6.29 -1 12 5 1 25.93 3.02 -1 12 5 1 36.52 4.37 1 12 5 1 17.76 2.39 -1 12 5 1 27.98 7.05 -1 12 5 1 15.15 2.49 -1 12 5 1 28.72 8.17 -1 12 5 1 16.06 2.44 -1 12 5 2 19.90 5.26 -1 12 5 2 22.06 2.67 -1 12 5 2 19.72 3.04 -1 12 5 2 21.99 2.70 -1 12 5 2 20.37 6.00 -1 12 5 2 22.83 3.05 -1 12 5 2 11.80 7.10 -1 12 5 2 23.22 3.06 -1 12 5 3 81.55 9.78 -1 12 5 3 76.54 7.12 -1 12 5 3 96.22 9.05 1 12 5 3 60.53 5.85 -1 12 5 3 66.59 9.05 -1 12 5 3 51.73 5.31 1 12 5 3 80.91 12.54 -1 12 5 3 57.36 5.80 -1 12 5 4 21.52 5.65 -1 12 5 4 20.87 2.60 -1 12 5 4 25.80 3.39 1 12 5 4 12.72 2.05 -1 12 5 4 17.27 5.50 -1 12 5 4 7.50 1.94 1 12 5 4 24.28 8.17 -1 12 5 4 11.22 2.02 -1 12 5 5 316.24 28.83 -1 12 5 5 300.40 25.49 -1 12 5 5 299.41 25.61 -1 12 5 5 277.94 23.70 -1 12 5 5 320.43 28.91 -1 12 5 5 309.31 26.34 -1 12 5 5 284.40 28.65 -1 12 5 5 263.09 22.56 -1 12 5 6 14.48 4.67 -1 12 5 6 11.69 2.25 -1 12 5 6 17.13 7.93 -1 12 5 6 12.12 2.06 -1 12 5 7 750.28 63.85 -1 12 5 7 700.23 58.21 -1 12 5 7 766.58 63.85 -1 12 5 7 685.67 57.09 -1 12 5 7 735.73 61.18 -1 12 5 7 813.15 71.65 -1 12 5 8 1.38 3.47 -1 12 5 8 0.16 0.78 -1 12 5 8 0.72 1.49 -1 12 5 8 0.72 1.14 -1 12 5 8 -0.05 3.38 -1 12 5 8 0.25 1.21 -1 12 5 9 10.35 4.22 -1 12 5 9 12.66 2.02 -1 12 5 9 13.99 2.56 -1 12 5 9 10.01 1.97 -1 12 5 9 13.23 4.24 -1 12 5 9 6.73 2.02 -1 12 5 9 11.26 8.54 -1 12 5 9 8.71 1.87 -1 12 5 10 96.04 10.97 -1 12 5 10 89.06 8.28 -1 12 5 10 94.53 8.97 -1 12 5 10 92.32 8.73 -1 12 5 10 103.26 10.78 -1 12 5 10 88.30 8.56 -1 12 5 10 83.00 14.51 -1 12 5 10 95.28 8.86 -1 12 5 11 10.33 4.47 -1 12 5 11 10.61 1.82 -1 12 5 11 9.89 2.04 -1 12 5 11 13.82 2.37 -1 12 5 11 6.00 2.91 -1 12 5 11 16.17 2.81 -1 12 5 11 9.45 8.85 -1 12 5 11 14.66 2.28 -1 12 5 12 43.40 7.08 -1 12 5 12 50.43 5.11 -1 12 5 12 46.64 5.06 -1 12 5 12 57.41 5.94 -1 12 5 12 45.77 5.96 -1 12 5 12 57.76 6.11 -1 12 5 12 47.37 12.43 -1 12 5 12 59.72 5.94 -1 12 5 13 4.54 3.80 -1 12 5 13 7.16 1.56 -1 12 5 13 2.97 1.44 1 12 5 13 13.46 2.31 -1 12 5 13 3.81 2.55 -1 12 5 13 17.67 2.88 1 12 5 13 3.67 8.43 -1 12 5 13 9.71 1.84 -1 12 5 14 143.60 14.91 -1 12 5 14 150.41 13.39 -1 12 5 14 129.98 11.70 -1 12 5 14 151.69 13.54 -1 12 5 14 144.12 13.52 -1 12 5 14 160.71 14.52 -1 12 5 14 132.89 19.07 -1 12 5 14 145.75 12.92 -1 12 5 15 51.67 7.93 -1 12 5 15 57.20 6.06 -1 12 5 15 57.47 6.64 -1 12 5 15 53.91 5.98 -1 12 5 15 50.61 12.30 -1 12 5 15 50.88 5.25 -1 12 5 16 22.96 5.68 -1 12 5 16 22.92 2.90 -1 12 5 16 27.22 3.31 -1 12 5 16 15.59 2.54 -1 12 5 16 26.41 4.16 -1 12 5 16 13.96 2.78 -1 12 5 16 24.04 11.32 -1 12 5 16 21.00 2.82 -1 12 5 17 107.62 12.39 -1 12 5 17 114.32 10.51 -1 12 5 17 114.26 10.42 -1 12 5 17 88.30 8.59 -1 12 5 17 128.35 12.29 -1 12 5 17 81.43 8.26 1 12 5 17 94.59 17.64 -1 12 5 17 102.73 9.49 -1 12 5 18 3.30 4.03 -1 12 5 18 3.88 1.28 -1 12 5 18 4.46 1.26 -1 12 5 18 3.13 1.55 -1 12 5 18 2.39 2.06 -1 12 5 18 3.92 2.02 -1 12 5 18 5.27 10.30 -1 12 5 18 3.55 1.35 -1 12 5 19 6.26 4.30 -1 12 5 19 5.28 1.53 -1 12 5 19 7.54 1.52 -1 12 5 19 3.60 1.69 -1 12 5 19 5.55 11.83 -1 12 5 20 6.37 4.69 -1 12 5 20 3.13 1.28 -1 12 5 20 3.08 1.14 -1 12 5 20 3.19 1.61 -1 12 5 20 2.95 1.80 -1 12 5 20 3.86 2.08 -1 12 5 20 4.65 12.44 -1 12 5 20 2.38 1.20 -1 12 5 21 65.02 9.99 -1 12 5 21 61.82 6.21 -1 12 5 21 66.01 6.40 -1 12 5 21 54.17 6.24 -1 12 5 21 60.94 6.39 -1 12 5 21 55.94 6.73 -1 12 5 21 68.63 18.13 -1 12 5 21 67.93 6.79 -1 12 5 22 5.33 1.67 -1 12 5 22 8.77 2.71 -1 12 5 22 8.84 12.56 -1 12 5 22 8.52 1.91 -1 12 5 23 3.50 1.55 -1 12 5 23 5.90 2.52 -1 12 5 23 0.88 9.51 -1 12 5 23 4.51 1.42 -1 12 6 0 12.49 5.16 -1 12 6 0 13.23 1.94 -1 12 6 0 10.66 2.33 -1 12 6 0 12.35 1.96 -1 12 6 0 8.52 5.57 -1 12 6 0 10.28 2.20 -1 12 6 0 14.30 6.87 -1 12 6 0 10.53 2.04 -1 12 6 1 100.00 11.79 -1 12 6 1 89.06 8.17 -1 12 6 1 101.28 9.42 -1 12 6 1 77.47 7.25 -1 12 6 1 83.64 11.10 -1 12 6 1 80.38 7.74 -1 12 6 1 95.63 13.32 -1 12 6 1 76.54 7.36 -1 12 6 2 324.21 29.42 -1 12 6 2 284.40 24.16 -1 12 6 2 310.53 26.43 -1 12 6 2 254.19 21.71 -1 12 6 2 303.08 28.29 -1 12 6 2 256.75 22.05 -1 12 6 2 282.13 28.18 -1 12 6 2 259.49 22.28 -1 12 6 3 8.08 4.55 -1 12 6 3 11.68 1.86 -1 12 6 3 4.30 1.65 1 12 6 3 22.25 2.81 -1 12 6 3 5.25 4.62 -1 12 6 3 33.96 3.94 1 12 6 3 6.44 6.40 -1 12 6 3 22.25 3.06 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12 6 11 6.12 1.59 -1 12 6 11 1.45 2.47 -1 12 6 11 7.67 2.20 -1 12 6 11 3.96 8.25 -1 12 6 11 4.42 1.45 -1 12 6 12 47.68 7.32 -1 12 6 12 53.46 5.43 -1 12 6 12 62.34 6.23 -1 12 6 12 43.68 4.78 -1 12 6 12 50.24 6.55 -1 12 6 12 42.22 5.00 -1 12 6 12 48.03 12.88 -1 12 6 12 46.61 4.88 -1 12 6 13 11.78 4.39 -1 12 6 13 17.54 2.47 -1 12 6 13 19.16 2.67 -1 12 6 13 16.18 2.57 -1 12 6 13 15.26 3.72 -1 12 6 13 17.05 3.01 -1 12 6 13 9.84 10.31 -1 12 6 13 13.51 2.19 -1 12 6 14 36.85 6.62 -1 12 6 14 38.40 4.22 -1 12 6 14 43.23 4.66 -1 12 6 14 30.66 3.81 -1 12 6 14 36.56 5.04 -1 12 6 14 26.89 3.89 -1 12 6 14 40.18 12.86 -1 12 6 14 30.47 3.60 -1 12 6 15 41.10 4.45 -1 12 6 15 53.35 5.39 -1 12 6 15 47.37 5.85 -1 12 6 15 24.81 3.64 1 12 6 15 47.13 14.09 -1 12 6 15 34.97 3.97 -1 12 6 16 79.68 9.96 -1 12 6 16 74.80 7.25 -1 12 6 16 74.50 7.06 -1 12 6 16 68.63 6.99 -1 12 6 16 84.98 8.87 -1 12 6 16 69.09 7.31 -1 12 6 16 50.10 17.16 -1 12 6 16 73.98 7.27 -1 12 6 17 51.50 7.67 -1 12 6 17 56.32 5.71 -1 12 6 17 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15 2 17 2.15 2.29 -1 15 2 17 9.51 2.60 -1 15 2 17 9.09 13.22 -1 15 2 17 7.89 1.79 -1 15 2 18 8.75 10.13 -1 15 2 18 7.17 1.71 -1 15 2 18 5.95 1.95 -1 15 2 18 4.29 1.89 -1 15 2 18 2.07 2.32 -1 15 2 18 3.21 1.90 -1 15 2 18 3.49 13.38 -1 15 2 18 5.35 1.50 -1 15 2 19 17.20 10.98 -1 15 2 19 16.72 2.52 -1 15 2 19 12.73 2.32 -1 15 2 19 15.28 2.89 -1 15 2 19 5.68 2.57 -1 15 2 19 16.22 3.36 -1 15 2 19 10.35 12.90 -1 15 2 19 14.48 2.33 -1 15 2 20 14.24 2.76 -1 15 2 20 16.80 3.42 -1 15 2 20 10.63 13.38 -1 15 2 20 18.15 2.76 -1 15 3 0 14.20 2.23 -1 15 3 0 13.46 4.01 -1 15 3 0 9.09 5.93 -1 15 3 0 12.23 2.51 -1 15 3 0 16.75 9.33 -1 15 3 0 13.56 2.53 -1 15 3 1 4.64 7.19 -1 15 3 1 2.71 1.25 -1 15 3 1 1.01 2.85 -1 15 3 1 3.56 1.64 -1 15 3 1 2.20 5.18 -1 15 3 1 3.92 1.87 -1 15 3 1 4.33 7.80 -1 15 3 1 3.84 1.69 -1 15 3 2 229.10 24.27 -1 15 3 2 237.25 20.48 -1 15 3 2 256.05 22.98 -1 15 3 2 248.37 21.46 -1 15 3 2 261.46 25.37 -1 15 3 2 253.78 21.97 -1 15 3 2 237.48 26.26 -1 15 3 2 222.29 19.41 -1 15 3 3 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22 7 0 6.83 12.45 -1 22 7 0 7.05 2.05 -1 22 7 0 5.82 2.92 -1 22 7 0 3.64 2.81 -1 22 7 1 1.59 12.87 -1 22 7 1 0.33 1.22 -1 22 7 1 0.47 2.11 -1 22 7 1 -0.46 2.31 -1 22 7 2 6.60 12.52 -1 22 7 2 10.30 2.26 -1 22 7 2 5.67 2.67 -1 22 7 2 8.73 3.04 -1 22 7 3 28.46 15.32 -1 22 7 3 42.32 4.92 -1 22 7 3 33.48 5.01 -1 22 7 3 26.93 4.57 -1 22 7 4 -2.70 11.08 -1 22 7 4 0.99 2.39 -1 22 8 0 2.09 12.35 -1 22 8 0 1.90 1.29 -1 22 8 0 1.27 2.15 -1 22 8 0 2.82 2.61 -1 22 8 1 0.26 12.75 -1 22 8 1 0.46 1.13 -1 22 8 1 -0.04 1.97 -1 22 8 1 -0.71 2.16 -1 23 0 0 0.05 10.82 -1 23 0 0 0.48 1.22 -1 23 0 0 -2.46 6.14 -1 23 0 0 -0.57 3.07 -1 23 0 1 14.25 12.31 -1 23 0 1 12.43 2.47 -1 23 0 1 11.06 6.98 -1 23 0 1 8.11 3.72 -1 23 0 2 0.95 12.00 -1 23 0 2 -0.20 1.28 -1 23 0 2 -0.54 5.57 -1 23 0 2 -1.90 3.19 -1 23 0 3 52.28 7.29 -1 23 1 0 0.94 11.56 -1 23 1 0 5.80 1.88 -1 23 1 0 2.17 5.32 -1 23 1 0 7.97 3.87 -1 23 1 0 3.47 7.05 -1 23 1 0 7.58 3.67 -1 23 1 0 5.53 11.64 -1 23 1 0 4.06 1.82 -1 23 1 1 3.09 11.91 -1 23 1 1 -0.17 1.22 -1 23 1 1 3.77 5.16 -1 23 1 1 0.37 3.16 -1 23 1 1 1.77 6.05 -1 23 1 1 2.34 3.45 -1 23 1 1 3.19 11.50 -1 23 1 1 0.18 1.33 -1 23 1 2 -4.83 12.53 -1 23 1 2 -0.62 1.22 -1 23 1 2 0.60 5.10 -1 23 1 2 -0.63 2.81 -1 23 1 2 0.64 3.34 -1 23 1 2 4.64 12.67 -1 23 1 3 21.06 4.60 -1 23 2 0 11.58 11.87 -1 23 2 0 7.18 1.99 -1 23 2 0 2.73 5.50 -1 23 2 0 10.47 3.78 -1 23 2 0 5.71 7.70 -1 23 2 0 12.11 4.54 -1 23 2 0 2.84 12.22 -1 23 2 0 8.29 2.36 -1 23 2 1 0.70 11.76 -1 23 2 1 -0.01 1.13 -1 23 2 1 0.68 5.11 -1 23 2 1 0.72 3.00 -1 23 2 1 0.05 3.23 -1 23 2 1 0.99 11.84 -1 23 2 1 0.54 1.48 -1 23 2 2 -5.12 12.12 -1 23 2 2 2.80 1.56 -1 23 2 2 1.97 4.98 -1 23 2 2 -0.05 2.66 -1 23 2 3 8.07 3.41 -1 23 3 0 11.19 13.40 -1 23 3 0 3.13 1.50 -1 23 3 0 6.28 5.61 -1 23 3 0 3.06 3.27 -1 23 3 0 0.75 3.52 -1 23 3 0 2.49 10.62 -1 23 3 1 4.99 13.26 -1 23 3 1 0.01 1.14 -1 23 3 1 1.15 4.64 -1 23 3 1 -0.49 2.82 -1 23 3 1 1.78 3.37 -1 23 3 2 7.56 13.52 -1 23 3 2 2.11 1.45 -1 23 3 2 0.96 3.96 -1 23 3 2 3.20 2.87 -1 23 3 3 0.03 2.47 -1 23 4 0 10.86 14.35 -1 23 4 0 13.91 2.60 -1 23 4 0 5.26 4.64 -1 23 4 0 16.36 4.15 -1 23 4 1 -1.89 14.83 -1 23 4 1 0.19 1.31 -1 23 4 1 1.14 3.45 -1 23 4 1 0.35 2.74 -1 23 4 2 5.41 15.59 -1 23 4 2 5.09 1.82 -1 23 4 2 2.27 3.66 -1 23 4 2 4.43 3.04 -1 23 5 0 62.40 18.47 -1 23 5 0 75.03 7.80 -1 23 5 0 48.04 7.42 -1 23 5 0 57.15 7.32 -1 23 5 1 10.05 12.75 -1 23 5 1 14.65 2.80 -1 23 5 1 7.21 3.78 -1 23 5 1 7.90 3.30 -1 23 5 2 1.95 12.26 -1 23 5 2 -1.38 2.37 -1 23 6 0 9.02 14.88 -1 23 6 0 5.42 2.16 -1 23 6 0 2.04 2.76 -1 23 6 0 5.47 2.90 -1 23 6 1 3.39 2.96 -1 23 6 1 2.71 2.70 -1 23 6 2 26.37 4.84 -1 0 0 0 ; _shelx_hkl_checksum 65281 _chemical_compound_source 'Sitting drop vapor diffusion'