####################################################################### # # 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_Veliks_1 _audit_block_doi 10.5517/ccdc.csd.cc266vx6 _database_code_depnum_ccdc_archive 'CCDC 2032388' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acs.joc.0c02561 2021 loop_ _audit_author_name _audit_author_address 'Anatoly Mishnev' ;Latvian Institute of Organic Synthesis Latvia ; _audit_update_record ; 2020-09-16 deposited with the CCDC. 2022-01-21 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H20 B F5 S' _chemical_formula_weight 362.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6445(2) _cell_length_b 8.1362(2) _cell_length_c 14.0288(3) _cell_angle_alpha 83.195(2) _cell_angle_beta 78.174(2) _cell_angle_gamma 88.118(2) _cell_volume 847.98(4) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 13430 _cell_measurement_theta_min 5.4670 _cell_measurement_theta_max 76.6520 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_F_000 376 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.15 _exptl_absorpt_coefficient_mu 2.133 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.65389 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 16033 _diffrn_reflns_av_unetI/netI 0.0220 _diffrn_reflns_av_R_equivalents 0.0371 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 5.476 _diffrn_reflns_theta_max 77.367 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.961 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 3467 _reflns_number_gt 3332 _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 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _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^)+(0.0717P)^2^+0.5412P] 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 3467 _refine_ls_number_parameters 221 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0456 _refine_ls_wR_factor_ref 0.1275 _refine_ls_wR_factor_gt 0.1204 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 S7 S 0.52371(5) 0.32545(5) 0.69004(3) 0.02444(14) Uani 1 1 d . . . . . F9 F 0.64120(17) 0.15930(16) 0.54588(8) 0.0421(3) Uani 1 1 d . . . . . F24 F 0.7736(2) -0.08923(18) 0.23490(11) 0.0550(4) Uani 1 1 d . . . . . F20 F 0.9724(2) -0.0707(3) 0.33132(15) 0.0801(6) Uani 1 1 d . . . . . F22 F 0.7342(2) 0.0943(3) 0.34365(14) 0.0766(6) Uani 1 1 d . . . . . F23 F 0.9546(3) 0.1279(2) 0.21070(12) 0.0826(6) Uani 1 1 d . . . . . C1 C 0.5175(2) 0.2922(2) 0.81815(12) 0.0224(3) Uani 1 1 d . . . . . C3 C 0.3645(2) 0.3308(2) 0.98058(13) 0.0232(3) Uani 1 1 d . . . . . C2 C 0.3685(2) 0.3548(2) 0.87932(13) 0.0229(3) Uani 1 1 d . . . . . C5 C 0.6494(2) 0.1824(2) 0.95430(13) 0.0232(3) Uani 1 1 d . . . . . C6 C 0.6568(2) 0.2082(2) 0.85398(12) 0.0233(3) Uani 1 1 d . . . . . H6 H 0.754216 0.169652 0.810826 0.028 Uiso 1 1 calc R U . . . C14 C 0.6854(2) 0.4819(2) 0.64100(13) 0.0282(4) Uani 1 1 d . . . . . C4 C 0.5017(2) 0.2431(2) 1.01807(12) 0.0234(3) Uani 1 1 d . . . . . C10 C 0.8025(3) 0.0918(2) 0.99071(14) 0.0305(4) Uani 1 1 d . . . . . H10A H 0.758981 -0.006725 1.032312 0.046 Uiso 1 1 calc R U . . . H10B H 0.855648 0.162030 1.027142 0.046 Uiso 1 1 calc R U . . . H10C H 0.890454 0.062542 0.935864 0.046 Uiso 1 1 calc R U . . . C12 C 0.2084(2) 0.3976(2) 1.05035(14) 0.0318(4) Uani 1 1 d . . . . . H12A H 0.153675 0.487949 1.016361 0.048 Uiso 1 1 calc R U . . . H12B H 0.249990 0.435762 1.103915 0.048 Uiso 1 1 calc R U . . . H12C H 0.122494 0.311546 1.075108 0.048 Uiso 1 1 calc R U . . . C8 C 0.6294(3) 0.1367(2) 0.64583(13) 0.0298(4) Uani 1 1 d . . . . . H8A H 0.747244 0.121344 0.661390 0.036 Uiso 1 1 calc R U . . . H8B H 0.557518 0.040722 0.675209 0.036 Uiso 1 1 calc R U . . . C11 C 0.4876(3) 0.2127(2) 1.12747(13) 0.0321(4) Uani 1 1 d . . . . . H11A H 0.494871 0.316174 1.152900 0.048 Uiso 1 1 calc R U . . . H11B H 0.583597 0.141182 1.141730 0.048 Uiso 1 1 calc R U . . . H11C H 0.375343 0.161386 1.157458 0.048 Uiso 1 1 calc R U . . . C13 C 0.2160(2) 0.4419(3) 0.83996(15) 0.0340(4) Uani 1 1 d . . . . . H13A H 0.236953 0.440477 0.770215 0.051 Uiso 1 1 calc R U . . . H13B H 0.208020 0.554463 0.854821 0.051 Uiso 1 1 calc R U . . . H13C H 0.106195 0.386259 0.869848 0.051 Uiso 1 1 calc R U . . . C19 C 0.6219(3) 0.6175(3) 0.58758(15) 0.0357(4) Uani 1 1 d . . . . . H19 H 0.504429 0.621248 0.578799 0.043 Uiso 1 1 calc R U . . . C17 C 0.9104(3) 0.7413(3) 0.56241(17) 0.0440(5) Uani 1 1 d . . . . . H17 H 0.986940 0.828999 0.535895 0.053 Uiso 1 1 calc R U . . . C15 C 0.8592(3) 0.4745(3) 0.65571(16) 0.0412(5) Uani 1 1 d . . . . . H15 H 0.899923 0.382747 0.691412 0.049 Uiso 1 1 calc R U . . . C18 C 0.7375(3) 0.7474(3) 0.54760(17) 0.0440(5) Uani 1 1 d . . . . . H18 H 0.698174 0.838477 0.510798 0.053 Uiso 1 1 calc R U . . . C16 C 0.9711(3) 0.6062(3) 0.61629(18) 0.0494(6) Uani 1 1 d . . . . . H16 H 1.087887 0.603866 0.626101 0.059 Uiso 1 1 calc R U . . . B21 B 0.8591(3) 0.0170(3) 0.28042(15) 0.0278(4) 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 S7 0.0234(2) 0.0281(2) 0.0217(2) -0.00142(16) -0.00569(16) 0.00200(16) F9 0.0551(7) 0.0467(7) 0.0251(6) -0.0076(5) -0.0081(5) 0.0040(6) F24 0.0596(9) 0.0549(8) 0.0553(8) -0.0144(7) -0.0150(7) -0.0200(7) F20 0.0603(10) 0.0891(13) 0.0977(14) 0.0120(10) -0.0470(10) 0.0144(9) F22 0.0511(9) 0.1043(14) 0.0793(12) -0.0538(11) -0.0021(8) 0.0155(9) F23 0.1195(15) 0.0768(11) 0.0446(8) 0.0048(8) 0.0019(9) -0.0602(11) C1 0.0232(8) 0.0219(8) 0.0217(8) -0.0024(6) -0.0040(6) 0.0001(6) C3 0.0213(8) 0.0203(7) 0.0266(8) -0.0031(6) -0.0006(6) -0.0027(6) C2 0.0203(8) 0.0200(8) 0.0277(8) -0.0017(6) -0.0040(6) 0.0009(6) C5 0.0238(8) 0.0193(7) 0.0277(8) -0.0019(6) -0.0086(6) 0.0003(6) C6 0.0208(8) 0.0224(8) 0.0264(8) -0.0050(6) -0.0036(6) 0.0030(6) C14 0.0326(9) 0.0294(9) 0.0218(8) -0.0017(7) -0.0044(7) -0.0007(7) C4 0.0267(8) 0.0191(8) 0.0242(8) -0.0024(6) -0.0045(6) -0.0043(6) C10 0.0312(9) 0.0303(9) 0.0329(9) -0.0033(7) -0.0145(7) 0.0061(7) C12 0.0271(9) 0.0340(10) 0.0315(9) -0.0066(8) 0.0023(7) 0.0015(7) C8 0.0348(9) 0.0314(9) 0.0231(8) -0.0063(7) -0.0041(7) 0.0026(7) C11 0.0395(10) 0.0327(10) 0.0245(9) -0.0032(7) -0.0068(7) -0.0026(8) C13 0.0252(9) 0.0411(11) 0.0349(10) -0.0038(8) -0.0066(7) 0.0123(8) C19 0.0389(10) 0.0335(10) 0.0332(10) 0.0004(8) -0.0069(8) 0.0032(8) C17 0.0543(13) 0.0369(11) 0.0386(11) 0.0001(9) -0.0047(10) -0.0143(9) C15 0.0362(10) 0.0447(12) 0.0416(11) 0.0105(9) -0.0134(9) -0.0072(9) C18 0.0581(14) 0.0296(10) 0.0410(12) 0.0038(9) -0.0065(10) -0.0009(9) C16 0.0435(12) 0.0562(14) 0.0479(13) 0.0078(11) -0.0135(10) -0.0182(10) B21 0.0266(9) 0.0321(10) 0.0242(9) -0.0022(8) -0.0041(7) -0.0021(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 S7 C1 1.7765(17) . ? S7 C14 1.7797(19) . ? S7 C8 1.8264(18) . ? F9 C8 1.377(2) . ? F24 B21 1.386(2) . ? F20 B21 1.364(3) . ? F22 B21 1.356(3) . ? F23 B21 1.358(2) . ? C1 C6 1.394(2) . ? C1 C2 1.399(2) . ? C3 C2 1.405(2) . ? C3 C4 1.405(2) . ? C3 C12 1.511(2) . ? C2 C13 1.511(2) . ? C5 C6 1.388(2) . ? C5 C4 1.405(2) . ? C5 C10 1.508(2) . ? C6 H6 0.9300 . ? C14 C15 1.384(3) . ? C14 C19 1.390(3) . ? C4 C11 1.507(2) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C19 C18 1.389(3) . ? C19 H19 0.9300 . ? C17 C18 1.378(4) . ? C17 C16 1.381(3) . ? C17 H17 0.9300 . ? C15 C16 1.383(3) . ? C15 H15 0.9300 . ? C18 H18 0.9300 . ? C16 H16 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S7 C14 106.49(8) . . ? C1 S7 C8 103.30(8) . . ? C14 S7 C8 104.19(9) . . ? C6 C1 C2 122.74(15) . . ? C6 C1 S7 120.44(13) . . ? C2 C1 S7 116.81(13) . . ? C2 C3 C4 121.05(15) . . ? C2 C3 C12 119.45(15) . . ? C4 C3 C12 119.50(16) . . ? C1 C2 C3 116.93(15) . . ? C1 C2 C13 122.36(16) . . ? C3 C2 C13 120.70(15) . . ? C6 C5 C4 119.15(15) . . ? C6 C5 C10 118.47(15) . . ? C4 C5 C10 122.38(16) . . ? C5 C6 C1 119.75(15) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? C15 C14 C19 121.62(18) . . ? C15 C14 S7 124.00(15) . . ? C19 C14 S7 114.36(15) . . ? C5 C4 C3 120.34(15) . . ? C5 C4 C11 120.33(16) . . ? C3 C4 C11 119.33(15) . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C3 C12 H12A 109.5 . . ? C3 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C3 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? F9 C8 S7 105.17(12) . . ? F9 C8 H8A 110.7 . . ? S7 C8 H8A 110.7 . . ? F9 C8 H8B 110.7 . . ? S7 C8 H8B 110.7 . . ? H8A C8 H8B 108.8 . . ? C4 C11 H11A 109.5 . . ? C4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C2 C13 H13A 109.5 . . ? C2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C18 C19 C14 118.6(2) . . ? C18 C19 H19 120.7 . . ? C14 C19 H19 120.7 . . ? C18 C17 C16 120.6(2) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C16 C15 C14 118.7(2) . . ? C16 C15 H15 120.7 . . ? C14 C15 H15 120.7 . . ? C17 C18 C19 120.1(2) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C17 C16 C15 120.4(2) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? F22 B21 F23 111.2(2) . . ? F22 B21 F20 109.12(19) . . ? F23 B21 F20 109.21(19) . . ? F22 B21 F24 108.73(17) . . ? F23 B21 F24 108.74(17) . . ? F20 B21 F24 109.88(18) . . ? _refine_diff_density_max 0.468 _refine_diff_density_min -0.457 _refine_diff_density_rms 0.071 _shelx_res_file ; TITL veliks_1_a.res in P-1 Veliks_1.res created by SHELXL-2017/1 at 18:18:39 on 29-Oct-2018 REM Old TITL Veliks_1 in P-1 REM SHELXT solution in P-1 REM R1 0.234, Rweak 0.020, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C17 B F5 S CELL 1.54184 7.6445 8.1362 14.0288 83.195 78.174 88.118 ZERR 2 0.0002 0.0002 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H B F S UNIT 34 40 2 10 2 L.S. 4 PLAN 10 BOND $H LIST 6 fmap 2 ACTA bond $H REM REM REM WGHT 0.071700 0.541200 FVAR 0.83946 S7 5 0.523709 0.325448 0.690044 11.00000 0.02340 0.02814 = 0.02175 -0.00142 -0.00569 0.00200 F9 4 0.641201 0.159299 0.545882 11.00000 0.05510 0.04668 = 0.02507 -0.00765 -0.00811 0.00405 F24 4 0.773570 -0.089234 0.234899 11.00000 0.05963 0.05487 = 0.05532 -0.01436 -0.01497 -0.01996 F20 4 0.972444 -0.070687 0.331321 11.00000 0.06029 0.08912 = 0.09766 0.01197 -0.04699 0.01436 F22 4 0.734210 0.094262 0.343652 11.00000 0.05110 0.10426 = 0.07925 -0.05383 -0.00205 0.01551 F23 4 0.954564 0.127896 0.210698 11.00000 0.11946 0.07677 = 0.04457 0.00478 0.00192 -0.06019 C1 1 0.517487 0.292208 0.818152 11.00000 0.02319 0.02195 = 0.02175 -0.00235 -0.00402 0.00014 C3 1 0.364510 0.330774 0.980579 11.00000 0.02126 0.02033 = 0.02660 -0.00305 -0.00064 -0.00266 C2 1 0.368540 0.354795 0.879315 11.00000 0.02029 0.02002 = 0.02769 -0.00166 -0.00403 0.00086 C5 1 0.649446 0.182436 0.954303 11.00000 0.02383 0.01933 = 0.02768 -0.00194 -0.00856 0.00026 C6 1 0.656762 0.208239 0.853980 11.00000 0.02080 0.02244 = 0.02642 -0.00501 -0.00359 0.00304 AFIX 43 H6 2 0.754216 0.169652 0.810826 11.00000 -1.20000 AFIX 0 C14 1 0.685361 0.481862 0.640998 11.00000 0.03264 0.02936 = 0.02183 -0.00172 -0.00441 -0.00068 C4 1 0.501719 0.243050 1.018072 11.00000 0.02672 0.01915 = 0.02423 -0.00240 -0.00452 -0.00427 C10 1 0.802533 0.091845 0.990711 11.00000 0.03117 0.03034 = 0.03289 -0.00331 -0.01447 0.00610 AFIX 137 H10A 2 0.758981 -0.006725 1.032312 11.00000 -1.50000 H10B 2 0.855648 0.162030 1.027142 11.00000 -1.50000 H10C 2 0.890454 0.062542 0.935864 11.00000 -1.50000 AFIX 0 C12 1 0.208447 0.397596 1.050348 11.00000 0.02709 0.03398 = 0.03150 -0.00660 0.00229 0.00154 AFIX 137 H12A 2 0.153675 0.487949 1.016361 11.00000 -1.50000 H12B 2 0.249990 0.435762 1.103915 11.00000 -1.50000 H12C 2 0.122494 0.311546 1.075108 11.00000 -1.50000 AFIX 0 C8 1 0.629447 0.136685 0.645826 11.00000 0.03480 0.03139 = 0.02314 -0.00631 -0.00411 0.00259 AFIX 23 H8A 2 0.747244 0.121344 0.661390 11.00000 -1.20000 H8B 2 0.557518 0.040722 0.675209 11.00000 -1.20000 AFIX 0 C11 1 0.487601 0.212692 1.127472 11.00000 0.03948 0.03269 = 0.02445 -0.00317 -0.00682 -0.00258 AFIX 137 H11A 2 0.494871 0.316174 1.152900 11.00000 -1.50000 H11B 2 0.583597 0.141182 1.141730 11.00000 -1.50000 H11C 2 0.375343 0.161386 1.157458 11.00000 -1.50000 AFIX 0 C13 1 0.216019 0.441946 0.839961 11.00000 0.02522 0.04106 = 0.03494 -0.00376 -0.00659 0.01228 AFIX 137 H13A 2 0.236953 0.440477 0.770215 11.00000 -1.50000 H13B 2 0.208020 0.554463 0.854821 11.00000 -1.50000 H13C 2 0.106195 0.386259 0.869848 11.00000 -1.50000 AFIX 0 C19 1 0.621879 0.617516 0.587582 11.00000 0.03895 0.03353 = 0.03317 0.00041 -0.00695 0.00321 AFIX 43 H19 2 0.504429 0.621248 0.578799 11.00000 -1.20000 AFIX 0 C17 1 0.910406 0.741321 0.562414 11.00000 0.05434 0.03686 = 0.03863 0.00007 -0.00475 -0.01431 AFIX 43 H17 2 0.986940 0.828999 0.535895 11.00000 -1.20000 AFIX 0 C15 1 0.859199 0.474488 0.655715 11.00000 0.03623 0.04469 = 0.04161 0.01047 -0.01336 -0.00723 AFIX 43 H15 2 0.899923 0.382747 0.691412 11.00000 -1.20000 AFIX 0 C18 1 0.737511 0.747361 0.547604 11.00000 0.05814 0.02955 = 0.04099 0.00382 -0.00647 -0.00095 AFIX 43 H18 2 0.698174 0.838477 0.510798 11.00000 -1.20000 AFIX 0 C16 1 0.971107 0.606235 0.616287 11.00000 0.04354 0.05624 = 0.04793 0.00783 -0.01352 -0.01820 AFIX 43 H16 2 1.087887 0.603866 0.626101 11.00000 -1.20000 AFIX 0 B21 3 0.859145 0.017019 0.280419 11.00000 0.02656 0.03206 = 0.02417 -0.00218 -0.00407 -0.00212 HKLF 4 REM veliks_1_a.res in P-1 REM R1 = 0.0456 for 3332 Fo > 4sig(Fo) and 0.0485 for all 3467 data REM 221 parameters refined using 0 restraints END WGHT 0.0709 0.5526 REM Highest difference peak 0.468, deepest hole -0.457, 1-sigma level 0.071 Q1 1 1.0314 0.0692 0.2380 11.00000 0.05 0.47 Q2 1 0.7760 0.1579 0.2858 11.00000 0.05 0.34 Q3 1 0.5786 0.2289 0.6611 11.00000 0.05 0.28 Q4 1 0.8926 -0.0326 0.3722 11.00000 0.05 0.27 Q5 1 0.8864 0.1567 0.2426 11.00000 0.05 0.26 Q6 1 0.9450 -0.1734 0.3191 11.00000 0.05 0.26 Q7 1 0.8185 0.0761 0.3685 11.00000 0.05 0.24 Q8 1 0.9107 -0.1328 0.2074 11.00000 0.05 0.22 Q9 1 0.4593 0.3583 0.8445 11.00000 0.05 0.22 Q10 1 0.8486 -0.1691 0.2578 11.00000 0.05 0.21 ; _shelx_res_checksum 35057 _shelx_hkl_file ; 0 0 2 78.94 2.52 0 0 -2 80.71 2.70 0 0 -3 1887.58 40.64 0 0 3 1674.97 40.10 0 0 4 224.45 6.66 0 0 -4 226.08 6.99 0 0 5 138.51 5.07 0 0 5 152.10 5.57 0 0 -5 134.07 5.35 0 0 6 1711.34 39.50 0 0 6 1654.55 37.55 0 0 -6 1660.76 41.58 0 0 -6 1600.42 40.15 0 0 6 1589.93 39.36 0 0 6 1722.57 40.21 0 0 -7 78.72 4.43 0 0 7 81.74 4.13 0 0 7 78.03 3.56 0 0 7 89.32 4.59 0 0 7 79.51 4.12 0 0 7 77.07 2.79 0 0 -8 143.21 6.81 0 0 8 143.10 6.38 0 0 8 140.64 5.55 0 0 8 143.86 6.51 0 0 8 146.82 4.62 0 0 8 153.23 6.80 0 0 9 675.21 16.40 0 0 9 634.39 19.41 0 0 -9 679.72 15.91 0 0 9 617.17 17.61 0 0 9 692.59 19.57 0 0 9 706.20 19.96 0 0 9 598.92 16.06 0 0 9 673.91 16.25 0 0 -10 145.42 4.61 0 0 10 157.38 7.41 0 0 10 134.24 4.68 0 0 10 130.26 5.76 0 0 10 153.29 5.11 0 0 10 147.07 5.26 0 0 10 149.90 7.39 0 0 11 36.91 3.54 0 0 11 25.80 2.32 0 0 11 36.97 3.50 0 0 11 34.08 2.17 0 0 -11 35.39 1.91 0 0 11 33.05 2.26 0 0 12 83.44 3.95 0 0 12 80.88 3.72 0 0 -12 88.81 3.41 0 0 12 81.55 5.48 0 0 -13 29.30 1.76 0 0 13 25.44 2.05 0 0 -13 30.25 4.54 0 0 13 27.54 2.10 0 0 13 28.15 2.02 0 0 -14 0.36 0.32 0 0 14 0.40 0.36 0 0 14 0.69 0.43 0 0 14 0.06 0.42 0 0 15 9.74 1.09 0 0 -15 11.13 0.92 0 0 -16 16.81 0.93 0 0 16 18.61 1.26 0 0 16 17.13 1.17 0 0 17 7.84 0.61 0 -1 16 0.53 0.28 0 1 -16 0.53 0.22 0 -1 15 104.22 4.00 0 1 -15 116.94 3.73 0 1 -14 9.79 0.96 0 -1 14 8.42 1.13 0 -1 14 8.15 1.08 0 1 -13 37.63 4.99 0 1 -13 31.18 4.79 0 -1 13 38.16 2.52 0 -1 12 22.85 2.42 0 -1 12 24.98 2.01 0 -1 12 22.29 1.66 0 1 -12 26.31 1.71 0 1 -12 21.21 3.15 0 -1 12 25.06 1.86 0 1 -12 20.33 3.76 0 1 -11 19.94 1.44 0 -1 11 19.05 2.26 0 -1 11 17.20 1.48 0 -1 11 20.81 1.63 0 1 -11 18.96 3.50 0 -1 10 63.76 4.22 0 -1 10 56.05 2.84 0 1 -10 63.12 5.95 0 -1 10 65.18 4.18 0 1 -10 64.96 2.73 0 -1 10 63.45 2.92 0 -1 9 206.27 6.70 0 -1 9 227.04 8.67 0 1 -9 230.01 6.42 0 -1 9 224.91 6.64 0 -1 9 227.62 8.59 0 -1 8 3.11 0.87 0 -1 8 5.50 0.68 0 -1 8 5.21 1.09 0 1 -8 5.98 0.66 0 -1 8 5.52 1.22 0 -1 8 6.88 1.36 0 -1 8 3.85 0.92 0 -1 8 4.15 0.67 0 -1 7 992.22 22.54 0 -1 7 1023.72 25.57 0 -1 7 944.30 22.75 0 -1 7 1000.52 24.92 0 -1 7 961.21 25.30 0 -1 7 1000.80 24.85 0 -1 6 134.43 5.35 0 -1 6 142.20 4.05 0 -1 6 136.38 5.29 0 -1 6 139.08 5.67 0 -1 6 143.56 5.72 0 -1 6 126.44 6.07 0 -1 5 263.04 8.12 0 -1 5 291.32 8.69 0 -1 5 286.25 8.64 0 -1 5 267.91 8.24 0 -1 5 275.46 9.49 0 -1 4 36.37 2.11 0 -1 4 33.60 2.02 0 1 -4 39.47 1.56 0 -1 4 34.02 1.87 0 1 -3 430.82 10.57 0 -1 3 395.30 10.67 0 -1 3 428.59 10.83 0 -1 3 407.69 10.36 0 -1 2 413.40 9.96 0 1 -2 383.21 10.57 0 -1 2 398.86 9.61 0 1 -1 978.48 22.54 0 1 -1 953.19 22.78 0 -1 1 983.72 22.12 0 1 0 110.22 2.75 0 -1 0 112.61 3.90 0 -1 0 102.79 2.63 0 1 1 633.26 14.82 0 -1 -1 659.80 15.86 0 1 2 122.28 3.45 0 -1 -2 128.95 3.63 0 1 2 121.87 3.37 0 1 2 132.35 3.74 0 -1 -2 123.19 4.60 0 1 3 436.65 10.19 0 1 3 361.44 10.40 0 1 3 436.78 10.30 0 1 3 476.66 11.30 0 1 3 389.20 9.46 0 -1 -3 490.35 11.90 0 1 4 3218.70 70.41 0 1 4 2856.02 69.43 0 1 4 3165.83 70.48 0 -1 -4 3778.69 72.46 0 1 4 3534.29 71.73 0 1 4 3115.32 69.91 0 1 5 243.33 6.88 0 1 5 213.19 5.86 0 -1 -5 236.46 7.99 0 1 5 209.74 5.42 0 1 5 226.37 6.89 0 1 5 242.85 7.87 0 1 6 176.14 5.97 0 1 6 161.12 5.95 0 -1 -6 171.93 6.95 0 1 6 169.12 4.79 0 1 7 138.66 5.76 0 1 7 125.58 4.48 0 1 7 145.08 4.44 0 -1 -7 141.48 6.56 0 1 7 159.31 6.75 0 1 7 151.41 5.78 0 1 8 10.82 1.59 0 -1 -8 13.14 1.98 0 1 8 12.72 1.09 0 1 8 12.81 1.68 0 1 8 10.66 1.06 0 1 8 13.14 1.64 0 1 8 15.31 2.07 0 1 9 227.22 9.34 0 -1 -9 203.40 10.59 0 1 9 200.67 6.38 0 -1 -9 206.75 5.69 0 -1 -9 200.55 9.18 0 1 9 217.30 6.26 0 1 9 209.26 8.19 0 1 9 197.37 8.23 0 1 9 199.95 6.31 0 1 9 172.83 6.14 0 -1 -10 26.56 3.22 0 -1 -10 31.11 4.18 0 1 10 26.98 1.58 0 1 10 28.99 2.85 0 -1 -10 27.16 1.55 0 1 10 27.74 1.96 0 1 10 36.85 3.62 0 1 10 31.94 1.99 0 1 10 29.52 1.97 0 -1 -11 42.45 5.24 0 1 11 38.97 1.96 0 1 11 41.39 4.00 0 -1 -11 37.10 3.95 0 -1 -11 43.26 2.06 0 1 11 37.15 3.38 0 1 11 38.93 2.48 0 1 11 37.41 2.47 0 1 11 42.65 2.47 0 -1 -12 72.10 5.34 0 1 12 79.90 5.73 0 1 12 75.80 3.73 0 -1 -12 72.71 2.98 0 1 12 75.50 3.57 0 1 12 68.76 3.59 0 1 13 10.71 2.07 0 1 13 12.34 1.41 0 1 13 13.33 1.39 0 1 13 12.45 1.47 0 -1 -13 13.53 1.13 0 1 14 157.88 5.86 0 1 14 176.18 6.17 0 -1 -14 177.66 5.26 0 1 14 176.10 6.02 0 1 15 6.06 0.86 0 -1 -15 4.94 0.59 0 1 15 5.46 0.83 0 1 15 5.59 0.87 0 1 16 60.06 2.41 0 1 16 59.48 2.46 0 1 16 59.36 2.46 0 1 17 6.49 0.54 0 2 -16 59.26 1.98 0 2 -15 0.43 0.31 0 -2 15 1.45 0.42 0 -2 14 98.75 4.05 0 2 -14 104.96 3.71 0 -2 13 17.14 1.38 0 -2 13 20.29 1.76 0 2 -13 22.49 1.57 0 2 -12 16.59 3.33 0 2 -12 21.78 1.59 0 2 -12 19.13 3.69 0 -2 12 16.78 2.25 0 -2 12 17.93 1.55 0 2 -11 259.70 7.49 0 2 -11 249.47 13.28 0 -2 11 233.24 7.73 0 -2 11 247.96 10.08 0 2 -11 230.94 11.05 0 2 -11 256.81 13.78 0 -2 11 256.27 10.99 0 2 -10 5.27 1.78 0 -2 10 5.61 0.94 0 2 -10 6.88 1.70 0 -2 10 7.70 1.69 0 -2 10 5.77 1.35 0 2 -10 6.48 0.84 0 2 -9 340.35 13.56 0 -2 9 391.47 13.16 0 -2 9 381.35 13.53 0 2 -9 387.27 10.07 0 -2 9 353.21 10.50 0 2 -9 400.95 16.09 0 -2 9 382.37 10.19 0 2 -8 161.82 8.93 0 2 -8 144.89 7.45 0 -2 8 138.36 7.53 0 -2 8 154.59 5.38 0 -2 8 166.92 7.30 0 -2 8 171.60 7.54 0 -2 8 168.25 5.06 0 -2 7 249.68 7.87 0 -2 7 254.13 7.41 0 2 -7 271.25 11.28 0 2 -7 253.80 9.75 0 -2 7 269.87 9.46 0 -2 7 275.33 9.57 0 -2 7 254.03 6.94 0 -2 6 243.39 6.69 0 -2 6 229.40 6.16 0 -2 6 219.40 6.91 0 -2 6 248.75 8.39 0 -2 6 197.11 9.44 0 2 -6 216.57 8.41 0 2 -6 233.53 9.76 0 -2 6 238.76 8.24 0 -2 5 562.57 14.64 0 -2 5 587.71 13.97 0 2 -5 605.08 17.70 0 2 -5 566.15 16.40 0 -2 5 607.80 16.11 0 2 -5 643.11 15.36 0 -2 5 591.93 15.95 0 -2 5 547.84 18.23 0 -2 5 604.63 14.48 0 2 -4 0.50 0.38 0 2 -4 0.52 0.39 0 2 -4 1.43 0.68 0 -2 4 0.39 0.19 0 -2 4 2.03 0.82 0 -2 4 0.61 0.32 0 -2 4 0.58 0.34 0 -2 3 7.56 0.85 0 2 -3 6.98 1.06 0 -2 3 6.56 0.50 0 -2 3 7.97 0.88 0 2 -3 6.82 0.96 0 2 -3 6.94 1.11 0 -2 3 8.42 1.49 0 2 -2 58.31 3.08 0 -2 2 63.41 2.42 0 2 -2 61.74 2.89 0 -2 1 0.90 0.61 0 2 -1 1.94 0.39 0 -2 1 1.16 0.25 0 2 -1 0.62 0.32 0 2 0 429.57 9.76 0 2 0 420.25 10.55 0 -2 -1 559.60 14.42 0 2 1 565.10 13.07 0 2 1 556.25 11.91 0 2 1 544.52 12.56 0 -2 -2 2450.71 55.27 0 -2 -2 2532.02 56.29 0 2 2 2469.29 54.84 0 2 2 2422.40 55.63 0 2 2 2363.08 54.30 0 2 2 2510.02 56.36 0 2 3 3278.32 69.31 0 -2 -3 3259.04 70.12 0 2 3 3343.86 70.96 0 2 3 3329.80 71.44 0 2 3 3447.87 69.99 0 -2 -3 3516.56 73.29 0 2 3 3272.71 70.71 0 -2 -3 3419.42 70.41 0 2 4 473.53 14.60 0 -2 -4 541.30 13.49 0 -2 -4 563.12 13.97 0 2 4 538.71 13.35 0 -2 -4 573.27 16.43 0 2 4 522.04 13.04 0 2 4 602.96 14.13 0 2 5 1279.30 29.63 0 2 5 1227.58 28.85 0 -2 -5 1275.62 29.51 0 -2 -5 1338.80 32.10 0 2 5 1194.07 28.47 0 2 6 139.29 5.14 0 2 6 144.20 5.62 0 2 6 124.38 4.71 0 -2 -6 136.59 5.42 0 -2 -6 138.33 6.78 0 2 6 141.74 4.92 0 -2 -7 1325.88 32.90 0 -2 -7 1320.32 35.14 0 2 7 1334.13 33.14 0 2 7 1292.98 31.86 0 2 7 1301.14 32.37 0 2 8 256.42 9.10 0 2 8 250.77 8.68 0 2 8 302.42 10.98 0 2 8 264.17 7.67 0 -2 -8 263.58 11.11 0 2 8 272.62 9.79 0 2 8 293.47 7.74 0 -2 -8 248.60 9.38 0 2 9 54.24 2.82 0 -2 -9 59.27 4.03 0 2 9 59.95 2.83 0 -2 -9 56.08 2.22 0 2 9 56.24 3.74 0 2 9 60.05 3.59 0 -2 -9 61.11 5.00 0 2 9 59.62 4.58 0 2 9 56.34 2.42 0 2 9 57.08 2.86 0 2 10 150.45 7.97 0 2 10 150.00 4.63 0 2 10 133.21 5.17 0 2 10 144.92 5.19 0 -2 -10 135.76 4.31 0 -2 -10 134.71 8.01 0 -2 -10 134.61 6.79 0 2 10 127.87 5.12 0 2 11 49.56 2.25 0 -2 -11 39.12 4.27 0 -2 -11 38.58 3.52 0 -2 -11 41.05 5.25 0 2 11 38.24 2.55 0 2 11 36.01 2.48 0 2 11 43.00 4.26 0 -2 -11 42.59 2.01 0 2 11 39.11 2.48 0 2 12 81.09 3.15 0 2 12 80.09 3.89 0 2 12 74.62 3.77 0 -2 -12 72.61 7.22 0 -2 -12 78.63 3.04 0 2 13 77.91 5.80 0 2 13 73.55 3.72 0 -2 -13 77.02 7.57 0 2 13 78.49 2.95 0 -2 -13 76.25 2.90 0 2 13 73.57 3.66 0 2 14 16.73 1.45 0 2 14 20.07 1.71 0 2 15 3.91 0.67 0 2 15 4.64 0.79 0 2 16 63.10 2.46 0 2 16 69.98 2.69 0 -3 15 24.33 1.27 0 3 -15 32.22 1.44 0 3 -14 168.70 4.73 0 -3 14 118.83 4.62 0 3 -13 17.71 1.36 0 -3 13 19.13 1.64 0 3 -12 20.75 1.56 0 -3 12 17.33 1.53 0 3 -11 17.00 3.24 0 -3 11 18.14 2.53 0 3 -11 17.81 3.51 0 -3 11 19.00 1.70 0 3 -11 21.22 1.62 0 -3 10 181.55 6.37 0 3 -10 162.11 8.73 0 3 -10 177.69 5.81 0 -3 10 179.46 8.62 0 -3 10 178.50 8.60 0 3 -10 170.01 10.87 0 3 -10 179.39 10.70 0 -3 9 329.37 12.43 0 -3 9 333.91 12.38 0 3 -9 313.20 15.03 0 3 -9 314.29 14.45 0 3 -9 304.85 12.63 0 -3 9 330.61 9.76 0 3 -9 325.13 9.07 0 3 -8 4.09 1.52 0 -3 8 3.45 1.11 0 3 -8 3.72 1.38 0 -3 8 4.13 1.46 0 3 -8 4.13 1.23 0 -3 8 5.83 1.38 0 -3 7 202.69 8.14 0 3 -7 186.60 9.59 0 3 -7 189.83 9.97 0 3 -7 193.07 8.57 0 -3 7 174.01 9.63 0 -3 7 195.64 6.30 0 -3 6 114.86 7.57 0 3 -6 136.74 6.54 0 3 -6 124.43 7.14 0 -3 6 149.61 6.20 0 -3 5 374.55 11.14 0 3 -5 358.03 11.93 0 3 -5 352.92 12.85 0 3 -5 380.70 11.71 0 3 -4 20.94 2.07 0 3 -4 19.48 2.17 0 -3 4 20.13 1.30 0 3 -4 19.11 2.24 0 -3 4 20.34 1.71 0 -3 4 17.74 2.68 0 3 -3 326.90 11.84 0 3 -3 339.30 9.89 0 3 -3 370.82 11.17 0 -3 3 330.06 13.22 0 -3 3 368.91 9.19 0 -3 3 373.76 10.00 0 -3 2 57.06 2.40 0 3 -2 54.43 3.20 0 -3 2 56.66 2.11 0 3 -2 55.77 2.62 0 3 -1 9.51 1.64 0 3 -1 11.25 1.38 0 3 -1 12.09 1.12 0 -3 1 12.30 0.82 0 -3 1 9.00 1.67 0 3 0 49.20 2.96 0 3 0 55.55 2.60 0 3 0 43.09 3.51 0 3 0 48.68 3.04 0 -3 0 48.53 3.72 0 3 1 135.15 5.36 0 3 1 134.19 5.60 0 -3 -1 139.52 6.20 0 3 1 134.42 4.75 0 3 2 183.40 4.91 0 3 2 209.90 7.48 0 3 2 203.32 6.39 0 -3 -2 172.32 4.59 0 3 2 155.00 7.53 0 -3 -2 200.28 7.22 0 3 2 194.25 7.03 0 3 2 183.87 5.80 0 3 3 540.41 13.11 0 3 3 558.90 13.36 0 3 3 523.76 11.91 0 -3 -3 515.25 15.96 0 3 3 537.25 14.36 0 -3 -3 544.51 13.74 0 -3 -4 10.49 1.14 0 3 4 9.83 1.69 0 3 4 9.89 1.05 0 3 4 11.06 1.35 0 3 4 8.64 0.70 0 3 4 11.91 1.39 0 3 4 10.40 1.54 0 -3 -4 9.56 1.17 0 -3 -4 11.70 2.02 0 -3 -5 68.10 4.90 0 -3 -5 57.38 2.90 0 3 5 56.79 3.88 0 3 5 61.09 3.05 0 3 5 54.47 2.38 0 3 5 60.62 3.64 0 -3 -5 59.69 3.06 0 3 6 257.70 7.86 0 3 6 288.44 10.04 0 3 6 285.22 8.95 0 3 6 269.18 9.61 0 -3 -6 274.43 8.74 0 -3 -6 267.07 11.32 0 3 7 378.76 11.76 0 -3 -7 373.65 11.41 0 -3 -7 401.00 14.72 0 3 7 352.75 10.57 0 3 7 367.46 11.26 0 3 8 312.86 10.22 0 -3 -8 355.01 14.07 0 3 8 363.67 9.14 0 -3 -8 339.70 11.06 0 3 8 326.40 9.65 0 3 9 36.93 2.34 0 3 9 42.67 3.95 0 -3 -9 33.12 4.00 0 3 9 34.33 2.33 0 -3 -9 35.08 2.97 0 3 10 1018.49 25.83 0 3 10 993.82 26.51 0 3 10 1182.70 25.77 0 3 10 1059.97 26.58 0 3 10 1190.93 31.80 0 -3 -10 1090.32 32.57 0 3 11 142.84 5.55 0 3 11 154.08 4.88 0 -3 -11 139.48 8.78 0 3 11 137.47 5.03 0 3 11 151.33 8.43 0 3 11 129.87 5.43 0 3 12 76.05 3.78 0 3 12 81.00 3.19 0 3 12 84.50 3.95 0 3 12 71.26 5.71 0 -3 -12 69.27 7.17 0 3 12 76.04 3.43 0 3 12 79.13 3.67 0 3 13 39.33 2.40 0 3 13 42.59 4.26 0 3 13 40.48 2.28 0 3 13 36.13 2.38 0 -3 -13 32.62 4.86 0 3 13 42.96 2.64 0 3 14 0.42 0.44 0 3 14 -0.11 0.31 0 3 14 0.37 0.34 0 3 15 3.50 0.56 0 3 15 4.32 0.73 0 3 15 3.91 0.66 0 3 16 95.27 2.99 0 3 16 96.65 3.31 0 4 -15 33.95 1.29 0 4 -14 2.12 0.41 0 -4 14 1.60 0.38 0 -4 13 98.19 3.84 0 4 -13 101.51 3.49 0 4 -12 70.79 3.00 0 -4 12 65.26 3.05 0 -4 11 6.69 1.03 0 -4 10 331.08 13.01 0 4 -10 351.83 16.55 0 -4 10 340.34 10.22 0 4 -9 69.54 6.69 0 -4 9 65.97 3.43 0 4 -8 1.09 1.08 0 -4 8 0.32 0.55 0 -4 8 0.71 0.81 0 4 -8 0.66 0.66 0 -4 8 0.87 0.50 0 -4 7 19.91 2.24 0 4 -7 22.52 3.50 0 -4 7 13.00 2.70 0 4 -7 15.74 2.36 0 -4 7 21.42 2.63 0 -4 6 31.56 3.05 0 -4 6 29.14 4.02 0 4 -6 32.01 3.97 0 -4 6 37.12 2.20 0 4 -6 29.18 2.40 0 -4 6 30.44 2.60 0 4 -6 32.94 3.21 0 -4 5 8.77 1.56 0 4 -5 8.32 1.21 0 -4 5 10.99 1.11 0 -4 5 8.87 1.30 0 4 -5 9.34 1.71 0 -4 5 8.79 2.15 0 4 -5 8.43 1.92 0 4 -5 9.84 1.73 0 -4 4 353.46 9.45 0 -4 4 343.26 10.18 0 4 -4 326.78 12.60 0 4 -4 346.46 11.95 0 -4 4 319.64 14.41 0 4 -4 353.58 13.52 0 4 -4 342.16 10.26 0 4 -3 32.07 3.39 0 -4 3 36.16 3.99 0 4 -3 34.77 2.97 0 4 -3 33.16 2.21 0 -4 3 32.15 1.74 0 4 -3 34.75 3.53 0 -4 3 29.88 1.91 0 4 -2 78.72 4.52 0 -4 2 70.51 2.69 0 4 -2 66.85 3.28 0 4 -2 68.32 5.10 0 4 -2 71.68 4.95 0 4 -1 239.22 7.55 0 -4 1 227.78 10.57 0 4 -1 245.95 9.12 0 4 -1 238.16 8.84 0 -4 1 234.94 6.36 0 4 -1 215.12 10.20 0 4 0 645.14 18.25 0 4 0 618.78 20.26 0 4 0 623.95 16.68 0 -4 0 674.07 20.40 0 -4 0 634.84 16.14 0 -4 0 624.98 15.05 0 4 1 393.98 12.46 0 -4 -1 349.07 9.42 0 -4 -1 376.89 13.04 0 4 1 398.31 10.88 0 4 1 368.86 11.89 0 4 1 359.88 13.83 0 -4 -1 346.99 8.76 0 4 2 48.83 2.82 0 -4 -2 34.18 1.50 0 4 2 37.80 3.09 0 -4 -2 42.45 3.41 0 4 2 49.80 3.62 0 4 3 514.51 17.99 0 -4 -3 541.73 16.06 0 -4 -3 518.19 18.54 0 4 3 577.67 15.37 0 4 3 519.54 14.55 0 4 3 535.42 16.56 0 4 4 289.29 9.59 0 4 4 269.78 10.59 0 4 4 305.92 9.58 0 -4 -4 256.96 12.01 0 4 4 274.12 11.61 0 -4 -4 271.61 9.56 0 -4 -5 6.18 1.77 0 4 5 6.09 1.19 0 -4 -5 9.63 1.37 0 4 5 10.75 1.99 0 4 6 1.96 0.43 0 4 6 1.88 0.83 0 -4 -6 0.45 0.35 0 4 6 1.04 0.76 0 -4 -6 0.43 0.68 0 4 7 173.81 5.14 0 4 7 172.93 7.66 0 4 7 147.55 5.61 0 4 7 173.59 5.75 0 -4 -7 162.69 9.36 0 4 7 167.14 7.75 0 4 7 152.12 4.96 0 -4 -8 34.85 4.23 0 4 8 32.85 2.27 0 4 8 37.35 2.33 0 4 8 39.35 3.66 0 4 8 37.09 2.21 0 4 8 34.88 1.90 0 4 8 30.94 1.84 0 -4 -9 429.05 17.43 0 4 9 450.13 15.71 0 4 9 433.02 11.94 0 4 9 459.48 11.40 0 4 9 443.13 12.23 0 4 9 403.75 11.23 0 4 9 392.63 12.05 0 4 10 114.72 4.73 0 4 10 101.13 4.57 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0 -5 4 0.12 0.44 0 5 -4 0.19 0.60 0 5 -4 0.22 0.63 0 -5 4 0.52 0.82 0 -5 3 15.94 1.95 0 -5 3 15.81 1.01 0 5 -3 15.40 1.37 0 -5 3 15.84 1.30 0 5 -3 17.78 1.31 0 5 -3 18.29 2.49 0 5 -3 17.60 2.84 0 5 -2 149.13 8.63 0 5 -2 137.62 5.01 0 -5 2 159.41 9.25 0 5 -2 135.20 5.39 0 5 -2 138.55 4.71 0 -5 2 148.51 6.08 0 -5 2 147.95 4.69 0 5 -2 156.00 7.58 0 5 -2 146.28 7.47 0 5 -1 134.20 7.03 0 -5 1 143.56 5.59 0 -5 1 154.88 8.66 0 -5 1 132.56 4.35 0 5 -1 142.10 4.95 0 5 -1 142.85 5.54 0 5 -1 140.13 4.66 0 5 -1 140.05 7.23 0 5 -1 154.22 8.93 0 -5 0 207.00 10.08 0 5 0 192.65 8.55 0 5 0 197.19 5.87 0 5 0 186.01 6.11 0 5 0 195.43 6.88 0 5 0 204.22 10.45 0 -5 0 185.64 5.35 0 -5 0 174.16 6.20 0 5 0 196.65 8.78 0 5 1 21.38 1.47 0 5 1 20.45 2.64 0 5 1 19.34 3.08 0 -5 -1 24.52 3.06 0 5 1 22.72 2.00 0 -5 -1 21.27 1.17 0 5 1 24.56 2.76 0 -5 -2 846.65 24.33 0 5 2 859.83 21.60 0 5 2 811.16 19.64 0 5 2 829.05 23.78 0 5 3 869.82 26.41 0 5 3 872.85 22.81 0 5 3 942.85 22.22 0 5 3 917.98 22.74 0 5 3 945.26 24.47 0 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1 27.24 1.62 0 -6 1 32.63 4.21 0 6 -1 32.20 2.00 0 -6 1 25.09 2.16 0 6 0 32.52 2.03 0 6 0 31.97 2.24 0 -6 0 27.78 3.75 0 6 0 35.14 3.76 0 -6 0 30.45 1.62 0 6 0 31.36 3.60 0 6 0 38.25 4.70 0 6 1 139.09 5.35 0 6 1 161.87 9.86 0 6 1 133.56 5.18 0 6 1 152.39 5.06 0 -6 -1 144.94 8.30 0 -6 -1 123.23 4.04 0 6 1 140.98 7.90 0 -6 -2 15.98 2.66 0 -6 -2 19.66 3.63 0 6 2 16.96 2.71 0 6 2 25.27 1.94 0 6 3 19.31 1.55 0 6 3 21.39 3.50 0 6 3 19.03 2.92 0 -6 -3 16.55 2.55 0 6 3 19.25 1.73 0 -6 -4 11.04 2.04 0 6 4 10.98 1.19 0 6 4 13.96 2.85 0 6 4 9.62 2.16 0 6 4 17.30 1.67 0 6 5 192.84 5.99 0 -6 -5 178.97 11.24 0 -6 -5 164.76 7.97 0 6 5 165.95 5.65 0 6 5 175.39 6.50 0 6 6 13.67 2.69 0 6 6 13.27 1.25 0 6 6 12.25 1.20 0 -6 -6 15.48 3.26 0 6 6 10.24 1.36 0 6 6 12.21 1.48 0 6 7 0.96 0.58 0 6 7 1.62 0.46 0 6 7 0.76 0.50 0 6 7 1.22 0.86 0 -6 -7 0.91 0.95 0 6 7 1.16 0.50 0 -6 -8 126.28 9.28 0 6 8 132.62 5.35 0 6 8 134.65 4.93 0 6 8 125.78 5.46 0 6 9 1.95 0.71 0 6 9 2.66 0.71 0 6 9 4.12 0.81 0 6 9 2.81 0.75 0 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0.59 -1 7 5 0.67 0.47 -1 7 5 2.07 0.59 -1 7 4 178.22 6.12 -1 7 4 174.59 5.64 -1 7 4 185.73 10.69 -1 7 4 164.08 5.73 1 -7 -4 152.50 11.06 -1 7 4 186.09 6.79 -1 7 3 13.57 1.59 1 -7 -3 8.12 2.53 1 -7 -3 6.53 1.63 -1 7 3 10.48 1.24 -1 7 3 9.96 1.10 -1 7 3 9.42 2.41 -1 7 3 9.00 1.02 -1 7 3 13.05 1.54 -1 7 2 0.62 0.65 1 -7 -2 0.60 0.56 -1 7 2 0.93 0.54 1 -7 -1 2.63 1.27 -1 7 1 2.80 1.47 -1 7 1 2.80 0.71 -1 7 1 3.50 1.26 -1 7 1 1.58 0.67 1 -7 0 27.73 3.87 -1 7 0 31.93 3.83 -1 7 0 34.36 4.53 -1 7 0 30.96 2.18 -1 7 0 33.58 2.51 -1 7 -1 398.04 15.56 1 -7 1 397.42 16.99 -1 7 -1 396.78 12.00 -1 7 -1 435.95 11.63 -1 7 -1 378.17 10.48 -1 7 -1 428.05 17.69 -1 7 -2 2.61 0.59 1 -7 2 0.81 0.93 1 -7 2 2.45 0.50 -1 7 -2 4.32 1.48 -1 7 -2 4.03 0.92 -1 7 -2 4.39 1.66 -1 7 -3 19.67 2.98 -1 7 -3 21.38 3.45 1 -7 3 19.31 3.48 -1 7 -3 21.71 1.61 -1 7 -3 20.25 1.67 1 -7 3 18.10 1.35 -1 7 -4 79.99 3.49 -1 7 -4 78.25 3.45 -1 7 -4 84.85 3.70 -1 7 -4 74.27 6.22 1 -7 4 76.90 3.22 -1 7 -4 76.29 5.96 -1 7 -5 2.46 0.60 1 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2.31 1.22 -1 6 5 2.01 0.56 -1 6 5 2.99 0.78 -1 6 5 4.46 0.74 -1 6 5 2.95 0.67 -1 6 4 29.15 1.84 1 -6 -4 25.43 2.89 -1 6 4 26.63 2.16 1 -6 -4 24.56 4.12 -1 6 4 25.21 1.81 -1 6 4 33.46 4.22 -1 6 4 29.21 1.96 -1 6 3 31.91 2.31 1 -6 -3 23.33 2.94 -1 6 3 29.02 1.99 -1 6 3 31.18 1.88 -1 6 3 28.48 1.89 -1 6 3 26.70 3.37 1 -6 -3 26.64 4.37 -1 6 3 25.78 3.81 -1 6 2 12.21 2.29 -1 6 2 11.86 1.38 -1 6 2 10.18 1.10 -1 6 2 11.07 1.22 -1 6 2 12.72 1.47 -1 6 1 269.43 8.76 -1 6 1 278.82 8.12 1 -6 -1 285.68 12.82 -1 6 1 287.54 9.02 -1 6 1 279.46 8.40 -1 6 1 269.19 11.66 -1 6 1 310.73 14.12 -1 6 0 175.97 5.49 -1 6 0 171.69 8.80 -1 6 0 192.65 10.73 1 -6 0 176.61 10.17 -1 6 0 174.09 6.44 -1 6 0 190.99 6.14 -1 6 -1 189.10 10.51 -1 6 -1 172.46 5.49 1 -6 1 170.72 10.30 -1 6 -1 169.70 8.67 -1 6 -1 169.67 6.26 1 -6 1 158.93 5.03 -1 6 -1 177.41 5.87 1 -6 2 173.98 10.68 -1 6 -2 175.72 8.87 1 -6 2 160.45 5.18 -1 6 -2 175.87 5.63 -1 6 -2 174.15 10.01 -1 6 -2 165.75 6.16 1 -6 2 157.06 6.64 -1 6 -2 163.87 5.67 -1 6 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11 59.26 3.05 -1 5 10 183.61 5.94 -1 5 10 184.33 5.99 -1 5 10 197.04 6.63 1 -5 -10 173.07 10.24 -1 5 10 175.90 6.32 -1 5 9 5.65 0.88 1 -5 -9 7.80 2.17 -1 5 9 6.01 0.96 -1 5 9 7.57 1.10 -1 5 8 391.87 10.75 -1 5 8 367.76 10.94 1 -5 -8 375.57 16.71 1 -5 -7 164.10 10.35 -1 5 7 177.51 8.74 -1 5 7 180.91 6.03 -1 5 7 176.80 5.79 -1 5 7 189.54 6.26 -1 5 6 66.77 3.15 1 -5 -6 65.10 6.24 -1 5 6 62.80 2.84 -1 5 6 64.85 3.18 -1 5 6 68.42 5.27 -1 5 6 72.58 3.02 -1 5 5 2.11 0.58 -1 5 5 1.17 0.82 -1 5 5 0.88 0.40 1 -5 -5 0.27 0.65 -1 5 5 0.98 0.40 -1 5 5 0.69 0.34 1 -5 -4 329.48 15.29 -1 5 4 329.27 9.11 -1 5 4 325.79 8.94 -1 5 4 354.38 14.07 1 -5 -4 314.87 11.35 -1 5 4 326.60 9.14 -1 5 3 45.50 2.26 1 -5 -3 37.46 3.48 -1 5 3 41.03 2.45 -1 5 3 34.87 3.47 -1 5 3 42.90 4.38 -1 5 3 41.20 2.08 -1 5 3 37.52 2.08 -1 5 2 53.42 4.14 1 -5 -2 49.88 4.34 -1 5 2 64.16 5.36 -1 5 2 51.37 2.77 -1 5 2 53.95 2.57 -1 5 1 68.64 3.21 1 -5 -1 66.97 5.31 -1 5 1 71.35 4.76 -1 5 0 88.04 5.27 1 -5 0 86.59 6.42 -1 5 0 88.82 3.39 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4.15 -1 5 -11 3.14 0.63 1 -5 11 3.72 0.74 1 -5 12 22.62 1.59 -1 5 -12 25.72 1.52 1 -5 13 66.65 2.89 -1 5 -13 66.40 2.43 1 -5 13 60.88 2.44 -1 5 -14 68.91 2.12 -1 5 -14 68.68 2.30 -1 4 16 1.82 0.29 -1 4 15 5.54 0.57 -1 4 15 5.85 0.71 -1 4 15 5.85 0.71 -1 4 14 12.56 1.03 -1 4 14 11.50 1.02 -1 4 13 20.73 1.52 -1 4 13 20.94 1.50 -1 4 12 0.11 0.32 -1 4 12 0.22 0.32 -1 4 11 118.52 4.32 -1 4 11 117.38 4.55 -1 4 11 133.74 5.16 -1 4 11 124.16 5.11 -1 4 11 115.88 4.54 -1 4 11 116.30 4.82 1 -4 -10 83.05 6.57 -1 4 10 82.34 3.86 -1 4 10 83.97 3.66 -1 4 10 83.70 3.64 -1 4 10 86.59 4.13 -1 4 10 86.82 3.47 -1 4 9 566.41 19.34 1 -4 -9 535.25 20.37 -1 4 9 590.27 14.71 -1 4 9 551.21 14.88 -1 4 9 577.19 15.31 -1 4 9 601.48 15.73 -1 4 8 378.00 13.96 1 -4 -8 342.14 15.05 -1 4 8 375.45 10.78 -1 4 8 353.72 10.09 -1 4 8 378.10 9.95 -1 4 8 365.24 10.39 -1 4 7 6.33 1.38 -1 4 7 5.85 0.80 -1 4 7 5.26 1.35 -1 4 7 5.39 0.75 1 -4 -7 5.59 1.73 -1 4 6 0.90 0.36 -1 4 6 0.64 0.32 1 -4 -6 0.22 0.53 -1 4 6 0.92 0.59 1 -4 -5 127.57 8.08 -1 4 5 133.28 4.54 -1 4 5 129.22 6.18 -1 4 5 132.45 4.17 -1 4 5 121.85 6.74 -1 4 4 129.14 6.96 1 -4 -4 122.56 7.83 1 -4 -4 123.96 5.51 1 -4 -3 40.14 3.18 -1 4 3 37.87 3.68 -1 4 2 15.95 1.94 -1 4 2 15.22 2.34 1 -4 -2 12.52 1.97 -1 4 1 375.87 11.69 1 -4 -1 318.41 12.69 -1 4 0 133.38 7.20 -1 4 0 136.48 5.91 1 -4 0 124.16 3.62 -1 4 -1 257.80 9.08 1 -4 1 241.16 11.19 -1 4 -1 255.96 10.64 1 -4 1 242.11 6.59 1 -4 2 69.29 5.83 -1 4 -2 75.03 5.21 1 -4 2 73.02 2.93 1 -4 2 79.41 2.81 -1 4 -3 35.24 2.81 1 -4 3 34.53 1.78 1 -4 3 33.68 2.03 -1 4 -3 34.71 3.41 -1 4 -3 36.48 3.46 1 -4 4 107.18 3.85 -1 4 -4 114.08 5.38 -1 4 -4 99.90 6.27 1 -4 4 99.75 4.34 -1 4 -4 111.92 6.22 1 -4 5 89.66 4.33 -1 4 -5 82.84 5.91 -1 4 -5 85.31 5.21 1 -4 5 90.70 3.59 1 -4 5 86.31 7.16 -1 4 -5 90.54 4.82 -1 4 -6 313.00 13.37 1 -4 6 312.86 10.46 -1 4 -6 314.26 10.82 1 -4 6 317.27 9.08 -1 4 -6 314.65 11.11 1 -4 7 129.03 9.45 1 -4 7 144.56 6.61 1 -4 7 148.94 5.36 -1 4 -7 133.61 8.50 1 -4 8 86.36 7.60 -1 4 -8 103.70 7.63 1 -4 8 103.71 5.67 -1 4 -8 87.82 3.60 1 -4 8 101.66 4.26 1 -4 8 90.41 5.81 1 -4 9 65.88 4.59 -1 4 -9 60.86 2.87 -1 4 -9 63.76 6.15 1 -4 9 49.33 5.55 -1 4 -10 48.23 5.52 1 -4 10 55.04 4.25 -1 4 -10 49.59 2.63 1 -4 10 50.15 4.38 1 -4 10 59.66 3.21 1 -4 11 48.28 2.82 1 -4 11 44.33 4.01 -1 4 -11 46.32 2.47 -1 4 -12 52.62 2.58 1 -4 12 53.10 2.81 1 -4 13 4.89 0.74 1 -4 14 3.43 0.64 -1 4 -15 25.77 1.11 1 -4 15 15.28 1.00 -1 3 16 75.58 2.45 -1 3 16 80.12 2.61 -1 3 15 4.08 0.60 -1 3 15 4.91 0.70 -1 3 14 11.58 1.11 -1 3 14 10.42 1.09 -1 3 14 12.00 1.23 -1 3 14 11.98 1.26 -1 3 13 28.35 2.08 -1 3 13 30.40 2.19 -1 3 13 26.17 1.87 -1 3 13 28.35 1.92 -1 3 13 28.36 1.65 -1 3 12 174.42 6.08 -1 3 12 175.04 6.50 -1 3 12 181.62 5.67 1 -3 -12 161.39 11.19 -1 3 12 180.13 6.14 -1 3 11 149.14 4.93 1 -3 -11 143.81 10.28 -1 3 11 145.08 5.30 -1 3 11 135.41 5.41 -1 3 11 135.78 5.58 -1 3 11 141.94 5.27 -1 3 10 254.70 8.03 -1 3 10 255.13 8.31 -1 3 10 257.39 8.53 -1 3 10 270.98 8.14 -1 3 10 270.36 7.71 1 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253.91 10.68 1 2 12 263.66 10.12 1 2 13 8.44 1.92 1 2 13 8.00 1.09 -1 -2 -13 8.16 0.91 1 2 13 7.99 1.11 1 2 13 6.66 1.16 -1 -2 -13 10.64 2.76 1 2 14 44.96 2.54 1 2 14 40.48 2.69 1 2 14 45.70 2.54 -1 -2 -14 41.93 2.07 1 2 15 44.01 2.16 -1 -2 -15 43.45 1.93 1 2 15 43.36 2.51 1 2 15 43.93 2.36 1 2 16 1.33 0.33 1 2 16 1.01 0.35 1 2 17 44.72 1.82 -1 -3 15 9.22 0.74 1 3 -15 10.27 0.66 -1 -3 15 9.80 0.76 1 3 -14 63.64 2.41 1 3 -13 41.59 2.06 -1 -3 12 89.71 3.61 1 3 -12 109.13 3.89 -1 -3 11 690.04 18.11 1 3 -11 774.12 18.16 1 3 -11 670.72 23.20 -1 -3 11 687.73 21.58 1 3 -11 712.09 24.63 1 3 -11 728.88 26.79 -1 -3 10 205.60 9.42 -1 -3 10 202.44 6.88 1 3 -10 204.46 10.66 1 3 -10 239.08 13.08 1 3 -10 216.27 6.60 1 3 -10 207.14 11.21 -1 -3 9 5.86 1.47 1 3 -9 5.48 1.91 1 3 -9 9.08 2.08 -1 -3 9 6.77 1.00 1 3 -9 4.13 1.56 -1 -3 8 144.95 5.31 -1 -3 8 152.58 7.53 1 3 -8 143.90 8.40 1 3 -8 134.75 7.97 1 3 -8 147.68 9.46 1 3 -7 245.71 11.00 -1 -3 7 265.59 7.93 1 3 -7 273.54 12.68 -1 -3 7 255.36 10.51 1 3 -7 266.95 11.46 -1 -3 6 64.46 4.73 -1 -3 6 62.86 2.85 1 3 -6 59.97 5.12 -1 -3 6 60.97 4.09 1 3 -6 62.68 4.59 1 3 -6 59.60 4.51 -1 -3 6 50.96 2.95 -1 -3 5 38.75 2.04 1 3 -5 32.77 3.13 1 3 -5 35.98 3.10 -1 -3 5 39.20 3.67 -1 -3 5 36.39 2.92 1 3 -5 34.16 3.24 -1 -3 5 38.15 2.67 1 3 -5 44.76 4.08 -1 -3 4 207.33 7.57 1 3 -4 192.27 7.89 -1 -3 4 208.09 9.14 1 3 -4 198.14 8.97 1 3 -4 186.96 8.06 -1 -3 3 39.48 3.55 -1 -3 3 43.01 2.75 1 3 -3 35.84 2.50 1 3 -3 34.29 2.70 -1 -3 3 37.67 1.81 1 3 -3 38.95 3.06 1 3 -3 40.17 3.45 1 3 -2 1952.33 47.05 -1 -3 2 2092.11 47.09 1 3 -2 2145.92 49.56 -1 -3 2 2122.24 50.14 -1 -3 2 1941.72 45.36 1 3 -2 2013.42 48.27 -1 -3 1 1559.59 37.02 1 3 -1 1508.27 38.29 -1 -3 1 1572.67 35.75 1 3 -1 1596.01 37.56 -1 -3 0 149.34 4.33 1 3 0 162.50 5.16 -1 -3 0 165.85 6.59 1 3 0 157.82 5.63 1 3 1 78.78 3.98 1 3 1 70.37 2.63 -1 -3 -1 84.24 4.39 -1 -3 -1 70.59 2.71 1 3 1 75.73 3.63 -1 -3 -2 369.62 11.03 1 3 2 363.15 11.34 1 3 2 326.17 9.31 -1 -3 -2 320.48 11.98 1 3 2 345.27 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4.71 -1 -6 -6 88.94 5.70 1 6 7 42.59 2.86 1 6 7 37.78 4.35 1 6 7 38.60 2.14 1 6 7 31.02 2.98 1 6 7 39.21 2.13 -1 -6 -7 38.24 5.08 1 6 7 40.73 2.68 1 6 8 230.69 6.62 -1 -6 -8 206.53 12.40 1 6 8 229.80 7.83 1 6 8 196.37 8.89 1 6 8 230.02 6.91 -1 -6 -8 216.48 6.45 1 6 8 228.39 7.95 1 6 9 329.03 9.22 1 6 9 321.96 10.10 1 6 9 325.98 10.17 -1 -6 -9 328.96 15.81 1 6 10 4.23 0.81 -1 -6 -10 3.12 1.44 1 6 10 3.79 0.89 1 6 10 4.30 0.76 1 6 11 135.51 5.40 1 6 11 125.56 4.93 1 6 11 133.62 5.23 1 6 11 138.28 4.78 1 6 12 84.07 3.60 1 6 12 80.44 3.78 1 6 12 83.76 3.34 1 6 13 0.33 0.26 1 6 13 0.76 0.41 1 6 13 0.61 0.32 1 6 14 10.57 1.01 1 6 14 9.28 0.80 1 6 15 7.18 0.67 1 6 15 5.15 0.47 1 7 -10 0.02 0.05 1 7 -10 9.07 0.62 1 7 -9 4.53 0.56 1 7 -8 1.49 0.40 -1 -7 8 1.52 0.44 -1 -7 7 127.24 4.47 -1 -7 6 146.70 5.07 -1 -7 5 2.86 0.66 -1 -7 5 1.36 0.40 1 7 -4 61.45 2.77 -1 -7 4 57.92 5.65 -1 -7 4 46.85 4.60 1 7 -4 50.96 4.82 -1 -7 4 58.26 2.74 -1 -7 4 60.05 2.82 -1 -7 3 3.73 0.68 -1 -7 3 3.75 1.50 1 7 -3 2.73 1.36 1 7 -3 2.86 1.19 1 7 -3 3.84 0.73 1 7 -2 17.97 2.90 -1 -7 2 19.96 1.47 1 7 -2 20.14 3.58 1 7 -2 20.43 1.72 -1 -7 2 21.75 3.71 1 7 -2 20.25 1.62 -1 -7 1 33.85 1.91 1 7 -1 36.08 2.23 1 7 -1 32.98 3.94 1 7 -1 29.85 3.92 1 7 -1 35.29 4.79 1 7 -1 34.53 2.33 -1 -7 1 26.99 4.27 -1 -7 1 38.36 4.56 -1 -7 0 260.11 12.64 1 7 0 284.06 14.41 1 7 0 235.48 11.93 1 7 0 257.88 8.28 -1 -7 0 229.42 13.15 1 7 0 273.17 12.32 1 7 0 279.49 8.13 -1 -7 0 243.17 7.19 -1 -7 -1 71.06 2.85 1 7 1 79.53 3.83 1 7 1 84.60 7.46 1 7 1 72.82 6.21 -1 -7 -1 75.08 7.18 1 7 1 82.11 3.61 -1 -7 -1 84.42 6.59 -1 -7 -2 28.82 3.75 1 7 2 34.05 2.17 -1 -7 -2 25.40 4.21 1 7 2 27.81 3.91 1 7 2 29.21 2.27 1 7 3 3.91 0.83 1 7 3 2.17 1.17 1 7 3 2.36 1.49 -1 -7 -3 1.43 0.91 -1 -7 -3 1.56 1.24 1 7 3 2.54 0.68 -1 -7 -4 100.24 6.77 1 7 4 111.74 7.90 -1 -7 -4 111.53 8.88 1 7 4 117.47 8.76 1 7 4 117.15 4.88 1 7 4 121.50 4.57 1 7 5 128.01 5.13 1 7 5 121.93 8.72 1 7 5 124.02 4.61 -1 -7 -5 111.68 8.89 1 7 6 13.22 2.71 1 7 6 13.88 1.52 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66.86 2.93 1 8 6 71.97 3.44 1 8 6 68.28 2.99 1 8 7 11.91 1.30 1 8 7 10.35 1.00 -1 -8 -7 11.09 1.00 1 8 8 14.96 1.40 1 8 8 13.44 1.20 1 8 9 20.88 1.43 1 8 9 23.59 1.66 1 8 10 48.63 2.20 1 8 10 56.47 2.52 1 8 11 1.53 0.42 1 8 12 134.08 4.09 1 8 12 155.59 4.28 1 9 -3 35.61 1.68 1 9 -3 31.79 1.51 1 9 -3 31.75 1.49 1 9 -2 5.84 0.72 1 9 -2 5.97 0.70 -1 -9 2 5.74 0.66 1 9 -1 37.85 1.90 -1 -9 1 33.02 1.76 1 9 0 53.47 2.41 -1 -9 0 46.77 2.26 1 9 1 0.86 0.36 1 9 1 0.66 0.38 1 9 2 7.99 0.92 1 9 2 6.58 0.87 -1 -9 -2 7.20 0.84 1 9 3 3.62 0.68 -1 -9 -3 3.07 0.58 -1 -9 -4 19.03 1.33 1 9 4 21.79 1.60 1 9 4 20.16 1.40 -1 -9 -5 99.73 3.55 1 9 5 107.38 3.72 -1 -9 -6 1.46 0.35 1 9 6 1.43 0.41 1 9 6 1.24 0.44 1 9 6 1.46 0.39 1 9 7 3.37 0.64 1 9 8 51.40 2.32 1 9 9 18.06 1.16 1 9 10 9.25 0.72 1 10 0 -0.10 0.16 1 10 0 0.06 0.15 1 10 0 0.19 0.16 1 10 1 51.99 1.91 1 10 1 51.34 1.94 1 10 1 47.15 1.83 1 10 2 -0.02 0.19 1 10 2 0.18 0.20 1 10 3 9.58 0.74 1 10 4 27.90 1.28 1 10 4 31.81 1.35 1 10 4 29.62 1.30 1 10 5 2.70 0.33 1 10 5 2.33 0.32 -2 10 1 5.84 0.49 -2 9 7 17.48 1.06 -2 9 6 8.90 0.89 -2 9 5 7.13 0.70 -2 9 5 7.86 0.88 -2 9 5 6.61 0.68 -2 9 4 9.06 0.87 -2 9 4 8.48 0.85 -2 9 3 146.58 4.73 -2 9 3 144.39 4.58 -2 9 3 139.08 4.66 -2 9 2 11.00 1.06 -2 9 1 83.52 3.30 -2 9 1 76.52 3.19 -2 9 1 79.26 3.22 -2 9 0 0.26 0.30 -2 9 0 0.13 0.31 -2 9 -1 0.31 0.33 -2 9 -1 -0.04 0.26 -2 9 -1 0.04 0.26 -2 9 -2 0.70 0.37 -2 9 -2 0.48 0.29 -2 9 -2 0.72 0.33 -2 9 -3 7.57 0.81 -2 9 -3 7.40 0.74 -2 9 -3 7.18 0.72 -2 9 -4 37.46 1.54 -2 9 -4 36.95 1.49 -2 9 -5 64.04 2.10 -2 8 10 6.01 0.53 -2 8 9 40.69 1.76 -2 8 8 114.36 3.98 -2 8 8 106.22 3.62 -2 8 7 0.68 0.42 -2 8 7 0.66 0.33 -2 8 6 0.21 0.30 -2 8 6 0.85 0.38 -2 8 6 0.55 0.44 -2 8 6 0.55 0.31 -2 8 5 130.79 4.71 -2 8 5 139.71 4.84 -2 8 5 127.54 4.49 -2 8 5 137.83 5.28 -2 8 5 133.77 4.56 -2 8 4 0.18 0.34 -2 8 4 1.06 0.50 -2 8 4 0.72 0.50 -2 8 4 0.68 0.45 -2 8 4 0.52 0.41 -2 8 3 0.27 0.34 -2 8 3 0.57 0.52 -2 8 3 0.84 0.53 -2 8 3 0.36 0.47 -2 8 2 676.04 17.68 -2 8 1 107.41 4.55 -2 8 1 103.53 4.73 -2 8 1 111.87 4.63 -2 8 1 105.81 4.49 -2 8 0 1.47 0.61 -2 8 0 1.32 0.62 -2 8 0 1.55 0.62 -2 8 -1 38.45 2.44 -2 8 -1 40.07 2.56 -2 8 -1 39.71 2.44 -2 8 -2 -0.07 0.40 -2 8 -2 0.18 0.31 -2 8 -2 0.12 0.34 -2 8 -3 45.63 2.30 -2 8 -3 43.08 2.39 -2 8 -3 45.75 2.33 -2 8 -4 18.12 1.41 -2 8 -4 19.76 1.55 -2 8 -4 17.75 1.38 -2 8 -4 15.67 1.17 -2 8 -5 81.59 3.07 -2 8 -5 83.25 3.07 -2 8 -5 78.80 3.06 -2 8 -6 4.68 0.61 -2 8 -6 5.20 0.66 -2 8 -7 8.46 0.76 -2 8 -8 25.60 1.23 -2 7 12 56.57 2.07 -2 7 11 28.25 1.60 -2 7 11 27.39 1.52 -2 7 10 34.22 1.88 -2 7 10 29.84 1.48 -2 7 10 35.69 2.05 -2 7 9 89.50 3.64 -2 7 9 86.85 3.22 -2 7 9 94.56 3.97 -2 7 9 95.25 3.73 -2 7 8 8.39 0.91 -2 7 8 8.63 1.11 -2 7 8 8.86 1.19 -2 7 8 8.04 1.04 -2 7 7 2.21 0.53 -2 7 7 4.58 0.91 -2 7 7 4.61 0.85 -2 7 7 2.82 0.58 -2 7 7 3.30 0.84 -2 7 7 3.32 0.64 -2 7 6 5.19 0.77 -2 7 6 6.82 1.13 -2 7 6 6.59 0.90 -2 7 6 8.05 1.07 -2 7 6 6.40 0.93 -2 7 6 6.22 1.07 -2 7 6 7.83 1.02 2 -7 -5 8.21 2.44 -2 7 5 13.30 1.37 -2 7 5 14.56 1.46 -2 7 5 11.64 1.29 -2 7 5 12.02 1.22 -2 7 5 11.89 2.52 -2 7 5 11.76 1.48 -2 7 5 12.60 1.53 -2 7 5 11.60 1.25 -2 7 4 34.22 2.25 2 -7 -4 30.50 4.70 -2 7 4 35.90 2.18 -2 7 4 40.16 2.58 -2 7 4 33.96 4.49 -2 7 4 39.85 2.49 -2 7 4 41.89 2.85 -2 7 3 131.24 5.22 -2 7 3 120.88 4.59 -2 7 3 125.91 8.90 -2 7 3 124.92 5.47 -2 7 3 125.11 4.98 -2 7 3 118.35 4.69 -2 7 2 26.11 2.07 -2 7 2 29.46 1.97 -2 7 2 27.28 1.96 -2 7 2 29.76 4.28 -2 7 2 30.59 2.31 -2 7 1 12.95 1.33 -2 7 1 12.39 1.05 2 -7 -1 10.77 2.26 2 -7 0 8.68 2.17 -2 7 0 6.94 0.85 -2 7 0 6.90 1.20 -2 7 0 9.19 1.10 -2 7 0 10.14 1.34 -2 7 0 8.98 2.37 -2 7 0 7.24 1.09 -2 7 -1 33.28 2.32 -2 7 -1 29.28 1.84 -2 7 -1 30.87 1.99 -2 7 -1 30.75 2.47 -2 7 -1 33.49 2.40 -2 7 -1 25.88 4.01 2 -7 1 28.74 4.08 -2 7 -2 21.34 3.60 -2 7 -2 30.75 2.24 -2 7 -2 27.84 2.08 2 -7 2 25.35 4.02 -2 7 -2 26.86 1.81 -2 7 -2 30.02 2.42 2 -7 3 15.48 3.18 -2 7 -3 20.62 1.85 -2 7 -3 16.80 3.07 -2 7 -3 19.90 1.70 -2 7 -3 19.20 1.57 -2 7 -3 21.36 1.82 -2 7 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62.61 3.40 2 -6 -6 166.47 10.84 -2 6 6 178.82 5.97 -2 6 6 182.70 6.10 -2 6 6 164.76 5.55 -2 6 6 164.80 9.55 -2 6 6 187.09 6.78 -2 6 6 174.54 5.95 -2 6 6 178.64 6.31 -2 6 6 179.06 6.73 -2 6 5 59.23 5.59 -2 6 5 55.92 2.60 -2 6 5 58.84 3.41 -2 6 5 60.63 3.46 -2 6 5 56.45 3.06 -2 6 5 61.49 2.98 -2 6 5 61.70 3.08 -2 6 5 61.88 3.16 2 -6 -5 54.25 6.08 -2 6 4 14.85 1.53 -2 6 4 14.53 1.45 -2 6 4 15.66 2.94 -2 6 4 16.10 1.45 -2 6 4 14.46 1.45 -2 6 4 17.02 1.75 -2 6 4 13.25 1.58 2 -6 -4 11.04 2.79 -2 6 3 -0.25 0.50 -2 6 3 0.81 0.45 -2 6 3 0.48 0.45 2 -6 -3 -0.32 0.91 -2 6 3 0.42 0.43 2 -6 -3 0.16 0.46 -2 6 3 0.68 0.40 -2 6 3 0.31 0.42 -2 6 3 0.38 0.37 -2 6 2 3.29 0.70 -2 6 2 5.12 1.76 -2 6 2 3.49 1.19 -2 6 2 4.36 0.86 -2 6 2 3.96 0.75 -2 6 2 2.30 0.72 -2 6 2 2.82 0.53 2 -6 -2 3.10 1.22 -2 6 2 4.35 0.85 -2 6 1 7.92 1.73 -2 6 1 7.61 1.02 -2 6 1 8.20 0.91 2 -6 -1 8.09 2.00 -2 6 0 36.19 2.20 -2 6 0 29.52 2.33 -2 6 0 34.00 2.12 -2 6 0 33.04 1.95 -2 6 0 31.27 2.17 -2 6 0 32.86 4.30 2 -6 0 33.05 4.26 -2 6 0 31.85 3.44 -2 6 -1 132.74 8.72 -2 6 -1 137.98 5.30 -2 6 -1 134.95 7.28 2 -6 1 109.28 8.30 -2 6 -1 129.28 4.77 -2 6 -1 125.23 4.93 -2 6 -1 125.06 5.31 -2 6 -1 128.29 4.66 -2 6 -2 158.79 8.03 -2 6 -2 156.65 5.72 2 -6 2 141.29 9.85 -2 6 -2 143.24 5.19 -2 6 -2 144.95 5.42 -2 6 -2 152.32 5.31 2 -6 2 141.55 4.62 -2 6 -2 154.29 5.97 -2 6 -2 149.76 9.27 -2 6 -3 33.05 2.28 -2 6 -3 35.12 2.24 -2 6 -3 32.53 2.45 -2 6 -3 32.48 3.57 -2 6 -3 33.91 2.21 -2 6 -3 29.48 4.00 2 -6 3 32.85 4.84 2 -6 3 33.20 1.89 -2 6 -4 65.34 5.15 2 -6 4 65.80 2.97 -2 6 -4 63.79 5.78 -2 6 -4 65.45 3.25 -2 6 -4 62.87 3.14 -2 6 -4 68.20 3.36 -2 6 -4 62.40 3.33 2 -6 4 57.61 6.49 -2 6 -5 8.11 1.02 -2 6 -5 5.07 1.48 -2 6 -5 6.58 1.02 2 -6 5 6.47 0.94 -2 6 -5 7.36 1.91 -2 6 -5 7.90 1.13 -2 6 -5 7.14 1.00 2 -6 6 0.43 0.53 2 -6 6 -0.33 0.66 2 -6 6 0.29 0.34 -2 6 -6 0.38 0.61 -2 6 -6 0.31 0.37 -2 6 -6 0.28 0.42 -2 6 -6 0.91 0.38 -2 6 -6 0.45 0.35 2 -6 7 47.37 2.64 2 -6 7 48.36 5.89 2 -6 7 47.40 3.99 -2 6 -7 45.09 2.48 -2 6 -7 50.95 2.24 -2 6 -7 42.95 4.37 2 -6 8 28.24 1.97 -2 6 -8 27.96 1.61 2 -6 9 7.35 0.99 -2 6 -9 7.09 0.78 2 -6 10 0.53 0.35 2 -6 11 15.46 1.20 -2 6 -11 15.65 1.29 -2 6 -12 6.40 0.72 -2 6 -13 30.04 1.23 2 -6 13 25.93 1.31 -2 5 14 0.38 0.26 -2 5 14 0.68 0.23 -2 5 13 66.24 2.28 -2 5 13 29.00 1.80 -2 5 12 73.28 3.01 -2 5 12 76.27 3.37 -2 5 11 0.13 0.41 -2 5 11 0.15 0.32 -2 5 11 0.40 0.40 -2 5 10 69.77 3.51 -2 5 10 67.19 3.17 -2 5 10 63.64 3.52 -2 5 10 68.60 2.96 -2 5 9 42.86 2.87 -2 5 9 44.08 2.51 -2 5 9 40.04 2.40 -2 5 8 71.26 3.35 2 -5 -8 74.93 6.45 -2 5 8 77.69 4.00 -2 5 8 83.89 3.91 -2 5 8 81.32 3.58 2 -5 -7 43.31 4.95 -2 5 7 42.02 2.42 -2 5 7 44.72 2.87 -2 5 7 38.61 2.26 -2 5 7 46.21 2.76 -2 5 7 42.04 2.23 -2 5 6 6.25 0.86 -2 5 6 5.06 0.80 -2 5 6 5.65 0.95 -2 5 6 4.43 0.92 -2 5 6 4.81 0.75 -2 5 6 4.56 0.72 -2 5 6 4.84 0.84 -2 5 6 5.32 1.55 2 -5 -6 5.08 1.81 -2 5 5 158.78 5.06 2 -5 -5 160.85 10.16 -2 5 5 151.49 5.06 -2 5 5 159.42 6.01 -2 5 5 152.77 8.76 -2 5 5 163.14 5.48 -2 5 5 155.63 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0.83 -8 -4 -4 8.26 0.87 -8 -4 -4 7.03 0.68 -8 -4 -4 7.37 0.82 -8 -4 -5 16.85 1.32 -8 -4 -5 16.58 1.28 -8 -4 -5 20.26 1.37 -8 -4 -5 20.88 1.35 -8 -4 -5 19.39 1.19 -8 -4 -5 20.03 1.33 -8 -4 -6 43.51 2.22 -8 -4 -6 50.51 2.15 -8 -4 -6 47.52 2.05 -8 -4 -6 50.92 2.17 -8 -4 -7 23.90 1.54 -8 -4 -7 29.59 1.61 -8 -4 -7 28.23 1.43 -8 -4 -7 28.15 1.49 -8 -4 -8 104.78 3.42 -8 -4 -8 93.75 3.24 -8 -4 -9 4.84 0.59 -8 -4 -9 5.50 0.61 -8 -4 -10 6.77 0.59 -8 -4 -10 7.96 0.66 -8 -4 -11 30.14 1.20 -8 -5 1 3.27 0.37 -8 -5 1 3.80 0.42 -8 -5 0 19.33 1.02 -8 -5 0 22.40 1.15 -8 -5 -1 -0.02 0.05 -8 -5 -1 69.77 1.99 -8 -5 -2 18.31 1.09 -8 -5 -2 19.18 1.17 -8 -5 -3 3.27 0.48 -8 -5 -3 3.33 0.45 -8 -5 -3 4.33 0.59 -8 -5 -4 18.65 1.04 -8 -5 -4 17.89 1.09 -8 -5 -4 16.32 1.13 -8 -5 -5 2.98 0.48 -8 -5 -5 2.45 0.46 -8 -5 -6 1.71 0.38 -8 -5 -7 1.97 0.39 -8 -5 -8 0.42 0.22 -8 -5 -9 4.63 0.45 8 6 4 30.58 1.21 -8 -6 -5 10.16 0.63 -9 2 2 2.51 0.34 -9 2 1 5.90 0.45 -9 2 0 0.01 0.04 -9 2 0 28.87 1.22 -9 2 -1 19.35 1.11 -9 2 -2 75.98 2.60 -9 2 -3 7.90 0.68 -9 2 -3 8.26 0.83 -9 2 -4 15.17 1.09 -9 2 -5 22.24 1.26 -9 2 -6 19.18 1.06 -9 1 2 108.12 3.00 -9 1 2 103.53 3.13 -9 1 1 0.56 0.23 -9 1 1 0.24 0.24 -9 1 0 39.00 1.53 -9 1 0 40.04 1.80 -9 1 -1 -0.02 0.04 -9 1 -1 40.09 1.82 -9 1 -2 1.93 0.46 -9 1 -2 2.63 0.57 -9 1 -3 89.13 3.16 -9 1 -3 98.37 3.18 -9 1 -3 93.82 3.49 -9 1 -4 38.79 1.77 -9 1 -4 41.83 1.80 -9 1 -5 2.33 0.40 -9 1 -5 2.12 0.48 -9 1 -6 73.21 2.75 -9 1 -7 17.65 1.10 -9 1 -8 49.61 1.81 -9 0 2 12.23 0.78 -9 0 1 58.96 2.07 -9 0 1 60.24 2.23 -9 0 0 2.02 0.37 -9 0 0 1.42 0.42 -9 0 -1 15.72 0.94 -9 0 -1 17.39 1.18 -9 0 -1 14.57 1.17 -9 0 -2 15.28 1.04 -9 0 -2 13.53 1.16 -9 0 -3 5.55 0.77 -9 0 -4 0.67 0.34 -9 0 -4 0.21 0.21 -9 0 -4 0.25 0.28 -9 0 -5 24.11 1.36 -9 0 -5 24.58 1.33 -9 0 -5 24.92 1.54 -9 0 -6 6.04 0.62 -9 0 -8 0.05 0.19 -9 0 -9 3.53 0.42 -9 -1 1 57.20 1.97 -9 -1 1 54.21 1.98 -9 -1 0 31.37 1.29 -9 -1 0 32.83 1.44 -9 -1 -1 4.69 0.53 -9 -1 -1 5.07 0.63 -9 -1 -1 3.81 0.57 -9 -1 -2 49.63 1.98 -9 -1 -2 68.78 2.56 -9 -1 -2 65.92 2.36 -9 -1 -2 56.88 2.44 -9 -1 -3 0.56 0.34 -9 -1 -3 0.35 0.29 -9 -1 -4 15.25 1.04 -9 -1 -4 13.31 1.11 -9 -1 -5 39.36 1.87 -9 -1 -5 42.67 1.83 -9 -1 -5 38.99 1.97 -9 -1 -6 0.18 0.23 -9 -1 -6 0.25 0.27 -9 -1 -7 14.18 0.92 -9 -1 -7 16.04 1.11 -9 -2 1 36.46 1.53 -9 -2 0 9.44 0.70 -9 -2 0 7.35 0.62 -9 -2 0 7.69 0.70 -9 -2 -1 102.42 3.12 -9 -2 -1 103.75 3.28 -9 -2 -1 102.11 3.30 -9 -2 -2 33.07 1.41 -9 -2 -2 35.25 1.66 -9 -2 -2 33.56 1.57 -9 -2 -3 21.76 1.29 -9 -2 -3 19.89 1.15 -9 -2 -3 18.54 1.17 -9 -2 -4 17.53 1.10 -9 -2 -4 15.56 1.03 -9 -2 -5 32.95 1.65 -9 -2 -6 25.27 1.35 -9 -2 -6 23.94 1.36 -9 -2 -7 20.74 1.14 -9 -2 -7 22.26 1.25 -9 -2 -8 45.19 1.72 -9 -2 -8 57.72 2.04 -9 -2 -9 1.39 0.28 -9 -3 0 39.42 1.40 -9 -3 0 36.52 1.50 -9 -3 -1 1.02 0.26 -9 -3 -1 1.11 0.30 -9 -3 -2 12.11 0.72 -9 -3 -2 12.22 0.79 -9 -3 -2 11.62 0.84 -9 -3 -3 2.00 0.37 -9 -3 -3 2.33 0.39 -9 -3 -4 10.00 0.78 -9 -3 -4 8.22 0.69 -9 -3 -5 0.18 0.22 -9 -3 -5 0.06 0.16 -9 -3 -5 0.13 0.16 -9 -3 -6 0.06 0.15 -9 -3 -7 42.65 1.64 -9 -3 -7 40.24 1.55 TITL Veliks_1 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 7.644471 8.136186 14.028820 83.1948 78.1740 88.1182 ZERR 1.00 0.000151 0.000168 0.000271 0.0016 0.0017 0.0016 LATT 1 SFAC C H B O F S UNIT 34.00 40.00 2.00 2.00 8.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 48700