#------------------------------------------------------------------------------ #$Date: 2020-06-05 14:35:57 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557951.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557951 loop_ _publ_author_name 'Dizon, Glenieliz C.' 'Atkinson, George' 'Argent, Stephen P.' 'Santu, Lea T.' 'Amabilino, David B.' _publ_section_title ; Sustainable sorbitol-derived compounds for gelation of the full range of ethanol-water mixtures. ; _journal_issue 19 _journal_name_full 'Soft matter' _journal_page_first 4640 _journal_page_last 4654 _journal_paper_doi 10.1039/d0sm00343c _journal_volume 16 _journal_year 2020 _chemical_absolute_configuration syn _chemical_formula_moiety '0.5(C15 H20 O6), 0.5(C15 H18 O6)' _chemical_formula_sum 'C15 H20 O6' _chemical_formula_weight 296.31 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2019-08-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-08-06 deposited with the CCDC. 2020-04-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.31(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.7673(11) _cell_length_b 9.5601(19) _cell_length_c 31.386(6) _cell_measurement_reflns_used 1922 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 73.1210 _cell_measurement_theta_min 4.8160 _cell_volume 1429.3(5) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 120(2) _diffrn_crystal_treatment 'flash frozen in gaseous N2' _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.2349 _diffrn_detector_type 'Agilent Diffraction Atlas S2 detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 6.00 31.00 1.00 30.00 -- -38.50 38.00 -30.00 25 2 \w -49.00 32.00 1.00 30.00 -- -38.50 38.00-150.00 81 3 \w 21.00 65.00 1.00 30.00 -- 43.08 38.00 150.00 44 4 \w 5.00 87.00 1.00 30.00 -- 43.08-125.00 -60.00 82 5 \w 13.00 117.00 1.00 30.00 -- 43.08 77.00-180.00 104 6 \w 32.00 136.00 1.00 120.00 -- 104.50 -77.00-120.00 104 7 \w 33.00 104.00 1.00 120.00 -- 104.50-125.00-150.00 71 8 \w 73.00 136.00 1.00 120.00 -- 104.50 77.00 150.00 63 9 \w 77.00 104.00 1.00 120.00 -- 104.50 61.00 120.00 27 10 \w 141.00 172.00 1.00 120.00 -- 104.50 45.00-150.00 31 11 \w 85.00 160.00 1.00 120.00 -- 104.50 61.00-180.00 75 12 \w 78.00 103.00 1.00 120.00 -- 104.50 61.00 90.00 25 13 \w 78.00 127.00 1.00 120.00 -- 104.50 61.00 150.00 49 14 \w 73.00 102.00 1.00 120.00 -- 104.50 77.00 90.00 29 15 \w 46.00 97.00 1.00 120.00 -- 104.50 -45.00 -30.00 51 16 \w 57.00 84.00 1.00 120.00 -- 104.50 -30.00 0.00 27 17 \w 129.00 177.00 1.00 120.00 -- 104.50 77.00 120.00 48 18 \w 74.00 99.00 1.00 120.00 -- 104.50 77.00 120.00 25 19 \w 115.00 176.00 1.00 120.00 -- 104.50 77.00 90.00 61 20 \w 100.00 171.00 1.00 120.00 -- 104.50 45.00 60.00 71 21 \w 81.00 106.00 1.00 120.00 -- 104.50 45.00 90.00 25 22 \w 82.00 109.00 1.00 120.00 -- 104.50 45.00 150.00 27 23 \w 60.00 89.00 1.00 120.00 -- 104.50 -30.00 30.00 29 24 \w 40.00 71.00 1.00 120.00 -- 104.50 -45.00 90.00 31 ; _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'SuperNova, Atlas S2' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0114626000 _diffrn_orient_matrix_UB_12 -0.0549525000 _diffrn_orient_matrix_UB_13 0.0460028000 _diffrn_orient_matrix_UB_21 0.2926554000 _diffrn_orient_matrix_UB_22 0.0624648000 _diffrn_orient_matrix_UB_23 0.0103597000 _diffrn_orient_matrix_UB_31 -0.1366117000 _diffrn_orient_matrix_UB_32 0.1383456000 _diffrn_orient_matrix_UB_33 0.0135340000 _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_wavelength_determination fundamental _diffrn_reflns_av_R_equivalents 0.1240 _diffrn_reflns_av_unetI/netI 0.1544 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 8745 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 58.931 _diffrn_reflns_theta_max 58.931 _diffrn_reflns_theta_min 4.229 _diffrn_source 'microfocus sealed tube' _diffrn_source_current 0.8 _diffrn_source_power 0.04 _diffrn_source_target Cu _diffrn_source_type 'Agilent Diffraction microfocus tube' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.892 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.814 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.377 _exptl_crystal_description needle _exptl_crystal_F_000 632 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water' _exptl_crystal_size_max 0.265 _exptl_crystal_size_mid 0.028 _exptl_crystal_size_min 0.022 _refine_diff_density_max 0.412 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.080 _refine_ls_abs_structure_details ; Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 1.0(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 449 _refine_ls_number_reflns 4045 _refine_ls_number_restraints 697 _refine_ls_restrained_S_all 0.980 _refine_ls_R_factor_all 0.1156 _refine_ls_R_factor_gt 0.0882 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.0156P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2019 _refine_ls_wR_factor_ref 0.2243 _reflns_Friedel_coverage 0.841 _reflns_Friedel_fraction_full 0.969 _reflns_Friedel_fraction_max 0.969 _reflns_number_gt 2892 _reflns_number_total 4045 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sm00343c2.cif _cod_data_source_block MBS-Cinn _cod_depositor_comments 'Adding full bibliography for 1557951--1557952.cif.' _cod_database_code 1557951 _nottingham_internal_coll_name OGPALA _nottingham_internal_coll_number 17024 _nottingham_internal_coll_client GPA/DBA _nottingham_internal_coll_type custom _nottingham_internal_coll_frame_method '\w scans' _nottingham_internal_coll_frame_time '30.00, 120.00' _nottingham_internal_coll_frame_width 1.00 _nottingham_internal_coll_user pcxga2 _nottingham_internal_coll_date 12/05/2017 _nottingham_internal_coll_location NOTTS _nottingham_internal_coll_instrument 'GVB, PL13110001' _nottingham_internal_process_date 25/05/2017 _nottingham_internal_process_user pcxga2 _nottingham_internal_solution_date 14/06/2019 _nottingham_internal_solution_user pczspa _nottingham_internal_refinement_date 20/06/2019 _nottingham_internal_refinement_user pczspa _nottingham_internal_validation_date 20/06/2019 _nottingham_internal_validation_user pczspa _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C15 H19 O6' _chemical_oxdiff_usercomment 'OGPALA #17024 GVB-1351 IN FOMBLIM ON A MICROMOUNT FOR GPA/DBA' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.981 _shelx_estimated_absorpt_t_min 0.798 _reflns_odcompleteness_completeness 99.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 67.13 _olex2_refinement_description ; 1. Others Fixed Uiso: H1AA(0.041) H1AB(0.041) H2A(0.06) H3A(0.029) H4A(0.047) H5A(0.028) H7A(0.029) H8A(0.05) H9A(0.029) H11C(0.034) H11D(0.034) H12A(0.051) H13A(0.028) H14C(0.03) H15A(0.034) H17A(0.04) H18A(0.042) H19A(0.048) H20A(0.048) H21A(0.045) H1BA(0.046) H1BB(0.046) H2B(0.059) H3B(0.035) H5B(0.033) H7B(0.032) H8B(0.047) H9B(0.035) H11A(0.037) H11B(0.037) H13B(0.034) H14B(0.035) H14A(0.035) H15B(0.045) H21B(0.056) H20B(0.068) H19B(0.056) H18B(0.056) H17B(0.047) H15C(0.043) H21C(0.056) H20C(0.061) H19C(0.062) H18C(0.051) H17C(0.048) Fixed X: H1AA(0.451788) H1AB(0.69351) H2A(0.363267) H3A(0.331452) H4A(0.817149) H5A(0.873004) H7A(0.921497) H8A(0.590975) H9A(1.105617) H11C(0.868886) H11D(1.101998) H12A(1.400355) H13A(0.84619) H14C(0.333068) H15A(0.646186) H17A(0.124405) H18A(-0.142387) H19A(-0.124605) H20A(0.17681) H21A(0.447688) H1BA(1.031028) H1BB(1.340626) H2B(1.15156) H3B(0.916424) H5B(1.18289) H7B(1.088104) H8B(0.586787) H9B(0.986319) H11A(0.623695) H11B(0.517669) H13B(0.906164) H14B(0.397394) H14A(0.379636) H15B(0.639015) H21B(0.449929) H20B(0.172317) H19B(-0.122867) H18B(-0.147642) H17B(0.134464) H15C(0.663741) H21C(0.473021) H20C(0.144993) H19C(-0.204772) H18C(-0.237506) H17C(0.076371) Fixed Y: H1AA(1.333983) H1AB(1.397535) H2A(1.458037) H3A(1.173855) H4A(1.203282) H5A(1.15924) H7A(1.002541) H8A(0.881764) H9A(0.934367) H11C(0.680616) H11D(0.760417) H12A(0.684592) H13A(1.028268) H14C(0.876979) H15A(1.059747) H17A(0.793284) H18A(0.750783) H19A(0.905448) H20A(1.097315) H21A(1.137206) H1BA(0.354192) H1BB(0.418902) H2B(0.212566) H3B(0.477804) H5B(0.655907) H7B(0.801909) H8B(0.68802) H9B(0.898056) H11A(1.064093) H11B(0.974851) H13B(0.721499) H14B(0.565156) H14A(0.577556) H15B(0.773367) H21B(0.84311) H20B(0.801084) H19B(0.608843) H18B(0.455832) H17B(0.494941) H15C(0.733411) H21C(0.759654) H20C(0.70718) H19C(0.542832) H18C(0.436034) H17C(0.494706) Fixed Z: H1AA(0.856598) H1AB(0.828186) H2A(0.781488) H3A(0.79774) H4A(0.764955) H5A(0.841047) H7A(0.783826) H8A(0.763102) H9A(0.851666) H11C(0.818642) H11D(0.792407) H12A(0.835651) H13A(0.906544) H14C(0.922227) H15A(0.972093) H17A(0.979865) H18A(1.038895) H19A(1.096634) H20A(1.096095) H21A(1.037595) H1BA(0.652506) H1BB(0.654549) H2B(0.699852) H3B(0.714292) H5B(0.654099) H7B(0.708139) H8B(0.712661) H9B(0.642795) H11A(0.653745) H11B(0.69333) H13B(0.594887) H14B(0.582648) H14A(0.585469) H15B(0.535759) H21B(0.468025) H20B(0.406732) H19B(0.402201) H18B(0.459911) H17B(0.521037) H15C(0.527222) H21C(0.457264) H20C(0.402541) H19C(0.413054) H18C(0.479299) H17C(0.535071) ; _shelx_res_file ; TITL OGPALA in P21 #4 ogpala.res created by SHELXL-2018/3 at 12:37:26 on 05-Aug-2019 REM reset to P21 #4 CELL 1.54184 4.767274 9.560141 31.385676 90 92.3131 90 ZERR 4 0.001142 0.001854 0.005849 0 0.0207 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 60 80 24 EQIV $1 -1+X,1+Y,+Z EQIV $2 -1+X,+Y,+Z DFIX 1.378 0.015 C19A C20A DFIX 1.378 0.015 C18A C19A DFIX 1.384 0.011 C20A C21A DFIX 1.384 0.011 C17A C18A DFIX 1.394 0.013 C16A C21A DFIX 1.394 0.013 C16A C17A DFIX 1.467 0.017 C15A C16A DFIX 1.319 0.023 C14A C15A DFIX 1.378 0.015 C19B C20B DFIX 1.378 0.015 C18B C19B DFIX 1.384 0.011 C20B C21B DFIX 1.384 0.011 C17B C18B DFIX 1.394 0.013 C16B C21B DFIX 1.394 0.013 C16B C17B DFIX 1.467 0.017 C15B C16B DFIX 1.319 0.023 C14B C15B DFIX 1.378 0.015 C19C C20C DFIX 1.384 0.011 C20C C21C DFIX 1.394 0.013 C16C C21C DFIX 1.467 0.017 C15C C16C DFIX 1.319 0.023 C14B C15C DFIX 1.378 0.015 C18C C19C DFIX 1.384 0.001 C17C C18C DFIX 1.394 0.013 C16C C17C DANG 2.492 0.031 C14A C16A DANG 2.387 0.02 C17A C21A DANG 2.492 0.038 C15A C21A DANG 2.492 0.038 C15A C17A DANG 2.414 0.018 C16A C18A DANG 2.396 0.019 C17A C19A DANG 2.384 0.021 C18A C20A DANG 2.396 0.019 C19A C21A DANG 2.414 0.018 C16A C20A DANG 2.492 0.031 C14B C16B DANG 2.387 0.02 C17B C21B DANG 2.492 0.038 C15B C21B DANG 2.492 0.038 C15B C17B DANG 2.414 0.018 C16B C18B DANG 2.396 0.019 C17B C19B DANG 2.384 0.021 C18B C20B DANG 2.396 0.019 C19B C21B DANG 2.414 0.018 C16B C20B DANG 2.492 0.031 C14B C16C DANG 2.492 0.038 C15C C21C DANG 2.396 0.019 C19C C21C DANG 2.414 0.018 C16C C20C DANG 2.414 0.018 C16C C18C DANG 2.384 0.021 C18C C20C DANG 2.387 0.02 C17C C21C DANG 2.492 0.038 C15C C17C DANG 2.396 0.019 C17C C19C FLAT C16A C15A C17A C21A FLAT C14A C15A C16A C17A FLAT C13A C14A C15A C16A FLAT C16A C17A C18A C19A FLAT C17A C18A C19A C20A FLAT C18A C19A C20A C21A FLAT C19A C20A C21A C16A FLAT C20A C21A C16A C17A FLAT C21A C16A C17A C18A FLAT C16B C15B C17B C21B FLAT C14B C15B C16B C17B FLAT C13B C14B C15B C16B FLAT C16B C17B C18B C19B FLAT C17B C18B C19B C20B FLAT C18B C19B C20B C21B FLAT C19B C20B C21B C16B FLAT C20B C21B C16B C17B FLAT C21B C16B C17B C18B FLAT C13B C14B C15C C16C FLAT C19C C20C C21C C16C FLAT C18C C19C C20C C21C FLAT C16C C15C C17C C21C FLAT C14B C15C C16C C17C FLAT C16C C17C C18C C19C FLAT C17C C18C C19C C20C FLAT C20C C21C C16C C17C FLAT C21C C16C C17C C18C SIMU C14B C15B C16B C17B C18B C19B C20B C21B C15C C16C C17C C18C C19C C20C = C21C RIGU ISOR 0.005 0.01 C16C C16B C15C C15B ISOR 0.005 0.01 C11B L.S. 8 PLAN 10 SIZE 0.022 0.028 0.265 TEMP -153(2) HTAB O2A O4B_$1 HTAB O8A O8B HTAB O8B O4B_$2 BOND fmap 2 acta SHEL 999 0.9 OMIT -3 6 21 OMIT 2 2 11 OMIT 4 1 26 OMIT 2 -10 2 OMIT -2 -8 4 OMIT -5 4 1 OMIT 2 2 13 OMIT -4 5 4 OMIT -3 -6 5 REM REM REM WGHT 0.086300 0.015600 FVAR 6.30928 0.66211 C1A 1 0.507516 1.351324 0.827014 11.00000 0.05250 0.01873 = 0.03191 0.00332 -0.00040 0.00868 AFIX 23 H1AA 2 0.451788 1.333983 0.856598 11.00000 -1.20000 H1AB 2 0.693510 1.397535 0.828186 11.00000 -1.20000 AFIX 0 O2A 3 0.308417 1.438306 0.805867 11.00000 0.05412 0.02478 = 0.04132 0.00052 -0.00414 0.01420 AFIX 147 H2A 2 0.363267 1.458037 0.781488 11.00000 -1.50000 AFIX 0 C3A 1 0.524572 1.212687 0.802949 11.00000 0.02286 0.01475 = 0.03446 0.00218 -0.00310 0.00432 AFIX 13 H3A 2 0.331452 1.173855 0.797740 11.00000 -1.20000 AFIX 0 O4A 3 0.652134 1.234226 0.763447 11.00000 0.03502 0.02473 = 0.03370 0.00046 0.00211 0.00594 AFIX 147 H4A 2 0.817149 1.203282 0.764955 11.00000 -1.50000 AFIX 0 C5A 1 0.700476 1.110396 0.829588 11.00000 0.02050 0.01749 = 0.03274 -0.00336 -0.00175 0.00054 AFIX 13 H5A 2 0.873004 1.159240 0.841047 11.00000 -1.20000 AFIX 0 O6A 3 0.528449 1.072281 0.864815 11.00000 0.02508 0.01750 = 0.03219 0.00129 -0.00356 0.00081 C7A 1 0.787272 0.977201 0.806254 11.00000 0.02574 0.01994 = 0.02759 0.00054 -0.00305 0.00280 AFIX 13 H7A 2 0.921497 1.002541 0.783826 11.00000 -1.20000 AFIX 0 O8A 3 0.550007 0.914532 0.786893 11.00000 0.03287 0.03154 = 0.03410 -0.00413 -0.00937 0.00055 AFIX 147 H8A 2 0.590975 0.881764 0.763102 11.00000 -1.50000 AFIX 0 C9A 1 0.937193 0.883669 0.839530 11.00000 0.01047 0.02621 = 0.03630 0.00045 -0.00533 0.00489 AFIX 13 H9A 2 1.105617 0.934367 0.851666 11.00000 -1.20000 AFIX 0 O10A 3 0.752686 0.854067 0.873219 11.00000 0.03289 0.01733 = 0.03054 0.00150 -0.00281 0.00443 C11A 1 1.030999 0.745199 0.821252 11.00000 0.02939 0.01827 = 0.03640 0.00305 -0.00502 0.00477 AFIX 23 H11C 2 0.868886 0.680616 0.818642 11.00000 -1.20000 H11D 2 1.101998 0.760417 0.792407 11.00000 -1.20000 AFIX 0 O12A 3 1.248174 0.683555 0.848237 11.00000 0.03325 0.02342 = 0.04559 0.00242 -0.00193 0.01509 AFIX 147 H12A 2 1.400355 0.684592 0.835651 11.00000 -1.50000 AFIX 0 C13A 1 0.675434 0.980686 0.893944 11.00000 0.02160 0.01785 = 0.02970 -0.00537 -0.00696 0.00489 AFIX 13 H13A 2 0.846190 1.028268 0.906544 11.00000 -1.20000 AFIX 0 C14A 1 0.478024 0.942771 0.928645 11.00000 0.01953 0.01904 = 0.03573 0.00196 -0.00354 0.00253 AFIX 43 H14C 2 0.333068 0.876979 0.922227 11.00000 -1.20000 AFIX 0 C15A 1 0.496558 0.995623 0.966818 11.00000 0.02079 0.02307 = 0.04031 -0.00288 -0.00295 -0.00282 AFIX 43 H15A 2 0.646186 1.059747 0.972093 11.00000 -1.20000 AFIX 0 C16A 1 0.317752 0.969435 1.002654 11.00000 0.02724 0.01956 = 0.03617 -0.00165 -0.00345 0.00381 C17A 1 0.137343 0.855134 1.003554 11.00000 0.03118 0.02953 = 0.03916 -0.00175 -0.00593 0.00232 AFIX 43 H17A 2 0.124405 0.793284 0.979865 11.00000 -1.20000 AFIX 0 C18A 1 -0.023328 0.830415 1.038480 11.00000 0.03143 0.02214 = 0.04966 0.00557 -0.00632 -0.00789 AFIX 43 H18A 2 -0.142387 0.750783 1.038895 11.00000 -1.20000 AFIX 0 C19A 1 -0.011288 0.921453 1.072902 11.00000 0.03895 0.04414 = 0.03726 0.00396 0.00094 0.00111 AFIX 43 H19A 2 -0.124605 0.905448 1.096634 11.00000 -1.20000 AFIX 0 C20A 1 0.165653 1.035065 1.072494 11.00000 0.05604 0.03058 = 0.03219 -0.01220 0.00076 0.00590 AFIX 43 H20A 2 0.176810 1.097315 1.096095 11.00000 -1.20000 AFIX 0 C21A 1 0.326891 1.058178 1.037631 11.00000 0.03939 0.03499 = 0.03718 -0.00651 -0.00293 -0.00379 AFIX 43 H21A 2 0.447688 1.137206 1.037595 11.00000 -1.20000 AFIX 0 C1B 1 1.185879 0.386037 0.672125 11.00000 0.05646 0.02601 = 0.03031 -0.00702 -0.01252 0.00537 AFIX 23 H1BA 2 1.031028 0.354192 0.652506 11.00000 -1.20000 H1BB 2 1.340626 0.418902 0.654549 11.00000 -1.20000 AFIX 0 O2B 3 1.282825 0.270290 0.697454 11.00000 0.04218 0.02209 = 0.05230 0.00054 -0.01126 0.00010 AFIX 147 H2B 2 1.151560 0.212566 0.699852 11.00000 -1.50000 AFIX 0 C3B 1 1.083807 0.506631 0.698209 11.00000 0.02539 0.02506 = 0.03609 -0.00133 -0.00727 0.00069 AFIX 13 H3B 2 0.916424 0.477804 0.714292 11.00000 -1.20000 AFIX 0 O4B 3 1.303444 0.552703 0.727040 11.00000 0.03388 0.02627 = 0.03640 -0.00289 -0.01123 -0.00043 C5B 1 1.011806 0.631540 0.669958 11.00000 0.02637 0.02376 = 0.03174 -0.00142 -0.00633 -0.00165 AFIX 13 H5B 2 1.182890 0.655907 0.654099 11.00000 -1.20000 AFIX 0 O6B 3 0.796473 0.586068 0.638909 11.00000 0.02740 0.02227 = 0.03529 -0.00205 -0.01030 -0.00220 C7B 1 0.918546 0.762068 0.692758 11.00000 0.01762 0.02208 = 0.03941 -0.00077 -0.00723 -0.00138 AFIX 13 H7B 2 1.088104 0.801909 0.708139 11.00000 -1.20000 AFIX 0 O8B 3 0.716753 0.737648 0.723393 11.00000 0.02957 0.02389 = 0.03996 -0.00183 -0.00090 -0.00542 AFIX 147 H8B 2 0.586787 0.688020 0.712661 11.00000 -1.50000 AFIX 0 C9B 1 0.820952 0.869076 0.659312 11.00000 0.02919 0.01700 = 0.04121 -0.00283 -0.00500 -0.00255 AFIX 13 H9B 2 0.986319 0.898056 0.642795 11.00000 -1.20000 AFIX 0 O10B 3 0.613383 0.810532 0.630297 11.00000 0.03016 0.01850 = 0.03728 -0.00081 -0.00694 -0.00050 C11B 1 0.684631 1.000841 0.677319 11.00000 0.03972 0.01442 = 0.03687 -0.00361 -0.00163 -0.00159 AFIX 23 H11A 2 0.623695 1.064093 0.653745 11.00000 -1.20000 H11B 2 0.517669 0.974851 0.693330 11.00000 -1.20000 AFIX 0 O12B 3 0.885758 1.069689 0.704928 11.00000 0.03839 0.02156 = 0.04564 -0.00612 -0.00519 0.00107 C13B 1 0.731709 0.692219 0.609134 11.00000 0.02969 0.02285 = 0.03149 -0.00267 -0.00344 -0.00008 AFIX 13 H13B 2 0.906164 0.721499 0.594887 11.00000 -1.20000 AFIX 0 C14B 1 0.520275 0.639914 0.576341 11.00000 0.01658 0.03323 = 0.03825 0.00245 -0.00293 -0.00396 PART 1 AFIX 43 H14B 2 0.397394 0.565156 0.582648 21.00000 -1.20000 AFIX 43 PART 0 PART 2 H14A 2 0.379636 0.577556 0.585469 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C15B 1 0.508768 0.699281 0.538982 21.00000 0.03743 0.03647 = 0.03832 0.00200 -0.00428 -0.00524 AFIX 43 H15B 2 0.639015 0.773367 0.535759 21.00000 -1.20000 AFIX 0 C16B 1 0.326988 0.670601 0.500806 21.00000 0.04011 0.03855 = 0.04102 -0.00297 -0.00794 0.00631 C21B 1 0.331871 0.763066 0.466470 21.00000 0.05040 0.03767 = 0.05082 0.00094 -0.01888 -0.00188 AFIX 43 H21B 2 0.449929 0.843110 0.468025 21.00000 -1.20000 AFIX 0 C20B 1 0.165070 0.738410 0.430150 21.00000 0.06551 0.05513 = 0.04635 0.00682 -0.02477 0.01302 AFIX 43 H20B 2 0.172317 0.801084 0.406732 21.00000 -1.20000 AFIX 0 C19B 1 -0.010683 0.624804 0.427438 21.00000 0.04599 0.05376 = 0.03997 -0.00183 -0.01701 0.01677 AFIX 43 H19B 2 -0.122867 0.608843 0.402201 21.00000 -1.20000 AFIX 0 C18B 1 -0.024253 0.533867 0.461379 21.00000 0.04800 0.04436 = 0.04518 -0.00455 -0.01922 0.00686 AFIX 43 H18B 2 -0.147642 0.455832 0.459911 21.00000 -1.20000 AFIX 0 C17B 1 0.144248 0.557651 0.497664 21.00000 0.04148 0.04229 = 0.03309 0.00042 -0.00617 0.00284 AFIX 43 H17B 2 0.134464 0.494941 0.521037 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C15C 1 0.516023 0.674380 0.535817 -21.00000 0.03453 0.03634 = 0.03739 0.00141 -0.00035 0.00088 AFIX 43 H15C 2 0.663741 0.733411 0.527222 -21.00000 -1.20000 AFIX 0 C16C 1 0.309179 0.632261 0.502149 -21.00000 0.03840 0.03775 = 0.03894 -0.00148 -0.00218 0.00362 C21C 1 0.327094 0.694616 0.462133 -21.00000 0.05805 0.03671 = 0.04476 0.00281 -0.00465 0.00249 AFIX 43 H21C 2 0.473021 0.759654 0.457264 -21.00000 -1.20000 AFIX 0 C20C 1 0.133569 0.662378 0.429433 -21.00000 0.05790 0.04978 = 0.04277 0.00163 -0.00969 0.00856 AFIX 43 H20C 2 0.144993 0.707180 0.402541 -21.00000 -1.20000 AFIX 0 C19C 1 -0.074794 0.565932 0.435703 -21.00000 0.05561 0.04935 = 0.04928 0.00042 -0.01369 0.00853 AFIX 43 H19C 2 -0.204772 0.542832 0.413054 -21.00000 -1.20000 AFIX 0 C18C 1 -0.094319 0.503007 0.474908 -21.00000 0.04180 0.04166 = 0.04332 -0.00724 -0.01184 0.01076 AFIX 43 H18C 2 -0.237506 0.436034 0.479299 -21.00000 -1.20000 AFIX 0 C17C 1 0.094333 0.537149 0.507948 -21.00000 0.04264 0.03595 = 0.04022 -0.00590 -0.00721 0.00007 AFIX 43 H17C 2 0.076371 0.494706 0.535071 -21.00000 -1.20000 AFIX 0 HKLF 4 REM OGPALA in P21 #4 REM wR2 = 0.2243, GooF = S = 1.056, Restrained GooF = 0.980 for all data REM R1 = 0.0882 for 2892 Fo > 4sig(Fo) and 0.1156 for all 4045 data REM 449 parameters refined using 697 restraints END WGHT 0.0863 0.0000 REM Highest difference peak 0.412, deepest hole -0.282, 1-sigma level 0.080 Q1 1 0.2693 1.0531 0.8506 11.00000 0.05 0.41 Q2 1 1.2140 0.7354 0.8070 11.00000 0.05 0.34 Q3 1 0.6812 0.8642 0.8198 11.00000 0.05 0.32 Q4 1 1.0197 0.2640 0.6971 11.00000 0.05 0.31 Q5 1 0.7309 1.0749 0.8709 11.00000 0.05 0.31 Q6 1 1.0601 0.8637 0.6608 11.00000 0.05 0.31 Q7 1 0.1266 1.4634 0.8411 11.00000 0.05 0.30 Q8 1 0.3263 0.9370 0.7812 11.00000 0.05 0.29 Q9 1 0.2242 1.3626 0.8305 11.00000 0.05 0.29 Q10 1 0.5363 0.5916 0.6294 11.00000 0.05 0.29 ; _shelx_res_checksum 51074 _shelx_hkl_file ; 0 -11 9-284.241 970.164 8 0 -11 10-54.6656 602.169 8 0 -11 11 1434.13 814.885 8 0 -11 12 2183.78 706.889 8 0 -11 13 1020.33 611.586 8 0 -10 8 2812.29 1523.51 13 0 -10 9 455.814 588.495 13 0 -10 10 399.117 1471.05 13 0 -10 11 1700.94 1220.30 13 0 -10 12 1983.99 1160.01 13 0 -10 12 494.207 695.040 8 0 -10 13 4711.25 1857.91 8 0 -10 13 4802.61 1475.20 13 0 -10 14 2159.99 1022.43 8 0 -10 15 3291.15 1495.07 8 0 -10 16 1456.92 541.267 8 0 -10 17 3756.62 1239.25 8 0 -10 18 619.918 630.975 8 0 -10 19 1749.88 957.461 11 0 -10 19 3559.45 1113.34 8 0 -10 20 5270.07 1244.65 11 0 -10 20 9072.05 1518.93 8 0 -10 21 814.034 494.214 11 0 -9 11-763.410 1020.67 13 0 -9 12 6106.91 2627.41 13 0 -9 13 6302.72 2047.68 13 0 -9 14 14766.8 2943.94 13 0 -9 15 754.705 882.853 8 0 -9 15 1155.95 1107.64 13 0 -9 16 248.780 700.832 8 0 -9 16 162.931 641.567 13 0 -9 17 5214.76 1575.10 13 0 -9 17 4294.58 1626.07 8 0 -9 18 5299.09 1715.60 8 0 -9 18 8279.64 2050.74 13 0 -9 19-133.112 780.430 8 0 -9 19 793.035 872.585 13 0 -9 20 5179.03 1480.03 8 0 -9 20 5708.38 1409.88 13 0 -9 21 599.818 750.066 13 0 -9 21-248.430 514.372 8 0 -9 22-42.6175 476.405 11 0 -9 22 763.756 669.772 8 0 -9 23 368.252 561.231 11 0 -9 23 736.880 652.168 8 0 -9 24 3680.04 1050.11 8 0 -9 24 1696.57 840.529 11 0 -9 25 2020.11 844.214 11 0 -8 0 10830.0 5909.34 5 0 -8 1 16979.9 7531.77 5 0 -8 -1 16864.6 7119.19 5 0 -8 -2 7819.25 5267.95 5 0 -8 2 7294.93 4615.42 5 0 -8 3 4009.31 2795.34 5 0 -8 4 2584.57 3716.96 5 0 -8 5 17503.4 6401.80 5 0 -8 6 7153.07 4249.59 5 0 -8 7 6513.78 3741.37 5 0 -8 8 16820.3 6038.58 5 0 -8 9 9789.63 4437.59 5 0 -8 13 4153.25 1924.41 13 0 -8 14 17131.6 3284.38 13 0 -8 15 4006.51 1836.68 13 0 -8 16-46.8379 1599.52 8 0 -8 16 2253.13 1212.53 13 0 -8 17 12499.1 2924.24 13 0 -8 17 10035.3 2848.83 8 0 -8 18 4028.28 1606.11 13 0 -8 18 5026.89 2536.22 8 0 -8 19 1378.72 1384.88 8 0 -8 19 1469.99 1062.55 13 0 -8 20 3626.60 1599.03 13 0 -8 20 2914.85 1493.49 8 0 -8 21 4816.11 1645.50 13 0 -8 21 4257.11 1708.40 8 0 -8 22 3335.65 1399.60 8 0 -8 22 3525.21 1422.15 13 0 -8 23 1129.50 757.883 13 0 -8 23 2037.62 1177.45 8 0 -8 23 882.184 948.853 11 0 -8 24 838.809 819.178 11 0 -8 24 186.016 726.177 8 0 -8 24 645.969 671.472 13 0 -8 25 5648.60 1477.91 8 0 -8 25 3605.33 1349.34 11 0 -8 25 3896.20 1075.49 13 0 -8 26 597.077 900.331 13 0 -8 26 1051.72 876.989 11 0 -8 26-151.613 696.317 8 0 -8 27 989.705 605.336 11 0 -8 27 918.160 553.367 8 0 -8 28 1173.04 629.489 11 0 -8 28 933.467 448.470 8 0 -7 1 5154.09 4193.89 5 0 -7 2 1379.81 2543.08 5 0 -7 3 11992.4 6046.06 5 0 -7 4 3004.78 2166.16 5 0 -7 5 297.046 1406.39 5 0 -7 6 2429.85 1819.01 5 0 -7 7 5745.88 3424.46 5 0 -7 8 1483.18 2609.90 5 0 -7 9 1167.03 1638.88 5 0 -7 10 5782.51 3936.44 5 0 -7 11 51.5107 1180.65 5 0 -7 12 9387.87 4775.02 5 0 -7 13 1836.44 2019.25 5 0 -7 14 7701.54 4603.83 5 0 -7 14 12562.8 2983.71 13 0 -7 15 4191.70 1603.77 13 0 -7 15 714.547 1678.95 5 0 -7 16 1532.87 1230.09 13 0 -7 17 6024.31 2172.93 13 0 -7 17 3321.16 1561.18 8 0 -7 18-263.320 1131.30 8 0 -7 18 2658.93 2026.89 13 0 -7 19-2696.42 2078.08 8 0 -7 19 571.396 747.322 13 0 -7 20 4058.13 2336.78 8 0 -7 20 433.686 855.228 13 0 -7 21 1755.01 1094.45 8 0 -7 21 1552.43 1602.04 13 0 -7 22 1969.23 1235.73 8 0 -7 22 2267.12 1317.44 13 0 -7 23 1143.56 1294.37 13 0 -7 23 588.471 1119.74 8 0 -7 24 5863.36 1853.57 13 0 -7 24 5784.75 1921.97 8 0 -7 24 4464.81 1918.44 11 0 -7 25 9888.63 2319.96 8 0 -7 25 8749.60 2332.89 11 0 -7 25 10655.0 2151.42 13 0 -7 26 2646.43 1117.18 8 0 -7 26 2540.16 1216.36 13 0 -7 26 2090.95 1252.89 11 0 -7 27 719.904 764.170 8 0 -7 27 100.719 458.377 13 0 -7 27 745.094 827.829 11 0 -7 28 260.833 453.656 8 0 -7 28 702.202 797.495 11 0 -7 28 90.8164 605.303 13 0 -7 29 298.742 494.513 8 0 -7 29 409.972 569.915 11 0 -7 30 367.511 484.850 11 0 -7 30 784.340 586.057 8 0 -7 31 3729.09 917.665 8 0 -7 31 2566.48 869.086 11 0 -6 0 47334.6 7468.70 3 0 -6 1 1355.55 1421.23 3 0 -6 -1 239.207 686.003 3 0 -6 -2 79399.8 9549.65 3 0 -6 3 9803.04 4124.77 5 0 -6 -3 9217.11 3399.82 3 0 -6 4 6910.88 3434.93 5 0 -6 -4 8336.29 3009.70 3 0 -6 5 9927.82 4448.26 5 0 -6 -5 10936.9 3762.17 3 0 -6 -6 14389.2 4609.63 3 0 -6 6 20351.5 9126.13 5 0 -6 -7 8095.23 3381.89 3 0 -6 7 13164.3 7518.23 5 0 -6 8 21551.7 5790.83 5 0 -6 -8 20724.7 5601.25 3 0 -6 -9 6379.99 3236.30 3 0 -6 9 7193.92 3579.44 5 0 -6 -10 13555.1 4901.50 3 0 -6 10 11302.8 4128.75 5 0 -6 11 3629.17 2401.27 5 0 -6 -11 3082.33 2347.91 3 0 -6 12 3143.29 2208.27 5 0 -6 -12 3567.75 2745.80 3 0 -6 -13-193.023 810.825 3 0 -6 13-499.604 822.070 22 0 -6 13-643.366 2259.41 5 0 -6 14 18473.4 2994.18 22 0 -6 14 19242.2 3667.11 13 0 -6 14 14161.3 4836.49 5 0 -6 15 11705.5 2465.28 22 0 -6 15 10203.3 2898.28 13 0 -6 15 5882.55 3194.07 5 0 -6 16 9381.15 2088.49 22 0 -6 16 4569.89 2945.12 5 0 -6 16 9464.50 2333.43 13 0 -6 17 4168.31 1340.15 22 0 -6 17 855.592 2527.78 5 0 -6 17 2836.90 880.580 13 0 -6 18 8074.20 2222.37 8 0 -6 18 8887.08 2438.67 13 0 -6 18 4909.34 3604.12 5 0 -6 19 13112.1 3004.72 13 0 -6 19 11067.9 2682.24 8 0 -6 19 8804.60 4125.46 5 0 -6 20 3556.48 2415.09 8 0 -6 20 751.055 1423.21 13 0 -6 21 1862.84 1191.20 8 0 -6 21 2577.08 962.492 13 0 -6 22 1758.33 1161.89 13 0 -6 22 161.117 696.244 8 0 -6 23 1270.42 970.089 8 0 -6 23 997.455 1308.78 13 0 -6 24 2099.96 1486.73 11 0 -6 24 2788.98 1603.93 8 0 -6 24 2958.05 1162.51 13 0 -6 25 702.957 1281.44 11 0 -6 25 57.2336 870.660 13 0 -6 25 1321.04 1399.01 8 0 -6 26 2740.29 1589.90 8 0 -6 26 2225.05 1359.46 11 0 -6 26 3176.31 1582.06 13 0 -6 27 4795.40 1782.95 8 0 -6 27 4563.93 1556.95 11 0 -6 27 5166.58 1610.66 13 0 -6 28 169.095 582.899 13 0 -6 28 49.9994 791.381 8 0 -6 28 221.028 593.099 11 0 -6 29 1400.91 857.661 13 0 -6 29 1492.20 945.195 8 0 -6 29 1004.29 861.258 11 0 -6 30 332.220 513.572 11 0 -6 30-223.127 608.907 8 0 -6 31 1784.61 778.784 11 0 -6 31 3035.94 1086.39 8 0 -6 32 1725.91 721.339 8 0 -6 32 1003.08 661.095 11 0 -6 33-28.3897 379.598 8 0 -6 33 194.128 251.163 11 0 -5 0-259.366 776.751 3 0 -5 -1 5600.93 2393.88 3 0 -5 1 4977.97 2502.20 3 0 -5 -2 24621.1 4661.70 3 0 -5 2 19000.4 4473.73 3 0 -5 -3 8986.10 3008.24 3 0 -5 -4 38813.7 6155.02 3 0 -5 4 33929.9 6700.13 5 0 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3047.96 11 0 2 28 7695.58 1938.49 11 0 2 28 8850.30 1964.09 17 0 2 29 5149.06 1609.65 17 0 2 29 4681.27 1461.68 11 0 2 30 1672.82 884.927 11 0 2 30 1300.82 778.648 17 0 2 31 8155.28 1755.94 17 0 2 31 9691.13 2132.86 11 0 2 32 5174.64 1375.60 17 0 2 32 5964.44 1536.62 11 0 2 33 4357.72 1235.87 11 0 2 34 912.688 691.754 11 0 2 35 1367.58 545.905 11 0 2 35 1439.85 606.560 15 0 2 36 1090.42 516.193 15 0 2 37 3633.02 699.329 15 0 2 38 751.406 318.560 15 0 3 0-496.884 858.216 2 0 3 0-921.787 1213.73 4 0 3 1 5506.77 1899.67 4 0 3 -1 4835.61 1802.79 2 0 3 -1 5672.95 1924.37 4 0 3 1 4676.69 1708.52 2 0 3 -2 1989.54 1025.43 2 0 3 2 1944.48 1003.71 2 0 3 -2 1464.19 1373.90 4 0 3 -3 35021.1 4723.79 2 0 3 -3 28177.0 3623.49 4 0 3 -4 9454.29 2793.80 2 0 3 -4 7593.53 2011.88 4 0 3 -5 46886.4 4635.25 4 0 3 -5 58514.6 6482.62 2 0 3 -6 48980.0 4538.40 4 0 3 -6 64094.4 6956.74 2 0 3 -7 96602.7 8919.76 2 0 3 -7 74327.9 5364.31 4 0 3 -8 63947.3 4772.68 4 0 3 -8 78105.1 8710.00 2 0 3 -9 15934.6 4180.32 2 0 3 -9 11326.3 1844.01 4 0 3 -10 33463.8 6803.27 2 0 3 -11 7007.71 3874.05 2 0 3 -12 7109.68 3347.24 2 0 3 -13 49127.1 8563.62 2 0 3 -14-2367.63 2153.41 2 0 3 -15 5470.72 3272.62 2 0 3 -16 14896.3 5353.29 2 0 3 -17 34622.8 8067.05 2 0 3 -18 12826.8 5527.02 2 0 3 19 6621.48 1689.90 17 0 3 -19 4624.51 3468.59 2 0 3 19 3117.24 1331.68 6 0 3 20 5530.33 1511.72 11 0 3 20 7248.93 1769.27 17 0 3 20 919.315 589.894 6 0 3 -20 9013.75 4505.09 2 0 3 -20 6269.23 1569.78 24 0 3 21 942.767 1000.78 11 0 3 -21 276.758 498.300 24 0 3 21-2202.38 1562.32 6 0 3 21 213.262 544.286 17 0 3 -21 2276.68 3622.87 2 0 3 22 6451.67 2002.63 11 0 3 22 5952.16 1565.84 17 0 3 -22 7109.68 3874.61 2 0 3 22 9802.87 1829.81 6 0 3 23 4115.90 1553.13 17 0 3 23 3137.54 1287.32 11 0 3 23-2936.63 1256.36 6 0 3 -23 5585.34 4227.76 2 0 3 24 6328.10 1784.65 17 0 3 -24 8605.01 4878.19 2 0 3 24 4958.64 1654.58 11 0 3 24 1312.14 971.902 6 0 3 25 5870.60 1781.43 17 0 3 25 4022.63 1521.04 11 0 3 25 5122.51 1808.27 6 0 3 26 2426.16 1277.74 11 0 3 26 4888.17 1884.29 6 0 3 26 2675.90 1246.70 17 0 3 27 9784.86 2272.49 11 0 3 27 6053.88 1675.22 6 0 3 27 10723.2 2222.60 17 0 3 28 91.7570 591.761 17 0 3 28 423.182 736.499 11 0 3 29 9660.57 2006.65 17 0 3 29 8605.93 1894.92 11 0 3 30 776.601 730.012 11 0 3 30 1433.95 945.456 17 0 3 31 739.913 682.647 11 0 3 32 440.020 485.020 15 0 3 32 444.003 613.273 11 0 3 33 1897.04 738.780 15 0 3 33 1647.30 762.425 11 0 3 34 3201.48 939.759 15 0 3 34 3090.81 933.546 11 0 3 35 1379.02 638.520 15 0 3 36-87.1169 331.594 15 0 3 37 927.253 298.154 15 0 4 0 15974.6 3635.85 2 0 4 -1 5199.46 2027.11 2 0 4 1 4439.13 2093.77 2 0 4 -2 17547.2 3747.67 2 0 4 2 16723.2 3471.49 2 0 4 -3 154006. 10902.8 2 0 4 -4 193658. 12909.6 2 0 4 -4 185358. 11521.2 4 0 4 -5 101209. 8204.50 4 0 4 -5 109210. 10208.1 2 0 4 -6 44443.2 6863.51 2 0 4 -7 46298.0 7048.47 2 0 4 -8 60468.4 8162.58 2 0 4 -9 25798.8 5756.10 2 0 4 -10 73527.3 9917.00 2 0 4 -11 7237.86 3575.54 2 0 4 -12 92337.5 11784.7 2 0 4 -13 21420.9 6019.82 2 0 4 -14 26625.6 6862.50 2 0 4 -15 47033.2 9575.50 2 0 4 -16 3572.66 3035.22 2 0 4 -17 9581.88 4630.34 2 0 4 -17 6880.37 1652.15 24 0 4 17 10870.7 2239.05 17 0 4 18 28277.3 3536.72 11 0 4 -18 28328.1 8189.60 2 0 4 18 34745.5 3920.93 17 0 4 -18 23419.6 3031.27 24 0 4 -19 1686.72 940.266 24 0 4 19-419.243 780.342 6 0 4 19 2215.68 1077.95 17 0 4 19 2251.99 1261.04 11 0 4 -19 2658.52 2430.71 2 0 4 20 13552.2 2564.61 17 0 4 -20 12340.9 2333.47 24 0 4 20 12495.5 2373.20 11 0 4 -20 13655.0 5402.28 2 0 4 -21 6770.30 4632.15 2 0 4 -21 6064.94 1627.42 24 0 4 21 5946.67 1781.77 11 0 4 21 7877.95 2060.83 17 0 4 -22 18655.5 2844.23 24 0 4 22 13422.0 2389.77 6 0 4 22 20450.7 3195.36 17 0 4 -22 21362.8 7649.12 2 0 4 22 19362.4 3115.47 11 0 4 23 19877.2 3161.77 17 0 4 23 17689.0 3002.58 11 0 4 -23 21206.7 7607.19 2 0 4 23 11913.3 2631.41 6 0 4 24 30410.1 3959.90 17 0 4 24 28930.7 3811.28 11 0 4 25 1008.10 850.070 11 0 4 25 112.530 719.022 6 0 4 25 812.096 762.882 17 0 4 26 17865.2 2923.23 11 0 4 26 20415.9 3274.79 17 0 4 26 16381.6 2902.55 6 0 4 27 1313.67 903.385 11 0 4 27 7252.24 1897.47 6 0 4 28 1429.51 1117.84 6 0 4 28 1051.77 621.855 15 0 4 28 627.878 572.494 11 0 4 29 2970.45 1332.29 6 0 4 29 3278.78 1262.21 11 0 4 30 3079.46 1135.64 11 0 4 30 3460.34 1095.70 15 0 4 31 2993.04 1582.21 15 0 4 32 466.041 503.823 15 0 4 33-120.222 421.941 15 0 4 34 81.5257 296.978 15 0 4 35-177.464 268.436 15 0 4 36-277.684 288.702 15 0 5 0 127.252 743.750 2 0 5 -1 4262.69 2348.17 2 0 5 1 4502.71 2243.04 2 0 5 -2 20628.9 4585.26 2 0 5 -3 7219.74 2932.53 2 0 5 -4 30830.5 5772.41 2 0 5 -5 16085.9 4457.00 2 0 5 -6 79524.0 9758.33 2 0 5 -7 1742.46 1710.39 2 0 5 -8 79834.4 10286.8 2 0 5 -9 6296.92 2731.95 2 0 5 -10 46337.3 8244.89 2 0 5 -11 596.382 1382.37 2 0 5 -12 59047.7 10202.0 2 0 5 -13 9260.15 4315.29 2 0 5 -13 9611.79 1934.75 24 0 5 14 3013.30 898.309 15 0 5 -14 4197.17 1177.35 24 0 5 -14 4162.76 3526.46 2 0 5 15 11625.8 1814.71 15 0 5 -15 12952.1 5482.60 2 0 5 -15 14239.2 2444.93 24 0 5 -16 593.579 616.692 24 0 5 -16 53.7965 1367.70 2 0 5 16 495.804 694.463 15 0 5 17 18596.3 2425.91 15 0 5 17 27437.8 3765.03 11 0 5 -17 24252.7 7213.65 2 0 5 -17 24597.1 3191.93 24 0 5 18 11349.9 1998.67 15 0 5 18 17247.0 2970.38 11 0 5 -18 14561.5 2569.65 24 0 5 -18 16256.5 6687.91 2 0 5 -19 10387.7 5489.06 2 0 5 19 8198.54 1626.51 15 0 5 19 9631.26 2324.24 11 0 5 -19 9127.82 2037.18 24 0 5 19 2442.36 1084.04 6 0 5 -20 11053.2 2268.77 24 0 5 -20 10563.1 5457.64 2 0 5 20 8259.43 1720.87 15 0 5 20 6737.14 1672.57 6 0 5 20 9348.55 2212.58 11 0 5 21 14907.9 2271.62 15 0 5 21 15035.9 2381.80 6 0 5 21 18184.6 3056.90 11 0 5 -21 16274.9 2750.66 24 0 5 22 23798.4 2816.82 15 0 5 22 23814.0 2461.36 6 0 5 22 26354.4 3685.05 11 0 5 -22 27840.9 3533.13 24 0 5 23 10397.6 1897.51 15 0 5 23 7399.64 1299.78 6 0 5 24 23961.7 2926.94 6 0 5 24 23975.9 2856.53 15 0 5 25 1430.47 768.819 15 0 5 25 1213.79 899.114 6 0 5 26-907.324 714.860 6 0 5 26-174.412 496.561 15 0 5 27 5085.42 1444.77 6 0 5 27 4706.67 1186.05 15 0 5 28 1578.06 684.496 15 0 5 29 7798.01 1440.45 15 0 5 30 11949.8 1618.47 15 0 5 -31-519.597 598.586 7 0 5 31 935.430 506.732 15 0 5 -32-346.779 421.102 7 0 5 32 1686.61 702.511 15 0 5 33 345.240 361.813 15 0 5 34 1556.29 545.514 15 0 5 35 694.483 363.269 15 0 6 -1 764.953 1507.84 2 0 6 -2 64472.0 9081.62 2 0 6 -3 7166.51 3161.43 2 0 6 -4 5625.03 2750.31 2 0 6 -5 6791.10 2993.47 2 0 6 -6 8480.01 3450.74 2 0 6 -7 4567.36 1160.45 7 0 6 -7 6884.39 3212.84 2 0 6 -8 11971.3 2028.97 7 0 6 -8 15049.6 4934.52 2 0 6 -9 4401.91 2811.37 2 0 6 -9 5663.32 1819.73 24 0 6 -10 11419.7 2169.66 23 0 6 -10 10883.4 4763.98 2 0 6 -10 15589.5 2499.46 24 0 6 -11 5354.82 3371.52 2 0 6 11 3609.81 1013.63 15 0 6 -11 4807.48 1586.07 24 0 6 -11 3102.47 1437.88 23 0 6 12 3409.58 1083.55 15 0 6 -12 3434.19 1327.57 24 0 6 -12 3689.32 2735.67 2 0 6 13 479.390 435.568 15 0 6 -13 31.3251 2058.86 2 0 6 -13-9.84340 635.529 24 0 6 -14 17987.3 2864.45 24 0 6 -14 15128.4 5681.91 2 0 6 14 13251.0 1975.92 15 0 6 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472.142 626.913 7 0 7 2 685.519 649.378 7 0 7 3 9445.18 1407.13 7 0 7 -3 8909.67 3505.18 2 0 7 -3 9643.88 1512.18 7 0 7 -4 620.430 1145.76 2 0 7 -4 2383.46 917.582 7 0 7 4 2423.17 790.154 7 0 7 -5 1954.40 889.854 7 0 7 -5 1243.22 1228.14 2 0 7 5 1530.37 566.970 7 0 7 -6 849.292 854.533 7 0 7 -6 1887.22 2149.64 2 0 7 6 411.239 508.682 7 0 7 7 4221.43 1029.84 7 0 7 -7 3637.53 2050.72 2 0 7 -7 3898.30 1203.68 7 0 7 -7 4836.42 1599.97 24 0 7 8-220.413 522.970 7 0 7 -8 471.330 598.153 7 0 7 -8-346.335 662.331 24 0 7 -8 56.5691 503.237 23 0 7 -8-274.243 1196.59 2 0 7 9 4227.41 1109.34 7 0 7 -9 1685.91 811.096 23 0 7 -9 4176.27 1382.03 7 0 7 -9 2280.66 2386.15 2 0 7 -9 4746.34 1609.32 24 0 7 -10 4072.93 1568.37 24 0 7 -10 5606.61 3321.57 2 0 7 -10 3700.89 1354.42 7 0 7 10 2047.38 571.704 7 0 7 -11 1211.31 1110.16 7 0 7 -11 1555.96 1883.25 2 0 7 -11 713.242 747.506 24 0 7 -12 12147.6 4928.50 2 0 7 -12 16459.9 2999.14 24 0 7 -12 12372.5 2266.61 7 0 7 13 1630.53 892.830 15 0 7 -13 2028.98 1159.08 24 0 7 -13 2868.55 2979.96 2 0 7 -13 1233.65 1002.58 7 0 7 14 7431.24 1674.12 15 0 7 -14 10830.2 2412.49 24 0 7 -14 9510.12 2562.48 7 0 7 -15 2698.14 1487.50 24 0 7 -15 1788.22 1315.92 7 0 7 15 1981.53 819.778 15 0 7 -16 551.321 1125.05 7 0 7 -16 1605.00 1182.64 24 0 7 16 1431.19 890.375 15 0 7 -17 4524.28 1868.97 7 0 7 -17 6205.01 2061.06 24 0 7 17 4952.61 1444.49 15 0 7 -18 1600.25 1359.55 24 0 7 -18-147.559 939.514 7 0 7 18 658.411 654.424 15 0 7 -19 1056.53 1007.09 24 0 7 19 568.494 556.612 15 0 7 -19 1310.21 1200.67 7 0 7 20 36.3457 549.433 15 0 7 -20-155.858 692.647 24 0 7 -20-256.168 886.518 7 0 7 -21 1491.29 1205.45 24 0 7 -21 663.918 942.738 7 0 7 21 2002.38 898.829 15 0 7 22 1749.61 808.817 15 0 7 -22 22.8983 992.786 7 0 7 -23 337.386 876.281 7 0 7 23 1398.36 794.708 15 0 7 -24 1548.24 1382.29 7 0 7 24 6557.17 1343.53 15 0 7 25 10622.9 1756.90 15 0 7 -25 3259.51 1684.65 7 0 7 26 2165.66 717.021 15 0 7 -26 485.324 896.693 7 0 7 -27 366.594 517.333 7 0 7 27-152.981 366.233 15 0 7 28 29.7343 339.012 15 0 7 -28 499.247 587.117 7 0 7 29 90.0869 252.233 15 0 7 -29-186.713 414.836 7 0 7 -30-37.6802 378.372 7 0 7 30 627.615 371.680 15 0 8 0 6816.55 1315.25 7 0 8 1 10708.0 1430.86 7 0 8 -1 13128.0 2561.67 24 0 8 -1 10782.1 1525.90 7 0 8 -2 7583.09 1963.85 24 0 8 2 5438.98 1215.67 7 0 8 -2 6639.58 1253.99 7 0 8 3 3091.80 839.584 7 0 8 -3 4568.97 1826.73 24 0 8 -3 4077.25 1183.25 7 0 8 4 2975.08 942.315 7 0 8 -4 2572.54 1198.74 7 0 8 -4 4382.69 1969.40 24 0 8 5 11686.3 1777.51 7 0 8 -5 14670.6 2815.75 24 0 8 -5 11629.7 1840.06 7 0 8 -6 9818.73 2560.25 24 0 8 -6 7906.49 1644.95 7 0 8 6 6328.56 1270.11 7 0 8 -7 7421.59 1641.44 7 0 8 -7 8551.26 2255.95 24 0 8 7 5742.86 1089.64 7 0 8 8 15268.5 1759.24 7 0 8 -8 14607.8 2375.41 7 0 8 -8 21456.9 3463.66 24 0 8 -9 15686.0 2499.68 7 0 8 -9 17813.7 3193.60 24 0 8 9 16550.9 1901.36 7 0 8 10-528.999 850.407 7 0 8 -10 468.394 724.679 24 0 8 -10 1648.38 1157.40 7 0 8 -11 8609.35 2114.83 7 0 8 -11 11212.4 2630.75 24 0 8 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1532.92 7 0 9 -5 1488.49 1240.11 7 0 9 -5 801.251 943.385 24 0 9 5 1046.38 1044.09 7 0 9 -6 25168.7 3723.85 24 0 9 -6 22043.5 2491.56 7 0 9 6 20441.3 2179.49 7 0 9 7 6037.98 1357.41 7 0 9 -7 7876.89 2340.22 24 0 9 -7 6197.47 1479.64 7 0 9 8 2071.11 726.803 7 0 9 -8 2652.04 1934.29 24 0 9 -8 2408.99 1151.34 7 0 9 -9 12090.8 2560.94 24 0 9 -9 12054.9 1920.69 7 0 9 9 10435.3 1382.71 7 0 9 -10 3215.61 1289.18 7 0 9 -10 2179.88 1388.27 24 0 9 -11 1544.87 1129.26 7 0 9 -11 1546.65 1663.78 24 0 9 -12 6371.95 1545.01 7 0 9 -12 5352.18 1913.56 24 0 9 -13 7743.38 1585.22 7 0 9 -13 9714.74 2358.25 24 0 9 -14 15651.1 2947.63 24 0 9 -14 14942.6 2313.89 7 0 9 -15 686.260 826.119 7 0 9 -15 566.758 873.699 24 0 9 -16 1019.76 1021.26 24 0 9 -16 638.729 825.918 7 0 9 -17 3167.66 1502.28 7 0 9 -17 5225.50 1525.90 24 0 9 -18 4624.24 1625.41 7 0 9 -19 252.600 744.494 7 0 9 -20 2282.03 1324.43 7 0 9 -21-953.178 699.406 7 0 9 -22 675.001 704.950 7 0 9 -23 820.989 582.008 7 0 9 -24 756.594 711.095 7 0 9 -25 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440.488 656.264 1 -1 -5 2 4121.74 2254.15 3 -1 -5 2 4449.09 1588.10 1 -1 -5 1 2322.86 1562.14 3 1 -5 0 4672.72 3214.25 5 -1 -5 0 4068.94 2248.69 3 -1 -5 -1 10350.8 3280.04 3 1 -5 1 8479.44 3962.77 5 1 -5 2 834.876 1216.62 5 -1 -5 -2 926.450 1146.32 3 -1 -5 -3 411.904 1545.62 3 1 -5 3 1022.10 1237.95 5 -1 -5 -4 20979.0 4822.33 3 1 -5 4 16626.0 4933.18 5 1 -5 5 966.173 2002.85 5 -1 -5 -5 1922.23 1854.55 3 -1 -5 -6 14849.0 4266.83 3 1 -5 6 11515.8 3928.01 5 1 -5 7 6611.07 2900.63 5 -1 -5 -7 8815.30 3461.72 3 -1 -5 -8 26518.1 6197.25 3 1 -5 8 21059.7 5048.50 5 1 -5 9 4439.87 2520.17 5 1 -5 10 22627.9 5537.26 5 1 -5 11 6341.54 3178.10 5 1 -5 12 12122.8 4418.35 5 1 -5 13 493.532 1290.83 5 1 -5 14-1181.70 1618.30 8 1 -5 14-646.337 2130.33 5 1 -5 15 16011.9 2825.35 8 1 -5 15 13072.8 4477.73 5 1 -5 16 29374.2 4064.63 8 1 -5 16 25869.5 6751.83 5 1 -5 17 5493.96 3218.24 5 1 -5 17 8170.85 2620.61 8 1 -5 18 6684.08 3371.58 5 1 -5 18 3149.96 778.005 8 1 -5 19 13948.8 2935.54 8 1 -5 19 9717.92 4392.43 5 1 -5 20 11108.5 2631.78 8 1 -5 20 9744.37 4334.50 5 1 -5 21 3383.32 1590.04 11 1 -5 21 3867.10 2966.43 5 1 -5 21 3318.82 1574.20 8 1 -5 22 1537.96 647.137 11 1 -5 22 1508.61 1088.58 8 1 -5 23 4311.16 1979.18 11 1 -5 23 3834.58 1653.31 8 1 -5 24-1047.30 1352.17 11 1 -5 24 444.271 886.601 8 1 -5 25 1966.86 1319.37 11 1 -5 25 2395.37 1163.52 8 1 -5 26 4669.89 2113.80 11 1 -5 26 3781.97 1325.48 8 1 -5 27 7251.72 2148.98 11 1 -5 27 5721.47 1760.65 8 1 -5 28 221.201 750.886 11 1 -5 28 210.302 532.874 8 1 -5 29-278.281 666.665 11 1 -5 29 299.835 604.324 8 1 -5 30 772.894 790.052 11 1 -5 30 1245.56 863.147 8 1 -5 31 486.074 669.592 11 1 -5 31 438.250 559.682 8 1 -5 32 299.016 434.986 8 1 -5 32 279.216 442.035 11 1 -5 33 643.198 526.834 11 1 -5 34 529.990 412.186 11 -1 -4 36 1189.22 602.687 8 -1 -4 35-291.337 475.072 8 -1 -4 34 401.171 497.855 8 -1 -4 33 942.361 768.721 8 -1 -4 32 1143.69 809.270 8 -1 -4 32 376.251 342.789 17 -1 -4 32 1202.67 619.642 11 -1 -4 31 2302.61 1196.26 13 -1 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15473.5 2783.40 8 -1 -4 20 13412.8 2841.00 13 -1 -4 19 4558.42 1591.13 13 -1 -4 19 7709.46 2120.23 22 -1 -4 19 6094.92 3052.97 5 -1 -4 19 5043.18 1613.44 8 -1 -4 18 13336.0 2849.69 13 -1 -4 18 9890.04 3619.15 5 -1 -4 18 13461.4 2731.68 22 -1 -4 18 16727.9 3512.30 8 -1 -4 17 16359.4 2950.71 13 -1 -4 17 14141.8 2407.09 8 -1 -4 17 18595.2 3081.30 22 -1 -4 17 11270.7 3689.99 5 -1 -4 16 19642.4 4814.13 5 -1 -4 16 29713.9 4264.04 8 -1 -4 16 24953.9 3592.23 13 -1 -4 16 23552.8 3315.33 22 -1 -4 15 5392.04 1614.53 13 -1 -4 15 6713.58 3052.12 5 -1 -4 15 5255.27 1510.42 22 -1 -4 14 1641.29 1436.39 5 -1 -4 13 9769.47 3232.12 5 -1 -4 12 5674.01 2356.34 5 -1 -4 11 1468.59 1725.51 5 -1 -4 10 37655.2 5816.24 5 -1 -4 9 63933.7 7574.13 5 -1 -4 8 78149.4 8337.21 5 -1 -4 7 1864.37 1351.25 5 -1 -4 6 3345.24 1908.26 5 -1 -4 5 79684.1 8796.16 3 -1 -4 4 83843.7 8810.94 3 -1 -4 3 81041.5 8618.06 3 -1 -4 2 33219.6 5559.93 3 -1 -4 2 33412.8 4289.71 1 -1 -4 1 6060.55 2393.24 3 -1 -4 1 5909.89 1856.46 1 1 -4 0 29060.3 6926.24 5 -1 -4 0 41649.8 6209.05 3 -1 -4 0 39657.0 4163.25 1 1 -4 1 27655.8 5109.28 5 -1 -4 -1 29943.2 5264.25 3 1 -4 2 4261.38 2852.43 5 -1 -4 -2 4693.70 2303.83 3 -1 -4 -3 56238.0 7306.31 3 1 -4 3 62639.4 8031.45 5 -1 -4 -4 45653.3 6458.71 3 1 -4 4 52940.1 7386.91 5 -1 -4 -5 70076.1 8205.60 3 1 -4 5 76853.6 8462.63 5 1 -4 6 11105.2 2956.85 5 1 -4 7 53007.1 7118.45 5 1 -4 8 3554.64 2152.98 5 1 -4 9 2729.01 2051.33 5 1 -4 10 28235.8 5490.74 5 1 -4 11 1963.42 1836.20 5 1 -4 12 1618.60 1448.48 5 1 -4 13 9776.95 3689.14 5 1 -4 14 3526.16 2464.80 5 1 -4 15-449.006 2070.10 5 1 -4 16 1428.11 2086.66 5 1 -4 16 3195.74 1206.32 8 1 -4 17 12142.7 3933.98 5 1 -4 17 12514.0 2458.87 8 1 -4 18 399.131 788.773 8 1 -4 18 831.561 2531.48 5 1 -4 19 8737.01 2432.48 8 1 -4 19 8930.35 4204.81 5 1 -4 20 7511.15 3753.41 5 1 -4 20 8823.12 2303.09 8 1 -4 20 9343.29 2163.71 13 1 -4 20 9841.37 2447.46 11 1 -4 21 3053.10 1434.16 13 1 -4 21 2452.45 3077.35 5 1 -4 21 3326.20 1751.18 8 1 -4 21 3247.77 1930.14 11 1 -4 22 14394.6 5529.78 5 1 -4 22 14387.3 3034.00 11 1 -4 22 15685.2 3067.98 8 1 -4 22 16885.0 2865.76 13 1 -4 23 2603.29 1296.88 11 1 -4 23 1908.98 962.539 13 1 -4 23 1997.70 1105.52 8 1 -4 23 3223.02 2965.18 5 1 -4 24 15757.3 3100.73 8 1 -4 24 14426.3 2988.14 11 1 -4 24 14866.2 2767.81 13 1 -4 25 3539.31 1461.20 13 1 -4 25 4354.81 1869.24 11 1 -4 25 7766.34 3198.87 8 1 -4 26 14918.9 2999.85 11 1 -4 26 15047.3 3313.69 8 1 -4 27 583.788 817.163 11 1 -4 27 17.1318 645.886 8 1 -4 28 3979.11 2808.57 11 1 -4 28 1135.12 1044.88 8 1 -4 29-108.665 647.376 11 1 -4 29 1262.19 892.139 8 1 -4 30 2831.39 1209.43 11 1 -4 30 3393.29 1251.50 8 1 -4 31 4807.29 1663.32 11 1 -4 31 5839.95 1438.90 8 1 -4 32 1329.86 814.365 11 1 -4 32 1064.23 585.442 8 1 -4 33 298.139 492.923 11 1 -4 33-26.3896 412.188 8 1 -4 34 1314.90 755.371 11 1 -4 35 983.368 571.495 11 -1 -3 36 2304.32 812.081 8 -1 -3 35 803.250 398.880 8 -1 -3 34 874.501 608.649 17 -1 -3 34 343.168 586.218 8 -1 -3 33 1396.80 661.531 11 -1 -3 33 672.459 559.758 17 -1 -3 33 319.987 479.871 8 -1 -3 32 1895.20 848.492 17 -1 -3 32 3433.78 1316.04 8 -1 -3 32 3559.22 1070.33 11 -1 -3 31 5054.79 1736.02 8 -1 -3 31 3785.12 1170.78 11 -1 -3 31 2176.70 1030.35 17 -1 -3 30 2422.08 1199.06 13 -1 -3 30 2815.54 1355.35 8 -1 -3 30 2544.07 1201.32 11 -1 -3 30 2456.72 1046.87 17 -1 -3 29 378.697 722.004 13 -1 -3 29 980.841 691.591 17 -1 -3 29 1761.22 890.851 11 -1 -3 29 1253.27 737.561 8 -1 -3 28 1294.91 1072.50 17 -1 -3 28 1424.00 1359.75 13 -1 -3 28 1635.96 1015.66 8 -1 -3 28 3078.29 1444.48 11 -1 -3 27 3235.77 1624.22 8 -1 -3 27 4495.66 1993.28 13 -1 -3 27 2034.47 1089.65 11 -1 -3 26 1267.45 1082.79 13 -1 -3 26 2528.36 1407.18 8 -1 -3 26 2060.16 1113.87 11 -1 -3 25 3008.69 1104.90 13 -1 -3 25 4124.56 1701.26 8 -1 -3 25 3483.00 1430.95 11 -1 -3 24 1328.60 1091.19 13 -1 -3 24 1221.32 1109.96 8 -1 -3 24 2047.61 1498.27 11 -1 -3 23 21006.6 3760.46 13 -1 -3 23 19983.1 3483.60 8 -1 -3 23 20861.5 3464.41 11 -1 -3 22 7463.96 2242.33 13 -1 -3 22 8894.34 2383.51 8 -1 -3 21 8267.86 2123.98 8 -1 -3 21 7949.02 2213.88 13 -1 -3 21 5912.01 2931.46 5 -1 -3 20 5946.89 1748.91 8 -1 -3 20 5172.97 1931.97 13 -1 -3 20 6549.64 1842.21 22 -1 -3 20 6698.70 3131.98 5 -1 -3 19 1562.30 778.293 13 -1 -3 19 822.146 1390.35 5 -1 -3 19 1802.33 816.854 8 -1 -3 19 1372.27 930.540 22 -1 -3 18 10250.6 2323.46 13 -1 -3 18 11309.7 2266.23 22 -1 -3 18 7200.07 3449.98 5 -1 -3 18 5716.25 1164.56 8 -1 -3 17-210.985 1037.22 5 -1 -3 16 6333.69 2692.15 5 -1 -3 15 9916.64 2798.61 5 -1 -3 14 1086.19 946.779 5 -1 -3 13 9089.23 2563.66 5 -1 -3 12 11395.5 3241.52 5 -1 -3 11 593.278 1667.16 5 -1 -3 10 99519.1 8327.08 5 -1 -3 9 8383.68 2403.82 5 -1 -3 8 12536.2 3113.55 5 -1 -3 7 91623.3 8974.29 5 -1 -3 6 118728. 9046.81 5 -1 -3 5 385301. 17477.6 3 -1 -3 4 43393.2 5619.46 3 -1 -3 3 129969. 9443.16 3 1 -3 -3 76001.1 4560.41 3 1 -3 -2 4425.11 847.027 3 -1 -3 2 9242.27 2567.08 3 -1 -3 2 9669.96 2142.90 1 -1 -3 1 53681.2 4823.57 1 -1 -3 1 56657.2 6280.41 3 -1 -3 0 16926.0 3509.63 3 1 -3 0 14898.8 3210.14 5 -1 -3 0 16924.2 2639.10 1 1 -3 1 16461.9 3826.16 5 -1 -3 -1 19784.2 3787.78 3 -1 -3 -2 22454.8 4094.09 3 1 -3 2 26953.8 4701.09 5 1 -3 3 11866.4 2779.20 5 1 -3 4 81125.0 6891.66 5 1 -3 5 8716.97 2441.78 5 1 -3 6 4570.38 1730.74 5 1 -3 7 146055. 10432.6 5 1 -3 8 46137.7 5842.14 5 1 -3 9 292419. 15374.2 5 1 -3 10 78667.3 8271.20 5 1 -3 11 54570.7 7665.29 5 1 -3 12-1074.24 2509.31 5 1 -3 13 13223.2 3837.59 5 1 -3 14 35758.3 6499.24 5 1 -3 15 325.971 1510.37 5 1 -3 16 3190.90 1997.28 5 1 -3 17 2700.19 2524.04 5 1 -3 18 17169.1 5144.52 5 1 -3 18 18017.4 2906.53 8 1 -3 19-1.05688 695.484 13 1 -3 19 374.043 714.827 8 1 -3 19-549.894 1931.69 5 1 -3 19 57.0487 808.905 11 1 -3 20 599.998 611.245 8 1 -3 20-504.129 2698.64 5 1 -3 20 1235.62 936.533 13 1 -3 20-66.2536 664.697 11 1 -3 21 2121.17 1222.21 11 1 -3 21 1821.64 1072.79 13 1 -3 21 231.913 1991.92 5 1 -3 21 1886.29 1214.85 8 1 -3 22 6754.72 1932.03 11 1 -3 22 4649.60 3229.27 5 1 -3 22 6011.38 1460.51 13 1 -3 22 7348.11 2044.69 8 1 -3 23 1667.58 2834.83 5 1 -3 23 1661.72 987.264 13 1 -3 23 1650.77 1180.61 11 1 -3 23 2016.48 1093.61 8 1 -3 24 20868.2 3534.10 8 1 -3 24 18919.9 5949.07 5 1 -3 24 21505.2 3601.77 11 1 -3 24 19135.6 3331.88 13 1 -3 25 17185.1 3177.19 11 1 -3 25 16004.5 2995.24 8 1 -3 26 653.575 647.978 11 1 -3 26 917.368 897.423 8 1 -3 27-104.576 1241.63 11 1 -3 27 238.613 775.016 8 1 -3 28 6697.83 1788.20 8 1 -3 28 6848.13 2091.94 11 1 -3 29 12119.1 2431.43 8 1 -3 29 11890.4 2561.91 11 1 -3 30 1004.33 953.392 11 1 -3 30 1464.15 780.138 8 1 -3 31 1432.87 873.220 8 1 -3 31 792.581 783.837 11 1 -3 32 674.830 545.516 8 1 -3 32 1262.37 899.792 11 1 -3 33 349.109 716.513 11 1 -3 33 318.274 388.323 8 1 -3 34 2212.13 883.318 11 1 -3 35 1198.36 586.826 11 1 -3 36 3932.85 947.514 11 -1 -2 35 343.541 462.965 17 -1 -2 35 882.107 686.085 8 -1 -2 34 608.606 590.626 17 -1 -2 34 137.019 490.014 8 -1 -2 33 1695.42 875.314 8 -1 -2 33 954.665 641.077 17 -1 -2 32 1409.97 839.975 8 -1 -2 32 2197.74 971.412 11 -1 -2 32 1179.12 666.730 17 -1 -2 31 436.713 441.428 11 -1 -2 31 746.014 942.733 17 -1 -2 31 1069.62 857.913 8 -1 -2 30 2393.70 1133.93 17 -1 -2 30 2542.24 1199.61 11 -1 -2 30 1900.54 892.114 8 -1 -2 29 1650.02 1635.43 13 -1 -2 29 1023.98 722.875 17 -1 -2 29 643.063 649.481 11 -1 -2 29 1076.05 563.286 8 -1 -2 28 1781.08 1425.50 13 -1 -2 28 1051.26 973.527 11 -1 -2 28 325.268 996.696 8 -1 -2 28 190.289 610.065 17 -1 -2 27 6473.28 1769.50 17 -1 -2 27 5611.76 1789.88 13 -1 -2 27 5397.57 1660.45 11 -1 -2 27 5768.32 1834.87 8 -1 -2 26 6806.01 1671.63 6 -1 -2 26 10225.4 2528.25 8 -1 -2 26 9524.19 2367.50 13 -1 -2 26 7453.19 1923.48 11 -1 -2 25 4301.98 1263.46 6 -1 -2 25 2950.41 1303.96 13 -1 -2 25 3257.67 1341.86 11 -1 -2 25 3801.69 1637.55 8 -1 -2 24 1002.66 977.081 13 -1 -2 24 1229.07 988.575 8 -1 -2 24 964.436 701.199 11 -1 -2 23 13573.8 2741.49 13 -1 -2 23 13887.3 2409.04 6 -1 -2 23 17865.6 3170.49 8 -1 -2 23 14832.5 2567.63 11 -1 -2 22 8855.48 2154.47 13 -1 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5630.44 1596.72 11 2 3 30 1519.62 676.159 10 2 3 31 1834.35 762.423 11 2 3 31 367.101 392.150 10 2 3 31 1267.06 611.176 15 2 3 32 1625.19 637.140 15 2 3 32 1323.02 771.030 11 2 3 33 4700.74 1190.64 15 -2 4 34 1517.62 623.439 6 -2 4 33 1679.75 704.725 6 -2 4 32 1110.47 639.862 6 -2 4 31 644.725 434.703 15 -2 4 31-561.053 637.051 6 -2 4 31 466.466 547.102 17 -2 4 30-1022.51 795.914 6 -2 4 30 95.0825 550.281 17 -2 4 29 799.283 711.865 6 -2 4 29-347.352 479.837 17 -2 4 28 2371.74 1052.65 6 -2 4 28 1030.10 783.042 17 -2 4 27-99.1380 496.224 17 -2 4 27 1179.47 808.969 6 -2 4 26 3642.11 1447.37 6 -2 4 26 1270.20 980.831 17 -2 4 25-101.044 636.517 6 -2 4 25 643.119 550.891 17 -2 4 24 2583.22 1525.51 6 -2 4 24 809.935 645.197 17 -2 4 23 6397.54 1617.51 6 -2 4 23 269.393 960.579 17 -2 4 22 843.894 618.814 6 -2 4 22 1017.98 1044.56 17 -2 4 21 29653.1 2971.46 6 -2 4 21 30152.9 3726.74 19 -2 4 21 29384.6 3850.95 17 -2 4 20 14835.1 2200.69 6 -2 4 20 13871.6 2478.39 19 -2 4 20 13125.8 2562.28 17 -2 4 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868.128 10 -2 4 -10 1294.40 1269.14 4 2 4 11 10026.6 1901.83 15 -2 4 -11 5189.82 2603.47 2 2 4 11 8437.20 2015.95 11 2 4 11 5462.86 1438.36 10 -2 4 -11 5511.33 2827.51 4 2 4 12 5078.44 1509.34 15 -2 4 -12 5555.38 3399.84 2 -2 4 -12 4073.73 1961.25 4 2 4 12 5728.23 1748.74 11 2 4 13 1061.93 848.726 15 -2 4 -13 1116.16 1096.44 2 2 4 13 678.175 763.648 11 -2 4 -13 525.007 1352.25 4 2 4 14 11433.3 2277.78 15 -2 4 -14 8535.10 4129.46 2 2 4 14 11163.7 2381.47 11 -2 4 -14 9814.16 3613.08 4 2 4 15 7224.65 1783.46 15 -2 4 -15 4556.74 3161.09 2 2 4 15 5416.87 1860.99 11 2 4 16 1194.61 1093.95 15 -2 4 -16-54.1209 958.118 2 2 4 16 830.754 961.401 11 2 4 17 267.451 691.328 15 -2 4 -17-435.328 1660.55 2 2 4 17 468.981 1025.82 11 2 4 18 2229.91 1259.20 15 -2 4 -18 1294.76 1901.17 2 2 4 18 1267.39 930.008 11 2 4 19 11725.0 2636.63 15 2 4 19 9642.25 2315.86 11 2 4 20 4320.24 1622.49 15 2 4 20 3425.72 1440.12 11 2 4 21 7402.84 2059.94 15 2 4 21 6216.93 1915.94 11 2 4 22 8455.48 2092.75 15 2 4 22 3551.57 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7 19 393.120 648.329 15 2 7 20 257.952 558.260 15 2 7 21 682.494 801.478 15 2 7 22 1643.50 897.047 15 2 7 23 3388.34 1179.92 15 2 7 24 1845.92 749.197 15 2 7 25 553.311 855.059 16 2 7 25 23.3807 464.190 15 2 7 26 617.487 425.615 16 2 7 26 1375.06 579.770 15 2 7 27-21.0742 192.406 16 2 7 27 575.659 431.822 15 2 7 28 3089.40 641.443 15 2 8 -25 102.445 286.611 7 2 8 -24 110.024 335.669 7 2 8 -23 91.6800 421.995 7 2 8 -23-166.483 319.430 24 2 8 -22 939.896 714.052 7 2 8 -22 2061.67 738.955 24 2 8 -21-184.372 409.835 7 2 8 -21 500.196 499.046 24 2 8 -20 1031.83 713.684 7 2 8 -20 1771.00 875.909 24 2 8 -19 2453.14 955.702 7 2 8 -19 3176.44 1081.13 24 2 8 -18 965.609 656.145 7 2 8 -18 1765.90 876.243 24 2 8 -17 872.677 688.896 7 2 8 -17 1231.69 864.901 24 2 8 -16 381.658 658.661 7 2 8 -16 759.121 787.257 24 2 8 -15 833.965 750.733 7 2 8 -15 2276.17 1057.61 24 2 8 -14 1436.54 856.530 7 2 8 -14 2958.49 1385.93 24 2 8 -14 3028.56 1466.19 23 2 8 -13 1159.28 946.235 7 2 8 -13 2928.23 1210.89 23 2 8 -12 292.451 582.960 7 2 8 -12 1144.30 923.287 23 2 8 -11-292.554 489.345 7 2 8 -11-441.580 880.332 23 -2 8 10 467.332 808.604 7 2 8 -10-55.9631 600.142 7 2 8 -10 971.244 1089.63 23 -2 8 9 672.594 964.818 7 2 8 -9 143.007 622.808 7 -2 8 8 4586.84 1440.81 7 2 8 -8 4154.22 1515.23 23 -2 8 7 2094.81 1553.31 7 2 8 -7 1616.34 1074.76 23 -2 8 6 8570.42 1826.98 7 2 8 -6 9361.70 2218.11 23 -2 8 5 1574.97 988.285 7 2 8 -5 3962.26 1456.51 23 2 8 -4 101.135 750.832 23 -2 8 4-176.539 717.153 7 -2 8 3 2403.45 988.497 7 2 8 -3 4232.51 1405.90 23 -2 8 2 523.720 939.239 7 -2 8 1 4106.78 1374.17 7 -2 8 0 1327.92 1253.20 7 2 8 1 1641.14 1079.25 16 -2 8 -1 2229.25 1112.81 7 2 8 2 1746.34 1354.73 16 -2 8 -2 1143.63 1086.79 7 2 8 3 5104.40 1464.68 16 -2 8 -3 5805.40 1460.99 7 2 8 4 2769.00 1595.04 16 -2 8 -4 3331.54 1328.68 7 2 8 5 11937.7 2017.16 16 -2 8 -5 13983.6 2026.81 7 2 8 6 762.146 1087.70 16 -2 8 -6 4880.18 1589.37 7 2 8 7 2162.37 921.788 16 -2 8 -7 4354.15 1222.21 7 2 8 8 2420.30 1184.63 16 -2 8 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4761.80 1118.05 24 2 10 -8 4354.37 1204.23 24 2 10 -7 4521.00 1263.70 24 2 10 -6-11.1214 559.118 24 2 10 -6 1079.66 722.057 23 -2 10 5 812.398 612.666 7 2 10 -5 1126.22 745.431 24 2 10 -5 315.569 688.096 23 -2 10 4 3047.09 1209.85 7 2 10 -4 2744.09 1060.29 24 2 10 -4 2382.61 1120.38 23 2 10 -3 8323.51 1615.09 24 2 10 -3 6941.44 1480.49 23 -2 10 3 8999.74 1624.77 7 -2 10 2 6040.74 1461.30 7 2 10 -2 3034.07 1023.25 24 2 10 -2 2976.72 1143.87 23 2 10 -1 5389.15 1474.05 23 -2 10 1 7790.88 1610.99 7 2 10 0 10230.6 1823.38 23 -2 10 0 13465.4 1956.75 7 2 10 1 9842.21 1712.51 23 -2 10 -1 15037.4 1939.75 7 -2 10 -2 7121.73 1502.90 7 2 10 2 2156.46 882.115 23 -2 10 -3 254.988 786.806 7 2 10 3 112.203 445.134 23 2 10 4 9533.71 1476.82 23 -2 10 -4 10753.8 1578.92 7 -2 10 -5 5055.12 1525.49 7 -2 10 -6 3588.20 1104.08 7 -2 10 -7 2406.44 1132.69 7 -2 10 -8 2002.57 1025.23 7 -2 10 -9 912.648 739.241 7 -2 10 -10 1076.08 722.523 7 -2 10 -11 1054.43 652.000 7 -2 10 -12 5451.48 1234.26 7 -2 10 -13 3377.21 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3399.39 1471.56 7 -3 6 5 10541.9 1950.57 6 -3 6 4 10480.1 1885.37 6 -3 6 4 10572.6 2202.88 7 3 6 -3 8450.67 2155.54 16 -3 6 3 14421.4 2077.89 6 -3 6 3 9570.62 2280.85 7 3 6 -2 7531.14 1965.43 16 -3 6 2 12991.4 2095.41 6 -3 6 2 8563.72 2108.60 7 3 6 -1 11095.5 2362.44 16 -3 6 1 16047.4 2297.85 6 -3 6 1 11247.4 2318.12 7 3 6 0 9684.21 2240.30 16 -3 6 0 14251.4 2161.05 6 -3 6 0 9889.40 2247.45 7 -3 6 -1 5360.60 1650.32 7 3 6 1 3556.09 1621.45 16 -3 6 -1 6750.20 1750.77 6 -3 6 -2 7285.92 1624.52 7 3 6 2 7283.22 1856.93 16 -3 6 -2 6836.79 1476.90 6 -3 6 -3 1955.96 1286.94 7 3 6 3 2685.68 1575.54 16 -3 6 -3 4539.46 1702.96 6 3 6 4 9960.15 2063.15 16 -3 6 -4 3599.65 1381.85 7 -3 6 -4 8407.89 1747.69 6 -3 6 -5 1441.47 1098.50 7 3 6 5 4433.35 2005.22 16 -3 6 -6 14517.7 2582.15 6 3 6 6 15708.1 2185.89 10 3 6 7 1454.90 1592.54 16 3 6 7 6530.55 1620.00 10 -3 6 -7 3987.01 1489.28 6 3 6 8 4325.70 1653.28 16 3 6 8 2933.44 1053.68 10 -3 6 -8 3229.83 1239.25 6 3 6 9 9645.68 2298.03 16 3 6 9 6654.73 1475.36 10 -3 6 -9 4087.81 1655.85 6 3 6 10 17095.8 2762.65 16 3 6 10 13751.5 2145.02 10 3 6 11 6332.24 1860.25 16 3 6 11 6239.77 1560.82 10 3 6 12 12088.3 1874.49 10 3 6 13 2084.49 1203.74 15 3 6 13 2463.17 1053.17 10 3 6 14 2019.00 1170.07 15 3 6 14 2012.56 1043.59 10 3 6 15 7866.43 2058.35 15 3 6 15 6574.66 1434.98 10 3 6 16 9156.76 2121.07 15 3 6 16 7155.25 1468.22 10 3 6 17 1936.58 1159.93 15 3 6 17 2059.37 874.885 10 3 6 18 1702.93 941.041 15 3 6 18 1557.60 776.240 10 3 6 19 249.237 674.782 15 3 6 19-144.910 458.951 10 3 6 20 2502.88 1146.76 15 3 6 20 1577.99 739.305 10 3 6 21 3235.12 1168.92 15 3 6 21 1729.89 644.676 10 3 6 22 926.894 578.968 15 3 6 22 1192.84 586.412 10 3 6 23 1116.05 576.541 10 3 6 24 3526.03 956.646 16 3 6 25 498.940 389.719 16 3 6 26 2844.05 702.608 16 -3 7 23 0.06401 309.204 6 -3 7 22 187.246 443.150 6 -3 7 21 300.494 348.578 6 3 7 -20 1437.53 616.867 7 -3 7 20 1625.82 850.457 6 3 7 -20 1236.88 695.824 24 3 7 -19 486.478 427.228 7 -3 7 19-36.6649 493.506 6 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473.692 435.244 16 3 7 19 1606.73 785.132 16 3 7 20 1304.26 755.635 16 3 7 21 2420.32 821.459 16 3 7 22 1123.34 498.913 16 3 7 23 721.124 404.134 16 3 8 -19 1047.24 535.634 24 3 8 -18 2632.26 792.186 24 3 8 -17 430.462 362.465 24 3 8 -16-126.893 372.714 24 3 8 -15 1042.09 595.839 24 3 8 -14 1288.82 713.686 24 3 8 -13 9171.53 1981.59 23 3 8 -12 27.9804 570.420 23 3 8 -11 2052.34 1092.85 23 3 8 -10 1053.10 1033.35 23 3 8 -9 1004.23 838.543 23 3 8 -8-54.1558 538.572 23 3 8 -7-187.339 763.812 23 3 8 -6 2384.85 1114.47 23 3 8 -5 2591.51 1122.52 23 -3 8 4 1123.39 974.204 7 3 8 -4-72.3502 647.560 23 -3 8 3 543.669 670.782 7 3 8 -3 1198.39 996.603 23 -3 8 2 6184.95 1402.06 7 3 8 -2 4337.04 1483.88 23 -3 8 1 10447.0 1709.63 7 3 8 -1 7699.17 1919.06 23 -3 8 0 3135.27 1313.11 7 -3 8 -1 13023.3 1847.46 7 -3 8 -2 3309.09 1355.49 7 -3 8 -3 7139.19 1338.76 7 -3 8 -4 3315.67 1199.41 7 3 8 4 2626.43 1595.41 16 3 8 5 10277.2 1980.06 16 -3 8 -5 11441.8 1596.12 7 3 8 6 4281.35 1593.77 16 -3 8 -6 5349.11 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16 -4 4 -8 6622.64 2268.19 6 4 4 8 5505.03 1416.58 10 4 4 9 22719.5 3127.15 16 4 4 9 16438.6 2454.47 10 4 4 10 8193.18 2038.21 16 4 4 10 9840.75 2122.32 10 4 4 11 6698.60 1717.95 16 4 4 11 6094.93 1505.33 10 4 4 12 943.033 818.593 16 4 4 12 423.741 747.628 10 4 4 13 4053.15 1411.15 16 4 4 13 2869.60 970.805 10 4 4 14 464.968 712.192 16 4 4 14-18.3798 626.756 10 4 4 15-188.803 679.874 16 4 4 15 23.0090 635.351 10 4 4 16 1690.63 1013.79 16 4 4 16 443.421 649.410 10 4 4 17 964.822 650.278 16 4 4 17 704.664 575.391 10 4 4 18 645.892 618.101 16 4 4 18 189.216 472.533 10 4 4 19 1186.45 733.757 16 4 4 19 818.938 582.302 10 4 4 20 3109.70 1475.49 16 4 4 20 1410.58 700.747 10 4 4 21 1252.92 693.514 16 4 4 21 678.118 407.092 10 4 4 22 742.249 444.618 16 4 4 22 750.669 534.641 10 4 4 23 4694.38 924.205 16 4 4 23 4937.18 915.275 10 4 4 24 677.708 410.471 10 -4 5 24 19.0802 290.725 6 -4 5 23 20.1161 282.409 6 -4 5 22 55.6618 380.326 6 -4 5 21 240.919 424.009 6 -4 5 20 271.718 466.318 6 -4 5 19 4271.54 1666.67 6 -4 5 18 2679.13 1312.98 6 -4 5 17 1863.87 843.591 6 -4 5 16 3043.28 1171.92 6 -4 5 15 419.935 608.105 6 -4 5 14 2217.75 916.132 6 4 5 -14 806.460 637.305 23 -4 5 13 2337.38 933.464 6 4 5 -13 2138.16 980.295 23 4 5 -12 5576.04 1465.56 23 -4 5 12 6327.11 1342.81 6 -4 5 11 11187.1 1848.68 6 4 5 -11 8104.73 1816.86 23 -4 5 10 10337.7 2032.69 6 4 5 -10 9968.79 2092.76 23 -4 5 9 17081.5 2381.36 6 4 5 -9 14372.7 2260.35 23 -4 5 8 8680.81 2255.17 6 4 5 -8 2642.45 1155.69 23 4 5 -7 1593.72 946.772 23 -4 5 7 2485.39 1035.31 6 4 5 -6 4573.19 1603.20 23 -4 5 6 6256.16 1655.47 6 -4 5 5 18046.3 2514.33 6 4 5 -5 24399.6 3282.05 23 -4 5 4 17222.2 2484.65 6 -4 5 3 8059.73 1866.72 6 -4 5 2 4582.92 1526.98 6 -4 5 1 2291.05 1466.65 6 4 5 0 1707.41 1174.29 16 -4 5 0 2746.65 1287.46 6 4 5 1 1515.87 1058.38 16 -4 5 -1 2523.72 1169.95 6 4 5 2 1079.50 1099.24 16 -4 5 -2 1595.80 1185.77 6 4 5 3 4926.41 1693.61 16 -4 5 -3 2610.49 1411.31 6 4 5 4 7456.80 2058.84 16 -4 5 -4 5414.36 1665.58 6 4 5 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-12-194.823 395.300 6 -5 1 -13 1143.93 635.789 6 -5 1 -14 159.323 529.834 6 -5 1 -15 1535.32 669.699 6 -5 1 -16 324.363 489.194 6 -5 1 -17 14.5133 300.117 6 -5 1 -18 73.4469 260.744 6 -5 2 19 385.935 361.354 19 -5 2 18-310.374 311.775 6 -5 2 18 65.2611 237.485 19 -5 2 17 583.238 336.162 6 -5 2 17 537.740 413.739 19 -5 2 16 146.768 300.735 6 -5 2 15 353.206 277.148 6 -5 2 14 662.930 466.118 6 -5 2 13 508.617 354.240 6 -5 2 12 1671.59 647.450 6 -5 2 11 837.627 557.282 6 -5 2 10 687.254 567.848 6 -5 2 9 1463.87 611.911 6 -5 2 8 1134.04 740.042 6 -5 2 7 1185.24 720.631 6 -5 2 6 2167.45 846.578 6 -5 2 5 2991.67 974.661 6 -5 2 4 4861.70 1136.06 6 -5 2 3 6923.32 1249.53 6 -5 2 2 6540.51 1305.97 6 -5 2 1 3496.95 1139.51 6 -5 2 1 2260.00 939.459 20 -5 2 0 4795.20 1350.69 6 -5 2 0 3209.10 1135.22 20 -5 2 -1 8376.10 1491.41 6 -5 2 -1 4661.84 1235.46 20 -5 2 -2 6275.52 1340.57 6 -5 2 -2 4551.12 1370.52 20 -5 2 -3 5479.74 1377.38 6 -5 2 -3 2515.83 954.980 20 -5 2 -4 5588.27 1295.51 6 -5 2 -5 1839.26 989.495 6 -5 2 -6 673.110 681.489 6 -5 2 -7 655.941 651.108 6 -5 2 -8 901.427 625.219 6 -5 2 -9 2793.37 975.656 6 -5 2 -10 1168.78 774.934 6 -5 2 -11 1176.62 775.366 6 -5 2 -12 885.174 755.189 6 -5 2 -13 889.764 634.700 6 -5 2 -14 359.421 544.752 6 -5 2 -15-30.5315 353.094 6 -5 2 -16 89.2686 339.849 6 -5 2 -17 60.3363 306.719 6 -5 2 -18 352.015 364.129 6 -5 3 18-142.053 298.094 6 -5 3 17 1971.53 615.036 6 -5 3 16 167.762 325.166 6 -5 3 15-123.420 295.484 6 -5 3 14 899.418 459.114 6 -5 3 13 632.976 479.808 6 -5 3 12 767.236 495.147 6 -5 3 11 115.440 345.396 6 -5 3 10 799.445 579.190 6 -5 3 9 757.804 528.202 6 -5 3 8 481.265 473.737 6 -5 3 7 2552.14 842.586 6 -5 3 6 5344.59 1255.84 6 -5 3 5 11312.2 1766.43 6 -5 3 4 11320.6 1810.66 6 -5 3 3 10419.5 1724.74 6 -5 3 2 9377.24 1571.18 6 -5 3 1 6437.41 1399.80 6 -5 3 0 4084.21 1328.57 6 -5 3 -1 3925.48 1177.81 6 -5 3 -2 3483.38 1303.23 6 -5 3 -3 3984.34 1222.32 6 -5 3 -4 2317.91 1009.29 6 -5 3 -5 227.823 620.883 6 -5 3 -6 668.886 570.756 6 -5 3 -7 538.228 622.084 6 -5 3 -8 12.1464 502.335 6 -5 3 -9 1285.35 661.948 6 -5 3 -10 367.265 476.644 6 -5 3 -11 259.952 546.945 6 -5 3 -12 554.202 623.301 6 -5 3 -13 538.588 462.356 6 -5 3 -14 464.745 492.854 6 -5 3 -15 861.503 612.952 6 -5 3 -16 548.908 429.113 6 -5 3 -17 220.374 371.840 6 -5 4 17 565.343 374.187 6 -5 4 16 1742.32 515.963 6 -5 4 15 976.507 462.334 6 -5 4 14 589.794 451.445 6 -5 4 13 68.3783 316.653 6 -5 4 12 1819.78 636.999 6 -5 4 11 1290.12 690.498 6 -5 4 10 1150.62 593.181 6 -5 4 9 2324.50 800.903 6 -5 4 8 3500.34 933.258 6 -5 4 7 6448.75 1243.06 6 -5 4 6 8957.72 1517.51 6 -5 4 5 9691.97 1577.33 6 -5 4 4 11423.3 1785.68 6 -5 4 3 16031.9 2006.84 6 -5 4 2 20568.8 2305.99 6 -5 4 1 15904.4 2123.14 6 -5 4 0 9789.93 1860.64 6 -5 4 -1 12439.4 1793.26 6 -5 4 -2 12108.9 1929.53 6 -5 4 -3 12329.3 1805.81 6 -5 4 -4 13825.1 1993.83 6 -5 4 -5 14888.7 1872.01 6 -5 4 -6 9042.78 1500.71 6 -5 4 -7 2912.25 892.814 6 -5 4 -8 571.167 500.273 6 -5 4 -9 1241.94 704.579 6 -5 4 -10 1181.04 686.618 6 -5 4 -11 6848.22 1193.29 6 -5 4 -12 1358.95 701.162 6 -5 4 -13 154.935 438.801 6 -5 4 -14 505.519 442.349 6 -5 4 -15 175.878 341.310 6 -5 5 14 285.663 293.046 6 -5 5 13 1099.40 454.378 6 -5 5 12 557.849 408.283 6 -5 5 11 184.213 313.749 6 -5 5 10 2442.92 737.008 6 -5 5 9 2417.02 782.132 6 -5 5 8 1288.06 623.081 6 -5 5 7 1095.73 621.524 6 -5 5 6 1054.75 590.477 6 -5 5 5 1692.71 779.086 6 -5 5 4 6191.18 1282.05 6 -5 5 3 7592.55 1534.72 6 -5 5 2 6297.46 1445.50 6 -5 5 1 7254.00 1392.70 6 -5 5 0 7368.52 1438.78 6 -5 5 -1 7138.89 1481.21 6 -5 5 -2 6548.09 1364.61 6 -5 5 -3 3130.54 1039.39 6 -5 5 -4 1590.91 689.917 6 -5 5 -5 1369.78 624.905 6 -5 5 -6 1559.47 701.184 6 -5 5 -7 788.838 520.741 6 -5 5 -8 1511.57 562.279 6 -5 5 -9 233.202 392.719 6 -5 5 -10 2574.98 755.856 6 -5 5 -11 981.156 522.156 6 -5 6 8 1229.09 450.311 6 -5 6 7 815.558 406.372 6 -5 6 6 582.738 370.561 6 -5 6 5 1294.01 509.456 6 -5 6 4 898.560 449.984 6 -5 6 3 1984.37 637.829 6 -5 6 2 2962.71 730.387 6 -5 6 1 4237.21 829.101 6 -5 6 0 2569.54 817.007 6 -5 6 -1 2006.01 682.633 6 -5 6 -2 1962.33 602.024 6 -5 6 -3 1045.10 493.416 6 -5 6 -4 1248.80 545.054 6 -5 6 -5 2026.04 611.101 6 0 0 0 0.00 0.00 0 TITL OGPALA in P2(1) REM P2(1) (#4 in standard setting) CELL 1.54184 4.767274 9.560141 31.385676 90.0000 92.3131 90.0000 ZERR 4.00 0.001142 0.001854 0.005849 0.0000 0.0207 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H O UNIT 60.00 76.00 24.00 TREF HKLF 4 END ; _shelx_hkl_checksum 53738 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.803 _oxdiff_exptl_absorpt_empirical_full_min 0.428 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1A C 0.508(3) 1.3513(12) 0.8270(3) 0.034(3) Uani 1 1 d . U . . . H1AA H 0.451788 1.333983 0.856598 0.041 Uiso 1 1 calc R . . . . H1AB H 0.693510 1.397535 0.828186 0.041 Uiso 1 1 calc R . . . . O2A O 0.3084(18) 1.4383(9) 0.8059(3) 0.0402(19) Uani 1 1 d . U . . . H2A H 0.363267 1.458037 0.781488 0.060 Uiso 1 1 calc GR . . . . C3A C 0.525(2) 1.2127(11) 0.8029(3) 0.024(2) Uani 1 1 d . U . . . H3A H 0.331452 1.173855 0.797740 0.029 Uiso 1 1 calc R . . . . O4A O 0.6521(16) 1.2342(9) 0.7634(2) 0.0311(17) Uani 1 1 d . U . . . H4A H 0.817149 1.203282 0.764955 0.047 Uiso 1 1 calc GR . . . . C5A C 0.700(2) 1.1104(11) 0.8296(3) 0.024(2) Uani 1 1 d . U . . . H5A H 0.873004 1.159240 0.841047 0.028 Uiso 1 1 calc R . . . . O6A O 0.5284(14) 1.0723(8) 0.8648(2) 0.0251(15) Uani 1 1 d . U . . . C7A C 0.787(2) 0.9772(11) 0.8063(3) 0.025(2) Uani 1 1 d . U . . . H7A H 0.921497 1.002541 0.783826 0.029 Uiso 1 1 calc R . . . . O8A O 0.5500(16) 0.9145(9) 0.7869(2) 0.0331(17) Uani 1 1 d . U . . . H8A H 0.590975 0.881764 0.763102 0.050 Uiso 1 1 calc GR . . . . C9A C 0.937(2) 0.8837(12) 0.8395(3) 0.024(2) Uani 1 1 d . U . . . H9A H 1.105617 0.934367 0.851666 0.029 Uiso 1 1 calc R . . . . O10A O 0.7527(15) 0.8541(8) 0.8732(2) 0.0270(16) Uani 1 1 d . U . . . C11A C 1.031(2) 0.7452(12) 0.8213(3) 0.028(2) Uani 1 1 d . U . . . H11C H 0.868886 0.680616 0.818642 0.034 Uiso 1 1 calc R . . . . H11D H 1.101998 0.760417 0.792407 0.034 Uiso 1 1 calc R . . . . O12A O 1.2482(16) 0.6836(9) 0.8482(2) 0.0342(17) Uani 1 1 d . U . . . H12A H 1.400355 0.684592 0.835651 0.051 Uiso 1 1 calc GR . . . . C13A C 0.675(2) 0.9807(11) 0.8939(3) 0.023(2) Uani 1 1 d . U . . . H13A H 0.846190 1.028268 0.906544 0.028 Uiso 1 1 calc R . . . . C14A C 0.478(2) 0.9428(11) 0.9286(3) 0.025(2) Uani 1 1 d D U . . . H14C H 0.333068 0.876979 0.922227 0.030 Uiso 1 1 calc R . . . . C15A C 0.497(2) 0.9956(12) 0.9668(3) 0.028(2) Uani 1 1 d D U . . . H15A H 0.646186 1.059747 0.972093 0.034 Uiso 1 1 calc R . . . . C16A C 0.3178(18) 0.9694(10) 1.0027(3) 0.028(2) Uani 1 1 d D U . . . C17A C 0.137(2) 0.8551(11) 1.0036(3) 0.033(2) Uani 1 1 d D U . . . H17A H 0.124405 0.793284 0.979865 0.040 Uiso 1 1 calc R . . . . C18A C -0.023(2) 0.8304(12) 1.0385(3) 0.035(3) Uani 1 1 d D U . . . H18A H -0.142387 0.750783 1.038895 0.042 Uiso 1 1 calc R . . . . C19A C -0.011(2) 0.9215(12) 1.0729(3) 0.040(3) Uani 1 1 d D U . . . H19A H -0.124605 0.905448 1.096634 0.048 Uiso 1 1 calc R . . . . C20A C 0.166(2) 1.0351(12) 1.0725(3) 0.040(3) Uani 1 1 d D U . . . H20A H 0.176810 1.097315 1.096095 0.048 Uiso 1 1 calc R . . . . C21A C 0.327(2) 1.0582(12) 1.0376(3) 0.037(3) Uani 1 1 d D U . . . H21A H 0.447688 1.137206 1.037595 0.045 Uiso 1 1 calc R . . . . C1B C 1.186(3) 0.3860(12) 0.6721(4) 0.038(3) Uani 1 1 d . U . . . H1BA H 1.031028 0.354192 0.652506 0.046 Uiso 1 1 calc R . . . . H1BB H 1.340626 0.418902 0.654549 0.046 Uiso 1 1 calc R . . . . O2B O 1.2828(18) 0.2703(9) 0.6975(3) 0.0392(19) Uani 1 1 d . U . . . H2B H 1.151560 0.212566 0.699852 0.059 Uiso 1 1 calc GR . . . . C3B C 1.084(2) 0.5066(12) 0.6982(3) 0.029(2) Uani 1 1 d . U . . . H3B H 0.916424 0.477804 0.714292 0.035 Uiso 1 1 calc R . . . . O4B O 1.3034(15) 0.5527(9) 0.7270(2) 0.0325(17) Uani 1 1 d . U . . . C5B C 1.012(2) 0.6315(12) 0.6700(3) 0.027(2) Uani 1 1 d . U . . . H5B H 1.182890 0.655907 0.654099 0.033 Uiso 1 1 calc R . . . . O6B O 0.7965(14) 0.5861(8) 0.6389(2) 0.0286(15) Uani 1 1 d . U . . . C7B C 0.919(2) 0.7621(12) 0.6928(3) 0.027(2) Uani 1 1 d . U . . . H7B H 1.088104 0.801909 0.708139 0.032 Uiso 1 1 calc R . . . . O8B O 0.7168(15) 0.7376(9) 0.7234(2) 0.0312(16) Uani 1 1 d . U . . . H8B H 0.586787 0.688020 0.712661 0.047 Uiso 1 1 calc GR . . . . C9B C 0.821(2) 0.8691(12) 0.6593(3) 0.029(2) Uani 1 1 d . U . . . H9B H 0.986319 0.898056 0.642795 0.035 Uiso 1 1 calc R . . . . O10B O 0.6134(15) 0.8105(8) 0.6303(2) 0.0289(16) Uani 1 1 d . U . . . C11B C 0.685(2) 1.0008(11) 0.6773(3) 0.030(2) Uani 1 1 d . U . . . H11A H 0.623695 1.064093 0.653745 0.037 Uiso 1 1 calc R . . . . H11B H 0.517669 0.974851 0.693330 0.037 Uiso 1 1 calc R . . . . O12B O 0.8858(16) 1.0697(9) 0.7049(2) 0.0354(17) Uani 1 1 d . U . . . C13B C 0.732(2) 0.6922(12) 0.6091(3) 0.028(2) Uani 1 1 d . U . . . H13B H 0.906164 0.721499 0.594887 0.034 Uiso 1 1 calc R . . . . C14B C 0.520(2) 0.6399(12) 0.5763(3) 0.029(2) Uani 1 1 d D U . . . H14B H 0.397394 0.565156 0.582648 0.035 Uiso 0.66(4) 1 calc R . P A 1 H14A H 0.379636 0.577556 0.585469 0.035 Uiso 0.34(4) 1 calc R . P A 2 C15B C 0.509(5) 0.699(2) 0.5390(5) 0.038(5) Uani 0.66(4) 1 d D U P A 1 H15B H 0.639015 0.773367 0.535759 0.045 Uiso 0.66(4) 1 calc R . P A 1 C16B C 0.327(4) 0.671(2) 0.5008(5) 0.040(4) Uani 0.66(4) 1 d D U P A 1 C21B C 0.332(4) 0.763(3) 0.4665(5) 0.047(5) Uani 0.66(4) 1 d D U P A 1 H21B H 0.449929 0.843110 0.468025 0.056 Uiso 0.66(4) 1 calc R . P A 1 C20B C 0.165(4) 0.738(3) 0.4302(5) 0.056(6) Uani 0.66(4) 1 d D U P A 1 H20B H 0.172317 0.801084 0.406732 0.068 Uiso 0.66(4) 1 calc R . P A 1 C19B C -0.011(5) 0.625(2) 0.4274(6) 0.047(6) Uani 0.66(4) 1 d D U P A 1 H19B H -0.122867 0.608843 0.402201 0.056 Uiso 0.66(4) 1 calc R . P A 1 C18B C -0.024(5) 0.534(2) 0.4614(7) 0.046(6) Uani 0.66(4) 1 d D U P A 1 H18B H -0.147642 0.455832 0.459911 0.056 Uiso 0.66(4) 1 calc R . P A 1 C17B C 0.144(5) 0.558(2) 0.4977(6) 0.039(5) Uani 0.66(4) 1 d D U P A 1 H17B H 0.134464 0.494941 0.521037 0.047 Uiso 0.66(4) 1 calc R . P A 1 C15C C 0.516(8) 0.674(4) 0.5358(8) 0.036(7) Uani 0.34(4) 1 d D U P A 2 H15C H 0.663741 0.733411 0.527222 0.043 Uiso 0.34(4) 1 calc R . P A 2 C16C C 0.309(6) 0.632(4) 0.5021(7) 0.038(7) Uani 0.34(4) 1 d D U P A 2 C21C C 0.327(7) 0.695(5) 0.4621(9) 0.047(8) Uani 0.34(4) 1 d D U P A 2 H21C H 0.473021 0.759654 0.457264 0.056 Uiso 0.34(4) 1 calc R . P A 2 C20C C 0.134(8) 0.662(5) 0.4294(8) 0.050(9) Uani 0.34(4) 1 d D U P A 2 H20C H 0.144993 0.707180 0.402541 0.061 Uiso 0.34(4) 1 calc R . P A 2 C19C C -0.075(8) 0.566(5) 0.4357(10) 0.052(9) Uani 0.34(4) 1 d D U P A 2 H19C H -0.204772 0.542832 0.413054 0.062 Uiso 0.34(4) 1 calc R . P A 2 C18C C -0.094(7) 0.503(4) 0.4749(11) 0.043(9) Uani 0.34(4) 1 d D U P A 2 H18C H -0.237506 0.436034 0.479299 0.051 Uiso 0.34(4) 1 calc R . P A 2 C17C C 0.094(7) 0.537(4) 0.5079(9) 0.040(8) Uani 0.34(4) 1 d D U P A 2 H17C H 0.076371 0.494706 0.535071 0.048 Uiso 0.34(4) 1 calc R . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.053(7) 0.019(5) 0.032(5) 0.003(4) 0.000(5) 0.009(5) O2A 0.054(5) 0.025(4) 0.041(4) 0.001(3) -0.004(4) 0.014(4) C3A 0.023(5) 0.015(5) 0.034(5) 0.002(4) -0.003(4) 0.004(4) O4A 0.035(4) 0.025(4) 0.034(4) 0.000(3) 0.002(3) 0.006(3) C5A 0.020(5) 0.017(5) 0.033(5) -0.003(4) -0.002(4) 0.001(4) O6A 0.025(4) 0.017(3) 0.032(3) 0.001(3) -0.004(3) 0.001(3) C7A 0.026(5) 0.020(5) 0.028(4) 0.001(4) -0.003(4) 0.003(4) O8A 0.033(4) 0.032(4) 0.034(4) -0.004(3) -0.009(3) 0.001(3) C9A 0.010(5) 0.026(5) 0.036(5) 0.000(4) -0.005(4) 0.005(4) O10A 0.033(4) 0.017(4) 0.031(3) 0.002(3) -0.003(3) 0.004(3) C11A 0.029(6) 0.018(5) 0.036(5) 0.003(4) -0.005(4) 0.005(4) O12A 0.033(4) 0.023(4) 0.046(4) 0.002(3) -0.002(3) 0.015(3) C13A 0.022(5) 0.018(5) 0.030(4) -0.005(4) -0.007(4) 0.005(4) C14A 0.020(5) 0.019(5) 0.036(4) 0.002(4) -0.004(4) 0.003(4) C15A 0.021(5) 0.023(6) 0.040(5) -0.003(4) -0.003(4) -0.003(4) C16A 0.027(5) 0.020(5) 0.036(5) -0.002(4) -0.003(4) 0.004(4) C17A 0.031(6) 0.030(6) 0.039(5) -0.002(5) -0.006(4) 0.002(4) C18A 0.031(6) 0.022(6) 0.050(6) 0.006(4) -0.006(4) -0.008(4) C19A 0.039(6) 0.044(6) 0.037(5) 0.004(5) 0.001(5) 0.001(5) C20A 0.056(7) 0.031(6) 0.032(5) -0.012(5) 0.001(5) 0.006(5) C21A 0.039(6) 0.035(6) 0.037(5) -0.007(5) -0.003(4) -0.004(5) C1B 0.056(8) 0.026(6) 0.030(5) -0.007(4) -0.013(5) 0.005(5) O2B 0.042(5) 0.022(4) 0.052(5) 0.001(3) -0.011(4) 0.000(3) C3B 0.025(5) 0.025(5) 0.036(5) -0.001(4) -0.007(4) 0.001(4) O4B 0.034(4) 0.026(4) 0.036(4) -0.003(3) -0.011(3) 0.000(3) C5B 0.026(5) 0.024(5) 0.032(5) -0.001(4) -0.006(4) -0.002(4) O6B 0.027(4) 0.022(4) 0.035(3) -0.002(3) -0.010(3) -0.002(3) C7B 0.018(5) 0.022(5) 0.039(5) -0.001(4) -0.007(4) -0.001(4) O8B 0.030(4) 0.024(4) 0.040(4) -0.002(3) -0.001(3) -0.005(3) C9B 0.029(6) 0.017(5) 0.041(5) -0.003(4) -0.005(4) -0.003(4) O10B 0.030(4) 0.018(3) 0.037(4) -0.001(3) -0.007(3) -0.001(3) C11B 0.040(5) 0.014(4) 0.037(4) -0.004(4) -0.002(4) -0.002(4) O12B 0.038(4) 0.022(4) 0.046(4) -0.006(3) -0.005(3) 0.001(3) C13B 0.030(6) 0.023(5) 0.031(5) -0.003(4) -0.003(4) 0.000(4) C14B 0.017(5) 0.033(6) 0.038(4) 0.002(4) -0.003(4) -0.004(4) C15B 0.037(7) 0.036(8) 0.038(5) 0.002(5) -0.004(5) -0.005(6) C16B 0.040(7) 0.039(7) 0.041(6) -0.003(5) -0.008(5) 0.006(5) C21B 0.050(11) 0.038(13) 0.051(8) 0.001(8) -0.019(7) -0.002(9) C20B 0.066(12) 0.055(15) 0.046(9) 0.007(10) -0.025(8) 0.013(11) C19B 0.046(12) 0.054(14) 0.040(9) -0.002(9) -0.017(9) 0.017(10) C18B 0.048(12) 0.044(12) 0.045(11) -0.005(9) -0.019(9) 0.007(9) C17B 0.041(10) 0.042(10) 0.033(9) 0.000(8) -0.006(7) 0.003(8) C15C 0.035(9) 0.036(10) 0.037(7) 0.001(6) 0.000(6) 0.001(7) C16C 0.038(9) 0.038(9) 0.039(7) -0.001(6) -0.002(6) 0.004(6) C21C 0.058(16) 0.037(19) 0.045(11) 0.003(13) -0.005(10) 0.002(15) C20C 0.058(17) 0.05(2) 0.043(12) 0.002(15) -0.010(12) 0.009(16) C19C 0.056(18) 0.05(2) 0.049(16) 0.000(16) -0.014(14) 0.009(15) C18C 0.042(16) 0.042(18) 0.043(16) -0.007(13) -0.012(13) 0.011(13) C17C 0.043(15) 0.036(16) 0.040(15) -0.006(13) -0.007(12) 0.000(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -5 -4 0.0214 0 0 1 0.0010 2 5 4 0.0728 0 0 -1 0.0225 -3 0 4 0.1132 0 5 4 0.0010 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 O2A C1A C3A 109.1(9) . . ? O4A C3A C1A 109.8(8) . . ? O4A C3A C5A 109.2(8) . . ? C5A C3A C1A 109.0(9) . . ? C3A C5A C7A 115.2(8) . . ? O6A C5A C3A 105.4(8) . . ? O6A C5A C7A 109.1(8) . . ? C13A O6A C5A 111.4(7) . . ? O8A C7A C5A 109.5(8) . . ? O8A C7A C9A 113.2(9) . . ? C9A C7A C5A 106.7(8) . . ? O10A C9A C7A 109.6(7) . . ? O10A C9A C11A 107.8(8) . . ? C11A C9A C7A 112.9(8) . . ? C13A O10A C9A 110.3(7) . . ? O12A C11A C9A 110.6(8) . . ? O6A C13A O10A 110.9(7) . . ? O6A C13A C14A 107.7(8) . . ? O10A C13A C14A 107.7(8) . . ? C15A C14A C13A 123.3(10) . . ? C14A C15A C16A 128.6(10) . . ? C17A C16A C15A 122.1(8) . . ? C21A C16A C15A 120.3(9) . . ? C21A C16A C17A 117.6(8) . . ? C18A C17A C16A 120.9(9) . . ? C17A C18A C19A 120.2(9) . . ? C20A C19A C18A 119.6(9) . . ? C19A C20A C21A 119.7(9) . . ? C20A C21A C16A 121.9(9) . . ? O2B C1B C3B 113.3(9) . . ? C1B C3B C5B 110.8(9) . . ? O4B C3B C1B 109.7(9) . . ? O4B C3B C5B 105.7(8) . . ? O6B C5B C3B 107.1(8) . . ? O6B C5B C7B 110.5(8) . . ? C7B C5B C3B 115.8(8) . . ? C13B O6B C5B 111.1(8) . . ? C5B C7B C9B 108.3(9) . . ? O8B C7B C5B 114.1(9) . . ? O8B C7B C9B 112.6(9) . . ? C7B C9B C11B 114.8(9) . . ? O10B C9B C7B 111.1(8) . . ? O10B C9B C11B 105.2(8) . . ? C9B O10B C13B 109.1(8) . . ? O12B C11B C9B 108.5(9) . . ? O6B C13B O10B 109.9(8) . . ? O6B C13B C14B 109.9(8) . . ? O10B C13B C14B 108.3(8) . . ? C15B C14B C13B 118.4(13) . . ? C15C C14B C13B 124.4(19) . . ? C14B C15B C16B 130.7(18) . . ? C21B C16B C15B 118.8(14) . . ? C17B C16B C15B 123.3(14) . . ? C17B C16B C21B 117.9(12) . . ? C20B C21B C16B 120.1(14) . . ? C19B C20B C21B 121.0(14) . . ? C20B C19B C18B 119.9(14) . . ? C19B C18B C17B 119.2(14) . . ? C18B C17B C16B 121.8(14) . . ? C14B C15C C16C 128(3) . . ? C21C C16C C15C 118(2) . . ? C17C C16C C15C 124(2) . . ? C17C C16C C21C 118.1(15) . . ? C20C C21C C16C 120.5(17) . . ? C19C C20C C21C 120.4(18) . . ? C20C C19C C18C 119.8(17) . . ? C19C C18C C17C 120.1(17) . . ? C18C C17C C16C 121.1(17) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A O2A 1.408(14) . ? C1A C3A 1.529(15) . ? C3A O4A 1.418(13) . ? C3A C5A 1.517(15) . ? C5A O6A 1.449(12) . ? C5A C7A 1.534(13) . ? O6A C13A 1.429(12) . ? C7A O8A 1.397(13) . ? C7A C9A 1.530(14) . ? C9A O10A 1.431(12) . ? C9A C11A 1.517(15) . ? O10A C13A 1.429(12) . ? C11A O12A 1.437(13) . ? C13A C14A 1.512(14) . ? C14A C15A 1.300(14) . ? C15A C16A 1.460(12) . ? C16A C17A 1.392(12) . ? C16A C21A 1.387(12) . ? C17A C18A 1.383(11) . ? C18A C19A 1.387(13) . ? C19A C20A 1.376(14) . ? C20A C21A 1.380(11) . ? C1B O2B 1.428(14) . ? C1B C3B 1.506(15) . ? C3B O4B 1.426(13) . ? C3B C5B 1.518(15) . ? C5B O6B 1.453(13) . ? C5B C7B 1.514(15) . ? O6B C13B 1.405(13) . ? C7B O8B 1.407(13) . ? C7B C9B 1.525(15) . ? C9B O10B 1.431(13) . ? C9B C11B 1.536(14) . ? O10B C13B 1.438(13) . ? C11B O12B 1.427(14) . ? C13B C14B 1.497(15) . ? C14B C15B 1.30(2) . ? C14B C15C 1.31(3) . ? C15B C16B 1.476(17) . ? C16B C21B 1.395(15) . ? C16B C17B 1.388(15) . ? C21B C20B 1.384(14) . ? C20B C19B 1.372(18) . ? C19B C18B 1.379(17) . ? C18B C17B 1.386(14) . ? C15C C16C 1.47(2) . ? C16C C21C 1.396(17) . ? C16C C17C 1.387(17) . ? C21C C20C 1.387(15) . ? C20C C19C 1.375(19) . ? C19C C18C 1.376(19) . ? C18C C17C 1.3840(16) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O2A H2A O4B 0.84 1.94 2.704(11) 149.9 1_465 yes O8A H8A O8B 0.84 1.97 2.755(10) 155.8 . yes O8B H8B O4B 0.84 1.94 2.653(10) 142.6 1_455 yes loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0074 -4.9627 -3.7492 0.1002 -0.3467 -0.7383 0.0020 -0.0135 0.9979 0.0466 0.0101 0.0114 1.9851 4.9689 3.6433 -0.1282 0.9291 0.4655 -0.0020 0.0135 -0.9979 -0.0466 -0.0101 -0.0114 -2.9808 -0.0635 4.1504 0.2286 -0.8333 0.4546 -0.0074 4.9627 3.7492 -0.1002 0.3467 0.7383