#------------------------------------------------------------------------------ #$Date: 2020-04-23 23:29:21 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251109 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557894.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_1557894 loop_ _publ_author_name 'Zhou, Jia' 'Gao, Ying' 'Chang, Jin-Ling' 'Yu, Heng-Yi' 'Chen, Juan' 'Zhou, Ming' 'Meng, Xiang-Gao' 'Ruan, Han-Li' _publ_section_title ; Resorcylic Acid Lactones from an Ilyonectria sp. ; _journal_name_full 'Journal of Natural Products' _journal_paper_doi 10.1021/acs.jnatprod.9b01167 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H25 Cl O6' _chemical_formula_sum 'C20 H25 Cl O6' _chemical_formula_weight 396.85 _space_group_crystal_system hexagonal _space_group_IT_number 173 _space_group_name_Hall 'P 6c' _space_group_name_H-M_alt 'P 63' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-07-23 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 21.5791(2) _cell_length_b 21.5791(2) _cell_length_c 8.59710(10) _cell_measurement_reflns_used 21418 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 73.6540 _cell_measurement_theta_min 4.0850 _cell_volume 3466.96(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 -30.00 31.00 0.50 1.50 -- 0.00 -82.00 60.00 122 2 \w -31.00 6.00 0.50 1.50 -- 0.00 -82.00-180.00 74 3 \w -32.00 24.00 0.50 1.50 -- 0.00 -82.00 -90.00 112 4 \w -42.00 6.00 0.50 1.50 -- 0.00 -77.00 120.00 96 5 \w -31.00 29.00 0.50 1.50 -- 0.00 -82.00 -30.00 120 6 \w -46.00 5.00 0.50 1.50 -- 0.00 -77.00-150.00 102 7 \w 22.00 118.00 0.50 6.00 -- 94.60 -61.00 -60.00 192 8 \w 49.00 75.00 0.50 6.00 -- 94.60 -82.00-180.00 52 9 \w 6.00 117.00 0.50 6.00 -- 94.60 -61.00 90.00 222 10 \w 5.00 115.00 0.50 6.00 -- 94.60 -15.00 -60.00 220 11 \w 35.00 118.00 0.50 6.00 -- 94.60 -61.00-180.00 166 12 \w 90.00 116.00 0.50 6.00 -- 94.60 -82.00 -30.00 52 13 \w 83.00 163.00 0.50 6.00 -- 94.60 30.00 -60.00 160 14 \w 13.00 38.00 0.50 6.00 -- 94.60 -82.00 30.00 50 15 \w 5.00 112.00 0.50 6.00 -- 94.60 -45.00 150.00 214 16 \w 28.00 121.00 0.50 6.00 -- 94.60 -82.00 90.00 186 17 \w 56.00 81.00 0.50 6.00 -- 94.60 -82.00 30.00 50 18 \w 84.00 109.00 0.50 6.00 -- 94.60 -82.00 60.00 50 19 \w 88.00 184.00 0.50 6.00 -- 94.60 30.00 -90.00 192 20 \w 38.00 126.00 0.50 6.00 -- 94.60 -82.00 -60.00 176 21 \w 77.00 107.00 0.50 6.00 -- 94.60 -82.00-150.00 60 22 \w 82.00 107.00 0.50 6.00 -- 94.60 -82.00 0.00 50 23 \w 77.00 102.00 0.50 6.00 -- 94.60 -82.00 120.00 50 24 \w 72.00 156.00 0.50 6.00 -- 94.60 15.00-150.00 168 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0738428000 _diffrn_orient_matrix_UB_12 0.0685361000 _diffrn_orient_matrix_UB_13 -0.0052147000 _diffrn_orient_matrix_UB_21 0.0362333000 _diffrn_orient_matrix_UB_22 -0.0456912000 _diffrn_orient_matrix_UB_23 -0.0164735000 _diffrn_orient_matrix_UB_31 -0.0054847000 _diffrn_orient_matrix_UB_32 0.0021861000 _diffrn_orient_matrix_UB_33 -0.1783870000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_unetI/netI 0.0175 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 40031 _diffrn_reflns_point_group_measured_fraction_full 0.828 _diffrn_reflns_point_group_measured_fraction_max 0.814 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.838 _diffrn_reflns_theta_min 4.097 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.710 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.71354 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) 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 1.140 _exptl_crystal_description block _exptl_crystal_F_000 1260 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.174 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Flack x determined using 1210 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.000(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 248 _refine_ls_number_reflns 3813 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0264 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.3921P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0697 _reflns_Friedel_coverage 0.527 _reflns_Friedel_fraction_full 0.631 _reflns_Friedel_fraction_max 0.604 _reflns_number_gt 3687 _reflns_number_total 3813 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 20190703_zbf-44.res created by SHELXL-2014/7 TITL 20190703_zbf-44_a.res in P6(3) REM Old TITL 20190703_zbf-44_a.res in P6(3) REM SHELXT solution in P6(3) REM R1 0.095, Rweak 0.026, Alpha 0.003, Orientation as input REM Flack x = 0.014 ( 0.007 ) from Parsons' quotients REM Formula found by SHELXT: C20 O6 Cl CELL 1.54184 21.5791 21.5791 8.5971 90 90 120 ZERR 6 0.0002 0.0002 0.0001 0 0 0 LATT -1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM -X,-Y,0.5+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y+X,+X,0.5+Z SFAC C H Cl O UNIT 120 150 6 36 EQIV $1 1-X,1-Y,-0.5+Z EQIV $2 1-Y,+X-Y,+Z L.S. 80 PLAN 20 HTAB O3 O1_$1 HTAB O5 O3_$2 HTAB O6 O1 HTAB C13 O2 BOND $H list 4 ABIN fmap 2 acta OMIT 0 1 0 OMIT 0 3 0 REM REM REM WGHT 0.042800 0.392100 FVAR 0.18682 CL1 3 0.600054 0.394082 0.532540 11.00000 0.02452 0.03028 = 0.03569 -0.00400 -0.00311 0.01700 O1 4 0.317910 0.416831 0.566488 11.00000 0.02507 0.03210 = 0.03445 -0.00340 -0.00168 0.01736 O2 4 0.427351 0.510646 0.529202 11.00000 0.02986 0.02352 = 0.02930 -0.00048 0.00192 0.01703 O3 4 0.743533 0.615971 0.364388 11.00000 0.02335 0.03206 = 0.03956 -0.00278 -0.00338 0.01587 AFIX 147 H3 2 0.718019 0.607587 0.287569 11.00000 -1.50000 AFIX 0 O4 4 0.587788 0.537754 0.368020 11.00000 0.02482 0.02585 = 0.02719 -0.00087 -0.00135 0.01197 O5 4 0.490090 0.254734 0.441714 11.00000 0.02934 0.02144 = 0.04296 -0.00085 0.00045 0.01553 AFIX 147 H5 2 0.457675 0.214639 0.418532 11.00000 -1.50000 AFIX 0 O6 4 0.295745 0.297478 0.451381 11.00000 0.02179 0.02935 = 0.04722 -0.00582 -0.00211 0.01252 AFIX 147 H6 2 0.284617 0.326235 0.484416 11.00000 -1.50000 AFIX 0 C1 1 0.361757 0.570800 0.445072 11.00000 0.03480 0.03243 = 0.04022 0.00082 -0.00044 0.02147 AFIX 137 H1A 2 0.394074 0.593098 0.359652 11.00000 -1.50000 H1B 2 0.343539 0.601032 0.478979 11.00000 -1.50000 H1C 2 0.322749 0.525462 0.412295 11.00000 -1.50000 AFIX 0 C2 1 0.400963 0.559478 0.577738 11.00000 0.03477 0.02944 = 0.03188 -0.00150 0.00359 0.02228 AFIX 13 H2 2 0.368548 0.538694 0.666605 11.00000 -1.20000 AFIX 0 C3 1 0.468168 0.626641 0.629108 11.00000 0.04196 0.02823 = 0.03156 -0.00450 -0.00176 0.02236 AFIX 23 H3A 2 0.454373 0.658393 0.678298 11.00000 -1.20000 H3B 2 0.492148 0.613584 0.706959 11.00000 -1.20000 AFIX 0 C4 1 0.520269 0.666759 0.501620 11.00000 0.03543 0.03114 = 0.03357 -0.00472 -0.00249 0.02188 AFIX 43 H4 2 0.525225 0.640362 0.422041 11.00000 -1.20000 AFIX 0 C5 1 0.559882 0.737617 0.494775 11.00000 0.04277 0.03027 = 0.03614 -0.00084 -0.00098 0.02455 AFIX 43 H5A 2 0.551745 0.763633 0.570185 11.00000 -1.20000 AFIX 0 C6 1 0.616150 0.778947 0.376855 11.00000 0.04656 0.03152 = 0.04750 0.00437 0.00319 0.02566 AFIX 23 H6A 2 0.608176 0.815844 0.333280 11.00000 -1.20000 H6B 2 0.612451 0.747191 0.293007 11.00000 -1.20000 AFIX 0 C7 1 0.691337 0.813690 0.446143 11.00000 0.04334 0.02742 = 0.07061 -0.00382 0.00201 0.01942 AFIX 23 H7A 2 0.696034 0.848261 0.524146 11.00000 -1.20000 H7B 2 0.725924 0.839394 0.364707 11.00000 -1.20000 AFIX 0 C8 1 0.708955 0.759789 0.520757 11.00000 0.03835 0.03042 = 0.05825 -0.00878 -0.00800 0.01811 AFIX 23 H8A 2 0.756110 0.785649 0.567562 11.00000 -1.20000 H8B 2 0.674772 0.734567 0.603174 11.00000 -1.20000 AFIX 0 C9 1 0.707487 0.705126 0.405559 11.00000 0.02929 0.02590 = 0.04254 -0.00143 -0.00166 0.01436 AFIX 23 H9A 2 0.660524 0.679628 0.357777 11.00000 -1.20000 H9B 2 0.742130 0.730263 0.323862 11.00000 -1.20000 AFIX 0 C10 1 0.724051 0.651366 0.480561 11.00000 0.02421 0.02405 = 0.03903 -0.00318 -0.00365 0.01152 AFIX 13 H10 2 0.766324 0.678736 0.546174 11.00000 -1.20000 AFIX 0 C11 1 0.665101 0.596003 0.586301 11.00000 0.02810 0.02590 = 0.03196 -0.00335 -0.00676 0.01237 AFIX 23 H11A 2 0.684799 0.571111 0.643686 11.00000 -1.20000 H11B 2 0.652658 0.621500 0.661535 11.00000 -1.20000 AFIX 0 C12 1 0.596728 0.540369 0.507640 11.00000 0.02397 0.02455 = 0.02755 -0.00092 -0.00234 0.01687 C13 1 0.540515 0.487871 0.619411 11.00000 0.02424 0.02419 = 0.02792 -0.00328 -0.00310 0.01330 AFIX 23 H13A 2 0.564550 0.478962 0.704509 11.00000 -1.20000 H13B 2 0.514711 0.509915 0.662887 11.00000 -1.20000 AFIX 0 C14 1 0.486879 0.416706 0.547820 11.00000 0.02478 0.02184 = 0.02367 0.00062 0.00058 0.01249 C15 1 0.510203 0.368419 0.516609 11.00000 0.02406 0.02457 = 0.02582 0.00083 -0.00020 0.01373 C16 1 0.462818 0.298181 0.466714 11.00000 0.02984 0.02219 = 0.02899 0.00304 0.00499 0.01610 C17 1 0.391361 0.276238 0.445909 11.00000 0.02545 0.02074 = 0.03065 -0.00043 0.00043 0.01061 AFIX 43 H17 2 0.359785 0.229893 0.412623 11.00000 -1.20000 AFIX 0 C18 1 0.366731 0.323449 0.474745 11.00000 0.02336 0.02523 = 0.02825 0.00008 0.00064 0.01157 C19 1 0.413824 0.394928 0.521815 11.00000 0.02529 0.02363 = 0.02491 0.00117 0.00065 0.01427 C20 1 0.382416 0.441289 0.543159 11.00000 0.02742 0.02623 = 0.02331 -0.00074 -0.00103 0.01539 HKLF 4 REM 20190703_zbf-44_a.res in P6(3) REM R1 = 0.0264 for 3687 Fo > 4sig(Fo) and 0.0276 for all 3813 data REM 248 parameters refined using 1 restraints END WGHT 0.0428 0.3921 REM Highest difference peak 0.174, deepest hole -0.212, 1-sigma level 0.040 Q1 1 0.3333 0.6667 0.7553 10.33333 0.05 0.17 Q2 1 0.5911 0.3930 0.6721 11.00000 0.05 0.15 Q3 1 0.6082 0.4022 0.3994 11.00000 0.05 0.14 Q4 1 0.6310 0.5910 0.7096 11.00000 0.05 0.13 Q5 1 0.6555 0.5869 0.7145 11.00000 0.05 0.13 Q6 1 0.1758 0.1340 0.4708 11.00000 0.05 0.13 Q7 1 0.3333 0.6667 0.3019 10.33333 0.05 0.13 Q8 1 0.5768 0.5986 0.2642 11.00000 0.05 0.12 Q9 1 0.3195 0.5772 0.2132 11.00000 0.05 0.12 Q10 1 0.9119 0.8006 0.5336 11.00000 0.05 0.11 Q11 1 0.4170 0.5579 0.3014 11.00000 0.05 0.11 Q12 1 0.4248 0.6226 0.7549 11.00000 0.05 0.11 Q13 1 0.4637 0.5833 0.3433 11.00000 0.05 0.11 Q14 1 0.5284 0.4876 0.7856 11.00000 0.05 0.11 Q15 1 0.6192 0.3626 0.4151 11.00000 0.05 0.11 Q16 1 0.4263 0.6696 0.7746 11.00000 0.05 0.11 Q17 1 0.8089 0.8955 0.8445 11.00000 0.05 0.11 Q18 1 0.6282 0.7067 0.1859 11.00000 0.05 0.11 Q19 1 0.3333 0.6667 0.6166 10.33333 0.05 0.10 Q20 1 0.4988 0.6483 0.3368 11.00000 0.05 0.10 REM The information below was added by Olex2. REM REM R1 = 0.0264 for 3687 Fo > 4sig(Fo) and 0.0276 for all 40064 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.17, deepest hole -0.21 REM Mean Shift 0, Max Shift -0.003. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0276 REM R1_gt = 0.0264 REM wR_ref = 0.0697 REM GOOF = 1.091 REM Shift_max = -0.003 REM Shift_mean = 0 REM Reflections_all = 40064 REM Reflections_gt = 3687 REM Parameters = n/a REM Hole = -0.21 REM Peak = 0.17 REM Flack = 0.000(6) ; _cod_data_source_file np9b01167_si_002.cif _cod_data_source_block 20190703_zbf-44 _cod_original_cell_volume 3466.96(8) _cod_database_code 1557894 _shelx_shelxl_version_number 2014/7 _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. ; _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C2(H2), C10(H10) 2.b Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A, H11B), C13(H13A,H13B) 2.c Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5A), C17(H17) 2.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C) 2.e Idealised tetrahedral OH refined as rotating group: O3(H3), O5(H5), O6(H6) ; _shelx_fab_file ; -22 -2 -1 0.1575 -0.0093 -22 -1 -2 0.1861 -0.1117 -22 -1 -1 -0.1779 0.1042 -21 -3 -2 -0.0010 0.1195 -21 -3 -1 0.2763 -0.0454 -21 -2 -3 -0.1544 0.0425 -21 -2 -2 0.0724 -0.0899 -21 -2 -1 0.0384 -0.1254 -21 -1 -4 -0.1915 -0.1942 -21 -1 -3 -0.2638 -0.2200 -21 -1 -2 0.1083 -0.2742 -21 -1 -1 -0.0577 -0.1353 -20 -5 -1 -0.0156 0.1275 -20 -4 -3 0.1907 -0.1776 -20 -4 -2 -0.0938 -0.2506 -20 -4 -1 0.1865 -0.0206 -20 -3 -3 0.1415 -0.3512 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0 -0.3476 0.0963 11 15 1 -0.3019 0.2066 11 15 2 -0.1353 0.1075 12 1 0 -1.3945 0.0118 12 1 1 -0.1291 0.1857 12 1 2 -0.1394 -0.8468 12 1 3 0.9032 -0.6785 12 1 4 0.1910 0.3798 12 2 0 -1.6887 -0.0335 12 2 1 0.2796 0.6787 12 2 2 -0.4386 -0.3541 12 2 3 0.2159 0.0409 12 2 4 0.1040 -0.0856 12 3 0 -1.2304 0.0020 12 3 1 -0.3039 0.8530 12 3 2 -0.8021 0.3049 12 3 3 0.0230 0.4604 12 3 4 0.4014 -0.1490 12 4 0 -0.8184 0.0383 12 4 1 -0.7148 0.3913 12 4 2 -0.0549 -0.0071 12 4 3 -0.3432 0.2606 12 4 4 -0.1772 -0.0430 12 4 5 -0.6127 -0.0708 12 5 0 0.5494 -0.0196 12 5 1 -0.2534 -0.1667 12 5 2 0.1154 -0.2718 12 5 3 -1.0546 0.0828 12 5 4 -0.2079 -0.5746 12 5 5 -0.3537 -0.3571 12 6 0 1.1442 0.0022 12 6 1 -0.4012 -0.0047 12 6 2 -0.0458 -0.1747 12 6 3 -0.4884 -0.4742 12 6 4 0.2630 -0.8838 12 6 5 -0.2134 -0.3107 12 7 0 -0.0339 0.0215 12 7 1 -0.3482 -0.2716 12 7 2 0.4645 -0.2902 12 7 3 0.2162 -0.5788 12 7 4 0.2483 -0.1071 12 7 5 0.0296 -0.0195 12 8 0 -0.4386 -0.0265 12 8 1 0.6313 -0.7747 12 8 2 0.3864 0.0607 12 8 3 0.2252 -0.3822 12 8 4 0.5168 0.5494 12 8 5 0.2240 0.1442 12 9 0 0.2000 0.0041 12 9 1 0.7692 -0.4383 12 9 2 -0.2874 0.3573 12 9 3 0.3950 -0.5335 12 9 4 0.3254 0.5855 12 9 5 0.1004 -0.0370 12 10 0 -0.0187 0.0202 12 10 1 0.0497 0.0296 12 10 2 -0.4101 0.2129 12 10 3 0.2451 -0.6115 12 10 4 -0.6019 0.2904 12 10 5 0.1884 -0.2956 12 11 0 0.0373 -0.0160 12 11 1 -0.2344 -0.0027 12 11 2 -0.5023 -0.1118 12 11 3 -0.1010 -0.4312 12 11 4 -0.7806 0.1942 12 12 0 0.4926 -0.0171 12 12 1 -0.3055 -0.2134 12 12 2 -0.3422 -0.1336 12 12 3 0.2046 0.0591 12 12 4 -0.2270 0.1458 12 13 0 0.2090 0.0007 12 13 1 0.0378 -0.0786 12 13 2 0.1494 0.1644 12 13 3 0.3275 0.1836 12 14 0 -0.0123 0.0505 12 14 1 0.1615 0.0707 12 14 2 0.0346 0.0971 13 1 0 -0.5370 -0.0067 13 1 1 0.5886 0.5295 13 1 2 -1.0621 -0.2769 13 1 3 0.6464 -0.5774 13 1 4 0.6090 -0.1293 13 2 0 -1.0704 -0.0019 13 2 1 0.1346 1.0729 13 2 2 -0.6728 -0.2124 13 2 3 0.6790 0.0525 13 2 4 0.1284 -0.0509 13 3 0 -0.4894 -0.0149 13 3 1 0.1951 0.4923 13 3 2 -0.2556 -0.5462 13 3 3 -0.3450 0.3989 13 3 4 -0.0471 0.3940 13 4 0 0.7925 0.0098 13 4 1 -0.4499 -0.0109 13 4 2 0.0285 -0.5742 13 4 3 -0.4332 -0.0268 13 4 4 0.2227 0.0301 13 4 5 -0.4589 -0.0947 13 5 0 0.7477 0.0080 13 5 1 -0.5995 -0.0076 13 5 2 0.7043 -0.4543 13 5 3 -0.2665 -0.4342 13 5 4 -0.1553 -0.4385 13 5 5 -0.6145 -0.2251 13 6 0 0.0508 -0.0235 13 6 1 -0.0001 -0.0328 13 6 2 0.5048 -0.0276 13 6 3 -0.2934 -0.2972 13 6 4 0.1777 -0.5583 13 6 5 0.1299 -0.2495 13 7 0 -0.1932 0.0211 13 7 1 0.3529 -0.2624 13 7 2 0.0140 0.0010 13 7 3 0.3589 -0.2354 13 7 4 0.6884 -0.2435 13 7 5 0.1805 -0.0035 13 8 0 0.0195 0.0237 13 8 1 0.5988 -0.4399 13 8 2 0.1684 -0.0887 13 8 3 0.5386 -0.1598 13 8 4 0.1758 -0.0360 13 8 5 0.0167 0.2412 13 9 0 0.3806 -0.0029 13 9 1 0.4987 0.0076 13 9 2 0.0327 0.1014 13 9 3 -0.0871 -0.3161 13 9 4 -0.4803 -0.0212 13 10 0 0.3958 0.0334 13 10 1 -0.3685 0.2854 13 10 2 -0.2558 -0.0705 13 10 3 -0.1988 -0.3020 13 10 4 -0.6213 0.0729 13 11 0 0.0794 -0.0017 13 11 1 -0.4741 0.0099 13 11 2 0.1409 -0.1434 13 11 3 0.0706 -0.0459 13 11 4 -0.3143 0.0250 13 12 0 0.2361 -0.0556 13 12 1 0.2458 -0.0587 13 12 2 0.3274 0.0590 13 12 3 0.1136 0.0902 13 13 0 0.1409 -0.0245 13 13 1 0.2688 0.0585 13 13 2 0.1826 0.1998 14 1 0 -0.0847 -0.0219 14 1 1 0.9081 0.8761 14 1 2 -0.6216 0.3490 14 1 3 0.2990 0.0719 14 1 4 0.0638 0.3106 14 2 0 0.3936 0.0172 14 2 1 0.0714 0.4141 14 2 2 -0.8204 0.0195 14 2 3 0.3745 0.5127 14 2 4 0.6929 0.5292 14 3 0 0.0695 0.0097 14 3 1 -0.3030 -0.2386 14 3 2 0.3227 -0.5973 14 3 3 0.2418 0.0101 14 3 4 0.1686 0.7760 14 4 0 0.3882 -0.0375 14 4 1 0.1537 -0.2488 14 4 2 0.4861 -0.4476 14 4 3 -0.3187 -0.3798 14 4 4 -0.1067 0.3354 14 5 0 0.2033 0.0008 14 5 1 -0.1023 0.3632 14 5 2 -0.0349 0.0283 14 5 3 0.0331 -0.5063 14 5 4 0.0857 -0.3014 14 5 5 0.1090 -0.0997 14 6 0 -0.6334 0.0216 14 6 1 -0.0993 0.3322 14 6 2 -0.0189 -0.0782 14 6 3 0.3430 -0.0887 14 6 4 0.0516 -0.4620 14 7 0 -0.2505 -0.0155 14 7 1 0.4701 -0.0257 14 7 2 -0.0290 -0.1538 14 7 3 0.1940 0.2341 14 7 4 0.1320 -0.4727 14 8 0 0.7081 0.0107 14 8 1 0.3103 0.0843 14 8 2 -0.0095 -0.1624 14 8 3 0.1297 0.2574 14 8 4 -0.1814 -0.3107 14 9 0 0.5158 0.0108 14 9 1 -0.3499 0.2644 14 9 2 0.3614 -0.0726 14 9 3 -0.0967 0.2968 14 9 4 -0.6057 -0.2383 14 10 0 0.1003 -0.0041 14 10 1 -0.2585 0.2664 14 10 2 0.4931 -0.0920 14 10 3 -0.2972 0.1262 14 10 4 -0.3056 -0.1446 14 11 0 0.2112 0.0094 14 11 1 0.1737 0.1396 14 11 2 0.3951 -0.0827 14 11 3 -0.0668 0.0291 14 12 0 0.1142 -0.0440 14 12 1 0.3838 0.1629 14 12 2 0.3732 0.0926 15 1 0 0.0861 -0.0021 15 1 1 -0.3644 0.2652 15 1 2 -0.0886 0.9539 15 1 3 0.4275 0.5533 15 1 4 0.4548 0.8023 15 2 0 0.2304 0.0027 15 2 1 0.1750 -0.5112 15 2 2 -0.0625 0.2150 15 2 3 -0.1993 0.3403 15 2 4 0.5251 1.0761 15 3 0 0.4088 0.0100 15 3 1 -0.1012 -0.5297 15 3 2 -0.1962 -0.1278 15 3 3 0.0888 -0.2811 15 3 4 0.4495 0.9187 15 4 0 -0.4390 -0.0145 15 4 1 -0.0984 0.1461 15 4 2 0.0820 0.0206 15 4 3 0.2251 -0.5168 15 4 4 -0.2490 0.3885 15 5 0 -0.8509 -0.0032 15 5 1 0.1164 0.6344 15 5 2 -0.2295 0.2253 15 5 3 -0.0952 -0.3605 15 5 4 -0.2872 -0.1830 15 6 0 -0.4890 0.0266 15 6 1 0.0005 0.5114 15 6 2 -0.3847 -0.1601 15 6 3 0.0719 -0.1218 15 6 4 0.0294 -0.1981 15 7 0 0.1320 -0.0350 15 7 1 -0.0193 0.0921 15 7 2 0.0792 -0.3034 15 7 3 0.1718 0.3900 15 7 4 -0.0788 -0.1402 15 7 5 -0.1474 0.7255 15 8 0 0.4734 -0.0659 15 8 1 -0.0381 0.1498 15 8 2 0.3779 -0.0090 15 8 3 -0.0483 0.5341 15 8 4 -0.2945 -0.2017 15 9 0 0.4695 0.0164 15 9 1 -0.1879 0.2294 15 9 2 0.3226 -0.0930 15 9 3 -0.1377 0.4586 15 9 4 -0.2238 -0.1599 15 10 0 0.2535 0.0183 15 10 1 0.0549 0.1300 15 10 2 0.3726 -0.1044 15 10 3 -0.0874 0.2538 15 11 0 0.1931 -0.0045 15 11 1 0.4667 0.1868 15 11 2 0.2797 0.0232 16 1 0 0.7591 0.0223 16 1 1 -0.4816 -0.5095 16 1 2 -0.4906 0.8015 16 1 3 -0.2680 0.4063 16 1 4 0.8523 0.9997 16 1 5 0.0551 -1.0381 16 2 0 0.0712 -0.0047 16 2 1 -0.3676 -0.6698 16 2 2 0.0037 0.2225 16 2 3 -0.0330 0.0873 16 2 4 0.4973 0.9837 16 2 5 -0.1878 -1.0032 16 3 0 -0.1791 -0.0021 16 3 1 0.1126 -0.1556 16 3 2 -0.1743 0.1111 16 3 3 -0.2137 -0.2478 16 3 4 0.0052 0.5508 16 3 5 0.1374 -0.2383 16 4 0 -0.6082 0.0216 16 4 1 -0.1938 0.4110 16 4 2 -0.3719 0.1883 16 4 3 -0.1319 -0.4095 16 4 4 -0.1876 0.1919 16 4 5 0.4811 0.4363 16 5 0 -0.9909 0.0031 16 5 1 -0.2238 0.4194 16 5 2 0.0134 0.0724 16 5 3 -0.2288 -0.2695 16 5 4 -0.1776 0.1128 16 5 5 0.4320 0.4484 16 6 0 -0.4917 -0.0227 16 6 1 0.0994 0.2544 16 6 2 0.2536 -0.0222 16 6 3 -0.2514 -0.2594 16 6 4 0.1093 0.1706 16 6 5 -0.1007 0.5077 16 7 0 0.2514 -0.0124 16 7 1 0.0818 0.0578 16 7 2 0.2409 -0.1879 16 7 3 -0.0330 0.0438 16 7 4 0.0508 0.3661 16 8 0 0.4747 -0.0293 16 8 1 -0.2448 -0.1764 16 8 2 0.1495 -0.0550 16 8 3 0.0429 0.5595 16 8 4 -0.1224 0.1202 16 9 0 0.3974 0.0011 16 9 1 -0.0872 -0.1152 16 9 2 0.0395 0.0587 16 9 3 -0.0306 0.4558 16 10 0 0.3783 0.0674 16 10 1 0.2493 -0.0221 16 10 2 -0.0801 0.0971 17 1 0 0.6878 0.0131 17 1 1 0.0761 -0.3801 17 1 2 -0.1308 0.2865 17 1 3 -0.4932 -0.0734 17 1 4 0.2651 0.4905 17 1 5 -0.1798 -1.1840 17 2 0 0.4921 0.0155 17 2 1 -0.3356 -0.1963 17 2 2 -0.3710 -0.1459 17 2 3 -0.1941 -0.0188 17 2 4 0.3079 0.4794 17 2 5 -0.0949 -0.5412 17 3 0 -0.4639 -0.0339 17 3 1 -0.3649 0.0485 17 3 2 -0.1265 0.0086 17 3 3 -0.1569 0.1700 17 3 4 -0.0542 0.0811 17 3 5 0.0769 0.1901 17 4 0 -0.6739 0.0092 17 4 1 -0.0908 0.2069 17 4 2 0.0339 0.2260 17 4 3 -0.4680 -0.1113 17 4 4 -0.1003 -0.1814 17 4 5 0.1379 0.4056 17 5 0 -0.3993 0.0353 17 5 1 0.0773 0.1587 17 5 2 0.3477 -0.0652 17 5 3 -0.4069 -0.4380 17 5 4 0.1204 0.3010 17 6 0 -0.0633 -0.0123 17 6 1 0.0904 -0.1177 17 6 2 0.5071 -0.0679 17 6 3 -0.2122 -0.1391 17 6 4 0.2505 0.5212 17 7 0 0.1047 0.0258 17 7 1 -0.1570 -0.2649 17 7 2 0.2738 0.1109 17 7 3 -0.0870 0.0970 17 7 4 0.0901 0.2642 17 8 0 0.3923 0.1058 17 8 1 -0.2705 -0.4483 17 8 2 -0.1688 -0.0165 17 8 3 -0.0836 0.3165 17 9 0 0.4546 0.0427 17 9 1 -0.1695 -0.4095 17 9 2 -0.3406 0.1672 18 1 0 0.3990 -0.0328 18 1 1 -0.1828 0.0020 18 1 2 0.1205 -0.0303 18 1 3 -0.0519 -0.0589 18 1 4 -0.0096 0.1349 18 1 5 -0.1460 -0.5299 18 2 0 0.0191 0.0087 18 2 1 -0.0900 0.2869 18 2 2 -0.1873 -0.0710 18 2 3 -0.2301 0.0693 18 2 4 -0.0539 -0.1056 18 2 5 -0.1225 0.1781 18 3 0 -0.1385 0.0081 18 3 1 -0.1802 0.1343 18 3 2 -0.3102 -0.1680 18 3 3 -0.1969 0.2119 18 3 4 -0.0555 -0.1517 18 3 5 0.0117 0.4493 18 4 0 0.0930 -0.0401 18 4 1 0.0958 -0.0991 18 4 2 0.1243 -0.0636 18 4 3 -0.1970 0.3006 18 4 4 0.0023 -0.1232 18 5 0 0.2561 0.0128 18 5 1 0.1871 -0.0317 18 5 2 0.4618 0.1407 18 5 3 -0.1347 -0.0633 18 5 4 0.1832 -0.0384 18 6 0 0.0453 0.0918 18 6 1 -0.0572 -0.2541 18 6 2 0.3956 0.0367 18 6 3 -0.1576 -0.0440 18 7 0 0.0219 0.0923 18 7 1 -0.4317 -0.6140 18 7 2 0.0050 0.1302 18 7 3 -0.2192 0.3032 18 8 0 0.1133 0.1001 18 8 1 -0.3153 -0.4374 19 1 0 -0.0057 0.0169 19 1 1 -0.1153 0.4092 19 1 2 -0.0801 -0.0361 19 1 3 -0.1480 -0.1465 19 1 4 -0.1665 0.3376 19 1 5 0.1284 0.2284 19 2 0 -0.2461 -0.0369 19 2 1 -0.0156 0.3618 19 2 2 -0.2714 0.0125 19 2 3 -0.0467 0.3387 19 2 4 -0.1678 0.0648 19 3 0 0.4275 0.0243 19 3 1 0.1734 0.1715 19 3 2 -0.3058 -0.0392 19 3 3 0.0313 0.3039 19 3 4 -0.1862 -0.3566 19 4 0 0.7902 0.0065 19 4 1 0.2603 -0.0614 19 4 2 0.0180 -0.1774 19 4 3 0.1543 0.2178 19 4 4 -0.1152 -0.1503 19 5 0 0.4118 -0.0690 19 5 1 0.0273 -0.2722 19 5 2 0.1559 0.2399 19 5 3 0.0589 0.4008 19 6 0 -0.2912 0.0389 19 6 1 -0.3414 -0.2978 19 6 2 0.1295 0.4504 20 1 0 -0.2657 0.0477 20 1 1 0.0206 0.5703 20 1 2 -0.0871 0.3243 20 1 3 -0.2671 -0.0010 20 1 4 -0.2738 0.3079 20 2 0 0.0230 0.0646 20 2 1 0.0392 0.2947 20 2 2 -0.2177 -0.0733 20 2 3 -0.0558 0.0779 20 2 4 -0.2744 0.1612 20 3 0 0.6551 -0.0580 20 3 1 0.2912 -0.0385 20 3 2 -0.1401 -0.1033 20 3 3 0.1415 0.3512 20 4 0 0.5623 -0.0658 20 4 1 0.1865 0.0206 20 4 2 -0.0938 0.2506 20 4 3 0.1907 0.1776 20 5 0 -0.1317 -0.0577 20 5 1 -0.0156 -0.1275 21 1 0 -0.1377 -0.0264 21 1 1 -0.0577 0.1353 21 1 2 0.1083 0.2742 21 1 3 -0.2638 0.2200 21 2 0 0.1579 0.0523 21 2 1 0.0384 0.1254 21 2 2 0.0724 0.0899 21 2 3 -0.1544 -0.0425 21 3 0 0.1454 -0.0113 21 3 1 0.2763 0.0454 21 3 2 -0.0010 -0.1195 21 4 0 0.0075 -0.1765 22 1 0 -0.0869 0.0243 22 1 1 -0.1779 -0.1042 22 1 2 0.1861 0.1117 22 2 0 -0.0750 -0.0890 22 2 1 0.1575 0.0093 0 0 0 0.0 0.0 ; _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 1.487 _oxdiff_exptl_absorpt_empirical_full_min 0.700 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 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 Cl1 Cl 0.60005(2) 0.39408(2) 0.53254(7) 0.02870(12) Uani 1 1 d . . . . . O1 O 0.31791(7) 0.41683(7) 0.56649(18) 0.0292(3) Uani 1 1 d . . . . . O2 O 0.42735(7) 0.51065(6) 0.52920(19) 0.0259(3) Uani 1 1 d . . . . . O3 O 0.74353(7) 0.61597(7) 0.36439(19) 0.0308(3) Uani 1 1 d . . . . . H3 H 0.7180 0.6076 0.2876 0.046 Uiso 1 1 calc GR . . . . O4 O 0.58779(7) 0.53775(7) 0.36802(18) 0.0263(3) Uani 1 1 d . . . . . O5 O 0.49009(7) 0.25473(7) 0.4417(2) 0.0300(3) Uani 1 1 d . . . . . H5 H 0.4577 0.2146 0.4185 0.045 Uiso 1 1 calc GR . . . . O6 O 0.29574(7) 0.29748(7) 0.4514(2) 0.0329(3) Uani 1 1 d . . . . . H6 H 0.2846 0.3262 0.4844 0.049 Uiso 1 1 calc GR . . . . C1 C 0.36176(11) 0.57080(11) 0.4451(3) 0.0337(5) Uani 1 1 d . . . . . H1A H 0.3941 0.5931 0.3597 0.051 Uiso 1 1 calc GR . . . . H1B H 0.3435 0.6010 0.4790 0.051 Uiso 1 1 calc GR . . . . H1C H 0.3227 0.5255 0.4123 0.051 Uiso 1 1 calc GR . . . . C2 C 0.40096(10) 0.55948(10) 0.5777(3) 0.0293(4) Uani 1 1 d . . . . . H2 H 0.3685 0.5387 0.6666 0.035 Uiso 1 1 calc R . . . . C3 C 0.46817(12) 0.62664(11) 0.6291(3) 0.0318(5) Uani 1 1 d . . . . . H3A H 0.4544 0.6584 0.6783 0.038 Uiso 1 1 calc R . . . . H3B H 0.4921 0.6136 0.7070 0.038 Uiso 1 1 calc R . . . . C4 C 0.52027(11) 0.66676(10) 0.5016(3) 0.0311(4) Uani 1 1 d . . . . . H4 H 0.5252 0.6404 0.4220 0.037 Uiso 1 1 calc R . . . . C5 C 0.55988(11) 0.73762(11) 0.4948(3) 0.0336(5) Uani 1 1 d . . . . . H5A H 0.5517 0.7636 0.5702 0.040 Uiso 1 1 calc R . . . . C6 C 0.61615(13) 0.77895(12) 0.3769(3) 0.0391(5) Uani 1 1 d . . . . . H6A H 0.6082 0.8158 0.3333 0.047 Uiso 1 1 calc R . . . . H6B H 0.6125 0.7472 0.2930 0.047 Uiso 1 1 calc R . . . . C7 C 0.69134(13) 0.81369(12) 0.4461(4) 0.0464(6) Uani 1 1 d . . . . . H7A H 0.6960 0.8483 0.5241 0.056 Uiso 1 1 calc R . . . . H7B H 0.7259 0.8394 0.3647 0.056 Uiso 1 1 calc R . . . . C8 C 0.70896(12) 0.75979(11) 0.5208(4) 0.0419(5) Uani 1 1 d . . . . . H8A H 0.7561 0.7856 0.5676 0.050 Uiso 1 1 calc R . . . . H8B H 0.6748 0.7346 0.6032 0.050 Uiso 1 1 calc R . . . . C9 C 0.70749(11) 0.70513(10) 0.4056(3) 0.0323(5) Uani 1 1 d . . . . . H9A H 0.6605 0.6796 0.3578 0.039 Uiso 1 1 calc R . . . . H9B H 0.7421 0.7303 0.3239 0.039 Uiso 1 1 calc R . . . . C10 C 0.72405(10) 0.65137(10) 0.4806(3) 0.0293(5) Uani 1 1 d . . . . . H10 H 0.7663 0.6787 0.5462 0.035 Uiso 1 1 calc R . . . . C11 C 0.66510(10) 0.59600(10) 0.5863(3) 0.0292(4) Uani 1 1 d . . . . . H11A H 0.6848 0.5711 0.6437 0.035 Uiso 1 1 calc R . . . . H11B H 0.6527 0.6215 0.6615 0.035 Uiso 1 1 calc R . . . . C12 C 0.59673(9) 0.54037(9) 0.5076(3) 0.0232(4) Uani 1 1 d . . . . . C13 C 0.54051(10) 0.48787(10) 0.6194(3) 0.0249(4) Uani 1 1 d . . . . . H13A H 0.5645 0.4790 0.7045 0.030 Uiso 1 1 calc R . . . . H13B H 0.5147 0.5099 0.6629 0.030 Uiso 1 1 calc R . . . . C14 C 0.48688(9) 0.41671(9) 0.5478(2) 0.0231(4) Uani 1 1 d . . . . . C15 C 0.51020(9) 0.36842(9) 0.5166(3) 0.0241(4) Uani 1 1 d . . . . . C16 C 0.46282(10) 0.29818(10) 0.4667(3) 0.0256(4) Uani 1 1 d . . . . . C17 C 0.39136(10) 0.27624(10) 0.4459(3) 0.0260(4) Uani 1 1 d . . . . . H17 H 0.3598 0.2299 0.4126 0.031 Uiso 1 1 calc R . . . . C18 C 0.36673(10) 0.32345(10) 0.4747(2) 0.0259(4) Uani 1 1 d . . . . . C19 C 0.41382(9) 0.39493(9) 0.5218(3) 0.0237(4) Uani 1 1 d . . . . . C20 C 0.38242(9) 0.44129(9) 0.5432(3) 0.0248(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 Cl1 0.02452(19) 0.0303(2) 0.0357(3) -0.0040(2) -0.0031(2) 0.01700(16) O1 0.0251(6) 0.0321(6) 0.0345(9) -0.0034(6) -0.0017(6) 0.0174(5) O2 0.0299(6) 0.0235(6) 0.0293(7) -0.0005(6) 0.0019(6) 0.0170(5) O3 0.0233(6) 0.0321(7) 0.0396(9) -0.0028(7) -0.0034(6) 0.0159(6) O4 0.0248(6) 0.0259(6) 0.0272(8) -0.0009(6) -0.0014(6) 0.0120(5) O5 0.0293(6) 0.0214(6) 0.0430(9) -0.0008(6) 0.0005(7) 0.0155(5) O6 0.0218(6) 0.0293(7) 0.0472(9) -0.0058(7) -0.0021(6) 0.0125(5) C1 0.0348(10) 0.0324(10) 0.0402(13) 0.0008(10) -0.0004(10) 0.0215(9) C2 0.0348(10) 0.0294(9) 0.0319(11) -0.0015(8) 0.0036(8) 0.0223(8) C3 0.0420(11) 0.0282(9) 0.0316(12) -0.0045(8) -0.0018(9) 0.0224(9) C4 0.0354(10) 0.0311(9) 0.0336(12) -0.0047(8) -0.0025(9) 0.0219(8) C5 0.0428(11) 0.0303(9) 0.0361(13) -0.0008(9) -0.0010(9) 0.0245(9) C6 0.0466(12) 0.0315(10) 0.0475(15) 0.0044(10) 0.0032(11) 0.0257(9) C7 0.0433(12) 0.0274(10) 0.0706(19) -0.0038(12) 0.0020(13) 0.0194(9) C8 0.0383(10) 0.0304(9) 0.0583(15) -0.0088(12) -0.0080(12) 0.0181(8) C9 0.0293(9) 0.0259(9) 0.0425(14) -0.0014(9) -0.0017(9) 0.0144(8) C10 0.0242(9) 0.0240(8) 0.0390(13) -0.0032(8) -0.0037(8) 0.0115(7) C11 0.0281(9) 0.0259(9) 0.0320(11) -0.0033(8) -0.0068(8) 0.0124(8) C12 0.0240(8) 0.0246(8) 0.0276(11) -0.0009(8) -0.0023(7) 0.0169(7) C13 0.0242(9) 0.0242(9) 0.0279(11) -0.0033(8) -0.0031(8) 0.0133(7) C14 0.0248(8) 0.0218(7) 0.0237(10) 0.0006(8) 0.0006(8) 0.0125(6) C15 0.0241(8) 0.0246(8) 0.0258(10) 0.0008(8) -0.0002(8) 0.0137(6) C16 0.0298(9) 0.0222(8) 0.0290(10) 0.0030(8) 0.0050(8) 0.0161(7) C17 0.0254(9) 0.0207(8) 0.0307(11) -0.0004(8) 0.0004(8) 0.0106(7) C18 0.0234(8) 0.0252(9) 0.0282(10) 0.0001(8) 0.0006(8) 0.0116(7) C19 0.0253(8) 0.0236(8) 0.0249(9) 0.0012(8) 0.0006(8) 0.0143(7) C20 0.0274(8) 0.0262(8) 0.0233(10) -0.0007(8) -0.0010(8) 0.0154(7) 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' Cl Cl 0.3639 0.7018 '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_ _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 C20 O2 C2 116.97(14) . . ? C10 O3 H3 109.5 . . ? C16 O5 H5 109.5 . . ? C18 O6 H6 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? O2 C2 C1 110.29(17) . . ? O2 C2 H2 109.5 . . ? O2 C2 C3 103.72(15) . . ? C1 C2 H2 109.5 . . ? C1 C2 C3 114.25(17) . . ? C3 C2 H2 109.5 . . ? C2 C3 H3A 108.5 . . ? C2 C3 H3B 108.5 . . ? H3A C3 H3B 107.5 . . ? C4 C3 C2 114.99(19) . . ? C4 C3 H3A 108.5 . . ? C4 C3 H3B 108.5 . . ? C3 C4 H4 117.9 . . ? C5 C4 C3 124.3(2) . . ? C5 C4 H4 117.9 . . ? C4 C5 H5A 117.2 . . ? C4 C5 C6 125.6(2) . . ? C6 C5 H5A 117.2 . . ? C5 C6 H6A 109.2 . . ? C5 C6 H6B 109.2 . . ? C5 C6 C7 112.1(2) . . ? H6A C6 H6B 107.9 . . ? C7 C6 H6A 109.2 . . ? C7 C6 H6B 109.2 . . ? C6 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? C6 C7 C8 113.34(18) . . ? H7A C7 H7B 107.7 . . ? C8 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? C7 C8 H8A 108.9 . . ? C7 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C9 C8 C7 113.4(2) . . ? C9 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? C8 C9 H9A 109.0 . . ? C8 C9 H9B 109.0 . . ? H9A C9 H9B 107.8 . . ? C10 C9 C8 113.1(2) . . ? C10 C9 H9A 109.0 . . ? C10 C9 H9B 109.0 . . ? O3 C10 C9 110.68(18) . . ? O3 C10 H10 106.7 . . ? O3 C10 C11 110.24(15) . . ? C9 C10 H10 106.7 . . ? C9 C10 C11 115.25(17) . . ? C11 C10 H10 106.7 . . ? C10 C11 H11A 108.1 . . ? C10 C11 H11B 108.1 . . ? H11A C11 H11B 107.3 . . ? C12 C11 C10 116.85(18) . . ? C12 C11 H11A 108.1 . . ? C12 C11 H11B 108.1 . . ? O4 C12 C11 123.16(18) . . ? O4 C12 C13 122.87(17) . . ? C11 C12 C13 113.97(18) . . ? C12 C13 H13A 108.6 . . ? C12 C13 H13B 108.6 . . ? H13A C13 H13B 107.5 . . ? C14 C13 C12 114.80(17) . . ? C14 C13 H13A 108.6 . . ? C14 C13 H13B 108.6 . . ? C15 C14 C13 117.26(15) . . ? C15 C14 C19 118.65(16) . . ? C19 C14 C13 123.93(15) . . ? C14 C15 Cl1 120.71(13) . . ? C14 C15 C16 121.72(16) . . ? C16 C15 Cl1 117.54(13) . . ? O5 C16 C15 117.55(16) . . ? O5 C16 C17 122.78(17) . . ? C17 C16 C15 119.68(16) . . ? C16 C17 H17 120.1 . . ? C16 C17 C18 119.85(17) . . ? C18 C17 H17 120.1 . . ? O6 C18 C17 115.99(16) . . ? O6 C18 C19 122.60(16) . . ? C17 C18 C19 121.40(16) . . ? C14 C19 C20 124.55(16) . . ? C18 C19 C14 118.59(15) . . ? C18 C19 C20 116.84(15) . . ? O1 C20 O2 122.13(15) . . ? O1 C20 C19 122.23(16) . . ? O2 C20 C19 115.58(15) . . ? 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 Cl1 C15 1.7352(17) . ? O1 C20 1.234(2) . ? O2 C2 1.486(2) . ? O2 C20 1.320(2) . ? O3 H3 0.8200 . ? O3 C10 1.442(3) . ? O4 C12 1.213(3) . ? O5 H5 0.8200 . ? O5 C16 1.350(2) . ? O6 H6 0.8200 . ? O6 C18 1.357(2) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C1 C2 1.511(3) . ? C2 H2 0.9800 . ? C2 C3 1.516(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C4 1.497(3) . ? C4 H4 0.9300 . ? C4 C5 1.329(3) . ? C5 H5A 0.9300 . ? C5 C6 1.488(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C7 1.527(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.533(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.528(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.518(3) . ? C10 H10 0.9800 . ? C10 C11 1.534(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.518(3) . ? C12 C13 1.518(3) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.516(2) . ? C14 C15 1.391(2) . ? C14 C19 1.420(2) . ? C15 C16 1.406(2) . ? C16 C17 1.380(3) . ? C17 H17 0.9300 . ? C17 C18 1.387(3) . ? C18 C19 1.417(2) . ? C19 C20 1.474(2) . ? 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 O3 H3 O1 0.82 2.02 2.807(2) 160.5 4_664 O5 H5 O3 0.82 1.81 2.6325(19) 177.8 2_655 O6 H6 O1 0.82 1.85 2.5709(19) 145.6 . C13 H13B O2 0.97 2.21 2.830(2) 120.2 . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -9 -0.37 0.38 0 0 -9 0.29 0.37 0 0 -9 0.53 0.31 0 0 -8 20.39 0.94 0 0 -8 23.45 0.98 0 0 -8 20.62 0.87 0 0 -8 22.13 0.91 0 0 -7 0.03 0.29 0 0 -7 0.54 0.47 0 0 -7 0.13 0.38 0 0 -7 -0.6 0.45 0 0 -6 144.51 4.85 0 0 -6 143.92 4.85 0 0 -6 143.99 4.86 0 0 -6 143.97 4.85 0 0 -5 -0.27 0.25 0 0 -5 -0.02 0.3 0 0 -5 0.25 0.29 0 0 -5 0.15 0.31 0 0 -1 -0.05 0.27 0 0 1 -0.68 0.28 0 0 1 -0.2 0.27 0 0 2 9999 313.5 0 0 2 9555.28 313.48 0 0 2 9358.83 313.48 0 0 3 -0.38 0.39 0 0 3 -0.3 0.41 0 0 3 0.4 0.43 0 0 3 -0.35 0.4 0 0 4 333.44 11.05 0 0 4 339.74 11.07 0 0 4 327.02 11.04 0 0 4 311.41 11 0 0 4 324.58 11.02 0 0 4 331.58 11.06 0 0 5 -0.5 0.45 0 0 5 0.04 0.44 0 0 5 -0.07 0.43 0 0 5 -0.26 0.4 0 0 5 0.22 0.48 0 0 5 0.07 0.31 1 0 -9 4.67 0.46 1 -1 -9 4.46 0.41 -1 0 -9 4.08 0.38 0 1 -9 4.24 0.45 1 0 -9 5 0.49 0 -1 -9 4.13 0.37 0 1 -9 4.61 0.44 0 1 -9 4.33 0.45 0 -1 -9 4.69 0.42 1 0 -9 4.54 0.45 0 -1 -9 4.43 0.45 1 -1 -9 4.65 0.47 1 -1 -9 4.83 0.49 1 0 -9 3.81 0.38 -1 1 -8 7.6 0.48 1 -1 -8 7.57 0.61 1 -1 -8 7.63 0.52 -1 1 -8 6.82 0.54 -1 0 -8 7.79 0.52 0 -1 -8 7.03 0.53 -1 0 -8 7.12 0.55 -1 0 -8 7.55 0.49 0 -1 -8 7.65 0.6 0 1 -8 7.46 0.55 1 0 -8 7.83 0.6 -1 1 -8 7.5 0.45 1 0 -8 7.56 0.58 0 1 -8 7.53 0.56 -1 0 -8 6.59 0.51 1 -1 -8 6.46 0.55 0 -1 -8 8.31 0.53 -1 1 -8 7.2 0.53 1 0 -8 7.24 0.48 0 1 -7 10.39 0.64 0 1 -7 9.71 0.64 -1 0 -7 10.77 0.63 1 -1 -7 11.5 0.66 0 -1 -7 10.63 0.63 0 1 -7 11.59 0.59 -1 1 -7 10.57 0.63 -1 0 -7 11.42 0.64 1 -1 -7 10.23 0.69 1 -1 -7 10.96 0.63 -1 1 -7 10.35 0.57 0 1 -7 9.73 0.56 -1 1 -7 12.14 0.65 -1 0 -7 10.62 0.61 -1 1 -7 10.96 0.6 -1 0 -7 10.66 0.67 1 0 -7 10.91 0.6 1 0 -7 10.19 0.69 0 -1 -7 10.99 0.67 1 0 -7 10.56 0.68 0 -1 -7 10.98 0.69 1 -1 -6 23.39 0.95 -1 1 -6 22.5 0.93 0 1 -6 20.75 0.94 -1 0 -6 22.18 0.92 0 1 -6 22.53 0.96 1 0 -6 23.38 0.97 1 0 -6 20.68 0.87 0 1 -6 23.28 0.92 -1 0 -6 22.55 0.96 1 0 -6 23.48 0.96 0 -1 -6 22.93 0.93 -1 1 -6 22.38 0.94 -1 1 -6 22.96 0.94 1 0 -6 22.59 0.93 1 -1 -6 21.75 0.97 -1 1 -6 23.18 0.92 0 -1 -6 21.98 0.92 -1 0 -6 22.48 0.93 0 1 -6 23.12 0.91 -1 0 -6 22.05 0.94 0 -1 -6 22.53 0.96 1 0 -6 21.47 0.92 0 -1 -6 22.47 0.97 1 -1 -6 22.67 0.95 1 -1 -5 20.36 0.84 1 0 -5 19.78 0.82 0 -1 -5 20.3 0.84 -1 1 -5 20.27 0.82 0 -1 -5 20.25 0.84 -1 0 -5 20.82 0.84 1 0 -5 20.49 0.8 -1 1 -5 20.93 0.84 -1 0 -5 20.52 0.84 0 1 -5 21.55 0.84 -1 0 -5 19.42 0.83 0 -1 -5 19.52 0.81 0 1 -5 21.09 0.82 -1 1 -5 20.48 0.83 0 -1 -5 20.11 0.81 1 -1 -5 20.46 0.82 -1 0 -5 20.11 0.82 0 1 -5 20.54 0.81 1 0 -5 20.94 0.82 0 1 -5 20.39 0.81 1 -1 -5 19.96 0.8 0 -1 -5 20.61 0.82 -1 1 -5 21.34 0.84 1 0 -5 20.15 0.83 1 0 -2 500.55 17.07 0 1 -2 526.84 17.05 1 -1 -2 529.29 17.09 0 1 -1 87.8 3.24 0 -1 -1 97.84 3.25 -1 0 -1 98.15 3.23 1 -1 -1 99.2 3.24 -1 1 -1 98.45 3.23 1 0 -1 96.47 3.25 -1 1 -1 94.51 3.26 0 1 -1 98.29 3.22 1 0 0 129.72 4.35 0 1 0 135.36 4.35 0 1 1 86.27 2.81 -1 1 1 80.35 2.78 1 -1 1 83.96 2.78 -1 0 1 79.21 2.8 1 0 1 82.68 2.82 1 0 1 82.43 2.79 0 1 1 82.31 2.78 0 -1 1 84.35 2.78 -1 1 1 86.23 2.8 -1 0 1 83.17 2.77 1 0 1 83.15 2.77 -1 0 2 520.79 16.83 0 1 2 514.64 16.85 0 1 2 497.23 16.89 0 -1 2 518.5 16.85 1 0 2 525.78 16.86 1 -1 2 506.24 16.84 0 1 2 507.47 16.84 1 0 2 518.42 16.88 0 1 2 497.23 16.87 -1 1 2 519.62 16.89 -1 1 2 492.65 16.84 -1 1 2 514.35 16.86 0 -1 2 512.1 16.87 1 0 2 513.43 16.88 1 -1 2 510.03 16.88 0 -1 2 506.08 16.89 1 0 2 525.8 16.85 -1 0 2 484.56 16.86 -1 0 2 516.75 16.89 0 1 2 509.37 16.88 1 -1 2 556.91 16.87 0 1 3 58.71 2.15 1 0 3 58.48 2.21 1 0 3 57.94 2.17 1 -1 3 62.04 2.2 0 1 3 57.17 2.18 -1 1 3 60.04 2.17 -1 0 3 56.07 2.18 -1 0 3 57.39 2.13 -1 0 3 59.57 2.18 1 0 3 57.12 2.18 1 -1 3 56.41 2.13 1 -1 3 56.29 2.16 0 -1 3 57.79 2.17 -1 1 3 56.6 2.19 -1 1 3 59.22 2.22 0 -1 3 57.12 2.2 1 0 3 57.11 2.13 0 -1 3 57.35 2.14 -1 1 3 56.63 2.14 1 0 3 55.48 2.14 0 1 3 56.94 2.17 0 1 3 56.32 2.2 0 1 3 57.27 2.15 0 1 3 55.42 2.13 -1 1 4 53.29 2.13 1 0 4 52.95 2.14 0 1 4 53.09 2.13 -1 0 4 56.6 2.12 -1 0 4 56.35 2.19 1 -1 4 51.41 2.13 0 1 4 55.06 2.12 -1 1 4 55.1 2.16 -1 0 4 55.01 2.2 0 1 4 54.96 2.17 0 -1 4 55.78 2.21 -1 1 4 57.52 2.15 0 -1 4 53.02 2.12 1 -1 4 53.23 2.17 0 1 4 52.02 2.15 1 0 4 54.8 2.21 1 0 4 53.8 2.17 1 0 4 52.09 2.09 1 -1 4 53.89 2.1 1 -1 4 52.5 2.14 1 0 4 54.58 2.18 0 -1 4 54.44 2.15 -1 0 4 57.88 2.18 -1 1 4 54.49 2.19 -1 0 4 56.28 2.16 0 -1 4 58.09 2.15 -1 1 4 54.02 2.18 1 0 4 52.96 2.13 0 1 4 52.06 2.12 1 -1 4 52.54 2.13 0 1 4 55.23 2.2 -1 1 4 51.31 2.09 -1 0 5 17.53 1.05 -1 0 5 17.02 1.09 -1 1 5 18.79 1.05 -1 0 5 19.87 1.04 -1 1 5 17.2 1.07 1 0 5 17.6 0.99 1 0 5 17.3 1.06 0 -1 5 20.94 1.09 1 0 5 17.88 1.07 1 0 5 17.12 1.06 0 -1 5 18.35 1.09 0 1 5 17.95 1.02 1 0 5 18.34 1.06 1 -1 5 18.97 1.09 1 -1 5 17.27 1.11 -1 1 5 16.6 1.07 0 1 5 19.1 1.12 1 -1 5 20.16 1.13 -1 0 5 20.29 1.11 -1 0 5 18.13 1.07 -1 1 5 18.41 1.04 -1 1 5 17.96 1.1 0 1 5 18.8 1.07 -1 0 5 19.45 1.13 0 -1 5 18.83 1.16 0 1 5 19.24 1.11 0 -1 5 17.88 1.03 1 -1 5 19.5 1.1 1 0 5 20.48 1.14 0 -1 5 18.52 1.14 0 -1 5 18.35 1.05 0 1 5 20.3 1.12 1 -1 5 18.08 1.02 1 -1 5 19.62 1.07 -1 1 5 19.64 1.07 0 1 5 18.5 1.08 2 -1 -10 5.63 0.35 -1 -1 -9 24.4 0.94 2 -1 -9 23.01 0.95 2 -1 -9 24.61 1 1 -2 -9 22.8 0.98 1 1 -9 23.3 0.98 -1 2 -9 21.87 0.94 2 -1 -9 24.3 0.99 1 1 -9 24.99 0.98 1 1 -9 24.21 0.97 -1 2 -9 23.15 0.93 1 -2 -9 23.58 0.94 -1 -1 -9 23.03 0.93 -1 -1 -9 23.28 0.95 -1 -1 -9 22.22 0.91 1 -2 -9 22.88 0.95 1 1 -8 9.15 0.62 -1 2 -8 8.06 0.54 1 1 -8 8.87 0.59 1 -2 -8 7.97 0.62 -2 1 -8 7.53 0.48 2 -1 -8 8.34 0.61 -2 1 -8 8.65 0.51 -1 2 -8 8.47 0.59 -1 -1 -8 8.39 0.56 -2 1 -8 8.03 0.53 2 -1 -8 8.08 0.65 1 -2 -8 7.64 0.55 2 -1 -8 8.08 0.52 -2 1 -8 8.02 0.54 -1 -1 -8 7.48 0.58 -2 1 -8 7.59 0.52 1 -2 -8 8.05 0.67 1 -2 -8 8.61 0.58 1 -2 -8 8.12 0.58 -2 1 -8 8.38 0.5 -1 -1 -8 8.08 0.54 -1 2 -8 8.19 0.5 -2 1 -7 27.17 1.07 -2 1 -7 25.71 1.07 2 -1 -7 28.68 1.13 -1 -1 -7 26.62 1.11 1 1 -7 23.82 1.11 1 1 -7 26.67 1.03 -1 -1 -7 26.68 1.08 -1 2 -7 24.66 1.05 -2 1 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-2 5.74 0.37 15 -25 -1 1.73 0.36 25 -10 -1 0.92 0.27 25 -10 -1 1.39 0.39 10 15 -1 1.33 0.39 -10 -15 -1 0.65 0.32 15 -25 -1 2.04 0.34 10 15 -1 1.28 0.33 15 -25 0 4.76 0.43 25 -10 0 3.48 0.41 25 -10 0 4.19 0.42 10 15 0 4.71 0.45 -10 -15 0 4.19 0.33 15 -25 0 5.04 0.46 10 15 0 4.18 0.47 15 -25 1 0.86 0.33 25 -10 1 1.83 0.35 10 15 1 1.65 0.32 10 15 1 1.86 0.41 25 -10 2 5.13 0.43 10 15 2 5.89 0.46 15 -25 2 5.19 0.41 25 -10 3 2.03 0.3 15 -25 3 1.69 0.24 10 15 3 2.19 0.27 16 -25 -3 6.11 0.36 9 16 -3 7.57 0.41 -16 25 -3 6.15 0.37 -9 -16 -3 7.11 0.38 16 -25 -2 2.64 0.35 25 -9 -2 2.95 0.41 9 16 -2 2.75 0.36 -9 -16 -2 2.57 0.33 9 16 -2 2.13 0.22 16 -25 -2 2.17 0.26 25 -9 -1 20.73 0.86 9 16 -1 21.07 0.85 -9 -16 -1 20.61 0.8 16 -25 -1 20.01 0.81 9 16 -1 19.1 0.8 16 -25 0 4.38 0.43 25 -9 0 3.59 0.39 25 -9 0 3.91 0.38 9 16 0 3.87 0.43 -9 -16 0 3.95 0.33 16 -25 0 3.89 0.42 9 16 0 4.39 0.44 16 -25 1 20.36 0.84 25 -9 1 18.08 0.84 9 16 1 21.12 0.83 9 16 1 20.93 0.89 16 -25 2 2.35 0.24 25 -9 2 2.86 0.37 16 -25 2 2.95 0.35 9 16 2 2.94 0.39 25 -9 3 7.76 0.43 16 -25 3 7.14 0.38 9 16 3 7.45 0.41 8 17 -3 8.74 0.43 17 -25 -2 1.49 0.29 25 -8 -2 1.16 0.33 8 17 -2 1.06 0.34 -8 -17 -2 1.7 0.3 17 -25 -2 1.49 0.2 25 -8 -1 14.2 0.71 8 17 -1 16.15 0.73 -8 -17 -1 15.27 0.68 17 -25 -1 16.05 0.68 8 17 -1 15.23 0.66 17 -25 0 6.66 0.46 25 -8 0 5.27 0.4 25 -8 0 6.11 0.42 8 17 0 6.39 0.46 -8 -17 0 6.41 0.39 17 -25 0 7.18 0.47 8 17 0 6.71 0.46 17 -25 1 14.75 0.68 25 -8 1 15.76 0.71 8 17 1 15.8 0.67 8 17 1 15.48 0.73 25 -8 2 1.32 0.32 17 -25 2 1.67 0.32 8 17 2 1.94 0.34 25 -8 3 5.89 0.4 8 17 3 8.52 0.39 18 -25 -2 0.91 0.25 25 -7 -2 0.88 0.3 7 18 -2 0.77 0.31 -7 -18 -2 1.11 0.26 25 -7 -1 11.31 0.58 7 18 -1 12.67 0.6 -7 -18 -1 12.78 0.56 18 -25 -1 11.89 0.55 7 18 -1 10.7 0.53 18 -25 0 1.71 0.33 25 -7 0 0.67 0.25 25 -7 0 1.39 0.28 7 18 0 1.93 0.33 -7 -18 0 1.56 0.25 18 -25 0 2.02 0.31 7 18 0 1.14 0.31 18 -25 1 11.49 0.53 25 -7 1 10.05 0.55 7 18 1 11.38 0.52 7 18 1 11.74 0.59 25 -7 2 0.53 0.29 18 -25 2 0.42 0.28 7 18 2 0.78 0.29 6 19 -2 5.57 0.34 -6 -19 -2 6.16 0.33 25 -6 -1 0.95 0.27 6 19 -1 1.03 0.31 -6 -19 -1 1.35 0.27 19 -25 -1 1.22 0.22 19 -25 0 11.16 0.51 6 19 0 11.91 0.51 -6 -19 0 9.54 0.44 19 -25 0 11.86 0.51 6 19 0 9.74 0.49 19 -25 1 1.3 0.26 25 -6 1 0.51 0.24 6 19 1 1.42 0.24 19 -25 1 1.63 0.29 6 19 1 1.51 0.3 25 -6 2 2.06 0.27 19 -25 2 4.58 0.31 5 20 -1 3.91 0.32 -5 -20 -1 3.56 0.27 5 20 0 4.55 0.33 20 -25 0 4.2 0.29 5 20 0 4 0.3 20 -25 1 2.81 0.24 20 -25 1 2.94 0.28 5 20 1 3.34 0.29 21 -25 0 0.47 0.19 18 8 -1 2.78 0.23 8 -26 -1 2.07 0.24 26 -18 0 -0.05 0.21 18 8 0 0.2 0.17 8 -26 0 -0.27 0.22 18 8 0 0.11 0.22 26 -18 1 3.66 0.28 18 8 1 2.62 0.28 9 -26 -2 4.18 0.27 17 9 -2 4.31 0.31 17 9 -2 4.25 0.27 9 -26 -1 0.29 0.2 17 9 -1 0.27 0.24 17 9 -1 0.33 0.21 9 -26 -1 0.33 0.23 17 9 -1 0.32 0.23 26 -17 0 5.42 0.35 9 -26 0 5.32 0.38 17 9 0 6.15 0.41 26 -17 1 1.02 0.24 9 -26 1 0.52 0.24 17 9 1 0.2 0.25 26 -17 1 0.23 0.2 26 -17 2 3.94 0.28 10 -26 -2 0.28 0.22 16 10 -2 0.17 0.22 16 10 -2 0.32 0.18 -10 26 -2 0.15 0.2 10 -26 -1 4.42 0.35 16 10 -1 5.31 0.35 -10 26 -1 4.46 0.3 10 -26 -1 5.04 0.35 16 10 -1 5.08 0.34 10 -26 0 0.83 0.22 26 -16 0 0.79 0.24 16 10 0 0.64 0.24 16 10 0 0.65 0.31 26 -16 1 5.62 0.34 10 -26 1 5.14 0.34 26 -16 2 0.53 0.2 16 10 2 0.47 0.21 26 -16 2 0.33 0.19 26 -15 -2 4.35 0.35 15 11 -2 4.04 0.34 -11 26 -2 3.75 0.28 15 11 -2 4.73 0.3 11 -26 -1 10.22 0.51 26 -15 -1 9.8 0.5 15 11 -1 10.11 0.51 -11 26 -1 8.79 0.46 11 -26 -1 10.54 0.5 15 11 -1 8.66 0.47 11 -26 0 2.43 0.29 26 -15 0 3.15 0.31 15 11 0 3.22 0.3 15 11 0 3.21 0.36 -11 26 0 2.48 0.27 26 -15 1 10.62 0.45 11 -26 1 10.86 0.47 26 -15 2 4.38 0.33 15 11 2 4.49 0.32 26 -14 -2 21.95 0.88 -12 26 -2 22.69 0.85 14 12 -2 22.1 0.84 12 -26 -1 3.65 0.34 26 -14 -1 3.31 0.34 14 12 -1 3.73 0.36 12 -26 -1 4.25 0.33 14 12 -1 3.01 0.32 12 -26 0 29.85 1.09 26 -14 0 30.57 1.1 14 12 0 30.55 1.1 14 12 0 29.94 1.11 26 -14 1 3.72 0.35 12 -26 1 3.78 0.34 12 -26 2 16.69 0.7 14 12 2 19.05 0.73 26 -13 -2 10.88 0.56 -13 26 -2 10.62 0.52 -13 -13 -2 10.89 0.48 13 13 -2 12.25 0.49 13 -26 -1 17.35 0.71 26 -13 -1 16.59 0.73 13 13 -1 17.94 0.73 13 -26 -1 16.99 0.7 13 13 -1 14.97 0.68 13 -26 0 24.17 0.91 26 -13 0 23.14 0.9 26 -13 0 20.58 0.88 13 13 0 23.92 0.91 13 -26 0 24.42 0.93 13 13 0 23.61 0.93 26 -13 1 15.75 0.7 13 -26 1 17.42 0.72 13 -26 2 11.2 0.5 13 13 2 11.15 0.51 14 -26 -2 2.92 0.28 26 -12 -2 2.89 0.31 -12 -14 -2 3.11 0.26 12 14 -2 2.93 0.24 14 -26 -1 3.31 0.32 26 -12 -1 3.31 0.34 12 14 -1 3.49 0.38 -12 -14 -1 3.1 0.25 14 -26 -1 3.92 0.32 12 14 -1 3.78 0.3 14 -26 0 0.68 0.27 26 -12 0 0.85 0.26 26 -12 0 0.77 0.24 12 14 0 1.07 0.28 14 -26 0 1.1 0.31 12 14 0 0.73 0.3 14 -26 1 2.24 0.24 26 -12 1 3.61 0.34 14 -26 1 3.83 0.34 12 14 1 2.82 0.36 14 -26 2 3.91 0.29 12 14 2 4.11 0.32 15 -26 -2 0.59 0.24 26 -11 -2 0.85 0.25 -11 -15 -2 0.86 0.19 15 -26 -1 11.57 0.54 26 -11 -1 11.03 0.55 11 15 -1 12.74 0.56 -11 -15 -1 10.78 0.49 15 -26 -1 12.32 0.53 11 15 -1 11.07 0.51 15 -26 0 10.12 0.51 26 -11 0 8.75 0.47 11 15 0 10.54 0.51 15 -26 0 10.98 0.51 11 15 0 10.32 0.51 15 -26 1 10.69 0.49 26 -11 1 10.79 0.54 15 -26 1 12.43 0.55 11 15 1 11.27 0.55 26 -11 2 0.57 0.24 15 -26 2 1.03 0.24 11 15 2 0.63 0.23 16 -26 -2 3.56 0.29 26 -10 -2 3.89 0.3 -10 -16 -2 4.06 0.28 16 -26 -1 2.14 0.3 26 -10 -1 2.05 0.27 10 16 -1 2.27 0.32 -10 -16 -1 1.83 0.22 16 -26 -1 1.64 0.25 16 -26 0 1.18 0.27 26 -10 0 1.27 0.23 10 16 0 1.41 0.28 16 -26 0 0.95 0.26 10 16 0 1.14 0.28 26 -10 1 2.47 0.29 10 16 1 2.89 0.34 16 -26 2 3.92 0.26 10 16 2 3.22 0.29 9 17 -2 6.37 0.35 17 -26 -1 1.04 0.24 26 -9 -1 1.04 0.24 9 17 -1 0.73 0.25 17 -26 -1 0.7 0.19 17 -26 0 3.03 0.29 9 17 0 4.07 0.31 17 -26 0 4.01 0.31 9 17 0 3.41 0.3 26 -9 1 0.87 0.23 9 17 1 1 0.25 26 -9 2 3.88 0.31 9 17 2 6.3 0.33 8 18 -1 1.1 0.21 18 -26 0 1.29 0.23 8 18 0 1.84 0.24 18 -26 0 2.12 0.24 8 18 0 1.95 0.23 8 18 1 1.62 0.25 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 -0.079 703.3 215.9 ? 2 0.333 0.667 0.753 25.5 2.4 ? 3 0.333 0.667 0.250 7.3 0.0 ? 4 0.667 0.333 0.253 25.5 2.4 ? 5 0.667 0.333 0.750 7.3 0.0 ?