#------------------------------------------------------------------------------ #$Date: 2019-11-30 03:28:04 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244817 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125636.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_7125636 loop_ _publ_author_name 'Ji, Jiecheng' 'Li, Yizhou' 'Xiao, Chao' 'Cheng, Guo' 'Luo, Kui' 'Gong, Qi Yong' 'Zhou, Dayang' 'Chruma, Jason Joseph' 'wu, wanhua' 'Yang, Cheng' _publ_section_title ; Supramolecular Enantiomeric and Structural Differentiation of Amino Acid Derivatives with Achiral Pillar[5]arene Homologs ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08541F _journal_year 2019 _chemical_formula_moiety 'C85.67 H117.04 O10, C6 H8 N2' _chemical_formula_sum 'C91 H131.01 N2 O10' _chemical_formula_weight 1412.98 _chemical_name_systematic H5-1 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-05-10 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335) ; _audit_update_record ; 2018-11-21 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 71.058(4) _cell_angle_beta 84.427(3) _cell_angle_gamma 84.478(2) _cell_formula_units_Z 2 _cell_length_a 12.1416(3) _cell_length_b 18.0125(6) _cell_length_c 21.0862(9) _cell_measurement_reflns_used 10822 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 73.6540 _cell_measurement_theta_min 3.6160 _cell_volume 4331.0(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.957 _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 1.00 72.00 1.00 1.07 -- 39.96 -99.00 150.00 71 2 \w 30.00 81.00 1.00 1.07 -- 39.96-125.00 60.00 51 3 \w 45.00 81.00 1.00 1.07 -- 39.96-125.00 -60.00 36 4 \w 29.00 130.00 1.00 4.27 -- 108.10 -77.00 -90.00 101 5 \w 73.00 121.00 1.00 4.27 -- 108.10-125.00 -60.00 48 6 \w 78.00 133.00 1.00 4.27 -- 108.10 -61.00 30.00 55 7 \w 68.00 115.00 1.00 4.27 -- 108.10-125.00 90.00 47 8 \w 60.00 133.00 1.00 4.27 -- 108.10 -61.00 120.00 73 9 \w 89.00 150.00 1.00 4.27 -- 108.10 45.00 120.00 61 10 \w 98.00 126.00 1.00 4.27 -- 108.10 125.00 60.00 28 11 \w 153.00 178.00 1.00 4.27 -- 108.10 125.00 -30.00 25 12 \w 47.00 178.00 1.00 4.27 -- 108.10 15.00-120.00 131 13 \w 46.00 139.00 1.00 4.27 -- 108.10 -30.00-120.00 93 14 \w 37.00 63.00 1.00 4.27 -- 108.10-125.00 -60.00 26 15 \w 34.00 97.00 1.00 4.27 -- 108.10 -45.00 0.00 63 16 \w 45.00 109.00 1.00 4.27 -- 108.10 -94.00 120.00 64 17 \w -46.00 -4.00 1.00 1.07 -- -39.96 125.00 0.00 42 18 \w -86.00 42.00 1.00 1.07 -- -39.96 19.00 0.00 128 19 \w -113.00 -14.00 1.00 1.07 -- -39.96 -37.00-180.00 99 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0233921000 _diffrn_orient_matrix_UB_12 0.0390811000 _diffrn_orient_matrix_UB_13 0.0554264000 _diffrn_orient_matrix_UB_21 0.0063112000 _diffrn_orient_matrix_UB_22 -0.0816246000 _diffrn_orient_matrix_UB_23 0.0540313000 _diffrn_orient_matrix_UB_31 0.1254693000 _diffrn_orient_matrix_UB_32 0.0050468000 _diffrn_orient_matrix_UB_33 0.0020980000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_unetI/netI 0.0527 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 29531 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.468 _diffrn_reflns_theta_min 3.666 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.538 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.76015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.084 _exptl_crystal_description block _exptl_crystal_F_000 1542 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 3.028 _refine_diff_density_min -1.085 _refine_diff_density_rms 0.120 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.668 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 957 _refine_ls_number_reflns 16963 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.678 _refine_ls_R_factor_all 0.1589 _refine_ls_R_factor_gt 0.1334 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3915 _refine_ls_wR_factor_ref 0.4254 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12567 _reflns_number_total 16963 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL exp_495_a.res in P-1 exp_495.res created by SHELXL-2016/6 at 15:59:26 on 10-May-2017 REM Old TITL exp_495 in P-1 REM SHELXT solution in P-1 REM R1 0.250, Rweak 0.021, Alpha 0.067, Orientation as input REM Formula found by SHELXT: C84 N4 O11 CELL 1.54184 12.1416 18.0125 21.0862 71.058 84.427 84.478 ZERR 2 0.0003 0.0006 0.0009 0.004 0.003 0.002 LATT 1 SFAC C H N O UNIT 182 262.02 4 20 DELU C026 C02H C02Q C4 C6 DELU C3A C3AA C4AA C5AA SIMU 0.002 0.004 2 C026 C02H C02Q C4 C6 SIMU 0.001 0.002 2 C01Y C02F SIMU 0.001 0.002 2 C3A C3AA C4AA C5AA L.S. 30 PLAN 20 SIZE 0.18 0.15 0.12 BOND $H list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.200000 FVAR 0.23560 0.34796 O001 4 0.438846 0.503254 0.604394 11.00000 0.02296 0.04323 = 0.03159 -0.01996 0.00418 -0.00445 O002 4 1.062994 0.410686 0.686933 11.00000 0.02826 0.03512 = 0.03915 -0.01587 -0.00756 -0.00165 O003 4 0.331587 0.457127 0.852859 11.00000 0.03373 0.03782 = 0.02758 -0.01734 0.00125 0.00178 O004 4 0.626578 0.575252 0.922697 11.00000 0.03402 0.03506 = 0.03000 -0.01205 -0.00092 -0.00874 O005 4 0.806320 0.631436 0.502159 11.00000 0.03927 0.03626 = 0.03512 -0.01851 -0.01036 0.00487 O006 4 0.805293 0.313457 0.559496 11.00000 0.03123 0.03674 = 0.03798 -0.01667 0.00966 -0.00401 O007 4 0.893237 0.665730 0.723849 11.00000 0.04503 0.03377 = 0.02926 -0.01243 0.00700 -0.00466 O008 4 0.535293 0.218231 0.762198 11.00000 0.05855 0.03654 = 0.04664 -0.02519 0.01522 -0.00701 O009 4 0.641952 0.250611 0.989825 11.00000 0.04229 0.03722 = 0.04965 -0.01823 -0.01040 0.00366 O00A 4 0.994609 0.390962 0.927726 11.00000 0.03704 0.06874 = 0.03813 0.00567 0.00565 -0.00317 C00B 1 0.713606 0.439292 0.539650 11.00000 0.02125 0.04190 = 0.02490 -0.01736 -0.00044 -0.00727 C00C 1 0.711767 0.359313 0.570737 11.00000 0.02284 0.03739 = 0.02829 -0.01850 0.00163 -0.00576 C00D 1 0.529423 0.457355 0.590797 11.00000 0.01998 0.04337 = 0.02646 -0.01988 -0.00078 -0.00513 C00E 1 0.881920 0.501190 0.546911 11.00000 0.01774 0.03513 = 0.02718 -0.01535 0.00343 -0.00596 C00F 1 0.871574 0.578036 0.548660 11.00000 0.02139 0.03413 = 0.02701 -0.01314 -0.00013 -0.00039 C00G 1 0.432455 0.340728 0.739127 11.00000 0.02204 0.03992 = 0.03242 -0.01876 0.00714 -0.01355 C00H 1 0.640358 0.331003 0.974634 11.00000 0.03426 0.03564 = 0.02422 -0.01312 -0.00030 0.00072 C00I 1 0.535623 0.455325 0.936037 11.00000 0.02540 0.03562 = 0.02382 -0.01356 0.00356 -0.00543 AFIX 43 H00I 2 0.469468 0.484013 0.922222 11.00000 -1.20000 AFIX 0 C00J 1 0.382048 0.402209 0.760808 11.00000 0.02303 0.03973 = 0.02897 -0.01722 0.00329 -0.00864 AFIX 43 H00J 2 0.347250 0.445410 0.730163 11.00000 -1.20000 AFIX 0 C00K 1 0.991396 0.541457 0.641210 11.00000 0.01743 0.03535 = 0.02817 -0.01513 0.00280 -0.00322 C00L 1 0.382886 0.400070 0.827452 11.00000 0.02208 0.03172 = 0.02992 -0.01649 0.00289 -0.00622 C00M 1 0.999523 0.464369 0.639791 11.00000 0.01484 0.03570 = 0.03104 -0.01411 -0.00087 -0.00421 C00N 1 0.526540 0.376091 0.622023 11.00000 0.02506 0.04486 = 0.02970 -0.02261 0.00095 -0.01145 C00O 1 0.927203 0.597986 0.594923 11.00000 0.02537 0.03359 = 0.02954 -0.01619 0.00194 -0.00392 AFIX 43 H00O 2 0.921473 0.649829 0.594967 11.00000 -1.20000 AFIX 0 C00P 1 0.621984 0.488342 0.549218 11.00000 0.02443 0.03606 = 0.02739 -0.01633 0.00127 -0.00759 AFIX 43 H00P 2 0.622409 0.542306 0.527702 11.00000 -1.20000 AFIX 0 C00Q 1 0.443870 0.586998 0.576627 11.00000 0.02596 0.04300 = 0.02795 -0.01757 -0.00099 -0.00337 AFIX 23 H00A 2 0.451490 0.602522 0.527939 11.00000 -1.20000 H00B 2 0.507481 0.603352 0.591910 11.00000 -1.20000 AFIX 0 C00R 1 0.996515 0.544435 0.761102 11.00000 0.02336 0.04082 = 0.02803 -0.01620 0.00149 -0.01532 C00S 1 0.727342 0.452268 0.961392 11.00000 0.02655 0.04732 = 0.02058 -0.01229 0.00211 -0.00828 C00T 1 0.817426 0.476647 0.499862 11.00000 0.02139 0.03748 = 0.02794 -0.01676 0.00166 -0.00380 AFIX 23 H00C 2 0.862520 0.439114 0.482521 11.00000 -1.20000 H00D 2 0.796742 0.522113 0.462219 11.00000 -1.20000 AFIX 0 C00U 1 0.627629 0.494837 0.939326 11.00000 0.02942 0.03709 = 0.02392 -0.01333 0.00253 -0.00803 C00V 1 1.054469 0.563224 0.690816 11.00000 0.02388 0.04028 = 0.02792 -0.01320 0.00038 -0.01184 AFIX 23 H00E 2 1.065202 0.619109 0.673570 11.00000 -1.20000 H00F 2 1.127172 0.535300 0.693894 11.00000 -1.20000 AFIX 0 C00W 1 0.435296 0.335721 0.874267 11.00000 0.02573 0.03393 = 0.02824 -0.01511 0.00343 -0.01110 C00X 1 0.947013 0.444963 0.592465 11.00000 0.01767 0.03303 = 0.03349 -0.01736 0.00188 -0.00351 AFIX 43 H00X 2 0.955383 0.393617 0.591118 11.00000 -1.20000 AFIX 0 C00Y 1 0.732557 0.370623 0.979013 11.00000 0.02807 0.04786 = 0.02722 -0.01322 -0.00113 -0.00088 AFIX 43 H00Y 2 0.798022 0.341686 0.993942 11.00000 -1.20000 AFIX 0 C00Z 1 0.617698 0.327395 0.611622 11.00000 0.02710 0.03766 = 0.03003 -0.01868 0.00362 -0.00991 AFIX 43 H00Z 2 0.616666 0.273232 0.631816 11.00000 -1.20000 AFIX 0 C010 1 0.298601 0.531002 0.806384 11.00000 0.02438 0.03611 = 0.03013 -0.01311 -0.00196 -0.00424 AFIX 23 H01A 2 0.250513 0.523689 0.775054 11.00000 -1.20000 H01B 2 0.363184 0.556590 0.781059 11.00000 -1.20000 AFIX 0 C011 1 0.485941 0.274417 0.852821 11.00000 0.03078 0.03005 = 0.03379 -0.01442 0.00408 -0.00594 AFIX 43 H011 2 0.520321 0.231118 0.883590 11.00000 -1.20000 AFIX 0 C012 1 0.541750 0.374038 0.953086 11.00000 0.02707 0.03698 = 0.02431 -0.01578 0.00320 -0.00663 C013 1 0.441166 0.333650 0.946221 11.00000 0.03020 0.03398 = 0.02556 -0.01292 -0.00022 -0.00712 AFIX 23 H01C 2 0.445690 0.279437 0.975367 11.00000 -1.20000 H01D 2 0.374218 0.359864 0.960224 11.00000 -1.20000 AFIX 0 C014 1 0.338644 0.625381 0.599323 11.00000 0.03218 0.04319 = 0.03039 -0.01780 0.00151 -0.00430 AFIX 23 H01E 2 0.330789 0.608281 0.648052 11.00000 -1.20000 H01F 2 0.275658 0.608844 0.583589 11.00000 -1.20000 AFIX 0 C015 1 0.917170 0.598542 0.776327 11.00000 0.03272 0.03823 = 0.02571 -0.01269 0.00183 -0.01368 C016 1 0.866668 0.583149 0.840980 11.00000 0.02813 0.04275 = 0.03101 -0.01738 0.00323 -0.01131 AFIX 43 H016 2 0.814656 0.620096 0.850612 11.00000 -1.20000 AFIX 0 C017 1 0.237609 0.580966 0.845803 11.00000 0.02943 0.04089 = 0.02930 -0.01655 -0.00353 0.00141 AFIX 23 H01G 2 0.286313 0.587288 0.877263 11.00000 -1.20000 H01H 2 0.174064 0.554278 0.871488 11.00000 -1.20000 AFIX 0 C018 1 0.533471 0.619681 0.888961 11.00000 0.03328 0.03599 = 0.03006 -0.01457 -0.00124 -0.00964 AFIX 23 H01I 2 0.466583 0.608986 0.918614 11.00000 -1.20000 H01J 2 0.524066 0.604922 0.849579 11.00000 -1.20000 AFIX 0 C019 1 0.485997 0.276817 0.786385 11.00000 0.03665 0.03613 = 0.03699 -0.02231 0.01096 -0.01212 C01A 1 0.892981 0.512964 0.891653 11.00000 0.03110 0.05107 = 0.02699 -0.01508 0.00236 -0.01600 C01B 1 0.764146 0.702097 0.514779 11.00000 0.03370 0.03596 = 0.03836 -0.01657 -0.00559 -0.00058 AFIX 23 H01K 2 0.823795 0.736185 0.509711 11.00000 -1.20000 H01L 2 0.730551 0.690271 0.560297 11.00000 -1.20000 AFIX 0 C01C 1 0.553032 0.705937 0.868367 11.00000 0.04358 0.03633 = 0.03253 -0.01750 0.00324 -0.01023 AFIX 23 H01M 2 0.624647 0.714899 0.843480 11.00000 -1.20000 H01N 2 0.554599 0.721319 0.908278 11.00000 -1.20000 AFIX 0 C01D 1 1.081032 0.332935 0.684438 11.00000 0.03062 0.03663 = 0.03864 -0.01572 -0.00144 0.00069 AFIX 23 H01O 2 1.123560 0.332678 0.643108 11.00000 -1.20000 H01P 2 1.010633 0.310998 0.685740 11.00000 -1.20000 AFIX 0 C01E 1 0.426862 0.342205 0.667440 11.00000 0.02952 0.04590 = 0.03387 -0.02607 0.00670 -0.01458 AFIX 23 H01Q 2 0.360343 0.373188 0.649628 11.00000 -1.20000 H01R 2 0.421127 0.288982 0.667135 11.00000 -1.20000 AFIX 0 C01F 1 0.972336 0.459396 0.876524 11.00000 0.02230 0.04873 = 0.03245 -0.00830 0.00057 -0.01024 C01G 1 1.024024 0.475518 0.811429 11.00000 0.02959 0.04298 = 0.03062 -0.01361 0.00018 -0.01016 AFIX 43 H01S 2 1.077567 0.439307 0.802012 11.00000 -1.20000 AFIX 0 C01H 1 1.144008 0.284451 0.744473 11.00000 0.02681 0.04195 = 0.04677 -0.01166 -0.00619 -0.00686 AFIX 23 H01T 2 1.208692 0.311308 0.746080 11.00000 -1.20000 H01U 2 1.097087 0.280412 0.785236 11.00000 -1.20000 AFIX 0 C01I 1 0.820346 0.235673 0.603812 11.00000 0.03338 0.03462 = 0.04396 -0.01811 0.00641 -0.00506 AFIX 23 H01V 2 0.766795 0.202961 0.596792 11.00000 -1.20000 H01W 2 0.809893 0.235414 0.650075 11.00000 -1.20000 AFIX 0 C01J 1 0.936784 0.204388 0.589548 11.00000 0.03443 0.04380 = 0.04669 -0.02447 0.00704 -0.00549 AFIX 23 H01X 2 0.989354 0.238827 0.594920 11.00000 -1.20000 H01Y 2 0.945823 0.204308 0.543356 11.00000 -1.20000 AFIX 0 C01K 1 0.198459 0.661592 0.800120 11.00000 0.02906 0.03903 = 0.04008 -0.01576 -0.00777 -0.00190 AFIX 23 H01Z 2 0.156770 0.654881 0.765607 11.00000 -1.20000 H 2 0.262762 0.690030 0.777970 11.00000 -1.20000 AFIX 0 C01L 1 0.830822 0.494235 0.960608 11.00000 0.02866 0.05937 = 0.02605 -0.01313 0.00115 -0.01413 AFIX 23 H01 2 0.809898 0.542545 0.971035 11.00000 -1.20000 HA 2 0.878531 0.461004 0.994515 11.00000 -1.20000 AFIX 0 C01M 1 0.678923 0.742213 0.465132 11.00000 0.03705 0.04029 = 0.04023 -0.01209 -0.00690 0.00273 AFIX 23 H0AA 2 0.619820 0.707483 0.470937 11.00000 -1.20000 HB 2 0.713095 0.751838 0.419917 11.00000 -1.20000 AFIX 0 C01N 1 0.338582 0.714421 0.572819 11.00000 0.04036 0.04320 = 0.04008 -0.01819 0.00682 -0.00587 AFIX 23 H1AA 2 0.400204 0.730735 0.589975 11.00000 -1.20000 HC 2 0.349894 0.731029 0.524198 11.00000 -1.20000 AFIX 0 C01O 1 0.810336 0.721387 0.736874 11.00000 0.04482 0.03794 = 0.03606 -0.01751 0.00110 -0.00378 AFIX 23 H2AA 2 0.835094 0.744045 0.768501 11.00000 -1.20000 HD 2 0.742442 0.695938 0.756061 11.00000 -1.20000 AFIX 0 C01P 1 0.790052 0.784854 0.670924 11.00000 0.05608 0.03773 = 0.03625 -0.01546 0.00030 -0.00164 AFIX 23 H3AA 2 0.732367 0.822553 0.678990 11.00000 -1.20000 HE 2 0.762591 0.761100 0.640855 11.00000 -1.20000 AFIX 0 N01Q 3 0.578298 0.632207 0.712441 11.00000 0.07253 0.10596 = 0.05762 -0.03600 -0.00445 -0.01622 C01R 1 0.463596 0.756356 0.825264 11.00000 0.03796 0.03686 = 0.05420 -0.02111 -0.00093 -0.00447 AFIX 23 H4AA 2 0.393232 0.751123 0.851834 11.00000 -1.20000 HF 2 0.456874 0.737048 0.787986 11.00000 -1.20000 AFIX 0 C01S 1 1.180677 0.203118 0.742417 11.00000 0.03323 0.03978 = 0.05368 -0.01044 0.00232 0.00242 AFIX 23 H5AA 2 1.227444 0.207604 0.701526 11.00000 -1.20000 HG 2 1.115712 0.176862 0.740238 11.00000 -1.20000 AFIX 0 C01T 1 0.961838 0.121053 0.636545 11.00000 0.04605 0.04178 = 0.05204 -0.02169 0.00479 -0.00254 AFIX 23 H6AA 2 0.947869 0.120821 0.682688 11.00000 -1.20000 HH 2 0.911637 0.086349 0.629193 11.00000 -1.20000 AFIX 0 C01U 1 0.629670 0.819670 0.473103 11.00000 0.04071 0.04211 = 0.05889 -0.01165 -0.00153 0.00447 AFIX 23 H7AA 2 0.594628 0.809933 0.518127 11.00000 -1.20000 HI 2 0.688908 0.854119 0.467922 11.00000 -1.20000 AFIX 0 C01V 1 0.126068 0.710812 0.837085 11.00000 0.04310 0.04953 = 0.05604 -0.02872 -0.01345 0.00913 AFIX 23 H8AA 2 0.061512 0.682605 0.859105 11.00000 -1.20000 HJ 2 0.167590 0.717623 0.871625 11.00000 -1.20000 AFIX 0 C01W 1 0.232061 0.755172 0.592315 11.00000 0.05701 0.03993 = 0.04900 -0.01322 0.00678 0.00572 AFIX 23 H9AA 2 0.219751 0.737778 0.640899 11.00000 -1.20000 HK 2 0.170537 0.740009 0.574201 11.00000 -1.20000 AFIX 0 C01X 1 0.624626 0.575309 0.711806 11.00000 0.05307 0.09557 = 0.04024 -0.02793 -0.00156 -0.02510 C01Y 1 0.890913 0.828695 0.636062 11.00000 0.09723 0.05624 = 0.05485 -0.00535 -0.00501 -0.03445 AFIX 23 H0BA 2 0.916167 0.854776 0.665110 11.00000 -1.20000 HL 2 0.949919 0.790811 0.629926 11.00000 -1.20000 AFIX 0 C01Z 1 1.080976 0.089042 0.626604 11.00000 0.04767 0.04838 = 0.06543 -0.02961 -0.00182 0.00954 AFIX 23 H1BA 2 1.131371 0.123196 0.634588 11.00000 -1.20000 HM 2 1.095406 0.089630 0.580390 11.00000 -1.20000 AFIX 0 C020 1 0.739965 0.204411 1.014536 11.00000 0.06215 0.05362 = 0.05446 -0.02652 -0.02126 0.02074 AFIX 23 H02A 2 0.762634 0.217346 1.052338 11.00000 -1.20000 H02B 2 0.800016 0.213782 0.979621 11.00000 -1.20000 AFIX 0 C021 1 0.486782 0.842881 0.797707 11.00000 0.05990 0.03365 = 0.08823 -0.02022 -0.01219 -0.00058 AFIX 23 H02C 2 0.557578 0.848169 0.771594 11.00000 -1.20000 H02D 2 0.492305 0.862519 0.834935 11.00000 -1.20000 AFIX 0 C022 1 0.769146 0.368891 0.764930 11.00000 0.05671 0.10293 = 0.04986 -0.04173 0.01865 -0.03535 AFIX 23 H3BA 2 0.834979 0.381969 0.734682 11.00000 -1.20000 HN 2 0.719674 0.345911 0.744149 11.00000 -1.20000 AFIX 0 C023 1 0.712726 0.442912 0.774395 11.00000 0.05339 0.09317 = 0.04179 -0.03690 0.00777 -0.02960 AFIX 23 H4BA 2 0.645351 0.430507 0.803319 11.00000 -1.20000 HO 2 0.761143 0.465599 0.796061 11.00000 -1.20000 AFIX 0 C024 1 1.243205 0.152449 0.801369 11.00000 0.05718 0.04207 = 0.10406 -0.00048 -0.03546 -0.00402 AFIX 23 H02E 2 1.302391 0.181797 0.807034 11.00000 -1.20000 H02F 2 1.193171 0.142582 0.841530 11.00000 -1.20000 AFIX 0 C025 1 0.588982 0.152508 0.809330 11.00000 0.08705 0.03339 = 0.06111 -0.01975 0.03426 -0.00108 AFIX 23 H02G 2 0.534782 0.123258 0.842651 11.00000 -1.20000 H02H 2 0.641538 0.170177 0.832250 11.00000 -1.20000 AFIX 0 C026 1 1.091523 0.346052 0.923898 11.00000 0.08316 0.07472 = 0.08733 0.00472 0.02931 0.01634 AFIX 43 H026 2 1.138348 0.351464 0.885285 11.00000 -1.20000 AFIX 0 C027 1 0.544822 0.860750 0.422444 11.00000 0.06461 0.05853 = 0.08413 -0.00233 -0.01361 0.01910 AFIX 23 H02I 2 0.483704 0.827465 0.429043 11.00000 -1.20000 H02J 2 0.578791 0.868348 0.377412 11.00000 -1.20000 AFIX 0 C028 1 0.088120 0.790768 0.790994 11.00000 0.06575 0.05047 = 0.09882 -0.02605 -0.01816 0.02396 AFIX 137 H02K 2 0.065971 0.785595 0.750229 11.00000 -1.50000 H02L 2 0.147883 0.824969 0.780625 11.00000 -1.50000 H02M 2 0.026387 0.812558 0.812834 11.00000 -1.50000 AFIX 0 N029 3 0.892549 0.179028 0.813800 11.00000 0.08618 0.11459 = 0.12600 -0.04619 0.03513 -0.02187 C02A 1 0.685009 0.500991 0.708486 11.00000 0.07674 0.11184 = 0.03734 -0.02964 0.00093 -0.01989 AFIX 23 H5BA 2 0.753403 0.513736 0.680675 11.00000 -1.20000 HP 2 0.640406 0.476258 0.686323 11.00000 -1.20000 AFIX 0 C02B 1 0.854200 0.237381 0.821284 11.00000 0.05368 0.10353 = 0.08605 -0.04440 0.02376 -0.02047 C02C 1 0.234300 0.844338 0.566799 11.00000 0.08088 0.04913 = 0.09315 -0.02139 0.01418 0.00586 AFIX 137 H02N 2 0.251029 0.861618 0.519030 11.00000 -1.50000 H02O 2 0.290107 0.860033 0.588193 11.00000 -1.50000 H02P 2 0.163177 0.867630 0.577071 11.00000 -1.50000 AFIX 0 C02D 1 0.801844 0.309014 0.830344 11.00000 0.07024 0.10803 = 0.06750 -0.04924 0.00605 -0.01942 AFIX 23 H6BA 2 0.852446 0.331628 0.850715 11.00000 -1.20000 HQ 2 0.736225 0.296652 0.860906 11.00000 -1.20000 AFIX 0 C02E 1 1.103952 0.004976 0.673697 11.00000 0.06692 0.05442 = 0.10174 -0.02766 -0.00698 0.01450 AFIX 137 H02Q 2 1.180117 -0.012130 0.666472 11.00000 -1.50000 H02R 2 1.056654 -0.029551 0.664567 11.00000 -1.50000 H02S 2 1.089466 0.004000 0.719525 11.00000 -1.50000 AFIX 0 C02F 1 0.871253 0.888432 0.569490 11.00000 0.09910 0.05897 = 0.05654 -0.00325 -0.00573 -0.03495 PART 1 AFIX 43 H02T 2 0.809418 0.885225 0.547951 21.00000 -1.20000 AFIX 43 PART 0 PART 2 H02U 2 0.913789 0.883867 0.531638 -21.00000 -1.20000 AFIX 0 PART 0 C02G 1 0.396896 0.892861 0.753531 11.00000 0.09228 0.04219 = 0.13288 -0.01517 -0.02926 0.01734 AFIX 137 H02V 2 0.393854 0.875575 0.715236 11.00000 -1.50000 H02W 2 0.413906 0.947062 0.738653 11.00000 -1.50000 H02X 2 0.326435 0.887357 0.778940 11.00000 -1.50000 AFIX 0 C02H 1 1.110612 0.285909 0.992707 11.00000 0.08994 0.08165 = 0.09570 0.00505 0.02466 0.01260 AFIX 23 H02Y 2 1.140182 0.311251 1.020932 11.00000 -1.20000 HR 2 1.040516 0.265521 1.014117 11.00000 -1.20000 AFIX 0 C02J 1 1.291649 0.076561 0.796388 11.00000 0.07415 0.05845 = 0.14129 0.01222 0.00168 0.02309 AFIX 137 H02Z 2 1.339239 0.085152 0.755923 11.00000 -1.50000 HS 2 1.233412 0.044545 0.795444 11.00000 -1.50000 HT 2 1.333997 0.050325 0.834538 11.00000 -1.50000 AFIX 0 C02K 1 0.710910 0.118760 1.036337 11.00000 0.16001 0.04586 = 0.17876 -0.06055 -0.12528 0.04355 C02M 1 0.499784 0.940648 0.428798 11.00000 0.09796 0.06924 = 0.14901 0.00719 -0.01377 0.04034 AFIX 137 H02 2 0.436653 0.959724 0.402486 11.00000 -1.50000 HU 2 0.556378 0.977397 0.412822 11.00000 -1.50000 HV 2 0.478104 0.934884 0.475069 11.00000 -1.50000 AFIX 0 C02Q 1 1.189910 0.219537 0.985968 11.00000 0.09939 0.09043 = 0.10582 0.00369 0.01841 0.00869 AFIX 23 H2BA 2 1.152972 0.187324 0.966719 11.00000 -1.20000 HW 2 1.252067 0.240996 0.955053 11.00000 -1.20000 AFIX 0 C1 1 0.903742 0.076936 1.093647 11.00000 0.12733 0.11996 = 0.11439 -0.05121 -0.03102 0.01510 AFIX 43 H1 2 0.887051 0.119389 1.109683 11.00000 -1.20000 AFIX 0 C2 1 0.847081 0.074244 1.037732 11.00000 0.17333 0.08153 = 0.19668 -0.05114 -0.09682 0.01349 AFIX 23 H2A 2 0.844083 0.019806 1.040027 11.00000 -1.20000 H2B 2 0.888889 0.100815 0.996238 11.00000 -1.20000 AFIX 0 C0AA 1 0.983963 0.017411 1.125204 11.00000 0.12942 0.13294 = 0.14814 -0.00281 -0.06000 -0.00319 AFIX 137 H0AB 2 0.964873 -0.032394 1.123554 11.00000 -1.50000 H0AC 2 0.985881 0.015122 1.171211 11.00000 -1.50000 H0AD 2 1.055555 0.029127 1.102253 11.00000 -1.50000 AFIX 0 C4 1 1.232608 0.169061 1.050694 11.00000 0.10674 0.09699 = 0.11445 0.00317 0.01475 0.00813 AFIX 23 H4A 2 1.171574 0.146582 1.082147 11.00000 -1.20000 H4B 2 1.271727 0.200020 1.070100 11.00000 -1.20000 AFIX 0 C6 1 1.314704 0.100770 1.036374 11.00000 0.11652 0.10952 = 0.13357 -0.00024 0.00999 0.00892 AFIX 137 H6A 2 1.330823 0.112584 0.988790 11.00000 -1.50000 H6B 2 1.280358 0.051676 1.054036 11.00000 -1.50000 H6C 2 1.382337 0.096952 1.057679 11.00000 -1.50000 AFIX 0 PART 1 C1AA 1 0.941769 0.949567 0.537552 21.00000 0.06081 0.04071 = 0.04427 0.00436 -0.01375 -0.02802 AFIX 137 H1AB 2 0.951780 0.977820 0.567897 21.00000 -1.50000 H1AC 2 0.909169 0.984827 0.498209 21.00000 -1.50000 H1AD 2 1.012378 0.927688 0.524800 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C1AB 1 0.794771 0.948101 0.562473 -21.00000 0.09282 0.05444 = 0.08500 -0.01506 -0.00910 -0.00023 PART 0 C2AA 1 0.648536 0.100964 0.770989 11.00000 0.20023 0.03714 = 0.11824 -0.03875 0.11185 -0.03118 C4AA 1 0.753047 -0.035647 0.758355 11.00000 0.11773 0.09372 = 0.12065 -0.03578 -0.00779 -0.01167 AFIX 43 H4AB 2 0.796092 0.001560 0.763824 11.00000 -1.20000 AFIX 0 C3AA 1 0.686564 0.008242 0.712797 11.00000 0.11739 0.09258 = 0.11962 -0.03735 -0.00647 -0.01060 PART 2 C3A 1 0.612560 0.055044 0.752738 0.67214 0.11703 0.09201 = 0.11896 -0.03780 -0.00587 -0.01040 AFIX 43 H3A 2 0.537692 0.045992 0.762209 11.00000 -1.20000 AFIX 0 PART 0 C5AA 1 0.792526 -0.098252 0.798789 11.00000 0.12125 0.09645 = 0.12604 -0.03603 -0.00565 -0.00765 AFIX 163 H5AB 2 0.821740 -0.144579 0.828710 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_495_a.res in P-1 REM R1 = 0.1334 for 12567 Fo > 4sig(Fo) and 0.1589 for all 16963 data REM 957 parameters refined using 60 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 3.028, deepest hole -1.085, 1-sigma level 0.120 Q1 1 0.6812 0.0243 0.8039 11.00000 0.05 3.03 Q2 1 0.6561 0.0796 1.0006 11.00000 0.05 2.22 Q3 1 1.0562 0.2210 1.0161 11.00000 0.05 1.50 Q4 1 0.9139 -0.0600 1.0596 11.00000 0.05 1.30 Q5 1 1.0031 0.1010 0.9392 11.00000 0.05 0.91 Q6 1 1.1451 0.0031 1.0635 11.00000 0.05 0.88 Q7 1 1.1587 -0.0169 1.0783 11.00000 0.05 0.81 Q8 1 1.0589 0.0916 0.9851 11.00000 0.05 0.78 Q9 1 0.9162 -0.0474 1.0069 11.00000 0.05 0.77 Q10 1 1.4078 0.0465 1.0205 11.00000 0.05 0.71 Q11 1 1.1039 0.1749 0.9718 11.00000 0.05 0.71 Q12 1 0.6263 0.0983 0.7581 11.00000 0.05 0.69 Q13 1 1.0823 0.2583 0.9623 11.00000 0.05 0.69 Q14 1 0.8208 0.9063 0.5808 11.00000 0.05 0.68 Q15 1 0.6779 0.1134 0.7785 11.00000 0.05 0.67 Q16 1 0.7313 -0.0150 0.7698 11.00000 0.05 0.60 Q17 1 0.5837 0.1433 0.7929 11.00000 0.05 0.59 Q18 1 0.7807 -0.0594 0.7507 11.00000 0.05 0.53 Q19 1 0.7176 0.1373 0.9987 11.00000 0.05 0.49 Q20 1 0.3534 0.4569 0.8421 11.00000 0.05 0.49 REM The information below was added by Olex2. REM REM R1 = 0.1334 for 12567 Fo > 4sig(Fo) and 0.1589 for all 29531 data REM n/a parameters refined using n/a restraints REM Highest difference peak 3.03, deepest hole -1.08 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1589 REM R1_gt = 0.1334 REM wR_ref = 0.4254 REM GOOF = 1.668 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 29531 REM Reflections_gt = 12567 REM Parameters = n/a REM Hole = -1.08 REM Peak = 3.03 REM Flack = n/a ; _cod_data_source_file c9cc08541f2.cif _cod_data_source_block exp_495 _cod_database_code 7125636 _shelx_shelxl_version_number 2016/6 _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 0.938 _shelx_estimated_absorpt_t_min 0.909 _reflns_odcompleteness_completeness 99.88 _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 2. Rigid bond restraints C026, C02H, C02Q, C4, C6 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C3A, C3AA, C4AA, C5AA with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints C026 \\sim C02H \\sim C02Q \\sim C4 \\sim C6: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 C01Y \\sim C02F: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 C3A \\sim C3AA \\sim C4AA \\sim C5AA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 4. Others Sof(H02U)=Sof(C1AB)=1-FVAR(1) Sof(H02T)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C00Q(H00A,H00B), C00T(H00C,H00D), C00V(H00E,H00F), C010(H01A,H01B), C013(H01C, H01D), C014(H01E,H01F), C017(H01G,H01H), C018(H01I,H01J), C01B(H01K,H01L), C01C(H01M,H01N), C01D(H01O,H01P), C01E(H01Q,H01R), C01H(H01T,H01U), C01I(H01V, H01W), C01J(H01X,H01Y), C01K(H01Z,H), C01L(H01,HA), C01M(H0AA,HB), C01N(H1AA, HC), C01O(H2AA,HD), C01P(H3AA,HE), C01R(H4AA,HF), C01S(H5AA,HG), C01T(H6AA,HH), C01U(H7AA,HI), C01V(H8AA,HJ), C01W(H9AA,HK), C01Y(H0BA,HL), C01Z(H1BA,HM), C020(H02A,H02B), C021(H02C,H02D), C022(H3BA,HN), C023(H4BA,HO), C024(H02E, H02F), C025(H02G,H02H), C027(H02I,H02J), C02A(H5BA,HP), C02D(H6BA,HQ), C02H(H02Y,HR), C02Q(H2BA,HW), C2(H2A,H2B), C4(H4A,H4B) 5.b Aromatic/amide H refined with riding coordinates: C00I(H00I), C00J(H00J), C00O(H00O), C00P(H00P), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C016(H016), C01G(H01S), C026(H026), C02F(H02T), C02F(H02U), C1(H1), C4AA(H4AB), C3A(H3A) 5.c Idealised Me refined as rotating group: C028(H02K,H02L,H02M), C02C(H02N,H02O,H02P), C02E(H02Q,H02R,H02S), C02G(H02V, H02W,H02X), C02J(H02Z,HS,HT), C02M(H02,HU,HV), C0AA(H0AB,H0AC,H0AD), C6(H6A, H6B,H6C), C1AA(H1AB,H1AC,H1AD) 5.d : C5AA(H5AB) ; _shelx_fab_file ; -14 -8 1 -0.2968 0.0006 -14 -8 2 -0.3333 0.0011 -14 -7 1 -0.0574 0.0002 -14 -7 2 -0.1245 0.0006 -14 -7 3 -0.1567 0.0009 -14 -6 1 0.1724 0.0001 -14 -6 2 0.1146 0.0004 -14 -6 3 0.0636 0.0005 -14 -6 4 0.0303 0.0006 -14 -5 1 0.3055 0.0002 -14 -5 2 0.2914 0.0004 -14 -5 3 0.2623 0.0004 -14 -5 4 0.2261 0.0004 -14 -4 1 0.3060 0.0005 -14 -4 2 0.3439 0.0005 -14 -4 3 0.3625 0.0005 -14 -4 4 0.3595 0.0004 -14 -3 1 0.2061 0.0005 -14 -3 2 0.2720 0.0006 -14 -3 3 0.3354 0.0005 -14 -3 4 0.3806 0.0005 -14 -2 1 0.0841 0.0005 -14 -2 2 0.1352 0.0005 -14 -2 3 0.2134 0.0005 -14 -2 4 0.2937 0.0004 -14 -1 1 0.0164 0.0004 -14 -1 2 0.0157 0.0004 -14 -1 3 0.0700 0.0004 -14 0 1 0.0347 0.0005 -14 0 2 -0.0282 0.0005 -14 0 3 -0.0227 0.0004 -14 1 1 0.1129 0.0007 -14 1 2 0.0098 0.0008 -14 1 3 -0.0311 0.0007 -14 1 4 -0.0204 0.0005 -14 2 1 0.1907 0.0011 -14 2 2 0.0885 0.0011 -14 2 3 0.0284 0.0011 -14 2 4 0.0067 0.0009 -14 2 5 0.0087 0.0007 -14 3 1 0.2143 0.0012 -14 3 2 0.1518 0.0014 -14 3 3 0.1079 0.0014 -14 3 4 0.0801 0.0013 -14 3 5 0.0590 0.0011 -14 4 1 0.1688 0.0009 -14 4 2 0.1641 0.0013 -14 4 3 0.1615 0.0015 -14 4 4 0.1533 0.0015 -14 4 5 0.1305 0.0013 -14 5 1 0.0804 0.0003 -14 5 2 0.1268 0.0008 -14 5 3 0.1700 0.0012 -14 5 4 0.1936 0.0014 -14 5 5 0.1849 0.0013 -14 6 1 -0.0065 -0.0005 -14 6 2 0.0683 0.0001 -14 6 3 0.1435 0.0007 -13 -11 1 0.5420 -0.0016 -13 -10 1 0.6098 -0.0016 -13 -10 2 0.5113 -0.0018 -13 -10 3 0.3525 -0.0017 -13 -9 1 0.5430 -0.0011 -13 -9 2 0.5126 -0.0015 -13 -9 3 0.4071 -0.0015 -13 -9 4 0.2619 -0.0014 -13 -9 5 0.1245 -0.0013 -13 -8 1 0.3509 -0.0006 -13 -8 2 0.3875 -0.0010 -13 -8 3 0.3521 -0.0011 -13 -8 4 0.2654 -0.0011 -13 -8 5 0.1653 -0.0011 -13 -8 6 0.0879 -0.0011 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11 -0.4086 0.0006 12 3 12 -0.3624 0.0004 12 3 13 -0.3527 0.0002 12 3 14 -0.3758 0.0001 12 3 15 -0.4109 0.0000 12 3 16 -0.4319 -0.0000 12 3 17 -0.4202 -0.0001 12 4 0 -0.1359 -0.0006 12 4 1 -0.1490 -0.0003 12 4 2 -0.1766 0.0001 12 4 3 -0.2370 0.0005 12 4 4 -0.3300 0.0008 12 4 5 -0.4339 0.0009 12 4 6 -0.5132 0.0009 12 4 7 -0.5347 0.0008 12 4 8 -0.4835 0.0008 12 4 9 -0.3715 0.0008 12 4 10 -0.2342 0.0008 12 4 11 -0.1165 0.0008 12 4 12 -0.0540 0.0007 12 4 13 -0.0594 0.0005 12 4 14 -0.1193 0.0004 12 4 15 -0.2014 0.0003 12 4 16 -0.2703 0.0002 12 4 17 -0.3020 0.0002 12 5 0 0.0254 -0.0005 12 5 1 0.0084 -0.0002 12 5 2 -0.0441 0.0001 12 5 3 -0.1458 0.0003 12 5 4 -0.2858 0.0005 12 5 5 -0.4289 0.0005 12 5 6 -0.5270 0.0004 12 5 7 -0.5398 0.0003 12 5 8 -0.4533 0.0002 12 5 9 -0.2878 0.0003 12 5 10 -0.0916 0.0004 12 5 11 0.0784 0.0005 12 5 12 0.1781 0.0005 12 5 13 0.1918 0.0004 12 5 14 0.1344 0.0003 12 5 15 0.0414 0.0003 12 5 16 -0.0483 0.0003 12 5 17 -0.1081 0.0004 12 6 0 0.0950 -0.0001 12 6 1 0.1187 0.0001 12 6 2 0.0962 0.0003 12 6 3 0.0081 0.0005 12 6 4 -0.1363 0.0005 12 6 5 -0.2972 0.0003 12 6 6 -0.4189 -0.0000 12 6 7 -0.4523 -0.0003 12 6 8 -0.3768 -0.0005 12 6 9 -0.2103 -0.0004 12 6 10 -0.0018 -0.0003 12 6 11 0.1884 -0.0002 12 6 12 0.3128 -0.0001 12 6 13 0.3523 -0.0001 12 6 14 0.3194 -0.0002 12 6 15 0.2466 -0.0002 12 6 16 0.1691 -0.0001 12 6 17 0.1100 0.0002 12 7 0 0.0327 0.0001 12 7 1 0.1111 0.0004 12 7 2 0.1537 0.0007 12 7 3 0.1293 0.0008 12 7 4 0.0357 0.0008 12 7 5 -0.0952 0.0004 12 7 6 -0.2101 -0.0000 12 7 7 -0.2572 -0.0005 12 7 8 -0.2098 -0.0008 12 7 9 -0.0774 -0.0009 12 7 10 0.0988 -0.0009 12 7 11 0.2654 -0.0008 12 7 12 0.3795 -0.0008 12 7 13 0.4247 -0.0008 12 7 14 0.4122 -0.0009 12 7 15 0.3700 -0.0010 12 7 16 0.3258 -0.0008 12 7 17 0.2941 -0.0005 12 8 0 -0.1356 -0.0001 12 8 1 -0.0247 0.0004 12 8 2 0.0805 0.0008 12 8 3 0.1385 0.0010 12 8 4 0.1320 0.0010 12 8 5 0.0767 0.0007 12 8 6 0.0130 0.0002 12 8 7 -0.0143 -0.0004 12 8 8 0.0215 -0.0008 12 8 9 0.1168 -0.0010 12 8 10 0.2410 -0.0010 12 8 11 0.3532 -0.0010 12 8 12 0.4229 -0.0010 12 8 13 0.4424 -0.0012 12 8 14 0.4273 -0.0015 12 8 15 0.4040 -0.0016 12 8 16 0.3935 -0.0016 12 8 17 0.4003 -0.0014 12 9 0 -0.3338 -0.0005 12 9 1 -0.2342 -0.0000 12 9 2 -0.1027 0.0005 12 9 3 0.0166 0.0009 12 9 4 0.0953 0.0010 12 9 5 0.1320 0.0008 12 9 6 0.1492 0.0003 12 9 7 0.1768 -0.0002 12 9 8 0.2334 -0.0005 12 9 9 0.3149 -0.0007 12 9 10 0.3976 -0.0007 12 9 11 0.4526 -0.0007 12 9 12 0.4633 -0.0008 12 9 13 0.4353 -0.0010 12 9 14 0.3930 -0.0014 12 9 15 0.3662 -0.0018 12 9 16 0.3734 -0.0021 12 9 17 0.4115 -0.0020 12 10 0 -0.4776 -0.0010 12 10 1 -0.4295 -0.0005 12 10 2 -0.3198 -0.0000 12 10 3 -0.1863 0.0004 12 10 4 -0.0603 0.0006 12 10 5 0.0462 0.0005 12 10 6 0.1398 0.0002 12 10 7 0.2342 -0.0002 12 10 8 0.3349 -0.0004 12 10 9 0.4313 -0.0004 12 10 10 0.5001 -0.0003 12 10 11 0.5189 -0.0001 12 10 12 0.4817 -0.0001 12 10 13 0.4057 -0.0003 12 10 14 0.3258 -0.0008 12 10 15 0.2783 -0.0014 12 10 16 0.2832 -0.0019 12 11 0 -0.5161 -0.0011 12 11 1 -0.5345 -0.0007 12 11 2 -0.4808 -0.0003 12 11 3 -0.3809 0.0000 12 11 4 -0.2601 0.0001 12 11 5 -0.1324 0.0000 12 11 6 0.0007 -0.0002 12 11 7 0.1410 -0.0005 12 11 8 0.2828 -0.0006 12 11 9 0.4065 -0.0004 12 11 10 0.4845 -0.0000 12 11 11 0.4949 0.0004 12 11 12 0.4357 0.0006 12 11 13 0.3308 0.0005 12 11 14 0.2219 0.0001 12 11 15 0.1511 -0.0005 12 11 16 0.1426 -0.0011 12 12 0 -0.4502 -0.0007 12 12 1 -0.5202 -0.0004 12 12 2 -0.5273 -0.0002 12 12 3 -0.4857 0.0000 12 12 4 -0.4111 -0.0000 12 12 5 -0.3122 -0.0002 12 12 6 -0.1902 -0.0006 12 12 7 -0.0467 -0.0009 12 12 8 0.1069 -0.0009 12 12 9 0.2453 -0.0006 12 12 10 0.3362 -0.0001 12 12 11 0.3546 0.0005 12 12 12 0.2973 0.0010 12 12 13 0.1880 0.0011 12 12 14 0.0698 0.0009 12 12 15 -0.0128 0.0004 12 13 0 -0.3235 -0.0000 12 13 1 -0.4103 0.0002 12 13 2 -0.4554 0.0004 12 13 3 -0.4663 0.0004 12 13 4 -0.4503 0.0003 12 13 5 -0.4086 -0.0001 12 13 6 -0.3367 -0.0006 12 13 7 -0.2326 -0.0010 12 13 8 -0.1061 -0.0011 12 13 9 0.0178 -0.0009 12 13 10 0.1056 -0.0003 12 13 11 0.1298 0.0004 12 13 12 0.0831 0.0010 12 13 13 -0.0148 0.0014 12 13 14 -0.1245 0.0013 12 14 1 -0.2614 0.0007 12 14 2 -0.3096 0.0010 12 14 3 -0.3449 0.0010 12 14 4 -0.3715 0.0008 12 14 5 -0.3851 0.0004 12 14 6 -0.3749 -0.0002 12 14 7 -0.3321 -0.0008 12 14 8 -0.2599 -0.0011 12 14 9 -0.1778 -0.0009 12 14 10 -0.1156 -0.0005 12 14 11 -0.1006 0.0002 12 14 12 -0.1427 0.0009 12 14 13 -0.2278 0.0013 12 15 5 -0.2643 0.0008 12 15 6 -0.3002 0.0002 12 15 7 -0.3128 -0.0004 12 15 8 -0.2978 -0.0007 12 15 9 -0.2666 -0.0007 12 15 10 -0.2425 -0.0004 13 -9 0 -0.1262 -0.0019 13 -9 1 -0.0791 -0.0016 13 -9 2 -0.0675 -0.0011 13 -8 0 -0.1582 -0.0022 13 -8 1 -0.1096 -0.0021 13 -8 2 -0.0907 -0.0016 13 -8 3 -0.0893 -0.0010 13 -8 4 -0.0917 -0.0005 13 -7 0 -0.1586 -0.0020 13 -7 1 -0.1034 -0.0021 13 -7 2 -0.0674 -0.0019 13 -7 3 -0.0394 -0.0015 13 -7 4 -0.0113 -0.0010 13 -7 5 0.0134 -0.0007 13 -6 0 -0.1584 -0.0013 13 -6 1 -0.0947 -0.0016 13 -6 2 -0.0309 -0.0017 13 -6 3 0.0427 -0.0015 13 -6 4 0.1268 -0.0013 13 -6 5 0.2049 -0.0011 13 -6 6 0.2464 -0.0011 13 -6 7 0.2211 -0.0009 13 -5 0 -0.1835 -0.0002 13 -5 1 -0.1233 -0.0006 13 -5 2 -0.0337 -0.0009 13 -5 3 0.0956 -0.0010 13 -5 4 0.2583 -0.0010 13 -5 5 0.4229 -0.0011 13 -5 6 0.5391 -0.0012 13 -5 7 0.5573 -0.0013 13 -4 0 -0.2294 0.0009 13 -4 1 -0.2011 0.0005 13 -4 2 -0.1091 0.0002 13 -4 3 0.0628 -0.0001 13 -4 4 0.3053 -0.0003 13 -4 5 0.5745 -0.0006 13 -4 6 0.7997 -0.0009 13 -4 7 0.9075 -0.0011 13 -4 8 0.8527 -0.0012 13 -3 0 -0.2600 0.0015 13 -3 1 -0.2963 0.0012 13 -3 2 -0.2412 0.0010 13 -3 3 -0.0657 0.0008 13 -3 4 0.2258 0.0005 13 -3 5 0.5844 0.0002 13 -3 6 0.9249 -0.0002 13 -3 7 1.1516 -0.0006 13 -3 8 1.1948 -0.0008 13 -3 9 1.0397 -0.0008 13 -3 10 0.7347 -0.0006 13 -2 0 -0.2317 0.0014 13 -2 1 -0.3501 0.0014 13 -2 2 -0.3674 0.0013 13 -2 3 -0.2380 0.0012 13 -2 4 0.0463 0.0010 13 -2 5 0.4431 0.0007 13 -2 6 0.8636 0.0004 13 -2 7 1.1995 0.0000 13 -2 8 1.3603 -0.0003 13 -2 9 1.3075 -0.0004 13 -2 10 1.0689 -0.0003 13 -2 11 0.7265 -0.0002 13 -1 0 -0.1302 0.0009 13 -1 1 -0.3163 0.0009 13 -1 2 -0.4154 0.0009 13 -1 3 -0.3672 0.0009 13 -1 4 -0.1468 0.0008 13 -1 5 0.2182 0.0007 13 -1 6 0.6497 0.0005 13 -1 7 1.0411 0.0003 13 -1 8 1.2936 0.0001 13 -1 9 1.3508 0.0000 13 -1 10 1.2173 0.0000 13 -1 11 0.9533 0.0001 13 -1 12 0.6482 0.0001 13 0 0 0.0103 0.0004 13 0 1 -0.1980 0.0003 13 0 2 -0.3509 0.0002 13 0 3 -0.3827 0.0002 13 0 4 -0.2560 0.0002 13 0 5 0.0199 0.0002 13 0 6 0.3866 0.0002 13 0 7 0.7545 0.0001 13 0 8 1.0329 0.0001 13 0 9 1.1613 0.0001 13 0 10 1.1281 0.0002 13 0 11 0.9702 0.0002 13 0 12 0.7531 0.0003 13 0 13 0.5430 0.0002 13 1 0 0.1201 0.0001 13 1 1 -0.0525 -0.0001 13 1 2 -0.2043 -0.0003 13 1 3 -0.2763 -0.0005 13 1 4 -0.2296 -0.0005 13 1 5 -0.0615 -0.0005 13 1 6 0.1912 -0.0005 13 1 7 0.4643 -0.0004 13 1 8 0.6897 -0.0003 13 1 9 0.8194 -0.0002 13 1 10 0.8398 -0.0001 13 1 11 0.7719 0.0001 13 1 12 0.6571 0.0002 13 1 13 0.5371 0.0002 13 1 14 0.4386 0.0001 13 2 0 0.1369 0.0002 13 2 1 0.0410 -0.0001 13 2 2 -0.0548 -0.0005 13 2 3 -0.1088 -0.0008 13 2 4 -0.0934 -0.0009 13 2 5 -0.0060 -0.0009 13 2 6 0.1300 -0.0009 13 2 7 0.2752 -0.0008 13 2 8 0.3904 -0.0008 13 2 9 0.4522 -0.0006 13 2 10 0.4600 -0.0005 13 2 11 0.4321 -0.0003 13 2 12 0.3940 -0.0002 13 2 13 0.3646 -0.0000 13 2 14 0.3481 0.0000 13 3 0 0.0487 0.0005 13 3 1 0.0321 0.0001 13 3 2 0.0181 -0.0003 13 3 3 0.0273 -0.0006 13 3 4 0.0673 -0.0008 13 3 5 0.1283 -0.0009 13 3 6 0.1876 -0.0009 13 3 7 0.2204 -0.0008 13 3 8 0.2129 -0.0008 13 3 9 0.1693 -0.0008 13 3 10 0.1109 -0.0008 13 3 11 0.0659 -0.0007 13 3 12 0.0555 -0.0005 13 3 13 0.0843 -0.0004 13 3 14 0.1379 -0.0003 13 3 15 0.1901 -0.0002 13 4 0 -0.0909 0.0006 13 4 1 -0.0645 0.0003 13 4 2 -0.0140 -0.0000 13 4 3 0.0654 -0.0003 13 4 4 0.1613 -0.0004 13 4 5 0.2453 -0.0004 13 4 6 0.2841 -0.0003 13 4 7 0.2545 -0.0003 13 4 8 0.1562 -0.0004 13 4 9 0.0148 -0.0005 13 4 10 -0.1269 -0.0006 13 4 11 -0.2253 -0.0006 13 4 12 -0.2536 -0.0006 13 4 13 -0.2114 -0.0005 13 4 14 -0.1233 -0.0004 13 4 15 -0.0268 -0.0003 13 5 0 -0.1889 0.0004 13 5 1 -0.1733 0.0002 13 5 2 -0.1085 -0.0001 13 5 3 0.0067 -0.0002 13 5 4 0.1484 -0.0001 13 5 5 0.2725 0.0001 13 5 6 0.3310 0.0003 13 5 7 0.2925 0.0005 13 5 8 0.1577 0.0005 13 5 9 -0.0391 0.0003 13 5 10 -0.2417 0.0001 13 5 11 -0.3939 -0.0001 13 5 12 -0.4607 -0.0002 13 5 13 -0.4387 -0.0002 13 5 14 -0.3541 -0.0002 13 5 15 -0.2481 -0.0002 13 6 0 -0.1652 0.0001 13 6 1 -0.2019 -0.0002 13 6 2 -0.1770 -0.0004 13 6 3 -0.0815 -0.0004 13 6 4 0.0620 -0.0002 13 6 5 0.2042 0.0002 13 6 6 0.2872 0.0007 13 6 7 0.2694 0.0011 13 6 8 0.1441 0.0012 13 6 9 -0.0568 0.0011 13 6 10 -0.2756 0.0009 13 6 11 -0.4521 0.0006 13 6 12 -0.5468 0.0005 13 6 13 -0.5530 0.0004 13 6 14 -0.4941 0.0004 13 7 0 -0.0004 -0.0001 13 7 1 -0.0960 -0.0005 13 7 2 -0.1402 -0.0008 13 7 3 -0.1098 -0.0009 13 7 4 -0.0153 -0.0006 13 7 5 0.1008 0.0000 13 7 6 0.1813 0.0007 13 7 7 0.1797 0.0013 13 7 8 0.0816 0.0016 13 7 9 -0.0895 0.0016 13 7 10 -0.2830 0.0015 13 7 11 -0.4444 0.0012 13 7 12 -0.5373 0.0011 13 7 13 -0.5559 0.0010 13 7 14 -0.5215 0.0011 13 8 0 0.2516 0.0001 13 8 1 0.1262 -0.0005 13 8 2 0.0227 -0.0010 13 8 3 -0.0234 -0.0012 13 8 4 -0.0066 -0.0010 13 8 5 0.0458 -0.0004 13 8 6 0.0872 0.0003 13 8 7 0.0754 0.0010 13 8 8 -0.0064 0.0015 13 8 9 -0.1419 0.0016 13 8 10 -0.2910 0.0015 13 8 11 -0.4099 0.0014 13 8 12 -0.4718 0.0013 13 8 13 -0.4775 0.0014 13 9 0 0.4914 0.0006 13 9 1 0.3823 -0.0001 13 9 2 0.2592 -0.0008 13 9 3 0.1624 -0.0012 13 9 4 0.1098 -0.0011 13 9 5 0.0901 -0.0007 13 9 6 0.0725 -0.0000 13 9 7 0.0259 0.0007 13 9 8 -0.0620 0.0011 13 9 9 -0.1771 0.0013 13 9 10 -0.2868 0.0012 13 9 11 -0.3583 0.0010 13 9 12 -0.3763 0.0010 13 9 13 -0.3508 0.0011 13 10 0 0.6264 0.0011 13 10 1 0.5700 0.0003 13 10 2 0.4726 -0.0004 13 10 3 0.3705 -0.0009 13 10 4 0.2861 -0.0010 13 10 5 0.2192 -0.0007 13 10 6 0.1527 -0.0001 13 10 7 0.0680 0.0004 13 10 8 -0.0387 0.0008 13 10 9 -0.1506 0.0008 13 10 10 -0.2380 0.0006 13 10 11 -0.2749 0.0004 13 10 12 -0.2548 0.0003 13 10 13 -0.1962 0.0004 13 11 0 0.6153 0.0013 13 11 1 0.6197 0.0007 13 11 2 0.5742 -0.0000 13 11 3 0.5059 -0.0005 13 11 4 0.4342 -0.0006 13 11 5 0.3624 -0.0004 13 11 6 0.2806 -0.0000 13 11 7 0.1795 0.0004 13 11 8 0.0623 0.0007 13 11 9 -0.0502 0.0006 13 11 10 -0.1276 0.0003 13 11 11 -0.1464 -0.0001 13 11 12 -0.1041 -0.0004 13 12 4 0.4765 -0.0005 13 12 5 0.4355 -0.0003 13 12 6 0.3763 0.0001 13 12 7 0.2919 0.0005 13 12 8 0.1883 0.0007 13 12 9 0.0881 0.0006 13 12 10 0.0218 0.0002 14 -6 0 -0.0634 0.0010 14 -6 1 -0.1013 0.0013 14 -5 0 0.0385 0.0002 14 -5 1 -0.0072 0.0005 14 -5 2 -0.0757 0.0006 14 -5 3 -0.1825 0.0007 14 -4 0 0.1712 -0.0005 14 -4 1 0.1499 -0.0003 14 -4 2 0.0745 -0.0001 14 -4 3 -0.0770 0.0000 14 -4 4 -0.2987 0.0001 14 -3 0 0.2808 -0.0010 14 -3 1 0.3163 -0.0008 14 -3 2 0.2755 -0.0006 14 -3 3 0.1239 -0.0005 14 -3 4 -0.1393 -0.0004 14 -3 5 -0.4697 -0.0001 14 -2 0 0.3162 -0.0010 14 -2 1 0.4209 -0.0008 14 -2 2 0.4467 -0.0007 14 -2 3 0.3441 -0.0007 14 -2 4 0.0986 -0.0006 14 -2 5 -0.2546 -0.0004 14 -2 6 -0.6351 -0.0002 14 -2 7 -0.9436 0.0001 14 -1 0 0.2637 -0.0007 14 -1 1 0.4182 -0.0005 14 -1 2 0.5128 -0.0004 14 -1 3 0.4875 -0.0004 14 -1 4 0.3121 -0.0004 14 -1 5 0.0050 -0.0003 14 -1 6 -0.3674 -0.0002 14 -1 7 -0.7116 -0.0000 14 -1 8 -0.9406 0.0000 14 -1 9 -1.0054 0.0000 14 0 0 0.1617 -0.0003 14 0 1 0.3188 -0.0002 14 0 2 0.4487 -0.0000 14 0 3 0.4907 0.0001 14 0 4 0.4055 0.0001 14 0 5 0.1938 0.0001 14 0 6 -0.1000 0.0002 14 0 7 -0.4026 0.0002 14 0 8 -0.6383 0.0002 14 0 9 -0.7568 0.0001 14 0 10 -0.7489 -0.0000 14 1 0 0.0795 -0.0002 14 1 1 0.1864 0.0000 14 1 2 0.2962 0.0003 14 1 3 0.3607 0.0004 14 1 4 0.3430 0.0005 14 1 5 0.2342 0.0005 14 1 6 0.0574 0.0005 14 1 7 -0.1410 0.0005 14 1 8 -0.3101 0.0005 14 1 9 -0.4142 0.0004 14 1 10 -0.4435 0.0003 14 1 11 -0.4138 0.0001 14 2 0 0.0734 -0.0003 14 2 1 0.0987 -0.0000 14 2 2 0.1396 0.0002 14 2 3 0.1692 0.0004 14 2 4 0.1665 0.0005 14 2 5 0.1255 0.0006 14 2 6 0.0577 0.0006 14 2 7 -0.0148 0.0006 14 2 8 -0.0705 0.0007 14 2 9 -0.0989 0.0007 14 2 10 -0.1039 0.0006 14 2 11 -0.0998 0.0005 14 3 0 0.1478 -0.0004 14 3 1 0.0983 -0.0002 14 3 2 0.0536 0.0001 14 3 3 0.0095 0.0002 14 3 4 -0.0319 0.0002 14 3 5 -0.0612 0.0002 14 3 6 -0.0655 0.0002 14 3 7 -0.0360 0.0003 14 3 8 0.0245 0.0004 14 3 9 0.0994 0.0006 14 3 10 0.1636 0.0007 14 3 11 0.1932 0.0007 14 3 12 0.1767 0.0006 14 4 0 0.2472 -0.0003 14 4 1 0.1641 -0.0002 14 4 2 0.0578 -0.0000 14 4 3 -0.0601 -0.0001 14 4 4 -0.1660 -0.0002 14 4 5 -0.2299 -0.0004 14 4 6 -0.2263 -0.0005 14 4 7 -0.1469 -0.0005 14 4 8 -0.0067 -0.0003 14 4 9 0.1578 -0.0000 14 4 10 0.3010 0.0002 14 4 11 0.3846 0.0005 14 4 12 0.3919 0.0005 14 5 0 0.2885 -0.0000 14 5 1 0.2241 0.0001 14 5 2 0.1072 0.0002 14 5 3 -0.0476 -0.0000 14 5 4 -0.2045 -0.0004 14 5 5 -0.3162 -0.0008 14 5 6 -0.3416 -0.0012 14 5 7 -0.2630 -0.0014 14 5 8 -0.0958 -0.0013 14 5 9 0.1155 -0.0009 14 5 10 0.3130 -0.0005 14 5 11 0.4469 -0.0002 14 6 0 0.2115 0.0003 14 6 1 0.2016 0.0005 14 6 2 0.1239 0.0006 14 6 3 -0.0156 0.0004 14 6 4 -0.1814 -0.0002 14 6 5 -0.3194 -0.0009 14 6 6 -0.3772 -0.0015 14 6 7 -0.3261 -0.0019 14 6 8 -0.1739 -0.0020 14 6 9 0.0372 -0.0018 14 6 10 0.2475 -0.0014 14 6 11 0.4034 -0.0009 14 7 0 0.0189 0.0004 14 7 1 0.0656 0.0009 14 7 2 0.0505 0.0011 14 7 3 -0.0344 0.0010 14 7 4 -0.1647 0.0004 14 7 5 -0.2905 -0.0005 14 7 6 -0.3577 -0.0013 14 7 7 -0.3309 -0.0020 14 8 0 -0.2222 0.0002 14 8 1 -0.1468 0.0009 14 8 2 -0.1102 0.0013 14 8 3 -0.1331 0.0014 14 8 4 -0.2053 0.0009 14 8 5 -0.2892 0.0001 14 8 6 -0.3370 -0.0008 14 9 0 -0.4154 -0.0003 14 9 1 -0.3497 0.0005 14 9 2 -0.2949 0.0012 14 9 3 -0.2781 0.0015 14 9 4 -0.3007 0.0013 14 9 5 -0.3380 0.0006 14 9 6 -0.3532 -0.0003 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 1.686 _oxdiff_exptl_absorpt_empirical_full_min 0.530 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.4388(2) 0.50325(17) 0.60439(13) 0.0309(6) Uani 1 1 d . . . . . O002 O 1.0630(2) 0.41069(16) 0.68693(14) 0.0329(6) Uani 1 1 d . . . . . O003 O 0.3316(2) 0.45713(16) 0.85286(13) 0.0319(6) Uani 1 1 d . . . . . O004 O 0.6266(2) 0.57525(16) 0.92270(13) 0.0323(6) Uani 1 1 d . . . . . O005 O 0.8063(2) 0.63144(17) 0.50216(14) 0.0351(6) Uani 1 1 d . . . . . O006 O 0.8053(2) 0.31346(16) 0.55950(14) 0.0349(6) Uani 1 1 d . . . . . O007 O 0.8932(2) 0.66573(16) 0.72385(14) 0.0360(6) Uani 1 1 d . . . . . O008 O 0.5353(3) 0.21823(18) 0.76220(16) 0.0454(8) Uani 1 1 d . . . . . O009 O 0.6420(3) 0.25061(18) 0.98983(16) 0.0419(7) Uani 1 1 d . . . . . O00A O 0.9946(3) 0.3910(2) 0.92773(17) 0.0541(9) Uani 1 1 d . . . . . C00B C 0.7136(3) 0.4393(2) 0.53965(17) 0.0274(7) Uani 1 1 d . . . . . C00C C 0.7118(3) 0.3593(2) 0.57074(18) 0.0275(7) Uani 1 1 d . . . . . C00D C 0.5294(3) 0.4574(2) 0.59080(17) 0.0277(7) Uani 1 1 d . . . . . C00E C 0.8819(3) 0.5012(2) 0.54691(17) 0.0254(7) Uani 1 1 d . . . . . C00F C 0.8716(3) 0.5780(2) 0.54866(17) 0.0269(7) Uani 1 1 d . . . . . C00G C 0.4325(3) 0.3407(2) 0.73913(19) 0.0295(7) Uani 1 1 d . . . . . C00H C 0.6404(3) 0.3310(2) 0.97463(18) 0.0308(7) Uani 1 1 d . . . . . C00I C 0.5356(3) 0.4553(2) 0.93604(17) 0.0274(7) Uani 1 1 d . . . . . H00I H 0.469468 0.484013 0.922222 0.033 Uiso 1 1 calc R . . . . C00J C 0.3820(3) 0.4022(2) 0.76081(18) 0.0290(7) Uani 1 1 d . . . . . H00J H 0.347250 0.445410 0.730163 0.035 Uiso 1 1 calc R . . . . C00K C 0.9914(3) 0.5415(2) 0.64121(17) 0.0260(7) Uani 1 1 d . . . . . C00L C 0.3829(3) 0.4001(2) 0.82745(18) 0.0263(7) Uani 1 1 d . . . . . C00M C 0.9995(3) 0.4644(2) 0.63979(18) 0.0262(7) Uani 1 1 d . . . . . C00N C 0.5265(3) 0.3761(2) 0.62202(18) 0.0302(8) Uani 1 1 d . . . . . C00O C 0.9272(3) 0.5980(2) 0.59492(18) 0.0281(7) Uani 1 1 d . . . . . H00O H 0.921473 0.649829 0.594967 0.034 Uiso 1 1 calc R . . . . C00P C 0.6220(3) 0.4883(2) 0.54922(18) 0.0276(7) Uani 1 1 d . . . . . H00P H 0.622409 0.542306 0.527702 0.033 Uiso 1 1 calc R . . . . C00Q C 0.4439(3) 0.5870(2) 0.57663(18) 0.0308(7) Uani 1 1 d . . . . . H00A H 0.451490 0.602522 0.527939 0.037 Uiso 1 1 calc R . . . . H00B H 0.507481 0.603352 0.591910 0.037 Uiso 1 1 calc R . . . . C00R C 0.9965(3) 0.5444(2) 0.76110(18) 0.0288(7) Uani 1 1 d . . . . . C00S C 0.7273(3) 0.4523(2) 0.96139(17) 0.0310(8) Uani 1 1 d . . . . . C00T C 0.8174(3) 0.4766(2) 0.49986(18) 0.0275(7) Uani 1 1 d . . . . . H00C H 0.862520 0.439114 0.482521 0.033 Uiso 1 1 calc R . . . . H00D H 0.796742 0.522113 0.462219 0.033 Uiso 1 1 calc R . . . . C00U C 0.6276(3) 0.4948(2) 0.93933(17) 0.0292(7) Uani 1 1 d . . . . . C00V C 1.0545(3) 0.5632(2) 0.69082(18) 0.0296(7) Uani 1 1 d . . . . . H00E H 1.065202 0.619109 0.673570 0.036 Uiso 1 1 calc R . . . . H00F H 1.127172 0.535300 0.693894 0.036 Uiso 1 1 calc R . . . . C00W C 0.4353(3) 0.3357(2) 0.87427(18) 0.0278(7) Uani 1 1 d . . . . . C00X C 0.9470(3) 0.4450(2) 0.59246(18) 0.0266(7) Uani 1 1 d . . . . . H00X H 0.955383 0.393617 0.591118 0.032 Uiso 1 1 calc R . . . . C00Y C 0.7326(3) 0.3706(3) 0.97901(19) 0.0342(8) Uani 1 1 d . . . . . H00Y H 0.798022 0.341686 0.993942 0.041 Uiso 1 1 calc R . . . . C00Z C 0.6177(3) 0.3274(2) 0.61162(18) 0.0295(7) Uani 1 1 d . . . . . H00Z H 0.616666 0.273232 0.631816 0.035 Uiso 1 1 calc R . . . . C010 C 0.2986(3) 0.5310(2) 0.80638(18) 0.0294(7) Uani 1 1 d . . . . . H01A H 0.250513 0.523689 0.775054 0.035 Uiso 1 1 calc R . . . . H01B H 0.363184 0.556590 0.781059 0.035 Uiso 1 1 calc R . . . . C011 C 0.4859(3) 0.2744(2) 0.85282(19) 0.0307(7) Uani 1 1 d . . . . . H011 H 0.520321 0.231118 0.883590 0.037 Uiso 1 1 calc R . . . . C012 C 0.5417(3) 0.3740(2) 0.95309(17) 0.0280(7) Uani 1 1 d . . . . . C013 C 0.4412(3) 0.3337(2) 0.94622(17) 0.0289(7) Uani 1 1 d . . . . . H01C H 0.445690 0.279437 0.975367 0.035 Uiso 1 1 calc R . . . . H01D H 0.374218 0.359864 0.960224 0.035 Uiso 1 1 calc R . . . . C014 C 0.3386(3) 0.6254(2) 0.59932(19) 0.0339(8) Uani 1 1 d . . . . . H01E H 0.330789 0.608281 0.648052 0.041 Uiso 1 1 calc R . . . . H01F H 0.275658 0.608844 0.583589 0.041 Uiso 1 1 calc R . . . . C015 C 0.9172(3) 0.5985(2) 0.77633(18) 0.0311(8) Uani 1 1 d . . . . . C016 C 0.8667(3) 0.5831(2) 0.84098(19) 0.0323(8) Uani 1 1 d . . . . . H016 H 0.814656 0.620096 0.850612 0.039 Uiso 1 1 calc R . . . . C017 C 0.2376(3) 0.5810(2) 0.84580(19) 0.0321(8) Uani 1 1 d . . . . . H01G H 0.286313 0.587288 0.877263 0.038 Uiso 1 1 calc R . . . . H01H H 0.174064 0.554278 0.871488 0.038 Uiso 1 1 calc R . . . . C018 C 0.5335(3) 0.6197(2) 0.88896(19) 0.0317(8) Uani 1 1 d . . . . . H01I H 0.466583 0.608986 0.918614 0.038 Uiso 1 1 calc R . . . . H01J H 0.524066 0.604922 0.849579 0.038 Uiso 1 1 calc R . . . . C019 C 0.4860(3) 0.2768(2) 0.7864(2) 0.0343(8) Uani 1 1 d . . . . . C01A C 0.8930(3) 0.5130(3) 0.89165(19) 0.0351(8) Uani 1 1 d . . . . . C01B C 0.7641(3) 0.7021(2) 0.5148(2) 0.0348(8) Uani 1 1 d . . . . . H01K H 0.823795 0.736185 0.509711 0.042 Uiso 1 1 calc R . . . . H01L H 0.730551 0.690271 0.560297 0.042 Uiso 1 1 calc R . . . . C01C C 0.5530(3) 0.7059(2) 0.8684(2) 0.0358(8) Uani 1 1 d . . . . . H01M H 0.624647 0.714899 0.843480 0.043 Uiso 1 1 calc R . . . . H01N H 0.554599 0.721319 0.908278 0.043 Uiso 1 1 calc R . . . . C01D C 1.0810(3) 0.3329(2) 0.6844(2) 0.0347(8) Uani 1 1 d . . . . . H01O H 1.123560 0.332678 0.643108 0.042 Uiso 1 1 calc R . . . . H01P H 1.010633 0.310998 0.685740 0.042 Uiso 1 1 calc R . . . . C01E C 0.4269(3) 0.3422(2) 0.66744(19) 0.0330(8) Uani 1 1 d . . . . . H01Q H 0.360343 0.373188 0.649628 0.040 Uiso 1 1 calc R . . . . H01R H 0.421127 0.288982 0.667135 0.040 Uiso 1 1 calc R . . . . C01F C 0.9723(3) 0.4594(3) 0.8765(2) 0.0352(8) Uani 1 1 d . . . . . C01G C 1.0240(3) 0.4755(2) 0.81143(19) 0.0336(8) Uani 1 1 d . . . . . H01S H 1.077567 0.439307 0.802012 0.040 Uiso 1 1 calc R . . . . C01H C 1.1440(3) 0.2845(3) 0.7445(2) 0.0385(9) Uani 1 1 d . . . . . H01T H 1.208692 0.311308 0.746080 0.046 Uiso 1 1 calc R . . . . H01U H 1.097087 0.280412 0.785236 0.046 Uiso 1 1 calc R . . . . C01I C 0.8203(3) 0.2357(2) 0.6038(2) 0.0364(8) Uani 1 1 d . . . . . H01V H 0.766795 0.202961 0.596792 0.044 Uiso 1 1 calc R . . . . H01W H 0.809893 0.235414 0.650075 0.044 Uiso 1 1 calc R . . . . C01J C 0.9368(3) 0.2044(3) 0.5895(2) 0.0397(9) Uani 1 1 d . . . . . H01X H 0.989354 0.238827 0.594920 0.048 Uiso 1 1 calc R . . . . H01Y H 0.945823 0.204308 0.543356 0.048 Uiso 1 1 calc R . . . . C01K C 0.1985(3) 0.6616(2) 0.8001(2) 0.0349(8) Uani 1 1 d . . . . . H01Z H 0.156770 0.654881 0.765607 0.042 Uiso 1 1 calc R . . . . H H 0.262762 0.690030 0.777970 0.042 Uiso 1 1 calc R . . . . C01L C 0.8308(3) 0.4942(3) 0.96061(19) 0.0376(9) Uani 1 1 d . . . . . H01 H 0.809898 0.542545 0.971035 0.045 Uiso 1 1 calc R . . . . HA H 0.878531 0.461004 0.994515 0.045 Uiso 1 1 calc R . . . . C01M C 0.6789(3) 0.7422(3) 0.4651(2) 0.0394(9) Uani 1 1 d . . . . . H0AA H 0.619820 0.707483 0.470937 0.047 Uiso 1 1 calc R . . . . HB H 0.713095 0.751838 0.419917 0.047 Uiso 1 1 calc R . . . . C01N C 0.3386(4) 0.7144(3) 0.5728(2) 0.0405(9) Uani 1 1 d . . . . . H1AA H 0.400204 0.730735 0.589975 0.049 Uiso 1 1 calc R . . . . HC H 0.349894 0.731029 0.524198 0.049 Uiso 1 1 calc R . . . . C01O C 0.8103(4) 0.7214(2) 0.7369(2) 0.0384(9) Uani 1 1 d . . . . . H2AA H 0.835094 0.744045 0.768501 0.046 Uiso 1 1 calc R . . . . HD H 0.742442 0.695938 0.756061 0.046 Uiso 1 1 calc R . . . . C01P C 0.7901(4) 0.7849(3) 0.6709(2) 0.0428(9) Uani 1 1 d . . . . . H3AA H 0.732367 0.822553 0.678990 0.051 Uiso 1 1 calc R . . . . HE H 0.762591 0.761100 0.640855 0.051 Uiso 1 1 calc R . . . . N01Q N 0.5783(5) 0.6322(4) 0.7124(3) 0.0756(15) Uani 1 1 d . . . . . C01R C 0.4636(3) 0.7564(3) 0.8253(2) 0.0414(9) Uani 1 1 d . . . . . H4AA H 0.393232 0.751123 0.851834 0.050 Uiso 1 1 calc R . . . . HF H 0.456874 0.737048 0.787986 0.050 Uiso 1 1 calc R . . . . C01S C 1.1807(4) 0.2031(3) 0.7424(2) 0.0440(10) Uani 1 1 d . . . . . H5AA H 1.227444 0.207604 0.701526 0.053 Uiso 1 1 calc R . . . . HG H 1.115712 0.176862 0.740238 0.053 Uiso 1 1 calc R . . . . C01T C 0.9618(4) 0.1211(3) 0.6365(3) 0.0456(10) Uani 1 1 d . . . . . H6AA H 0.947869 0.120821 0.682688 0.055 Uiso 1 1 calc R . . . . HH H 0.911637 0.086349 0.629193 0.055 Uiso 1 1 calc R . . . . C01U C 0.6297(4) 0.8197(3) 0.4731(3) 0.0489(11) Uani 1 1 d . . . . . H7AA H 0.594628 0.809933 0.518127 0.059 Uiso 1 1 calc R . . . . HI H 0.688908 0.854119 0.467922 0.059 Uiso 1 1 calc R . . . . C01V C 0.1261(4) 0.7108(3) 0.8371(3) 0.0468(10) Uani 1 1 d . . . . . H8AA H 0.061512 0.682605 0.859105 0.056 Uiso 1 1 calc R . . . . HJ H 0.167590 0.717623 0.871625 0.056 Uiso 1 1 calc R . . . . C01W C 0.2321(4) 0.7552(3) 0.5923(3) 0.0502(11) Uani 1 1 d . . . . . H9AA H 0.219751 0.737778 0.640899 0.060 Uiso 1 1 calc R . . . . HK H 0.170537 0.740009 0.574201 0.060 Uiso 1 1 calc R . . . . C01X C 0.6246(5) 0.5753(5) 0.7118(3) 0.0602(14) Uani 1 1 d . . . . . C01Y C 0.8909(6) 0.8287(4) 0.6361(3) 0.0705(13) Uani 1 1 d . U . . . H0BA H 0.916167 0.854776 0.665110 0.085 Uiso 1 1 calc R . . . . HL H 0.949919 0.790811 0.629926 0.085 Uiso 1 1 calc R . . . . C01Z C 1.0810(4) 0.0890(3) 0.6266(3) 0.0521(11) Uani 1 1 d . . . . . H1BA H 1.131371 0.123196 0.634588 0.062 Uiso 1 1 calc R . . . . HM H 1.095406 0.089630 0.580390 0.062 Uiso 1 1 calc R . . . . C020 C 0.7400(5) 0.2044(3) 1.0145(3) 0.0550(12) Uani 1 1 d . . . . . H02A H 0.762634 0.217346 1.052338 0.066 Uiso 1 1 calc R . . . . H02B H 0.800016 0.213782 0.979621 0.066 Uiso 1 1 calc R . . . . C021 C 0.4868(5) 0.8429(3) 0.7977(3) 0.0601(14) Uani 1 1 d . . . . . H02C H 0.557578 0.848169 0.771594 0.072 Uiso 1 1 calc R . . . . H02D H 0.492305 0.862519 0.834935 0.072 Uiso 1 1 calc R . . . . C022 C 0.7691(5) 0.3689(4) 0.7649(3) 0.0651(16) Uani 1 1 d . . . . . H3BA H 0.834979 0.381969 0.734682 0.078 Uiso 1 1 calc R . . . . HN H 0.719674 0.345911 0.744149 0.078 Uiso 1 1 calc R . . . . C023 C 0.7127(4) 0.4429(4) 0.7744(3) 0.0581(14) Uani 1 1 d . . . . . H4BA H 0.645351 0.430507 0.803319 0.070 Uiso 1 1 calc R . . . . HO H 0.761143 0.465599 0.796061 0.070 Uiso 1 1 calc R . . . . C024 C 1.2432(5) 0.1524(3) 0.8014(4) 0.0712(18) Uani 1 1 d . . . . . H02E H 1.302391 0.181797 0.807034 0.085 Uiso 1 1 calc R . . . . H02F H 1.193171 0.142582 0.841530 0.085 Uiso 1 1 calc R . . . . C025 C 0.5890(5) 0.1525(3) 0.8093(3) 0.0623(16) Uani 1 1 d . . . . . H02G H 0.534782 0.123258 0.842651 0.075 Uiso 1 1 calc R . . . . H02H H 0.641538 0.170177 0.832250 0.075 Uiso 1 1 calc R . . . . C026 C 1.0915(6) 0.3461(5) 0.9239(4) 0.0931(18) Uani 1 1 d . U . . . H026 H 1.138348 0.351464 0.885285 0.112 Uiso 1 1 calc R . . . . C027 C 0.5448(6) 0.8608(4) 0.4224(4) 0.0751(18) Uani 1 1 d . . . . . H02I H 0.483704 0.827465 0.429043 0.090 Uiso 1 1 calc R . . . . H02J H 0.578791 0.868348 0.377412 0.090 Uiso 1 1 calc R . . . . C028 C 0.0881(5) 0.7908(4) 0.7910(4) 0.0722(17) Uani 1 1 d . . . . . H02K H 0.065971 0.785595 0.750229 0.108 Uiso 1 1 calc GR . . . . H02L H 0.147883 0.824969 0.780625 0.108 Uiso 1 1 calc GR . . . . H02M H 0.026387 0.812558 0.812834 0.108 Uiso 1 1 calc GR . . . . N029 N 0.8925(6) 0.1790(5) 0.8138(5) 0.109(3) Uani 1 1 d . . . . . C02A C 0.6850(6) 0.5010(5) 0.7085(3) 0.0733(18) Uani 1 1 d . . . . . H5BA H 0.753403 0.513736 0.680675 0.088 Uiso 1 1 calc R . . . . HP H 0.640406 0.476258 0.686323 0.088 Uiso 1 1 calc R . . . . C02B C 0.8542(5) 0.2374(5) 0.8213(4) 0.079(2) Uani 1 1 d . . . . . C02C C 0.2343(6) 0.8443(4) 0.5668(4) 0.0768(19) Uani 1 1 d . . . . . H02N H 0.251029 0.861618 0.519030 0.115 Uiso 1 1 calc GR . . . . H02O H 0.290107 0.860033 0.588193 0.115 Uiso 1 1 calc GR . . . . H02P H 0.163177 0.867630 0.577071 0.115 Uiso 1 1 calc GR . . . . C02D C 0.8018(6) 0.3090(5) 0.8303(4) 0.0766(19) Uani 1 1 d . . . . . H6BA H 0.852446 0.331628 0.850715 0.092 Uiso 1 1 calc R . . . . HQ H 0.736225 0.296652 0.860906 0.092 Uiso 1 1 calc R . . . . C02E C 1.1040(6) 0.0050(4) 0.6737(4) 0.0749(18) Uani 1 1 d . . . . . H02Q H 1.180117 -0.012130 0.666472 0.112 Uiso 1 1 calc GR . . . . H02R H 1.056654 -0.029551 0.664567 0.112 Uiso 1 1 calc GR . . . . H02S H 1.089466 0.004000 0.719525 0.112 Uiso 1 1 calc GR . . . . C02F C 0.8713(6) 0.8884(4) 0.5695(3) 0.0732(13) Uani 1 1 d . U . . . H02T H 0.809418 0.885225 0.547951 0.088 Uiso 0.348(15) 1 calc R . P A 1 H02U H 0.913789 0.883867 0.531638 0.088 Uiso 0.652(15) 1 calc R . P A 2 C02G C 0.3969(7) 0.8929(4) 0.7535(5) 0.092(3) Uani 1 1 d . . . . . H02V H 0.393854 0.875575 0.715236 0.138 Uiso 1 1 calc GR . . . . H02W H 0.413906 0.947062 0.738653 0.138 Uiso 1 1 calc GR . . . . H02X H 0.326435 0.887357 0.778940 0.138 Uiso 1 1 calc GR . . . . C02H C 1.1106(7) 0.2859(5) 0.9927(5) 0.1006(17) Uani 1 1 d . U . . . H02Y H 1.140182 0.311251 1.020932 0.121 Uiso 1 1 calc R . . . . HR H 1.040516 0.265521 1.014117 0.121 Uiso 1 1 calc R . . . . C02J C 1.2916(7) 0.0766(4) 0.7964(5) 0.105(3) Uani 1 1 d . . . . . H02Z H 1.339239 0.085152 0.755923 0.157 Uiso 1 1 calc GR . . . . HS H 1.233412 0.044545 0.795444 0.157 Uiso 1 1 calc GR . . . . HT H 1.333997 0.050325 0.834538 0.157 Uiso 1 1 calc GR . . . . C02K C 0.7109(9) 0.1188(4) 1.0363(6) 0.118(4) Uani 1 1 d . . . . . C02M C 0.4998(8) 0.9406(5) 0.4288(6) 0.118(4) Uani 1 1 d . . . . . H02 H 0.436653 0.959724 0.402486 0.178 Uiso 1 1 calc GR . . . . HU H 0.556378 0.977397 0.412822 0.178 Uiso 1 1 calc GR . . . . HV H 0.478104 0.934884 0.475069 0.178 Uiso 1 1 calc GR . . . . C02Q C 1.1899(8) 0.2195(6) 0.9860(5) 0.1098(18) Uani 1 1 d . U . . . H2BA H 1.152972 0.187324 0.966719 0.132 Uiso 1 1 calc R . . . . HW H 1.252067 0.240996 0.955053 0.132 Uiso 1 1 calc R . . . . C1 C 0.9037(10) 0.0769(7) 1.0936(6) 0.117(3) Uani 1 1 d . . . . . H1 H 0.887051 0.119389 1.109683 0.141 Uiso 1 1 calc R . . . . C2 C 0.8471(11) 0.0742(7) 1.0377(8) 0.145(5) Uani 1 1 d . . . . . H2A H 0.844083 0.019806 1.040027 0.173 Uiso 1 1 calc R . . . . H2B H 0.888889 0.100815 0.996238 0.173 Uiso 1 1 calc R . . . . C0AA C 0.9840(10) 0.0174(8) 1.1252(7) 0.144(5) Uani 1 1 d . . . . . H0AB H 0.964873 -0.032394 1.123554 0.216 Uiso 1 1 calc GR . . . . H0AC H 0.985881 0.015122 1.171211 0.216 Uiso 1 1 calc GR . . . . H0AD H 1.055555 0.029127 1.102253 0.216 Uiso 1 1 calc GR . . . . C4 C 1.2326(9) 0.1691(6) 1.0507(6) 0.1176(19) Uani 1 1 d . U . . . H4A H 1.171574 0.146582 1.082147 0.141 Uiso 1 1 calc R . . . . H4B H 1.271727 0.200020 1.070100 0.141 Uiso 1 1 calc R . . . . C6 C 1.3147(10) 0.1008(7) 1.0364(6) 0.132(3) Uani 1 1 d . U . . . H6A H 1.330823 0.112584 0.988790 0.197 Uiso 1 1 calc GR . . . . H6B H 1.280358 0.051676 1.054036 0.197 Uiso 1 1 calc GR . . . . H6C H 1.382337 0.096952 1.057679 0.197 Uiso 1 1 calc GR . . . . C1AA C 0.9418(12) 0.9496(8) 0.5376(7) 0.051(4) Uani 0.348(15) 1 d . . P A 1 H1AB H 0.951780 0.977820 0.567897 0.076 Uiso 0.348(15) 1 calc GR . P A 1 H1AC H 0.909169 0.984827 0.498209 0.076 Uiso 0.348(15) 1 calc GR . P A 1 H1AD H 1.012378 0.927688 0.524800 0.076 Uiso 0.348(15) 1 calc GR . P A 1 C1AB C 0.7948(10) 0.9481(6) 0.5625(6) 0.079(3) Uani 0.652(15) 1 d . . P A 2 C2AA C 0.6485(9) 0.1010(4) 0.7710(5) 0.122(4) Uani 1 1 d . . . . . C4AA C 0.7530(9) -0.0356(6) 0.7584(6) 0.1100(18) Uani 1 1 d . U . . . H4AB H 0.796092 0.001560 0.763824 0.132 Uiso 1 1 calc R . . . . C3AA C 0.6866(9) 0.0082(6) 0.7128(6) 0.1089(18) Uani 1 1 d . U . . . C3A C 0.6126(14) 0.0550(9) 0.7527(8) 0.1082(19) Uani 0.67(2) 1 d . U . B 2 H3A H 0.537692 0.045992 0.762209 0.130 Uiso 1 1 calc R . . B 2 C5AA C 0.7925(9) -0.0983(7) 0.7988(6) 0.1146(19) Uani 1 1 d . U . . . H5AB H 0.821740 -0.144579 0.828710 0.138 Uiso 1 1 calc R . . . . 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 O001 0.0230(12) 0.0432(15) 0.0316(13) -0.0200(11) 0.0042(9) -0.0044(10) O002 0.0283(12) 0.0351(14) 0.0392(14) -0.0159(11) -0.0076(10) -0.0017(10) O003 0.0337(13) 0.0378(14) 0.0276(12) -0.0173(11) 0.0012(10) 0.0018(10) O004 0.0340(13) 0.0351(14) 0.0300(13) -0.0121(11) -0.0009(10) -0.0087(10) O005 0.0393(14) 0.0363(14) 0.0351(14) -0.0185(11) -0.0104(11) 0.0049(11) O006 0.0312(13) 0.0367(14) 0.0380(14) -0.0167(12) 0.0097(11) -0.0040(11) O007 0.0450(15) 0.0338(14) 0.0293(13) -0.0124(11) 0.0070(11) -0.0047(11) O008 0.0585(18) 0.0365(15) 0.0466(17) -0.0252(13) 0.0152(14) -0.0070(13) O009 0.0423(16) 0.0372(15) 0.0497(17) -0.0182(13) -0.0104(13) 0.0037(12) O00A 0.0370(16) 0.069(2) 0.0381(16) 0.0057(15) 0.0057(12) -0.0032(14) C00B 0.0212(15) 0.0419(19) 0.0249(16) -0.0174(14) -0.0004(12) -0.0073(13) C00C 0.0228(15) 0.0374(18) 0.0283(17) -0.0185(14) 0.0016(12) -0.0058(13) C00D 0.0200(15) 0.0434(19) 0.0265(16) -0.0199(14) -0.0008(12) -0.0051(13) C00E 0.0177(14) 0.0351(17) 0.0272(16) -0.0153(14) 0.0034(12) -0.0060(12) C00F 0.0214(15) 0.0341(18) 0.0270(16) -0.0131(14) -0.0001(12) -0.0004(12) C00G 0.0220(15) 0.0399(19) 0.0324(18) -0.0188(15) 0.0071(13) -0.0136(13) C00H 0.0343(18) 0.0356(19) 0.0242(16) -0.0131(14) -0.0003(13) 0.0007(14) C00I 0.0254(16) 0.0356(18) 0.0238(16) -0.0136(13) 0.0036(12) -0.0054(13) C00J 0.0230(15) 0.0397(19) 0.0290(17) -0.0172(15) 0.0033(12) -0.0086(13) C00K 0.0174(14) 0.0354(18) 0.0282(16) -0.0151(14) 0.0028(12) -0.0032(12) C00L 0.0221(15) 0.0317(17) 0.0299(17) -0.0165(14) 0.0029(12) -0.0062(12) C00M 0.0148(14) 0.0357(18) 0.0310(17) -0.0141(14) -0.0009(12) -0.0042(12) C00N 0.0251(16) 0.045(2) 0.0297(17) -0.0226(15) 0.0010(13) -0.0114(14) C00O 0.0254(16) 0.0336(17) 0.0295(17) -0.0162(14) 0.0019(13) -0.0039(13) C00P 0.0244(16) 0.0361(18) 0.0274(16) -0.0163(14) 0.0013(12) -0.0076(13) C00Q 0.0260(16) 0.043(2) 0.0280(17) -0.0176(15) -0.0010(13) -0.0034(14) C00R 0.0234(16) 0.0408(19) 0.0280(17) -0.0162(15) 0.0015(12) -0.0153(13) C00S 0.0266(17) 0.047(2) 0.0206(15) -0.0123(14) 0.0021(12) -0.0083(14) C00T 0.0214(15) 0.0375(18) 0.0279(16) -0.0168(14) 0.0017(12) -0.0038(13) C00U 0.0294(17) 0.0371(19) 0.0239(16) -0.0133(14) 0.0025(13) -0.0080(14) C00V 0.0239(16) 0.0403(19) 0.0279(17) -0.0132(14) 0.0004(13) -0.0118(13) C00W 0.0257(16) 0.0339(18) 0.0282(17) -0.0151(14) 0.0034(12) -0.0111(13) C00X 0.0177(14) 0.0330(17) 0.0335(18) -0.0174(14) 0.0019(12) -0.0035(12) C00Y 0.0281(17) 0.048(2) 0.0272(17) -0.0132(16) -0.0011(13) -0.0009(15) C00Z 0.0271(17) 0.0377(18) 0.0300(17) -0.0187(15) 0.0036(13) -0.0099(14) C010 0.0244(16) 0.0361(18) 0.0301(17) -0.0131(14) -0.0020(13) -0.0042(13) C011 0.0308(17) 0.0300(17) 0.0338(18) -0.0144(14) 0.0041(14) -0.0059(13) C012 0.0271(16) 0.0370(18) 0.0243(16) -0.0158(14) 0.0032(12) -0.0066(13) C013 0.0302(17) 0.0340(18) 0.0256(17) -0.0129(14) -0.0002(13) -0.0071(13) C014 0.0322(18) 0.043(2) 0.0304(18) -0.0178(16) 0.0015(14) -0.0043(15) C015 0.0327(18) 0.0382(19) 0.0257(17) -0.0127(15) 0.0018(13) -0.0137(15) C016 0.0281(17) 0.043(2) 0.0310(18) -0.0174(16) 0.0032(14) -0.0113(14) C017 0.0294(17) 0.041(2) 0.0293(17) -0.0166(15) -0.0035(13) 0.0014(14) C018 0.0333(18) 0.0360(19) 0.0301(18) -0.0146(15) -0.0012(13) -0.0096(14) C019 0.0367(19) 0.0361(19) 0.037(2) -0.0223(16) 0.0110(15) -0.0121(15) C01A 0.0311(18) 0.051(2) 0.0270(18) -0.0151(16) 0.0024(14) -0.0160(16) C01B 0.0337(19) 0.0360(19) 0.038(2) -0.0166(16) -0.0056(15) -0.0006(15) C01C 0.044(2) 0.036(2) 0.0325(19) -0.0175(16) 0.0032(15) -0.0102(16) C01D 0.0306(18) 0.037(2) 0.039(2) -0.0157(16) -0.0014(14) 0.0007(14) C01E 0.0295(17) 0.046(2) 0.0339(19) -0.0261(16) 0.0067(14) -0.0146(15) C01F 0.0223(16) 0.049(2) 0.0324(19) -0.0083(16) 0.0006(13) -0.0102(15) C01G 0.0296(17) 0.043(2) 0.0306(18) -0.0136(16) 0.0002(14) -0.0102(15) C01H 0.0268(18) 0.042(2) 0.047(2) -0.0117(18) -0.0062(15) -0.0069(15) C01I 0.0334(19) 0.0346(19) 0.044(2) -0.0181(17) 0.0064(15) -0.0051(15) C01J 0.034(2) 0.044(2) 0.047(2) -0.0245(19) 0.0070(16) -0.0055(16) C01K 0.0291(18) 0.039(2) 0.040(2) -0.0158(16) -0.0078(14) -0.0019(14) C01L 0.0287(18) 0.059(3) 0.0261(18) -0.0131(17) 0.0011(14) -0.0141(16) C01M 0.037(2) 0.040(2) 0.040(2) -0.0121(17) -0.0069(16) 0.0027(16) C01N 0.040(2) 0.043(2) 0.040(2) -0.0182(18) 0.0068(16) -0.0059(17) C01O 0.045(2) 0.038(2) 0.036(2) -0.0175(17) 0.0011(16) -0.0038(16) C01P 0.056(3) 0.038(2) 0.036(2) -0.0155(17) 0.0003(18) -0.0016(18) N01Q 0.073(3) 0.106(5) 0.058(3) -0.036(3) -0.004(2) -0.016(3) C01R 0.038(2) 0.037(2) 0.054(3) -0.0211(19) -0.0009(17) -0.0045(16) C01S 0.033(2) 0.040(2) 0.054(3) -0.0104(19) 0.0023(17) 0.0024(16) C01T 0.046(2) 0.042(2) 0.052(3) -0.022(2) 0.0048(19) -0.0025(18) C01U 0.041(2) 0.042(2) 0.059(3) -0.012(2) -0.0015(19) 0.0045(18) C01V 0.043(2) 0.050(2) 0.056(3) -0.029(2) -0.0135(19) 0.0091(18) C01W 0.057(3) 0.040(2) 0.049(3) -0.0132(19) 0.007(2) 0.0057(19) C01X 0.053(3) 0.096(5) 0.040(3) -0.028(3) -0.002(2) -0.025(3) C01Y 0.097(3) 0.056(2) 0.055(2) -0.005(2) -0.005(2) -0.034(2) C01Z 0.048(3) 0.048(3) 0.065(3) -0.030(2) -0.002(2) 0.010(2) C020 0.062(3) 0.054(3) 0.054(3) -0.027(2) -0.021(2) 0.021(2) C021 0.060(3) 0.034(2) 0.088(4) -0.020(2) -0.012(3) -0.001(2) C022 0.057(3) 0.103(5) 0.050(3) -0.042(3) 0.019(2) -0.035(3) C023 0.053(3) 0.093(4) 0.042(2) -0.037(3) 0.008(2) -0.030(3) C024 0.057(3) 0.042(3) 0.104(5) 0.000(3) -0.035(3) -0.004(2) C025 0.087(4) 0.033(2) 0.061(3) -0.020(2) 0.034(3) -0.001(2) C026 0.083(3) 0.075(3) 0.087(3) 0.005(3) 0.029(3) 0.016(3) C027 0.065(4) 0.059(3) 0.084(4) -0.002(3) -0.014(3) 0.019(3) C028 0.066(3) 0.050(3) 0.099(5) -0.026(3) -0.018(3) 0.024(3) N029 0.086(5) 0.115(6) 0.126(6) -0.046(5) 0.035(4) -0.022(4) C02A 0.077(4) 0.112(6) 0.037(3) -0.030(3) 0.001(2) -0.020(4) C02B 0.054(3) 0.104(6) 0.086(5) -0.044(4) 0.024(3) -0.020(3) C02C 0.081(4) 0.049(3) 0.093(5) -0.021(3) 0.014(4) 0.006(3) C02D 0.070(4) 0.108(6) 0.067(4) -0.049(4) 0.006(3) -0.019(4) C02E 0.067(4) 0.054(3) 0.102(5) -0.028(3) -0.007(3) 0.015(3) C02F 0.099(3) 0.059(2) 0.057(2) -0.003(2) -0.006(2) -0.035(2) C02G 0.092(5) 0.042(3) 0.133(7) -0.015(4) -0.029(5) 0.017(3) C02H 0.090(3) 0.082(3) 0.096(3) 0.005(2) 0.025(2) 0.013(2) C02J 0.074(4) 0.058(4) 0.141(8) 0.012(4) 0.002(5) 0.023(3) C02K 0.160(8) 0.046(3) 0.179(9) -0.061(5) -0.125(8) 0.044(4) C02M 0.098(6) 0.069(5) 0.149(9) 0.007(5) -0.014(6) 0.040(4) C02Q 0.099(3) 0.090(3) 0.106(3) 0.004(3) 0.018(3) 0.009(2) C1 0.127(8) 0.120(8) 0.114(8) -0.051(7) -0.031(6) 0.015(6) C2 0.173(11) 0.082(6) 0.197(13) -0.051(7) -0.097(10) 0.013(7) C0AA 0.129(9) 0.133(10) 0.148(11) -0.003(8) -0.060(8) -0.003(8) C4 0.107(3) 0.097(3) 0.114(3) 0.003(3) 0.015(3) 0.008(3) C6 0.117(4) 0.110(4) 0.134(5) 0.000(4) 0.010(4) 0.009(4) C1AA 0.061(9) 0.041(7) 0.044(7) 0.004(5) -0.014(6) -0.028(6) C1AB 0.093(8) 0.054(5) 0.085(7) -0.015(5) -0.009(6) 0.000(5) C2AA 0.200(10) 0.037(3) 0.118(6) -0.039(4) 0.112(7) -0.031(4) C4AA 0.118(4) 0.094(4) 0.121(5) -0.036(3) -0.008(3) -0.012(3) C3AA 0.117(4) 0.093(4) 0.120(5) -0.037(3) -0.006(3) -0.011(3) C3A 0.117(4) 0.092(4) 0.119(5) -0.038(3) -0.006(3) -0.010(3) C5AA 0.121(4) 0.096(4) 0.126(5) -0.036(3) -0.006(4) -0.008(3) 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' N N 0.0311 0.0180 '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 C00D O001 C00Q 117.3(3) C00M O002 C01D 118.5(3) C00L O003 C010 117.9(3) C00U O004 C018 116.6(3) C00F O005 C01B 118.3(3) C00C O006 C01I 118.3(3) C015 O007 C01O 117.5(3) C019 O008 C025 116.6(4) C00H O009 C020 118.5(4) C026 O00A C01F 119.8(4) C00C C00B C00P 119.4(3) C00C C00B C00T 121.7(3) C00P C00B C00T 118.7(3) O006 C00C C00Z 122.9(3) C00B C00C O006 116.8(3) C00B C00C C00Z 120.2(3) O001 C00D C00N 116.6(3) O001 C00D C00P 123.2(3) C00P C00D C00N 120.2(3) C00F C00E C00T 121.2(3) C00F C00E C00X 119.0(3) C00X C00E C00T 119.6(3) O005 C00F C00E 116.5(3) O005 C00F C00O 123.5(3) C00E C00F C00O 120.0(3) C00J C00G C019 118.0(3) C00J C00G C01E 120.8(4) C019 C00G C01E 121.2(3) O009 C00H C00Y 123.5(4) O009 C00H C012 116.9(3) C012 C00H C00Y 119.6(4) C00U C00I H00I 119.5 C012 C00I H00I 119.5 C012 C00I C00U 120.9(3) C00G C00J H00J 119.3 C00L C00J C00G 121.3(4) C00L C00J H00J 119.3 C00M C00K C00O 118.4(3) C00M C00K C00V 120.2(3) C00O C00K C00V 121.3(3) O003 C00L C00J 124.5(3) O003 C00L C00W 115.3(3) C00J C00L C00W 120.2(3) O002 C00M C00K 116.1(3) O002 C00M C00X 123.3(3) C00X C00M C00K 120.5(3) C00D C00N C01E 120.4(3) C00Z C00N C00D 118.8(3) C00Z C00N C01E 120.8(4) C00F C00O C00K 121.1(3) C00F C00O H00O 119.5 C00K C00O H00O 119.5 C00B C00P C00D 120.8(3) C00B C00P H00P 119.6 C00D C00P H00P 119.6 O001 C00Q H00A 110.0 O001 C00Q H00B 110.0 O001 C00Q C014 108.4(3) H00A C00Q H00B 108.4 C014 C00Q H00A 110.0 C014 C00Q H00B 110.0 C015 C00R C00V 120.0(3) C01G C00R C00V 121.2(3) C01G C00R C015 118.7(3) C00U C00S C01L 121.0(4) C00Y C00S C00U 118.5(3) C00Y C00S C01L 120.2(4) C00B C00T H00C 110.1 C00B C00T H00D 110.1 C00E C00T C00B 107.9(3) C00E C00T H00C 110.1 C00E C00T H00D 110.1 H00C C00T H00D 108.4 O004 C00U C00I 123.5(3) O004 C00U C00S 116.3(3) C00I C00U C00S 120.2(4) C00K C00V C00R 113.9(3) C00K C00V H00E 108.8 C00K C00V H00F 108.8 C00R C00V H00E 108.8 C00R C00V H00F 108.8 H00E C00V H00F 107.7 C00L C00W C013 121.1(3) C011 C00W C00L 118.7(3) C011 C00W C013 120.2(3) C00E C00X H00X 119.5 C00M C00X C00E 120.9(3) C00M C00X H00X 119.5 C00H C00Y H00Y 119.4 C00S C00Y C00H 121.2(4) C00S C00Y H00Y 119.4 C00C C00Z H00Z 119.7 C00N C00Z C00C 120.7(3) C00N C00Z H00Z 119.7 O003 C010 H01A 110.1 O003 C010 H01B 110.1 O003 C010 C017 107.9(3) H01A C010 H01B 108.4 C017 C010 H01A 110.1 C017 C010 H01B 110.1 C00W C011 H011 119.4 C019 C011 C00W 121.2(4) C019 C011 H011 119.4 C00H C012 C013 121.2(3) C00I C012 C00H 119.5(3) C00I C012 C013 119.2(3) C00W C013 C012 110.8(3) C00W C013 H01C 109.5 C00W C013 H01D 109.5 C012 C013 H01C 109.5 C012 C013 H01D 109.5 H01C C013 H01D 108.1 C00Q C014 H01E 109.3 C00Q C014 H01F 109.3 C00Q C014 C01N 111.5(3) H01E C014 H01F 108.0 C01N C014 H01E 109.3 C01N C014 H01F 109.3 O007 C015 C00R 115.8(3) O007 C015 C016 123.8(4) C016 C015 C00R 120.4(4) C015 C016 H016 119.5 C015 C016 C01A 121.0(4) C01A C016 H016 119.5 C010 C017 H01G 109.2 C010 C017 H01H 109.2 C010 C017 C01K 111.8(3) H01G C017 H01H 107.9 C01K C017 H01G 109.2 C01K C017 H01H 109.2 O004 C018 H01I 109.9 O004 C018 H01J 109.9 O004 C018 C01C 108.8(3) H01I C018 H01J 108.3 C01C C018 H01I 109.9 C01C C018 H01J 109.9 O008 C019 C00G 115.6(3) O008 C019 C011 123.8(4) C011 C019 C00G 120.6(3) C016 C01A C01L 120.3(4) C01F C01A C016 118.6(3) C01F C01A C01L 121.0(4) O005 C01B H01K 110.1 O005 C01B H01L 110.1 O005 C01B C01M 108.1(3) H01K C01B H01L 108.4 C01M C01B H01K 110.1 C01M C01B H01L 110.1 C018 C01C H01M 109.3 C018 C01C H01N 109.3 C018 C01C C01R 111.7(3) H01M C01C H01N 107.9 C01R C01C H01M 109.3 C01R C01C H01N 109.3 O002 C01D H01O 110.1 O002 C01D H01P 110.1 O002 C01D C01H 108.1(3) H01O C01D H01P 108.4 C01H C01D H01O 110.1 C01H C01D H01P 110.1 C00G C01E C00N 113.2(3) C00G C01E H01Q 108.9 C00G C01E H01R 108.9 C00N C01E H01Q 108.9 C00N C01E H01R 108.9 H01Q C01E H01R 107.7 O00A C01F C01A 116.4(3) O00A C01F C01G 123.2(4) C01A C01F C01G 120.3(4) C00R C01G C01F 121.0(4) C00R C01G H01S 119.5 C01F C01G H01S 119.5 C01D C01H H01T 109.0 C01D C01H H01U 109.0 H01T C01H H01U 107.8 C01S C01H C01D 112.8(4) C01S C01H H01T 109.0 C01S C01H H01U 109.0 O006 C01I H01V 110.1 O006 C01I H01W 110.1 O006 C01I C01J 107.8(3) H01V C01I H01W 108.5 C01J C01I H01V 110.1 C01J C01I H01W 110.1 C01I C01J H01X 109.3 C01I C01J H01Y 109.3 C01I C01J C01T 111.6(3) H01X C01J H01Y 108.0 C01T C01J H01X 109.3 C01T C01J H01Y 109.3 C017 C01K H01Z 108.9 C017 C01K H 108.9 C017 C01K C01V 113.6(4) H01Z C01K H 107.7 C01V C01K H01Z 108.9 C01V C01K H 108.9 C00S C01L H01 109.7 C00S C01L HA 109.7 C01A C01L C00S 109.8(3) C01A C01L H01 109.7 C01A C01L HA 109.7 H01 C01L HA 108.2 C01B C01M H0AA 109.1 C01B C01M HB 109.1 C01B C01M C01U 112.7(4) H0AA C01M HB 107.8 C01U C01M H0AA 109.1 C01U C01M HB 109.1 C014 C01N H1AA 109.0 C014 C01N HC 109.0 H1AA C01N HC 107.8 C01W C01N C014 113.1(4) C01W C01N H1AA 109.0 C01W C01N HC 109.0 O007 C01O H2AA 110.2 O007 C01O HD 110.2 O007 C01O C01P 107.8(3) H2AA C01O HD 108.5 C01P C01O H2AA 110.2 C01P C01O HD 110.2 C01O C01P H3AA 108.6 C01O C01P HE 108.6 C01O C01P C01Y 114.9(4) H3AA C01P HE 107.5 C01Y C01P H3AA 108.6 C01Y C01P HE 108.6 C01C C01R H4AA 109.0 C01C C01R HF 109.0 C01C C01R C021 113.1(4) H4AA C01R HF 107.8 C021 C01R H4AA 109.0 C021 C01R HF 109.0 C01H C01S H5AA 108.6 C01H C01S HG 108.6 C01H C01S C024 114.7(5) H5AA C01S HG 107.6 C024 C01S H5AA 108.6 C024 C01S HG 108.6 C01J C01T H6AA 108.9 C01J C01T HH 108.9 H6AA C01T HH 107.7 C01Z C01T C01J 113.3(4) C01Z C01T H6AA 108.9 C01Z C01T HH 108.9 C01M C01U H7AA 109.0 C01M C01U HI 109.0 H7AA C01U HI 107.8 C027 C01U C01M 112.7(5) C027 C01U H7AA 109.0 C027 C01U HI 109.0 C01K C01V H8AA 109.0 C01K C01V HJ 109.0 H8AA C01V HJ 107.8 C028 C01V C01K 112.9(4) C028 C01V H8AA 109.0 C028 C01V HJ 109.0 C01N C01W H9AA 109.1 C01N C01W HK 109.1 C01N C01W C02C 112.5(4) H9AA C01W HK 107.8 C02C C01W H9AA 109.1 C02C C01W HK 109.1 N01Q C01X C02A 178.0(6) C01P C01Y H0BA 108.7 C01P C01Y HL 108.7 H0BA C01Y HL 107.6 C02F C01Y C01P 114.4(6) C02F C01Y H0BA 108.7 C02F C01Y HL 108.7 C01T C01Z H1BA 109.1 C01T C01Z HM 109.1 C01T C01Z C02E 112.4(5) H1BA C01Z HM 107.8 C02E C01Z H1BA 109.1 C02E C01Z HM 109.1 O009 C020 H02A 110.5 O009 C020 H02B 110.5 O009 C020 C02K 106.2(5) H02A C020 H02B 108.7 C02K C020 H02A 110.5 C02K C020 H02B 110.5 C01R C021 H02C 109.1 C01R C021 H02D 109.1 C01R C021 C02G 112.6(5) H02C C021 H02D 107.8 C02G C021 H02C 109.1 C02G C021 H02D 109.1 H3BA C022 HN 107.8 C023 C022 H3BA 109.1 C023 C022 HN 109.1 C023 C022 C02D 112.5(5) C02D C022 H3BA 109.1 C02D C022 HN 109.1 C022 C023 H4BA 109.5 C022 C023 HO 109.5 H4BA C023 HO 108.1 C02A C023 C022 110.6(5) C02A C023 H4BA 109.5 C02A C023 HO 109.5 C01S C024 H02E 108.4 C01S C024 H02F 108.4 H02E C024 H02F 107.4 C02J C024 C01S 115.6(7) C02J C024 H02E 108.4 C02J C024 H02F 108.4 O008 C025 H02G 110.2 O008 C025 H02H 110.2 O008 C025 C2AA 107.8(6) H02G C025 H02H 108.5 C2AA C025 H02G 110.2 C2AA C025 H02H 110.2 O00A C026 H026 125.2 O00A C026 C02H 109.6(6) C02H C026 H026 125.2 C01U C027 H02I 109.2 C01U C027 H02J 109.2 C01U C027 C02M 112.2(7) H02I C027 H02J 107.9 C02M C027 H02I 109.2 C02M C027 H02J 109.2 C01V C028 H02K 109.5 C01V C028 H02L 109.5 C01V C028 H02M 109.5 H02K C028 H02L 109.5 H02K C028 H02M 109.5 H02L C028 H02M 109.5 C01X C02A C023 115.5(5) C01X C02A H5BA 108.4 C01X C02A HP 108.4 C023 C02A H5BA 108.4 C023 C02A HP 108.4 H5BA C02A HP 107.5 N029 C02B C02D 177.5(8) C01W C02C H02N 109.5 C01W C02C H02O 109.5 C01W C02C H02P 109.5 H02N C02C H02O 109.5 H02N C02C H02P 109.5 H02O C02C H02P 109.5 C022 C02D H6BA 109.1 C022 C02D HQ 109.1 C02B C02D C022 112.4(6) C02B C02D H6BA 109.1 C02B C02D HQ 109.1 H6BA C02D HQ 107.8 C01Z C02E H02Q 109.5 C01Z C02E H02R 109.5 C01Z C02E H02S 109.5 H02Q C02E H02R 109.5 H02Q C02E H02S 109.5 H02R C02E H02S 109.5 C01Y C02F H02T 118.4 C01Y C02F H02U 119.0 C1AA C02F C01Y 123.2(8) C1AA C02F H02T 118.4 C1AB C02F C01Y 122.1(8) C1AB C02F H02U 119.0 C021 C02G H02V 109.5 C021 C02G H02W 109.5 C021 C02G H02X 109.5 H02V C02G H02W 109.5 H02V C02G H02X 109.5 H02W C02G H02X 109.5 C026 C02H H02Y 109.5 C026 C02H HR 109.5 H02Y C02H HR 108.1 C02Q C02H C026 110.6(8) C02Q C02H H02Y 109.5 C02Q C02H HR 109.5 C024 C02J H02Z 109.5 C024 C02J HS 109.5 C024 C02J HT 109.5 H02Z C02J HS 109.5 H02Z C02J HT 109.5 HS C02J HT 109.5 C020 C02K C2 98.3(7) C027 C02M H02 109.5 C027 C02M HU 109.5 C027 C02M HV 109.5 H02 C02M HU 109.5 H02 C02M HV 109.5 HU C02M HV 109.5 C02H C02Q H2BA 108.9 C02H C02Q HW 108.9 H2BA C02Q HW 107.7 C4 C02Q C02H 113.4(10) C4 C02Q H2BA 108.9 C4 C02Q HW 108.9 C2 C1 H1 118.8 C0AA C1 H1 118.8 C0AA C1 C2 122.5(11) C02K C2 H2A 109.1 C02K C2 H2B 109.1 C1 C2 C02K 112.5(11) C1 C2 H2A 109.1 C1 C2 H2B 109.1 H2A C2 H2B 107.8 C1 C0AA H0AB 109.5 C1 C0AA H0AC 109.5 C1 C0AA H0AD 109.5 H0AB C0AA H0AC 109.5 H0AB C0AA H0AD 109.5 H0AC C0AA H0AD 109.5 C02Q C4 H4A 110.1 C02Q C4 H4B 110.1 C02Q C4 C6 108.1(10) H4A C4 H4B 108.4 C6 C4 H4A 110.1 C6 C4 H4B 110.1 C4 C6 H6A 109.5 C4 C6 H6B 109.5 C4 C6 H6C 109.5 H6A C6 H6B 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C02F C1AA H1AB 109.5 C02F C1AA H1AC 109.5 C02F C1AA H1AD 109.5 H1AB C1AA H1AC 109.5 H1AB C1AA H1AD 109.5 H1AC C1AA H1AD 109.5 C3A C2AA C025 128.5(12) C3AA C4AA H4AB 101.9 C5AA C4AA H4AB 101.9 C5AA C4AA C3AA 156.2(12) C4AA C3AA C3A 101.9(11) C2AA C3A C3AA 121.2(14) C2AA C3A H3A 119.4 C3AA C3A H3A 119.4 C4AA C5AA H5AB 180.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O001 C00D 1.376(4) O001 C00Q 1.435(5) O002 C00M 1.378(4) O002 C01D 1.414(5) O003 C00L 1.379(4) O003 C010 1.421(5) O004 C00U 1.374(5) O004 C018 1.427(5) O005 C00F 1.381(4) O005 C01B 1.422(5) O006 C00C 1.386(4) O006 C01I 1.415(5) O007 C015 1.378(5) O007 C01O 1.423(5) O008 C019 1.379(5) O008 C025 1.424(7) O009 C00H 1.376(5) O009 C020 1.424(6) O00A C01F 1.374(5) O00A C026 1.373(8) C00B C00C 1.377(5) C00B C00P 1.393(5) C00B C00T 1.529(4) C00C C00Z 1.411(5) C00D C00N 1.399(6) C00D C00P 1.398(5) C00E C00F 1.390(5) C00E C00T 1.515(5) C00E C00X 1.391(5) C00F C00O 1.393(5) C00G C00J 1.398(5) C00G C019 1.406(6) C00G C01E 1.511(5) C00H C00Y 1.410(6) C00H C012 1.393(5) C00I H00I 0.9300 C00I C00U 1.400(5) C00I C012 1.386(5) C00J H00J 0.9300 C00J C00L 1.394(5) C00K C00M 1.392(5) C00K C00O 1.395(5) C00K C00V 1.521(5) C00L C00W 1.400(5) C00M C00X 1.385(5) C00N C00Z 1.390(5) C00N C01E 1.514(5) C00O H00O 0.9300 C00P H00P 0.9300 C00Q H00A 0.9700 C00Q H00B 0.9700 C00Q C014 1.505(5) C00R C00V 1.524(5) C00R C015 1.394(5) C00R C01G 1.383(6) C00S C00U 1.403(5) C00S C00Y 1.392(6) C00S C01L 1.523(5) C00T H00C 0.9700 C00T H00D 0.9700 C00V H00E 0.9700 C00V H00F 0.9700 C00W C011 1.393(5) C00W C013 1.514(5) C00X H00X 0.9300 C00Y H00Y 0.9300 C00Z H00Z 0.9300 C010 H01A 0.9700 C010 H01B 0.9700 C010 C017 1.512(5) C011 H011 0.9300 C011 C019 1.387(5) C012 C013 1.522(5) C013 H01C 0.9700 C013 H01D 0.9700 C014 H01E 0.9700 C014 H01F 0.9700 C014 C01N 1.517(6) C015 C016 1.392(5) C016 H016 0.9300 C016 C01A 1.398(6) C017 H01G 0.9700 C017 H01H 0.9700 C017 C01K 1.520(5) C018 H01I 0.9700 C018 H01J 0.9700 C018 C01C 1.507(5) C01A C01F 1.386(6) C01A C01L 1.521(5) C01B H01K 0.9700 C01B H01L 0.9700 C01B C01M 1.505(5) C01C H01M 0.9700 C01C H01N 0.9700 C01C C01R 1.515(6) C01D H01O 0.9700 C01D H01P 0.9700 C01D C01H 1.514(6) C01E H01Q 0.9700 C01E H01R 0.9700 C01F C01G 1.404(5) C01G H01S 0.9300 C01H H01T 0.9700 C01H H01U 0.9700 C01H C01S 1.503(6) C01I H01V 0.9700 C01I H01W 0.9700 C01I C01J 1.510(5) C01J H01X 0.9700 C01J H01Y 0.9700 C01J C01T 1.527(7) C01K H01Z 0.9700 C01K H 0.9700 C01K C01V 1.527(6) C01L H01 0.9700 C01L HA 0.9700 C01M H0AA 0.9700 C01M HB 0.9700 C01M C01U 1.518(6) C01N H1AA 0.9700 C01N HC 0.9700 C01N C01W 1.513(6) C01O H2AA 0.9700 C01O HD 0.9700 C01O C01P 1.511(6) C01P H3AA 0.9700 C01P HE 0.9700 C01P C01Y 1.516(7) N01Q C01X 1.124(9) C01R H4AA 0.9700 C01R HF 0.9700 C01R C021 1.520(6) C01S H5AA 0.9700 C01S HG 0.9700 C01S C024 1.506(7) C01T H6AA 0.9700 C01T HH 0.9700 C01T C01Z 1.526(6) C01U H7AA 0.9700 C01U HI 0.9700 C01U C027 1.518(8) C01V H8AA 0.9700 C01V HJ 0.9700 C01V C028 1.510(7) C01W H9AA 0.9700 C01W HK 0.9700 C01W C02C 1.521(7) C01X C02A 1.482(11) C01Y H0BA 0.9700 C01Y HL 0.9700 C01Y C02F 1.490(9) C01Z H1BA 0.9700 C01Z HM 0.9700 C01Z C02E 1.534(8) C020 H02A 0.9700 C020 H02B 0.9700 C020 C02K 1.526(10) C021 H02C 0.9700 C021 H02D 0.9700 C021 C02G 1.527(9) C022 H3BA 0.9700 C022 HN 0.9700 C022 C023 1.502(9) C022 C02D 1.510(10) C023 H4BA 0.9700 C023 HO 0.9700 C023 C02A 1.489(9) C024 H02E 0.9700 C024 H02F 0.9700 C024 C02J 1.467(10) C025 H02G 0.9700 C025 H02H 0.9700 C025 C2AA 1.511(7) C026 H026 0.9300 C026 C02H 1.526(11) C027 H02I 0.9700 C027 H02J 0.9700 C027 C02M 1.532(11) C028 H02K 0.9600 C028 H02L 0.9600 C028 H02M 0.9600 N029 C02B 1.160(11) C02A H5BA 0.9700 C02A HP 0.9700 C02B C02D 1.444(11) C02C H02N 0.9600 C02C H02O 0.9600 C02C H02P 0.9600 C02D H6BA 0.9700 C02D HQ 0.9700 C02E H02Q 0.9600 C02E H02R 0.9600 C02E H02S 0.9600 C02F H02T 0.9300 C02F H02U 0.9300 C02F C1AA 1.410(13) C02F C1AB 1.331(13) C02G H02V 0.9600 C02G H02W 0.9600 C02G H02X 0.9600 C02H H02Y 0.9700 C02H HR 0.9700 C02H C02Q 1.496(12) C02J H02Z 0.9600 C02J HS 0.9600 C02J HT 0.9600 C02K C2 1.765(15) C02M H02 0.9600 C02M HU 0.9600 C02M HV 0.9600 C02Q H2BA 0.9700 C02Q HW 0.9700 C02Q C4 1.483(13) C1 H1 0.9300 C1 C2 1.438(15) C1 C0AA 1.415(14) C2 H2A 0.9700 C2 H2B 0.9700 C0AA H0AB 0.9600 C0AA H0AC 0.9600 C0AA H0AD 0.9600 C4 H4A 0.9700 C4 H4B 0.9700 C4 C6 1.595(14) C6 H6A 0.9600 C6 H6B 0.9600 C6 H6C 0.9600 C1AA H1AB 0.9600 C1AA H1AC 0.9600 C1AA H1AD 0.9600 C2AA C3A 1.154(18) C4AA H4AB 0.9300 C4AA C3AA 1.317(14) C4AA C5AA 1.257(15) C3AA C3A 1.548(18) C3A H3A 0.9300 C5AA H5AB 0.9300 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 1 0.500 0.000 1.000 51.2 14.6 2 0.476 0.157 0.371 34.2 0.0 3 0.524 0.843 0.629 34.2 0.0