#------------------------------------------------------------------------------ #$Date: 2019-11-08 02:00:16 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224645 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/32/7123231.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_7123231 loop_ _publ_author_name 'Hou, Caixia' 'Rohr, J\"urgen' 'Parkin, Sean' 'Tsodikov, Oleg V.' _publ_section_title ; How mithramycin stereochemistry dictates its structure and DNA binding function. ; _journal_issue 5 _journal_name_full MedChemComm _journal_page_first 735 _journal_page_last 741 _journal_paper_doi 10.1039/c9md00100j _journal_volume 10 _journal_year 2019 _chemical_absolute_configuration unk _chemical_formula_moiety 'C416 H544 B8 O197 Zn4, 60(O)' _chemical_formula_sum 'C416 H544 B8 O257 Zn4' _chemical_formula_weight 10004.44 _chemical_name_systematic mtm-B-Zn2+ _space_group_crystal_system orthorhombic _space_group_IT_number 23 _space_group_name_Hall 'I 2 2' _space_group_name_H-M_alt 'I 2 2 2' _symmetry_space_group_name_Hall 'I 2 2' _symmetry_space_group_name_H-M 'I 2 2 2' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-02-12 deposited with the CCDC. 2019-03-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 18.7382(5) _cell_length_b 28.3032(8) _cell_length_c 31.3664(7) _cell_measurement_reflns_used 9305 _cell_measurement_temperature 90.0(2) _cell_measurement_theta_max 58.49 _cell_measurement_theta_min 2.75 _cell_volume 16635.2(7) _computing_cell_refinement 'APEX2 (Bruker-AXS, 2006)' _computing_data_collection 'APEX2 (Bruker-AXS, 2006)' _computing_data_reduction 'APEX2 (Bruker-AXS, 2006)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _diffrn_ambient_temperature 90.0(2) _diffrn_detector_area_resol_mean 5.6 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker X8 Proteum diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0783 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 167676 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.485 _diffrn_reflns_theta_min 2.747 _diffrn_source 'fine-focus rotating anode' _exptl_absorpt_coefficient_mu 0.850 _exptl_absorpt_correction_T_max 0.929 _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Krause et al., 2015)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 0.999 _exptl_crystal_description block _exptl_crystal_F_000 5256 _exptl_crystal_recrystallization_method 'Hanging drop' _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.543 _refine_diff_density_min -0.444 _refine_diff_density_rms 0.055 _refine_ls_abs_structure_details ; Flack 'x' determined using 4582 quotients [(I+)-(I-)]/[(I+)+(I-)] [Parsons, Flack and Wagner (2013)]. ; _refine_ls_abs_structure_Flack 0.030(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 859 _refine_ls_number_reflns 15202 _refine_ls_number_restraints 51 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0693 _refine_ls_R_factor_gt 0.0508 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+0.4945P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1413 _refine_ls_wR_factor_ref 0.1590 _reflns_Friedel_coverage 0.854 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.989 _reflns_number_gt 12093 _reflns_number_total 15202 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9md00100j1.cif _cod_data_source_block x15261xsq _cod_depositor_comments 'Adding full bibliography for 7123230--7123231.cif.' _cod_database_code 7123231 _shelx_shelxl_version_number 2018/3 _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_min 0.876 _shelx_estimated_absorpt_t_max 0.920 _exptl_absorpt_special_details ; In addition to absorption, multi-scan techniques also correct other slowly varying changes in scale factor over reciprocal space, such as those caused by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, crystal longer than the x-ray beam cross section, absorption by the crystal mount etc. These account, by and large, for much of the difference between estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. ; _shelx_res_file ; TITL x15261 in I222 x15261xsq.res created by SHELXL-2018/3 at 09:32:06 on 12-Feb-2019 CELL 1.54178 18.7382 28.3032 31.3664 90.000 90.000 90.000 ZERR 1 0.0005 0.0008 0.0007 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SFAC C H O Zn B UNIT 416 544 257 4 8 TEMP -183 SIZE 0.16 0.15 0.10 REM COLR yellow REM FORM block REM Reflections obscured by the beamstop. OMIT 0 1 1 OMIT 0 0 2 REM Occupancy of O4 refined to about a tenth or so, but subsequently fixed REM at 0.125 for the sake of convenience. REM The atom count on the UNIT line includes hydrogens on the water hydrogens REM O1w - O9w (O1w is on a 2-fold), and on the presumed partial occupancy atom REM O4, which we have modelled as a water molecule. REM There are additional regions ('voids') for which no discrete model could REM be assigned. The SWAT approximation was intended to take those regions REM into account. Since these regions probably contain disordered water, the REM SQUEEZE routine in Platon was used to account for the missing electron REM density. The SWAT instruction was then removed from the refinement. It REM is worth noting that with a structure of this complexity, it is not in REM the least surprising that the model has an incomplete solvent model. L.S. 12 BOND $H SADI 0.020 C8 O10 C8 O10' LIST 4 ACTA CONF HTAB FMAP 2 PLAN 10 ABIN WGHT 0.105900 0.494500 FVAR 0.15534 0.50902 ZN1 4 0.500000 0.429613 0.500000 10.50000 0.04577 0.05782 = 0.03854 0.00000 0.00069 0.00000 O1 3 0.578540 0.433854 0.457041 11.00000 0.04111 0.06702 = 0.03373 -0.00426 -0.00300 -0.00330 O2 3 0.434894 0.453604 0.453823 11.00000 0.04234 0.05506 = 0.03059 -0.00286 0.00221 0.00052 O3 3 0.500000 0.358019 0.500000 10.50000 0.09261 0.05415 = 0.06479 0.00000 0.00144 0.00000 O4 3 0.500000 0.500000 0.500000 10.12500 0.05176 0.12269 = 0.03662 0.00000 0.00000 0.00000 O5 3 0.305341 0.477363 0.445987 11.00000 0.04490 0.06244 = 0.03829 -0.00482 0.00311 -0.00002 AFIX 147 H5A 2 0.345445 0.478135 0.457934 11.00000 -1.50000 AFIX 0 O6 3 0.732580 0.404975 0.319886 11.00000 0.04454 0.05924 = 0.04866 -0.00548 0.00708 0.00107 O7 3 0.693039 0.340781 0.261167 11.00000 0.10647 0.07133 = 0.04145 -0.01012 0.01604 -0.01031 O8 3 0.558652 0.298128 0.299383 11.00000 0.03940 0.09977 = 0.05218 -0.02746 0.00154 0.00466 O9 3 0.594520 0.240215 0.251635 11.00000 0.03833 0.14121 = 0.06801 -0.05539 -0.00487 0.01273 C1 1 0.638879 0.408161 0.396605 11.00000 0.04578 0.05478 = 0.02821 0.00250 -0.00057 0.00649 AFIX 13 H1A 2 0.673424 0.434512 0.391588 11.00000 -1.20000 AFIX 0 C2 1 0.571966 0.427612 0.417442 11.00000 0.04632 0.05025 = 0.03087 0.00217 0.00135 -0.00090 C3 1 0.509029 0.436010 0.393715 11.00000 0.04541 0.04923 = 0.02945 0.00096 0.00062 -0.00297 C4 1 0.443113 0.448445 0.412871 11.00000 0.04795 0.04491 = 0.03147 0.00220 -0.00005 -0.00068 C5 1 0.380997 0.456316 0.386757 11.00000 0.04910 0.04809 = 0.03385 -0.00021 0.00215 0.00397 C6 1 0.314188 0.471113 0.403301 11.00000 0.04943 0.04602 = 0.03860 -0.00184 0.00032 -0.00074 C7 1 0.254299 0.479396 0.377913 11.00000 0.04878 0.05087 = 0.04871 -0.00500 -0.00002 0.00487 C8 1 0.262057 0.472901 0.333654 11.00000 0.05037 0.05734 = 0.04613 -0.00046 -0.01026 0.00550 C9 1 0.326096 0.458618 0.315944 11.00000 0.05790 0.06431 = 0.03693 -0.00326 -0.00021 0.01326 AFIX 43 H9A 2 0.329188 0.453882 0.286017 11.00000 -1.20000 AFIX 0 C10 1 0.386449 0.451011 0.341331 11.00000 0.05055 0.05214 = 0.03883 -0.00130 -0.00294 0.00651 C11 1 0.452400 0.437632 0.323189 11.00000 0.05261 0.06696 = 0.02959 -0.00064 -0.00051 0.00836 AFIX 43 H11A 2 0.455193 0.433050 0.293232 11.00000 -1.20000 AFIX 0 C12 1 0.512189 0.431071 0.347233 11.00000 0.04793 0.05160 = 0.03400 0.00154 -0.00191 0.00427 C13 1 0.580923 0.418806 0.326553 11.00000 0.05139 0.06584 = 0.02957 -0.00201 0.00184 0.00980 AFIX 23 H13A 2 0.609560 0.447816 0.322274 11.00000 -1.20000 H13B 2 0.571702 0.404539 0.298267 11.00000 -1.20000 AFIX 0 C14 1 0.622997 0.383562 0.354604 11.00000 0.04296 0.05204 = 0.03202 -0.00425 -0.00503 0.00300 AFIX 13 H14A 2 0.591729 0.355688 0.360509 11.00000 -1.20000 AFIX 0 C15 1 0.691181 0.366054 0.333446 11.00000 0.04128 0.05989 = 0.03692 -0.00509 0.00310 0.00039 AFIX 13 H15B 2 0.719353 0.348297 0.355273 11.00000 -1.20000 AFIX 0 C16 1 0.674454 0.332059 0.296588 11.00000 0.04923 0.06091 = 0.04066 -0.01188 0.00388 0.00419 C17 1 0.630770 0.288336 0.307641 11.00000 0.04115 0.06924 = 0.04393 -0.01423 0.00251 0.00164 AFIX 13 H17A 2 0.637091 0.280516 0.338501 11.00000 -1.20000 AFIX 0 C18 1 0.651640 0.245318 0.280154 11.00000 0.03098 0.07608 = 0.04613 -0.01472 0.00473 -0.00342 AFIX 13 H18A 2 0.695757 0.253147 0.263664 11.00000 -1.20000 AFIX 0 C19 1 0.665082 0.201408 0.306085 11.00000 0.14521 0.06485 = 0.06462 -0.00950 0.01350 -0.01365 AFIX 137 H19B 2 0.678345 0.175392 0.287052 11.00000 -1.50000 H19C 2 0.621686 0.192975 0.321775 11.00000 -1.50000 H19D 2 0.703959 0.207294 0.326298 11.00000 -1.50000 AFIX 0 C20 1 0.806570 0.396131 0.318088 11.00000 0.04253 0.07569 = 0.07272 0.00084 0.01508 0.00000 AFIX 137 H20A 2 0.831393 0.424595 0.308261 11.00000 -1.50000 H20B 2 0.815853 0.370120 0.298225 11.00000 -1.50000 H20C 2 0.823890 0.387530 0.346529 11.00000 -1.50000 AFIX 0 C21 1 0.186049 0.494679 0.396882 11.00000 0.04699 0.07207 = 0.05166 -0.00708 -0.00773 0.00857 AFIX 137 H21A 2 0.146600 0.485327 0.378186 11.00000 -1.50000 H21B 2 0.186119 0.529107 0.400210 11.00000 -1.50000 H21C 2 0.180094 0.479756 0.424849 11.00000 -1.50000 AFIX 0 EADP O10 O10' EADP O11 O11' EADP O12 O12' EADP O13 O13' EADP O14 O14' EADP O15 O15' EADP O16 O16' EADP C22 C22' EADP C23 C23' EADP C24 C24' EADP C25 C25' EADP C26 C26' EADP C27 C27' EADP C28 C28' EADP C29 C29' EADP C30 C30' EADP C31 C31' EADP C32 C32' EADP C33 C33' SAME 0.020 O10' > C33' PART 1 O10 3 0.205213 0.484809 0.308419 21.00000 0.05168 0.05890 = 0.04613 -0.00080 -0.00791 0.00814 O11 3 0.241529 0.478041 0.238177 21.00000 0.05515 0.08620 = 0.04663 -0.00286 -0.00895 0.00814 O12 3 0.159187 0.420745 0.145703 21.00000 0.12945 0.10138 = 0.04607 -0.01946 -0.01221 0.03404 O13 3 0.036795 0.440164 0.204891 21.00000 0.05612 0.06289 = 0.05230 -0.00926 -0.01116 0.00118 O14 3 0.027453 0.387084 0.151073 21.00000 0.10737 0.07031 = 0.05839 -0.01500 -0.02445 0.00047 O15 3 -0.118017 0.305386 0.120998 21.00000 0.10996 0.10544 = 0.10437 -0.03146 -0.03965 -0.01753 O16 3 -0.193658 0.378128 0.166999 21.00000 0.08548 0.12018 = 0.12017 -0.03523 -0.05389 0.01541 C22 1 0.197317 0.457818 0.271044 21.00000 0.05862 0.06300 = 0.04477 -0.00473 -0.00777 0.00609 AFIX 13 H22A 2 0.212384 0.424489 0.276604 21.00000 -1.20000 AFIX 0 C23 1 0.121032 0.458933 0.259239 21.00000 0.05815 0.06303 = 0.05227 -0.00749 -0.01294 0.00537 AFIX 23 H23A 2 0.105069 0.492099 0.256136 21.00000 -1.20000 H23B 2 0.092251 0.443957 0.281998 21.00000 -1.20000 AFIX 0 C24 1 0.109850 0.432541 0.217259 21.00000 0.06096 0.06687 = 0.04231 0.00049 -0.01694 0.00820 AFIX 13 H24 2 0.117801 0.398005 0.222024 21.00000 -1.20000 AFIX 0 C25 1 0.161583 0.450101 0.183319 21.00000 0.06949 0.07191 = 0.06349 -0.01012 -0.01305 0.01699 AFIX 13 H25A 2 0.148005 0.483061 0.175192 21.00000 -1.20000 AFIX 0 C26 1 0.238519 0.450410 0.199942 21.00000 0.05228 0.08772 = 0.04714 0.00275 -0.00374 0.01237 AFIX 13 H26A 2 0.254205 0.417341 0.206123 21.00000 -1.20000 AFIX 0 C27 1 0.288914 0.472828 0.168357 21.00000 0.12808 0.11222 = 0.06368 -0.00153 0.02235 0.01739 AFIX 137 H27A 2 0.285892 0.456055 0.141084 21.00000 -1.50000 H27B 2 0.337832 0.470974 0.179282 21.00000 -1.50000 H27C 2 0.275755 0.506019 0.164187 21.00000 -1.50000 AFIX 0 C28 1 0.000110 0.399737 0.192202 21.00000 0.06261 0.06682 = 0.04978 0.00669 -0.01289 -0.01551 AFIX 13 H28A 2 0.008229 0.373521 0.213018 21.00000 -1.20000 AFIX 0 C29 1 -0.078095 0.411642 0.189722 21.00000 0.08793 0.09911 = 0.06764 -0.01215 -0.03840 -0.00213 AFIX 23 H29A 2 -0.085421 0.439030 0.170584 21.00000 -1.20000 H29B 2 -0.096263 0.420039 0.218375 21.00000 -1.20000 AFIX 0 C30 1 -0.118057 0.368853 0.172642 21.00000 0.08705 0.08272 = 0.08158 -0.03021 -0.03243 0.02012 AFIX 13 H30A 2 -0.113472 0.343108 0.194305 21.00000 -1.20000 AFIX 0 C31 1 -0.086341 0.350403 0.131012 21.00000 0.11132 0.07842 = 0.05495 -0.01339 -0.01163 -0.01706 AFIX 13 H31A 2 -0.095595 0.373382 0.107434 21.00000 -1.20000 AFIX 0 C32 1 -0.006028 0.343043 0.136503 21.00000 0.06976 0.06916 = 0.07954 -0.02398 -0.02731 0.00482 AFIX 13 H32A 2 0.003477 0.316928 0.157213 21.00000 -1.20000 AFIX 0 C33 1 0.033386 0.332930 0.092301 21.00000 0.15230 0.14530 = 0.06624 -0.06003 -0.00660 0.02852 AFIX 137 H33A 2 0.014557 0.303777 0.079745 21.00000 -1.50000 H33B 2 0.084745 0.329456 0.097297 21.00000 -1.50000 H33C 2 0.025046 0.359350 0.072731 21.00000 -1.50000 AFIX 0 PART 2 O10' 3 0.199797 0.478235 0.310776 -21.00000 0.05168 0.05890 = 0.04613 -0.00080 -0.00791 0.00814 O11' 3 0.223432 0.473272 0.238341 -21.00000 0.05515 0.08620 = 0.04663 -0.00286 -0.00895 0.00814 O12' 3 0.132962 0.413854 0.151080 -21.00000 0.12945 0.10138 = 0.04607 -0.01946 -0.01221 0.03404 O13' 3 0.014790 0.437205 0.213546 -21.00000 0.05612 0.06289 = 0.05230 -0.00926 -0.01116 0.00118 O14' 3 -0.002425 0.382177 0.162124 -21.00000 0.10737 0.07031 = 0.05839 -0.01500 -0.02445 0.00047 O15' 3 -0.163403 0.312243 0.133546 -21.00000 0.10996 0.10544 = 0.10437 -0.03146 -0.03965 -0.01753 O16' 3 -0.222511 0.395757 0.171480 -21.00000 0.08548 0.12018 = 0.12017 -0.03523 -0.05389 0.01541 C22' 1 0.184131 0.453089 0.273331 -21.00000 0.05862 0.06300 = 0.04477 -0.00473 -0.00777 0.00609 AFIX 13 H22B 2 0.197902 0.419196 0.276992 -21.00000 -1.20000 AFIX 0 C23' 1 0.107008 0.456399 0.263812 -21.00000 0.05815 0.06303 = 0.05227 -0.00749 -0.01294 0.00537 AFIX 23 H23C 2 0.093811 0.489898 0.259304 -21.00000 -1.20000 H23D 2 0.079294 0.444348 0.288384 -21.00000 -1.20000 AFIX 0 C24' 1 0.088342 0.427726 0.223919 -21.00000 0.06096 0.06687 = 0.04231 0.00049 -0.01694 0.00820 AFIX 13 H24' 2 0.095336 0.393235 0.229428 -21.00000 -1.20000 AFIX 0 C25' 1 0.137654 0.444245 0.187828 -21.00000 0.06949 0.07191 = 0.06349 -0.01012 -0.01305 0.01699 AFIX 13 H25B 2 0.123247 0.476893 0.179200 -21.00000 -1.20000 AFIX 0 C26' 1 0.216406 0.445061 0.200925 -21.00000 0.05228 0.08772 = 0.04714 0.00275 -0.00374 0.01237 AFIX 13 H26B 2 0.231894 0.412084 0.207659 -21.00000 -1.20000 AFIX 0 C27' 1 0.263866 0.464540 0.166200 -21.00000 0.12808 0.11222 = 0.06368 -0.00153 0.02235 0.01739 AFIX 137 H27D 2 0.272824 0.439926 0.144886 -21.00000 -1.50000 H27E 2 0.309281 0.474826 0.178607 -21.00000 -1.50000 H27F 2 0.240287 0.491506 0.152573 -21.00000 -1.50000 AFIX 0 C28' 1 -0.027420 0.398223 0.202590 -21.00000 0.06261 0.06682 = 0.04978 0.00669 -0.01289 -0.01551 AFIX 13 H28B 2 -0.023826 0.372733 0.224561 -21.00000 -1.20000 AFIX 0 C29' 1 -0.102733 0.416056 0.198702 -21.00000 0.08793 0.09911 = 0.06764 -0.01215 -0.03840 -0.00213 AFIX 23 H29C 2 -0.104174 0.442615 0.178182 -21.00000 -1.20000 H29D 2 -0.119101 0.427978 0.226717 -21.00000 -1.20000 AFIX 0 C30' 1 -0.152675 0.376872 0.183600 -21.00000 0.08705 0.08272 = 0.08158 -0.03021 -0.03243 0.02012 AFIX 13 H30B 2 -0.158656 0.352909 0.206753 -21.00000 -1.20000 AFIX 0 C31' 1 -0.121501 0.353453 0.144402 -21.00000 0.11132 0.07842 = 0.05495 -0.01339 -0.01163 -0.01706 AFIX 13 H31B 2 -0.123376 0.376287 0.120099 -21.00000 -1.20000 AFIX 0 C32' 1 -0.044001 0.338524 0.151468 -21.00000 0.06976 0.06916 = 0.07954 -0.02398 -0.02731 0.00482 AFIX 13 H32B 2 -0.038688 0.312916 0.173203 -21.00000 -1.20000 AFIX 0 C33' 1 -0.006520 0.326037 0.106464 -21.00000 0.15230 0.14530 = 0.06624 -0.06003 -0.00660 0.02852 AFIX 137 H33D 2 -0.024206 0.295509 0.096182 -21.00000 -1.50000 H33E 2 0.045317 0.324367 0.110327 -21.00000 -1.50000 H33F 2 -0.017938 0.350663 0.085586 -21.00000 -1.50000 AFIX 0 PART 0 O17 3 0.670234 0.374290 0.423993 11.00000 0.04627 0.05859 = 0.03911 -0.00033 -0.00829 0.00847 O18 3 0.789250 0.384084 0.434331 11.00000 0.03985 0.08239 = 0.03687 0.00638 0.00359 0.01214 O19 3 0.903926 0.377346 0.526944 11.00000 0.03845 0.17510 = 0.05017 0.03964 -0.00592 0.00122 AFIX 147 H19A 2 0.894457 0.372343 0.552728 11.00000 -1.50000 AFIX 0 O20 3 0.765862 0.334013 0.557169 11.00000 0.05124 0.06614 = 0.03863 0.00972 -0.00016 0.00445 O21 3 0.852521 0.352732 0.604664 11.00000 0.04029 0.06973 = 0.03719 0.01399 0.00122 0.00132 O22 3 0.882074 0.289300 0.674085 11.00000 0.03736 0.07447 = 0.05764 0.02075 0.00231 0.00172 AFIX 147 H22O 2 0.852673 0.267017 0.676186 11.00000 -1.50000 AFIX 0 O23 3 0.745228 0.289863 0.704182 11.00000 0.03175 0.08658 = 0.05001 0.03198 0.00337 -0.00267 O24 3 0.668565 0.331641 0.746488 11.00000 0.04505 0.09187 = 0.04596 0.01719 0.00428 -0.00376 O25 3 0.487117 0.298136 0.774767 11.00000 0.03889 0.11766 = 0.05418 0.02187 0.00494 0.00708 O26 3 0.531070 0.245887 0.725724 11.00000 0.03876 0.09714 = 0.05587 0.03018 0.00103 -0.00591 B1 5 0.466459 0.270820 0.736943 11.00000 0.03950 0.10450 = 0.05384 0.02853 0.00345 -0.00913 C34 1 0.720382 0.390579 0.453475 11.00000 0.03806 0.06723 = 0.03540 0.00075 -0.00374 0.00469 AFIX 13 H34A 2 0.712042 0.424695 0.460099 11.00000 -1.20000 AFIX 0 C35 1 0.713265 0.361021 0.493138 11.00000 0.04437 0.06868 = 0.03650 0.00566 0.00111 0.00945 AFIX 23 H35A 2 0.711872 0.327232 0.485024 11.00000 -1.20000 H35B 2 0.667569 0.368734 0.507369 11.00000 -1.20000 AFIX 0 C36 1 0.773662 0.368814 0.524090 11.00000 0.04012 0.07245 = 0.03824 0.01353 0.00369 0.00778 AFIX 13 H36A 2 0.769697 0.401147 0.536724 11.00000 -1.20000 AFIX 0 C37 1 0.844675 0.364020 0.501398 11.00000 0.03782 0.11021 = 0.04585 0.02800 -0.00175 0.01455 AFIX 13 H37A 2 0.850946 0.330601 0.491754 11.00000 -1.20000 AFIX 0 C38 1 0.846370 0.396974 0.462361 11.00000 0.03848 0.09814 = 0.04118 0.01454 0.00172 0.01383 AFIX 13 H38A 2 0.839474 0.430346 0.471988 11.00000 -1.20000 AFIX 0 C39 1 0.915247 0.393473 0.437035 11.00000 0.04067 0.14989 = 0.05423 0.03462 0.00848 0.01438 AFIX 137 H39A 2 0.915454 0.417584 0.414611 11.00000 -1.50000 H39B 2 0.918749 0.362062 0.424058 11.00000 -1.50000 H39C 2 0.955983 0.398516 0.456094 11.00000 -1.50000 AFIX 0 C40 1 0.777566 0.348752 0.598945 11.00000 0.04127 0.06500 = 0.03468 0.01384 -0.00322 0.00151 AFIX 13 H40A 2 0.754595 0.380223 0.603603 11.00000 -1.20000 AFIX 0 C41 1 0.745799 0.313115 0.628863 11.00000 0.03888 0.07764 = 0.04506 0.02024 -0.00602 -0.00135 AFIX 23 H41A 2 0.764175 0.281211 0.622012 11.00000 -1.20000 H41B 2 0.693239 0.312707 0.625678 11.00000 -1.20000 AFIX 0 C42 1 0.765765 0.326231 0.674996 11.00000 0.04045 0.06857 = 0.04217 0.01948 0.00025 -0.00198 AFIX 13 H42A 2 0.741502 0.356421 0.683011 11.00000 -1.20000 AFIX 0 C43 1 0.846707 0.332261 0.679473 11.00000 0.03939 0.07062 = 0.04279 0.01637 0.00034 -0.00082 AFIX 13 H43A 2 0.857272 0.344478 0.708714 11.00000 -1.20000 AFIX 0 C44 1 0.873270 0.368560 0.646696 11.00000 0.04458 0.06789 = 0.03952 0.01718 0.00184 -0.00224 AFIX 13 H44A 2 0.850849 0.399935 0.652655 11.00000 -1.20000 AFIX 0 C45 1 0.952423 0.373834 0.645774 11.00000 0.04204 0.08862 = 0.05183 0.02132 0.00328 -0.00872 AFIX 137 H45A 2 0.965492 0.398806 0.625588 11.00000 -1.50000 H45B 2 0.974198 0.343955 0.636829 11.00000 -1.50000 H45C 2 0.969605 0.382209 0.674299 11.00000 -1.50000 AFIX 0 C46 1 0.674721 0.293290 0.718297 11.00000 0.03591 0.08354 = 0.03932 0.01677 0.00458 0.00087 AFIX 13 H46A 2 0.642234 0.298076 0.693375 11.00000 -1.20000 AFIX 0 C47 1 0.655760 0.247864 0.740779 11.00000 0.03486 0.09088 = 0.06594 0.02740 0.00389 -0.00099 AFIX 23 H47A 2 0.659285 0.221260 0.720396 11.00000 -1.20000 H47B 2 0.690333 0.242130 0.764078 11.00000 -1.20000 AFIX 0 C48 1 0.581579 0.249549 0.758940 11.00000 0.03848 0.08852 = 0.05805 0.02670 0.00318 -0.00591 C49 1 0.563115 0.296552 0.779002 11.00000 0.03661 0.12297 = 0.05315 0.03012 0.00701 -0.00013 AFIX 13 H49A 2 0.576560 0.296374 0.809854 11.00000 -1.20000 AFIX 0 C50 1 0.595775 0.339921 0.756872 11.00000 0.04553 0.09911 = 0.04963 0.01786 0.00529 0.00180 AFIX 13 H50A 2 0.568564 0.346686 0.730134 11.00000 -1.20000 AFIX 0 C51 1 0.593442 0.382241 0.785037 11.00000 0.07187 0.09223 = 0.05894 0.01035 0.01381 -0.00494 AFIX 137 H51A 2 0.611919 0.409704 0.769538 11.00000 -1.50000 H51B 2 0.622824 0.376587 0.810375 11.00000 -1.50000 H51C 2 0.544046 0.388285 0.793735 11.00000 -1.50000 AFIX 0 C52 1 0.570778 0.208235 0.790859 11.00000 0.03940 0.11301 = 0.08324 0.05286 0.01031 -0.00255 AFIX 137 H52A 2 0.521535 0.208537 0.801381 11.00000 -1.50000 H52B 2 0.603733 0.211934 0.814889 11.00000 -1.50000 H52C 2 0.580247 0.178156 0.776453 11.00000 -1.50000 AFIX 0 REM Water molecules O1W 3 1.000000 0.295638 0.500000 10.50000 0.10878 0.22459 = 0.25746 0.00000 -0.04302 0.00000 O2W 3 0.460874 0.290002 0.367689 11.00000 0.09044 0.42544 = 0.08476 -0.09882 0.02169 0.01190 EADP O3W O3W' SADI O3W O16 O3W' O16' PART 1 O3W 3 -0.275669 0.427725 0.225609 21.00000 0.11621 0.08352 = 0.06113 -0.00555 -0.01639 -0.01684 PART 2 O3W' 3 -0.288243 0.441529 0.239401 -21.00000 0.11621 0.08352 = 0.06113 -0.00555 -0.01639 -0.01684 PART 0 O4W 3 0.795950 0.291878 0.394898 11.00000 0.16727 0.13458 = 0.12289 -0.00507 -0.00930 0.05331 O5W 3 -0.292062 0.303644 0.164689 11.00000 0.17350 0.11886 = 0.20234 -0.00088 -0.06999 -0.01159 O6W 3 0.539838 0.297101 0.436893 11.00000 0.19309 0.11885 = 0.07634 0.00229 0.01193 -0.02876 O7W 3 0.421529 0.345307 0.834716 11.00000 0.12811 0.27659 = 0.19089 -0.04791 0.07718 -0.00151 REM Waters O8W and O9W are probably disordered, but the data are not sufficient REM to refine as a split-atom model. O8W 3 0.940546 0.241460 0.603994 10.50000 0.14483 0.13219 = 0.15402 -0.03673 0.04280 0.02215 O9W 3 0.665700 0.254425 0.422158 10.50000 0.24009 0.10150 = 0.06643 -0.01555 0.00897 -0.06244 HKLF 4 REM x15261 in I222 REM wR2 = 0.1590, GooF = S = 1.052, Restrained GooF = 1.051 for all data REM R1 = 0.0508 for 12093 Fo > 4sig(Fo) and 0.0693 for all 15202 data REM 859 parameters refined using 51 restraints END WGHT 0.1059 0.5005 REM Instructions for potential hydrogen bonds HTAB O5 O2 HTAB C9 O11 HTAB C9 O11' HTAB C14 O8 HTAB C15 O4W EQIV $3 -x+3/2, -y+1/2, z-1/2 HTAB C18 O23_$3 EQIV $1 -x+1, -y+1, z HTAB C20 O10_$1 EQIV $4 -x+1/2, -y+1/2, z-1/2 HTAB C32' O26_$4 HTAB O19 O21 HTAB O22 O23 EQIV $5 -x+1/2, -y+1/2, z+1/2 HTAB O22 O5W_$5 EQIV $2 -x+1, y, -z+1 HTAB C36 O5_$2 REM Highest difference peak 0.543, deepest hole -0.444, 1-sigma level 0.055 Q1 1 0.5986 0.2770 0.4277 11.00000 0.05 0.54 Q2 1 0.6598 0.2524 0.4110 11.00000 0.05 0.39 Q3 1 0.7166 0.2354 0.4275 11.00000 0.05 0.36 Q4 1 0.9232 0.2514 0.5779 11.00000 0.05 0.35 Q5 1 0.9247 0.2295 0.6022 11.00000 0.05 0.35 Q6 1 0.6976 0.2643 0.4182 11.00000 0.05 0.34 Q7 1 0.9810 0.2446 0.5902 11.00000 0.05 0.33 Q8 1 0.4566 0.3273 0.3566 11.00000 0.05 0.29 Q9 1 0.4027 0.3851 0.8097 11.00000 0.05 0.24 Q10 1 0.5652 0.4201 0.4845 11.00000 0.05 0.24 ; _shelx_res_checksum 7370 _shelx_fab_file ; 2 0 0 66.20 -7.41 4 0 0 -25.69 -2.31 6 0 0 -26.09 1.21 8 0 0 -5.67 -0.22 10 0 0 -1.99 0.44 12 0 0 18.21 -0.07 14 0 0 -1.66 0.99 16 0 0 -5.50 2.07 18 0 0 -1.00 0.64 22 0 0 5.62 1.60 1 1 0 114.08 -10.23 3 1 0 6.35 -1.31 5 1 0 -14.51 -0.47 7 1 0 -12.25 0.69 9 1 0 10.78 -1.71 11 1 0 3.62 0.80 13 1 0 5.51 0.82 15 1 0 -1.90 -0.32 17 1 0 -2.08 -0.53 19 1 0 -2.60 2.80 21 1 0 2.08 0.78 0 2 0 105.24 -0.34 2 2 0 118.35 -2.00 4 2 0 24.58 -0.58 6 2 0 -0.05 0.98 8 2 0 11.43 -0.33 10 2 0 2.91 -1.05 12 2 0 -4.66 -1.71 14 2 0 4.99 -0.44 16 2 0 1.08 0.61 18 2 0 -1.09 0.13 20 2 0 -1.43 0.29 22 2 0 -1.29 -0.50 1 3 0 -77.64 0.92 3 3 0 8.35 -4.28 5 3 0 0.88 1.73 7 3 0 -19.94 -0.51 9 3 0 -7.41 -0.29 11 3 0 -4.78 0.35 13 3 0 -1.90 0.92 15 3 0 7.98 -0.54 17 3 0 -2.17 0.74 19 3 0 0.05 -0.42 21 3 0 -1.73 0.77 0 4 0 138.15 0.69 2 4 0 113.59 -2.71 4 4 0 -32.01 1.23 6 4 0 2.45 0.89 8 4 0 -10.57 1.02 10 4 0 -4.18 -0.18 12 4 0 3.34 0.32 14 4 0 -1.01 0.34 16 4 0 -0.99 0.33 18 4 0 0.06 0.49 20 4 0 -2.99 0.67 22 4 0 -0.22 0.17 1 5 0 -41.35 -1.02 3 5 0 14.32 3.49 5 5 0 10.22 0.34 7 5 0 23.64 -1.36 9 5 0 7.62 0.04 11 5 0 -3.44 -0.97 13 5 0 -2.88 -0.07 15 5 0 -7.51 -0.67 17 5 0 0.14 -1.19 19 5 0 2.68 -0.28 21 5 0 -6.98 0.41 0 6 0 -7.51 -0.67 2 6 0 37.04 1.61 4 6 0 22.86 -0.58 6 6 0 34.90 -0.77 8 6 0 11.84 0.03 10 6 0 -4.95 0.46 12 6 0 -4.22 -1.94 14 6 0 4.35 -0.76 16 6 0 4.27 -0.37 18 6 0 2.65 -0.74 20 6 0 4.02 -1.46 22 6 0 -5.44 -0.13 1 7 0 -23.18 1.36 3 7 0 55.21 -0.66 5 7 0 41.92 1.42 7 7 0 13.42 0.23 9 7 0 -6.30 -0.75 11 7 0 -10.85 -0.35 13 7 0 0.61 1.16 15 7 0 1.53 0.64 17 7 0 4.20 -0.10 19 7 0 -5.41 -0.63 21 7 0 -2.05 -0.44 0 8 0 77.48 -0.34 2 8 0 29.33 -1.87 4 8 0 44.02 -0.16 6 8 0 9.03 -1.70 8 8 0 -1.07 0.28 10 8 0 -9.96 0.40 12 8 0 -0.63 1.07 14 8 0 -5.64 0.05 16 8 0 3.43 1.00 18 8 0 0.78 0.23 20 8 0 3.46 -0.07 1 9 0 -31.09 1.37 3 9 0 -4.60 1.85 5 9 0 44.15 -1.77 7 9 0 3.41 -1.20 9 9 0 7.38 -0.04 11 9 0 0.13 0.11 13 9 0 -6.36 -0.24 15 9 0 -0.43 -0.31 17 9 0 -9.35 0.14 19 9 0 2.05 -0.91 21 9 0 1.59 1.01 0 10 0 -1.68 -2.64 2 10 0 -6.47 0.71 4 10 0 -1.33 -1.50 6 10 0 33.46 -3.26 8 10 0 17.93 0.13 10 10 0 0.15 -0.09 12 10 0 -5.68 -0.83 14 10 0 0.84 -0.61 16 10 0 0.62 -0.97 18 10 0 -2.67 -0.67 20 10 0 2.24 0.29 1 11 0 -13.75 -0.42 3 11 0 5.77 0.56 5 11 0 13.00 0.67 7 11 0 6.61 0.89 9 11 0 0.63 -0.11 11 11 0 -0.15 -0.04 13 11 0 -1.85 0.31 15 11 0 3.11 0.03 17 11 0 -0.58 -0.27 19 11 0 1.05 -0.04 21 11 0 1.90 -0.28 0 12 0 55.81 0.07 2 12 0 24.65 -1.84 4 12 0 0.78 -0.27 6 12 0 -6.60 0.45 8 12 0 3.08 -0.15 10 12 0 8.99 0.43 12 12 0 2.54 0.21 14 12 0 -1.74 0.02 16 12 0 0.04 0.88 18 12 0 4.24 0.37 20 12 0 -0.72 -0.03 1 13 0 -4.70 -0.29 3 13 0 -23.53 0.17 5 13 0 -6.13 0.51 7 13 0 -0.61 0.04 9 13 0 8.59 -0.23 11 13 0 4.54 0.83 13 13 0 -0.45 0.09 15 13 0 -4.36 -0.04 17 13 0 1.54 -0.03 19 13 0 1.47 -0.86 0 14 0 4.42 1.10 2 14 0 18.48 0.02 4 14 0 10.69 0.41 6 14 0 0.55 -0.58 8 14 0 8.01 -0.86 10 14 0 7.75 -0.59 12 14 0 1.01 -0.66 14 14 0 0.03 0.34 16 14 0 -1.13 0.32 18 14 0 4.84 0.11 20 14 0 -0.61 -0.00 1 15 0 13.71 -0.48 3 15 0 3.52 0.04 5 15 0 2.37 1.01 7 15 0 -0.15 -0.04 9 15 0 -8.42 -0.46 11 15 0 -1.66 -0.66 13 15 0 -2.65 0.61 15 15 0 4.00 -0.57 17 15 0 0.35 -0.64 19 15 0 1.66 -0.09 0 16 0 23.13 -0.65 2 16 0 8.76 -0.91 4 16 0 -2.99 0.12 6 16 0 0.33 0.09 8 16 0 -1.85 -0.58 10 16 0 0.77 -0.41 12 16 0 4.18 0.22 14 16 0 2.13 0.05 16 16 0 3.61 -0.13 18 16 0 -2.10 0.41 1 17 0 -0.83 0.30 3 17 0 -2.65 -0.15 5 17 0 -6.21 -0.56 7 17 0 -1.65 0.17 9 17 0 5.55 -0.06 11 17 0 4.11 0.34 13 17 0 3.86 -0.06 15 17 0 -2.63 0.22 17 17 0 -2.27 -0.14 19 17 0 -0.55 -0.12 0 18 0 -2.52 -2.58 2 18 0 7.87 0.40 4 18 0 -1.56 -0.13 6 18 0 0.30 -0.09 8 18 0 0.29 -0.02 10 18 0 5.02 -0.05 12 18 0 5.19 -0.31 14 18 0 0.71 1.44 16 18 0 -1.78 2.65 18 18 0 -2.24 0.28 1 19 0 8.86 -0.94 3 19 0 2.22 0.06 5 19 0 4.63 0.47 7 19 0 -0.86 0.03 9 19 0 -6.99 -0.67 11 19 0 -0.27 0.21 13 19 0 2.56 0.44 15 19 0 -4.13 -0.40 17 19 0 2.57 -0.12 0 20 0 -1.49 -4.87 2 20 0 0.99 0.72 4 20 0 -3.38 0.17 6 20 0 4.54 -0.21 8 20 0 -3.15 0.15 10 20 0 -3.05 0.77 12 20 0 1.04 0.21 14 20 0 -0.42 -1.70 16 20 0 3.09 -0.54 18 20 0 -0.91 0.39 1 21 0 -9.34 0.81 3 21 0 1.44 0.53 5 21 0 5.08 -0.40 7 21 0 -0.62 -0.72 9 21 0 -0.64 0.07 11 21 0 -0.23 -1.15 13 21 0 1.57 -0.88 15 21 0 2.40 -1.18 17 21 0 -1.40 -0.30 0 22 0 6.24 2.06 2 22 0 -0.80 -0.09 4 22 0 6.06 0.56 6 22 0 0.66 0.25 8 22 0 3.14 0.46 10 22 0 0.88 -0.04 12 22 0 2.20 -0.28 14 22 0 -0.65 0.41 16 22 0 1.32 1.34 1 23 0 4.85 -0.32 3 23 0 2.05 0.43 5 23 0 -0.02 0.14 7 23 0 -2.43 0.40 9 23 0 -1.82 -0.75 11 23 0 -2.54 -0.67 13 23 0 -1.31 -0.11 15 23 0 -0.37 0.54 0 24 0 -2.13 -1.15 2 24 0 0.67 0.29 4 24 0 0.79 0.03 6 24 0 0.59 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31 -3.15 0.60 0 1 31 -1.13 -1.86 11 2 31 -1.88 0.20 9 2 31 -1.96 0.86 7 2 31 1.22 -1.26 5 2 31 0.31 2.05 3 2 31 1.33 0.46 1 2 31 0.73 -0.68 12 3 31 -0.02 -1.21 10 3 31 -1.45 2.31 8 3 31 0.89 1.41 6 3 31 -0.94 1.01 4 3 31 0.99 -3.27 2 3 31 -3.92 1.40 0 3 31 -3.32 -1.05 11 4 31 1.12 -0.09 9 4 31 0.73 0.71 7 4 31 0.11 1.66 5 4 31 1.40 2.41 3 4 31 -0.48 -1.14 1 4 31 1.18 1.63 12 5 31 0.38 -0.67 10 5 31 0.08 -1.87 8 5 31 -1.91 -0.55 6 5 31 -2.01 1.22 4 5 31 -0.27 1.97 2 5 31 -2.72 -0.27 0 5 31 -2.05 0.27 11 6 31 0.62 -0.66 9 6 31 -0.17 -1.55 7 6 31 -0.94 0.41 5 6 31 -0.81 -1.00 3 6 31 1.62 -1.25 1 6 31 0.61 0.23 12 7 31 -0.19 0.22 10 7 31 2.46 3.50 8 7 31 -0.58 -0.02 6 7 31 -0.26 -2.65 4 7 31 -0.89 -3.95 2 7 31 2.94 -0.68 0 7 31 0.56 -0.90 11 8 31 1.08 1.43 9 8 31 -0.72 1.29 7 8 31 1.29 0.30 5 8 31 0.38 -2.38 3 8 31 -0.04 0.02 1 8 31 1.48 -1.98 10 9 31 0.37 -0.02 8 9 31 -0.05 -0.15 6 9 31 -1.85 -0.44 4 9 31 -0.37 0.76 2 9 31 -1.47 1.76 0 9 31 0.94 -0.06 11 10 31 -0.03 -0.88 9 10 31 0.57 -1.97 7 10 31 -2.65 -1.50 5 10 31 -0.56 0.27 3 10 31 2.44 -1.55 1 10 31 1.63 0.75 10 11 31 1.59 0.93 8 11 31 -0.16 -1.15 6 11 31 -0.87 2.67 4 11 31 2.81 -1.31 2 11 31 -1.52 1.34 0 11 31 1.35 -2.30 9 12 31 0.10 0.72 7 12 31 1.55 0.99 5 12 31 3.15 -0.89 3 12 31 -2.05 -1.94 1 12 31 1.25 -1.58 8 13 31 -0.94 0.92 6 13 31 0.64 -0.37 4 13 31 -1.39 1.48 2 13 31 0.61 0.38 0 13 31 -1.75 1.73 7 14 31 -0.20 -1.81 5 14 31 1.56 -1.42 3 14 31 0.95 -0.53 1 14 31 0.47 0.45 9 14 31 0.24 0.76 8 15 31 -0.88 1.39 6 15 31 -0.54 -0.18 4 15 31 0.25 -1.73 2 15 31 -0.39 1.13 0 15 31 1.23 2.75 7 16 31 0.74 0.82 5 16 31 -1.50 -1.67 3 16 31 -1.41 -1.14 1 16 31 0.87 -0.15 6 17 31 -1.51 -0.63 4 17 31 -0.26 -0.95 2 17 31 -2.50 0.49 0 17 31 1.50 0.46 3 18 31 2.09 -0.58 1 18 31 0.74 -1.42 0 19 31 -2.38 -0.15 2 19 31 2.79 -2.65 0 0 32 -0.86 1.80 2 0 32 2.64 0.62 4 0 32 3.37 -0.38 6 0 32 1.46 0.24 8 0 32 0.65 0.27 10 0 32 -1.04 -0.47 11 1 32 -1.43 0.96 9 1 32 -0.90 -0.84 7 1 32 -0.98 1.54 5 1 32 0.17 -0.86 3 1 32 -0.81 0.42 1 1 32 -0.29 -0.19 10 2 32 0.45 -2.46 8 2 32 -1.24 -0.57 6 2 32 -0.49 0.31 4 2 32 -0.57 0.32 2 2 32 5.50 -1.78 0 2 32 3.74 1.81 11 3 32 -0.49 -1.37 9 3 32 -0.08 -1.19 7 3 32 -1.71 1.53 5 3 32 -0.75 -1.92 3 3 32 -1.12 -0.15 1 3 32 -1.21 -0.15 10 4 32 0.48 -0.38 8 4 32 0.09 -0.08 6 4 32 1.00 -2.87 4 4 32 1.18 1.30 2 4 32 3.75 -1.34 0 4 32 2.08 0.12 11 5 32 -1.55 0.78 9 5 32 -1.02 1.33 7 5 32 0.50 -1.35 5 5 32 -2.05 0.20 3 5 32 -0.24 2.64 1 5 32 0.49 -2.05 10 6 32 -1.00 -1.64 8 6 32 0.72 0.22 6 6 32 -1.10 -0.05 4 6 32 -0.70 -0.94 2 6 32 0.59 -0.18 0 6 32 1.23 0.49 11 7 32 -0.30 -1.79 9 7 32 0.52 -0.93 7 7 32 -2.05 -0.96 5 7 32 -0.22 2.26 3 7 32 -0.48 2.15 1 7 32 0.30 1.83 10 8 32 -1.43 -2.19 8 8 32 -0.30 -1.83 6 8 32 0.09 2.06 4 8 32 1.17 1.72 2 8 32 -1.96 1.17 0 8 32 -0.57 0.17 9 9 32 0.34 -0.53 7 9 32 0.91 0.74 5 9 32 -0.24 0.88 3 9 32 -0.99 1.31 1 9 32 -0.67 1.49 10 10 32 -1.00 0.44 8 10 32 -0.38 0.43 6 10 32 0.86 -2.03 4 10 32 -3.85 -0.84 2 10 32 1.87 -2.24 0 10 32 -3.03 0.75 9 11 32 -0.07 2.02 7 11 32 -0.42 -0.59 5 11 32 -1.67 0.46 3 11 32 -1.44 2.34 1 11 32 -0.09 0.08 8 12 32 -0.79 0.87 6 12 32 -1.78 -2.54 4 12 32 -1.99 0.63 2 12 32 -1.07 -1.25 0 12 32 -0.11 0.69 7 13 32 -0.85 -0.22 5 13 32 -3.23 1.79 3 13 32 0.35 -0.26 1 13 32 -1.62 -0.42 6 14 32 0.24 0.87 4 14 32 0.67 -0.97 2 14 32 -1.53 -0.93 0 14 32 -2.47 -3.60 5 15 32 -0.29 0.81 3 15 32 -0.73 1.55 1 15 32 -0.62 -1.18 4 16 32 -0.55 0.74 2 16 32 1.63 -2.13 0 16 32 -2.77 -1.28 3 17 32 -1.15 -0.98 1 17 32 -1.50 -0.23 0 18 32 0.50 -0.37 1 0 33 -0.47 -0.72 3 0 33 -0.91 -0.00 5 0 33 -0.06 -0.57 7 0 33 1.47 -0.03 9 0 33 2.13 -0.48 11 0 33 4.03 -0.01 10 1 33 0.52 0.13 8 1 33 0.35 -1.32 6 1 33 -1.27 -1.35 4 1 33 -1.12 1.73 2 1 33 -2.66 0.63 0 1 33 -0.86 -1.30 9 2 33 0.73 1.20 7 2 33 3.14 -3.53 5 2 33 0.64 1.98 3 2 33 0.87 0.55 1 2 33 -0.32 0.40 10 3 33 -0.38 2.09 8 3 33 1.32 -1.50 6 3 33 1.47 -0.51 4 3 33 -0.19 -2.38 2 3 33 -3.74 2.26 0 3 33 -1.26 -0.86 9 4 33 1.68 0.09 7 4 33 1.84 -0.09 5 4 33 2.48 0.71 3 4 33 -1.05 -0.54 1 4 33 -0.09 0.89 10 5 33 0.18 -0.71 8 5 33 -0.77 -1.82 6 5 33 0.40 2.03 4 5 33 -0.38 -0.36 2 5 33 -2.09 1.65 0 5 33 -1.46 0.08 9 6 33 0.83 -0.37 7 6 33 1.55 2.24 5 6 33 1.98 -0.48 3 6 33 1.05 -2.62 1 6 33 -2.21 1.10 10 7 33 1.35 2.69 8 7 33 0.94 0.51 6 7 33 1.13 -2.93 4 7 33 0.65 -0.73 2 7 33 1.78 -1.71 0 7 33 -0.44 -0.18 9 8 33 -0.58 2.13 7 8 33 2.60 0.94 5 8 33 0.56 -0.16 3 8 33 -1.45 -1.36 1 8 33 0.03 -2.23 8 9 33 0.04 1.52 6 9 33 -0.32 -0.40 4 9 33 0.84 0.40 2 9 33 -0.75 0.23 0 9 33 1.50 0.23 7 10 33 -0.53 0.69 5 10 33 1.24 0.08 3 10 33 2.58 -2.31 1 10 33 -0.42 -1.54 8 11 33 0.75 -1.12 6 11 33 0.32 3.07 4 11 33 4.80 -2.69 2 11 33 0.71 0.46 0 11 33 1.85 -1.02 7 12 33 1.25 1.96 5 12 33 2.08 -1.91 3 12 33 0.19 -1.88 1 12 33 1.07 0.44 6 13 33 0.30 0.22 4 13 33 -0.54 1.07 2 13 33 1.84 1.04 0 13 33 1.75 1.96 5 14 33 1.58 -0.79 3 14 33 0.65 -0.22 1 14 33 0.62 0.71 4 15 33 0.78 -0.43 2 15 33 0.44 0.96 0 15 33 4.03 2.19 3 16 33 0.29 -1.04 1 16 33 1.47 0.64 0 0 34 -0.94 0.54 2 0 34 -0.96 0.46 4 0 34 1.23 -0.61 6 0 34 2.21 -0.00 8 0 34 -0.04 0.42 9 1 34 0.17 -0.32 7 1 34 -1.13 2.10 5 1 34 -0.52 0.03 3 1 34 -0.03 0.36 1 1 34 1.50 -0.38 8 2 34 -1.48 1.87 6 2 34 -2.00 1.62 4 2 34 -1.20 -0.78 2 2 34 2.61 -1.87 0 2 34 -0.13 1.31 9 3 34 -0.35 0.46 7 3 34 -2.11 4.27 5 3 34 -1.93 -0.52 3 3 34 -0.70 -1.14 1 3 34 -0.29 0.01 8 4 34 0.58 2.87 6 4 34 -1.29 -1.58 4 4 34 1.64 2.06 2 4 34 0.63 -2.42 0 4 34 -0.80 0.13 9 5 34 -0.68 2.06 7 5 34 -0.46 -0.40 5 5 34 -2.41 0.65 3 5 34 0.24 1.46 1 5 34 1.19 -1.65 8 6 34 -1.57 0.65 6 6 34 -1.74 -0.32 4 6 34 -0.66 -1.90 2 6 34 0.67 -1.94 0 6 34 0.16 -0.34 7 7 34 -2.60 -0.92 5 7 34 -0.07 0.68 3 7 34 -0.03 2.08 1 7 34 1.25 -0.77 8 8 34 -0.73 -2.35 6 8 34 0.39 2.05 4 8 34 0.31 -0.31 2 8 34 -1.42 1.25 0 8 34 -0.42 -0.21 7 9 34 0.16 -0.05 5 9 34 -0.75 0.02 3 9 34 -0.04 1.75 1 9 34 -1.16 3.26 6 10 34 -0.73 -2.35 4 10 34 -2.64 0.42 2 10 34 1.25 -0.57 0 10 34 -2.26 0.19 5 11 34 -1.05 1.77 3 11 34 -2.15 3.03 1 11 34 0.05 0.13 4 12 34 -1.35 1.46 2 12 34 -2.05 -0.39 0 12 34 -0.52 -0.12 3 13 34 -0.40 0.76 1 13 34 -1.06 -0.26 2 14 34 -0.34 0.34 0 14 34 -4.13 -1.98 1 0 35 -2.37 -0.29 3 0 35 -0.99 -0.22 5 0 35 0.69 -0.40 7 0 35 1.00 0.04 8 1 35 -0.22 -1.20 6 1 35 -0.98 -0.61 4 1 35 0.95 1.16 2 1 35 1.43 0.62 0 1 35 0.93 -0.36 7 2 35 1.01 -2.98 5 2 35 1.05 0.90 3 2 35 1.13 0.86 1 2 35 -0.23 -0.36 8 3 35 -0.81 -2.96 6 3 35 1.75 -0.69 4 3 35 0.23 -1.36 2 3 35 0.22 1.89 0 3 35 1.92 -0.51 7 4 35 0.62 -1.56 5 4 35 1.80 -0.30 3 4 35 -0.85 1.24 1 4 35 -0.04 0.36 6 5 35 0.24 1.56 4 5 35 -1.57 -0.74 2 5 35 0.73 3.12 0 5 35 2.09 0.57 7 6 35 1.68 1.33 5 6 35 0.58 0.75 3 6 35 -0.24 -1.23 1 6 35 -2.13 2.21 6 7 35 -0.65 -2.19 4 7 35 0.70 1.75 2 7 35 1.38 -0.10 0 7 35 0.59 0.59 5 8 35 -0.47 1.23 3 8 35 -1.38 0.06 1 8 35 0.07 -0.40 6 9 35 -0.75 -0.11 4 9 35 -0.12 -0.41 2 9 35 0.39 0.49 0 9 35 2.72 -0.03 5 10 35 0.77 -0.28 3 10 35 0.25 -1.25 1 10 35 0.45 -1.80 4 11 35 1.97 -1.51 2 11 35 1.20 -0.36 0 11 35 1.65 -0.38 3 12 35 0.66 -0.83 1 12 35 -0.09 1.22 0 0 36 0.89 -0.22 2 0 36 -2.53 -0.30 4 0 36 0.16 -0.48 6 0 36 1.58 0.23 5 1 36 -0.46 0.29 3 1 36 -0.20 0.20 1 1 36 1.52 0.57 6 2 36 -0.87 -0.12 4 2 36 -0.71 -0.33 2 2 36 0.02 -1.11 0 2 36 -1.24 0.48 5 3 36 -0.91 0.54 3 3 36 -0.85 -0.97 1 3 36 -1.01 1.00 6 4 36 -0.33 -1.32 4 4 36 2.17 1.85 2 4 36 -1.17 -1.89 0 4 36 -1.66 -0.24 5 5 36 -0.51 0.08 3 5 36 0.52 0.85 1 5 36 0.60 -0.19 4 6 36 0.93 -2.50 2 6 36 0.72 -2.21 0 6 36 -0.47 -0.97 5 7 36 1.11 -1.09 3 7 36 0.61 0.83 1 7 36 0.93 -1.48 4 8 36 0.18 -0.52 2 8 36 -0.75 -0.57 0 8 36 -0.33 -0.33 3 9 36 0.85 -0.05 1 9 36 -1.44 1.79 2 10 36 0.71 -0.73 0 10 36 -1.51 -0.01 1 0 37 -4.18 0.14 3 0 37 -2.02 -0.31 4 1 37 0.79 0.06 2 1 37 2.89 0.70 0 1 37 1.09 0.01 3 2 37 -0.12 0.13 1 2 37 -0.91 -1.57 4 3 37 -0.04 -1.44 2 3 37 1.52 0.04 0 3 37 2.01 -0.10 3 4 37 -0.62 0.48 1 4 37 -1.11 -0.79 2 5 37 1.09 1.77 0 5 37 2.30 0.56 1 6 37 -1.74 0.14 20 0 0 4.31 2.15 22 8 0 -2.24 0.50 21 13 0 -0.65 -0.02 20 16 0 0.52 0.16 19 19 0 -1.95 0.46 8 32 0 0.60 0.22 0 34 0 -2.14 -0.83 0 1 1 -627.73 -0.96 22 9 1 -2.42 -1.09 18 21 1 1.81 -0.21 14 27 1 1.59 0.39 13 28 1 -0.49 0.88 12 29 1 -0.12 -0.66 11 30 1 -0.83 0.03 6 33 1 -2.64 -2.13 3 34 1 -2.38 0.51 0 0 2 707.40 -1.58 22 8 2 -3.38 2.39 21 13 2 -0.55 -0.32 20 16 2 0.63 -1.56 16 24 2 -0.14 2.19 8 32 2 0.77 -0.65 0 34 2 -0.18 -1.38 2 34 2 0.90 -2.56 14 27 3 1.32 1.97 13 28 3 -2.23 2.07 12 29 3 0.23 -0.13 11 30 3 -0.10 1.17 6 33 3 -0.40 -1.85 3 34 3 -3.09 0.10 22 8 4 -1.72 0.46 20 16 4 0.02 -1.62 16 24 4 -0.32 1.25 8 32 4 -0.40 -2.05 0 34 4 1.55 -1.47 2 34 4 1.33 -1.70 22 7 5 2.23 0.15 21 12 5 -1.66 1.96 19 18 5 0.34 -0.60 17 22 5 1.50 0.33 1 34 5 -4.37 1.91 22 6 6 -0.85 1.96 18 20 6 0.17 0.64 15 25 6 -1.98 2.32 9 31 6 -2.13 3.57 5 33 6 0.57 0.08 0 34 6 1.30 -0.44 22 5 7 -1.79 -0.30 20 15 7 0.23 -0.94 17 22 7 0.35 0.66 7 32 7 0.31 -0.23 22 0 8 6.93 -0.56 22 4 8 2.51 -0.65 21 11 8 -1.45 -0.85 19 17 8 0.73 1.23 14 26 8 0.45 -1.67 11 29 8 0.16 -0.14 10 30 8 0.40 -0.49 22 1 9 -3.46 -0.36 22 3 9 -0.09 0.15 21 10 9 -0.37 1.43 18 19 9 -1.75 0.10 16 23 9 -0.05 0.52 8 31 9 -2.08 0.49 22 0 10 5.19 0.36 21 9 10 1.38 -1.14 17 21 10 0.34 0.18 1 33 10 1.57 0.29 21 8 11 -0.37 1.80 20 13 11 -0.24 -0.42 19 16 11 -0.47 0.68 14 25 11 0.12 0.07 10 29 11 0.80 -0.97 9 30 11 0.97 -0.43 5 32 11 0.60 -0.60 21 7 12 0.94 -0.31 20 12 12 -1.56 2.33 19 15 12 1.24 -1.17 18 18 12 1.68 -0.29 16 22 12 -0.20 0.41 4 32 12 2.79 0.24 21 6 13 -2.20 -0.73 20 11 13 3.47 -2.20 18 17 13 -1.51 1.14 6 31 13 0.10 1.48 3 32 13 -2.72 -0.20 21 1 14 -1.45 -0.61 21 3 14 -1.12 0.53 20 10 14 0.45 -0.80 17 19 14 0.86 -0.33 14 24 14 -0.02 -0.53 13 25 14 -2.15 1.42 10 28 14 0.10 -0.10 9 29 14 0.74 -0.74 5 31 14 0.36 -1.27 0 32 14 -1.82 1.60 20 9 15 -0.80 1.13 17 18 15 -0.92 0.36 15 22 15 -2.32 1.59 8 29 15 -1.01 0.29 4 31 15 -1.58 -1.00 20 8 16 -1.47 0.65 1 31 16 0.04 -0.34 20 5 17 -1.63 1.85 16 19 17 1.87 1.36 20 0 18 -1.93 -0.14 20 2 18 0.07 0.30 19 9 18 -2.64 -1.87 16 18 18 -1.47 -0.94 13 23 18 -0.45 -0.60 12 24 18 -0.64 -0.41 10 26 18 -0.44 -1.90 9 27 18 -0.33 -1.51 2 30 18 -0.08 0.59 19 8 19 1.17 -1.03 16 17 19 0.68 3.64 14 21 19 -1.06 0.28 13 22 19 -0.50 -1.28 8 27 19 -0.42 -0.04 4 29 19 1.91 0.86 19 5 20 -1.47 -0.53 18 10 20 0.70 0.36 14 20 20 0.20 -2.63 13 21 20 1.78 -1.70 7 27 20 1.08 0.39 1 29 20 1.51 -0.34 19 0 21 -1.81 0.14 18 9 21 0.63 0.07 16 15 21 -0.00 0.20 14 19 21 2.54 2.63 6 27 21 0.48 -0.49 18 6 22 -1.51 0.93 17 11 22 0.33 2.09 16 14 22 -0.85 -0.21 5 27 22 -0.15 -0.35 0 28 22 0.07 0.01 18 1 23 0.95 0.21 18 3 23 -0.34 -0.23 16 13 23 -0.21 0.31 14 17 23 2.80 0.16 2 27 23 -0.03 1.20 17 7 24 1.01 -0.73 14 16 24 -0.06 1.12 11 21 24 0.73 -0.94 10 22 24 -1.24 0.08 9 23 24 -1.82 -0.49 4 26 24 0.91 0.52 17 0 25 -0.70 -0.80 17 2 25 -0.59 0.16 17 4 25 1.48 -1.67 16 9 25 1.52 -3.58 15 12 25 -1.65 -1.29 14 15 25 -0.66 -0.79 11 20 25 -0.08 0.79 10 21 25 0.80 -0.57 9 22 25 1.73 1.48 8 23 25 -0.01 0.43 4 25 25 -0.81 -2.56 16 6 26 0.72 0.19 15 11 26 0.88 -1.00 10 20 26 -0.10 0.01 9 21 26 -2.55 -3.04 8 22 26 -0.04 -0.78 1 25 26 -1.95 -1.94 16 1 27 -0.76 -0.50 15 8 27 -2.01 -2.38 13 14 27 -0.16 0.26 10 19 27 1.24 0.80 9 20 27 2.49 1.71 8 21 27 0.31 0.39 1 24 27 -0.29 3.25 15 5 28 -1.77 0.47 14 10 28 -2.66 -1.74 9 19 28 -1.26 0.59 8 20 28 0.10 0.32 1 23 28 1.81 -1.96 14 7 29 -0.58 -1.07 13 10 29 1.07 -0.04 12 13 29 1.65 -0.56 0 21 29 1.61 0.28 4 21 29 -0.05 -1.39 1 22 29 0.14 -0.90 14 0 30 -0.02 -0.60 14 2 30 0.80 1.57 13 7 30 0.38 0.65 11 13 30 -0.71 0.25 4 20 30 -0.36 3.81 1 21 30 -3.26 1.39 13 0 31 -0.01 0.46 13 2 31 0.13 -0.59 13 4 31 0.42 -0.11 10 13 31 -0.73 0.15 5 18 31 -0.75 -0.77 4 19 31 2.52 -2.49 1 20 31 0.87 -0.48 12 0 32 2.06 -0.43 12 2 32 0.42 0.23 12 4 32 -1.04 0.43 8 14 32 0.18 -2.16 7 15 32 -0.26 1.06 6 16 32 -0.64 -1.49 5 17 32 -0.53 0.05 2 18 32 0.12 0.08 11 2 33 0.19 0.28 11 4 33 2.16 1.27 9 10 33 0.15 -0.49 0 17 33 1.77 0.44 2 17 33 -0.96 1.23 10 0 34 -0.60 0.21 10 2 34 0.43 -1.18 10 4 34 -0.13 0.15 9 7 34 -0.46 -0.84 7 11 34 -0.35 -1.03 6 12 34 0.11 -1.90 5 13 34 -0.74 1.64 4 14 34 0.99 -0.47 1 15 34 0.33 0.03 9 0 35 -1.17 -0.54 8 5 35 -0.75 -1.45 7 8 35 1.25 0.81 0 13 35 1.44 0.88 2 13 35 0.51 0.51 7 1 36 -0.18 0.53 7 3 36 -0.13 1.97 6 6 36 0.19 -0.73 1 11 36 0.15 -0.59 5 0 37 0.18 -0.37 5 2 37 -0.12 -0.11 4 5 37 -1.78 -0.72 3 6 37 -1.72 -1.31 0 7 37 -0.61 0.50 2 7 37 -0.16 0.08 1 8 37 -0.40 0.18 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 30416) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 -0.000 -0.000 197 3 ' ' 2 -0.006 -0.000 0.500 2346 562 ' ' 3 0.835 0.500 -0.000 2346 562 ' ' 4 1.000 0.500 0.500 197 3 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 1 2.102 0 0 2 2.817 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL x15261xsq I 2 2 2 R = 0.08 CELL 18.7382 28.3032 31.3664 90.00 90.00 90.00 SPGR I222 # Solvent Accessible Volume = 5096 # Electrons Found in S.A.V. = 1112 # Note: Atoms in Void as Cxxx and Qxxx all others C101 1.000 0.734-0.002 ! 2.23 eA-3 Q102 0.413 0.564 0.187 ! 2.13 eA-3 Q103 0.930 0.257 0.428 ! 1.88 eA-3 C104 0.066 0.520 0.069 ! 1.77 eA-3 C105 0.961 0.265 0.006 ! 1.77 eA-3 C106 1.001 0.500 0.094 ! 1.76 eA-3 C107 1.000 0.578-0.003 ! 1.76 eA-3 Q108 0.339 0.199 0.451 ! 1.58 eA-3 C109 0.246 0.365 0.092 ! 1.58 eA-3 C110 0.209 0.360 0.085 ! 1.39 eA-3 C111 0.223 0.233 0.473 ! 1.32 eA-3 Q112 0.669 0.765 0.446 ! 1.25 eA-3 Q113 0.592 0.669 0.439 ! 1.09 eA-3 C114 0.481 0.509 0.225 ! 1.06 eA-3 C115 0.800 0.911 0.423 ! 1.03 eA-3 Q116 0.096 0.767 0.404 ! 1.03 eA-3 C117 0.804 0.787 0.445 ! 1.02 eA-3 C118 0.855 0.924 0.415 ! 0.98 eA-3 C119 0.419 0.206 0.493 ! 0.92 eA-3 C120 1.000 1.001 0.344 ! 0.91 eA-3 Q121 0.909 0.774 0.476 ! 0.91 eA-3 C122 0.857 0.950 0.421 ! 0.89 eA-3 C123 0.354 0.478 0.036 ! 0.89 eA-3 C124 1.000 0.860 0.499 ! 0.86 eA-3 C125 0.500 0.360-0.001 ! 0.86 eA-3 C126 0.126 0.602-0.001 ! 0.86 eA-3 C127 0.463 0.364 0.100 ! 0.86 eA-3 C128 0.700 0.777 0.469 ! 0.85 eA-3 C129 0.544 0.376 0.008 ! 0.85 eA-3 Q130 0.986 0.187 0.407 ! 0.85 eA-3 C131 0.737 0.767 0.448 ! 0.85 eA-3 C132 0.558 0.509 0.021 ! 0.84 eA-3 C133 0.565 0.492 0.008 ! 0.83 eA-3 C134 0.106 0.757 0.460 ! 0.82 eA-3 C135 0.471 0.500 0.011 ! 0.80 eA-3 C136 0.928 0.054 0.416 ! 0.80 eA-3 C137 0.924 0.327 0.010 ! 0.79 eA-3 Q138 0.854 0.210 0.406 ! 0.79 eA-3 C139 0.194 0.515 0.074 ! 0.79 eA-3 C140 0.354 0.678 0.063 ! 0.79 eA-3 C141 0.131 0.501-0.000 ! 0.78 eA-3 C142 0.984 0.147 0.513 ! 0.78 eA-3 C143 0.874 0.159 0.399 ! 0.75 eA-3 C144 0.878 0.070 0.431 ! 0.75 eA-3 C145 0.334 0.665 0.057 ! 0.75 eA-3 Q146 0.502 0.338 0.084 ! 0.75 eA-3 C147 0.499 0.502 0.094 ! 0.74 eA-3 C148 0.915 0.927 0.425 ! 0.72 eA-3 Q149 0.544 0.678 0.092 ! 0.72 eA-3 C150 0.519 0.615 0.040 ! 0.71 eA-3 C151 0.122 0.929 0.429 ! 0.71 eA-3 C152 0.397 0.421 0.088 ! 0.71 eA-3 C153 0.600 0.282-0.001 ! 0.70 eA-3 C154 0.834 0.470 0.039 ! 0.70 eA-3 C155 0.444 0.411 0.103 ! 0.70 eA-3 C156 0.657 0.390 0.039 ! 0.68 eA-3 C157 0.677 0.103 0.479 ! 0.68 eA-3 C158 0.308 0.617 0.047 ! 0.68 eA-3 C159 0.027 0.039 0.403 ! 0.68 eA-3 C160 0.113 0.775 0.475 ! 0.67 eA-3 Q161 0.189 0.319 0.031 ! 0.66 eA-3 Q162 0.242 0.577 0.097 ! 0.66 eA-3 C163 0.258 0.393 0.037 ! 0.66 eA-3 C164 0.543 0.482 0.110 ! 0.66 eA-3 C165 0.353 0.372 0.093 ! 0.65 eA-3 C166 0.806 0.099 0.441 ! 0.65 eA-3 C167 0.306 0.599 0.941 ! 0.65 eA-3 C168 0.135 0.058 0.452 ! 0.65 eA-3 C169 0.420 0.526 0.091 ! 0.64 eA-3 C170 0.427 0.338 0.061 ! 0.64 eA-3 C171 0.146 0.487 0.041 ! 0.64 eA-3 C172 0.295 0.505 0.055 ! 0.64 eA-3 C173 0.353 0.516 0.078 ! 0.63 eA-3 C174 0.405 0.357 0.085 ! 0.63 eA-3 C175 0.905 0.857 0.585 ! 0.63 eA-3 C176 0.302 0.479 0.041 ! 0.63 eA-3 C177 0.436 0.478 0.061 ! 0.62 eA-3 C178 0.373 0.053 0.467 ! 0.62 eA-3 C179 0.602 0.511 0.019 ! 0.61 eA-3 C180 0.279 0.083 0.467 ! 0.61 eA-3 Q181 0.903 0.646 0.016 ! 0.60 eA-3 C182 0.464 0.397 0.085 ! 0.60 eA-3 C183 0.287 0.057 0.429 ! 0.60 eA-3 Q184 0.966 0.225 0.440 ! 0.60 eA-3 C185 0.542 0.649 0.020 ! 0.59 eA-3 Q186 0.090 0.774 0.074 ! 0.59 eA-3 Q187 0.739 0.204 0.437 ! 0.58 eA-3 C188 0.403 0.397 0.095 ! 0.57 eA-3 C189 0.403 0.624 0.923 ! 0.57 eA-3 C190 0.715 0.347 0.038 ! 0.57 eA-3 Q191 0.064 0.356 0.013 ! 0.57 eA-3 C192 0.327 0.078 0.462 ! 0.56 eA-3 C193 0.690 0.625 0.031 ! 0.56 eA-3 C194 0.148 0.946 0.491 ! 0.55 eA-3 C195 0.819 0.063 0.451 ! 0.55 eA-3 C196 0.458 0.442 0.116 ! 0.55 eA-3 C197 0.639 0.500 0.069 ! 0.55 eA-3 C198 0.387 0.493 0.086 ! 0.54 eA-3 Q199 0.094 0.219 0.070 ! 0.54 eA-3 ) ; _shelx_fab_checksum 85158 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 Zn1 Zn 0.500000 0.42961(3) 0.500000 0.0474(2) Uani 1 2 d S T P . . O1 O 0.57854(15) 0.43385(11) 0.45704(8) 0.0473(6) Uani 1 1 d . . . . . O2 O 0.43489(15) 0.4536(1) 0.45382(8) 0.0427(6) Uani 1 1 d . . . . . O3 O 0.500000 0.35802(16) 0.500000 0.0705(13) Uani 1 2 d S T P . . O4 O 0.500000 0.500000 0.500000 0.070(4) Uani 0.5 4 d S T P . . O5 O 0.30534(16) 0.47736(11) 0.44599(9) 0.0485(7) Uani 1 1 d . . . . . H5A H 0.345445 0.478135 0.457934 0.073 Uiso 1 1 calc R U . . . O6 O 0.73258(16) 0.40498(11) 0.31989(9) 0.0508(7) Uani 1 1 d . . . . . O7 O 0.6930(2) 0.34078(13) 0.26117(10) 0.0731(11) Uani 1 1 d . . . . . O8 O 0.55865(17) 0.29813(14) 0.29938(10) 0.0638(9) Uani 1 1 d . . . . . O9 O 0.59452(19) 0.24022(19) 0.25164(13) 0.0825(13) Uani 1 1 d . . . . . C1 C 0.6389(2) 0.40816(15) 0.39661(11) 0.0429(9) Uani 1 1 d . . . . . H1A H 0.673424 0.434512 0.391588 0.052 Uiso 1 1 calc R U . . . C2 C 0.5720(2) 0.42761(15) 0.41744(11) 0.0425(8) Uani 1 1 d . . . . . C3 C 0.5090(2) 0.43601(13) 0.39371(11) 0.0414(8) Uani 1 1 d . . . . . C4 C 0.4431(2) 0.44845(14) 0.41287(12) 0.0414(8) Uani 1 1 d . . . . . C5 C 0.3810(2) 0.45632(15) 0.38676(12) 0.0437(9) Uani 1 1 d . . . . . C6 C 0.3142(2) 0.47111(14) 0.40330(12) 0.0447(9) Uani 1 1 d . . . . . C7 C 0.2543(3) 0.47940(16) 0.37791(14) 0.0495(10) Uani 1 1 d . . . . . C8 C 0.2621(3) 0.47290(16) 0.33365(14) 0.0513(10) Uani 1 1 d D . . . . C9 C 0.3261(3) 0.45862(17) 0.31594(13) 0.053(1) Uani 1 1 d . . . . . H9A H 0.329188 0.453882 0.286017 0.064 Uiso 1 1 calc R U . . . C10 C 0.3864(2) 0.45101(15) 0.34133(13) 0.0472(9) Uani 1 1 d . . . . . C11 C 0.4524(2) 0.43763(16) 0.32319(12) 0.0497(10) Uani 1 1 d . . . . . H11A H 0.455193 0.433050 0.293232 0.060 Uiso 1 1 calc R U . . . C12 C 0.5122(2) 0.43107(15) 0.34723(12) 0.0445(9) Uani 1 1 d . . . . . C13 C 0.5809(2) 0.41881(16) 0.32655(12) 0.0489(10) Uani 1 1 d . . . . . H13A H 0.609560 0.447816 0.322274 0.059 Uiso 1 1 calc R U . . . H13B H 0.571702 0.404539 0.298267 0.059 Uiso 1 1 calc R U . . . C14 C 0.6230(2) 0.38356(15) 0.35460(11) 0.0423(9) Uani 1 1 d . . . . . H14A H 0.591729 0.355688 0.360509 0.051 Uiso 1 1 calc R U . . . C15 C 0.6912(2) 0.36605(15) 0.33345(13) 0.0460(9) Uani 1 1 d . . . . . H15B H 0.719353 0.348297 0.355273 0.055 Uiso 1 1 calc R U . . . C16 C 0.6745(2) 0.33206(16) 0.29659(13) 0.0503(10) Uani 1 1 d . . . . . C17 C 0.6308(2) 0.28834(17) 0.30764(14) 0.0514(10) Uani 1 1 d . . . . . H17A H 0.637091 0.280516 0.338501 0.062 Uiso 1 1 calc R U . . . C18 C 0.6516(2) 0.24532(18) 0.28015(14) 0.0511(10) Uani 1 1 d . . . . . H18A H 0.695757 0.253147 0.263664 0.061 Uiso 1 1 calc R U . . . C19 C 0.6651(5) 0.2014(2) 0.3061(2) 0.092(2) Uani 1 1 d . . . . . H19B H 0.678345 0.175392 0.287052 0.137 Uiso 1 1 calc R U . . . H19C H 0.621686 0.192975 0.321775 0.137 Uiso 1 1 calc R U . . . H19D H 0.703959 0.207294 0.326298 0.137 Uiso 1 1 calc R U . . . C20 C 0.8066(3) 0.3961(2) 0.31809(18) 0.0636(12) Uani 1 1 d . . . . . H20A H 0.831393 0.424595 0.308261 0.095 Uiso 1 1 calc R U . . . H20B H 0.815853 0.370120 0.298225 0.095 Uiso 1 1 calc R U . . . H20C H 0.823890 0.387530 0.346529 0.095 Uiso 1 1 calc R U . . . C21 C 0.1860(2) 0.4947(2) 0.39688(14) 0.0569(11) Uani 1 1 d . . . . . H21A H 0.146600 0.485327 0.378186 0.085 Uiso 1 1 calc R U . . . H21B H 0.186119 0.529107 0.400210 0.085 Uiso 1 1 calc R U . . . H21C H 0.180094 0.479756 0.424849 0.085 Uiso 1 1 calc R U . . . O10 O 0.2052(16) 0.4848(19) 0.3084(10) 0.052(5) Uani 0.509(5) 1 d D . P A 1 O11 O 0.2415(15) 0.4780(16) 0.2382(10) 0.063(4) Uani 0.509(5) 1 d D . P A 1 O12 O 0.1592(15) 0.4207(15) 0.1457(8) 0.092(6) Uani 0.509(5) 1 d D . P A 1 O13 O 0.0368(7) 0.4402(6) 0.2049(5) 0.057(3) Uani 0.509(5) 1 d D . P A 1 O14 O 0.0275(8) 0.3871(5) 0.1511(4) 0.079(3) Uani 0.509(5) 1 d D . P A 1 O15 O -0.1180(7) 0.3054(4) 0.1210(4) 0.107(3) Uani 0.509(5) 1 d D . P A 1 O16 O -0.1937(7) 0.3781(5) 0.1670(5) 0.109(3) Uani 0.509(5) 1 d D . P A 1 C22 C 0.1973(15) 0.4578(17) 0.2710(9) 0.055(4) Uani 0.509(5) 1 d D . P A 1 H22A H 0.212384 0.424489 0.276604 0.067 Uiso 0.509(5) 1 calc R U P A 1 C23 C 0.1210(13) 0.459(2) 0.2592(9) 0.058(4) Uani 0.509(5) 1 d D . P A 1 H23A H 0.105069 0.492099 0.256136 0.069 Uiso 0.509(5) 1 calc R U P A 1 H23B H 0.092251 0.443957 0.281998 0.069 Uiso 0.509(5) 1 calc R U P A 1 C24 C 0.1099(8) 0.4325(11) 0.2173(7) 0.057(4) Uani 0.509(5) 1 d D . P A 1 H24 H 0.117801 0.398005 0.222024 0.068 Uiso 0.509(5) 1 calc R U P A 1 C25 C 0.1616(10) 0.4501(11) 0.1833(7) 0.068(4) Uani 0.509(5) 1 d D . P A 1 H25A H 0.148005 0.483061 0.175192 0.082 Uiso 0.509(5) 1 calc R U P A 1 C26 C 0.2385(10) 0.4504(13) 0.1999(9) 0.062(4) Uani 0.509(5) 1 d D . P A 1 H26A H 0.254205 0.417341 0.206123 0.075 Uiso 0.509(5) 1 calc R U P A 1 C27 C 0.2889(19) 0.473(2) 0.1684(12) 0.101(8) Uani 0.509(5) 1 d D . P A 1 H27A H 0.285892 0.456055 0.141084 0.152 Uiso 0.509(5) 1 calc R U P A 1 H27B H 0.337832 0.470974 0.179282 0.152 Uiso 0.509(5) 1 calc R U P A 1 H27C H 0.275755 0.506019 0.164187 0.152 Uiso 0.509(5) 1 calc R U P A 1 C28 C 0.0001(8) 0.3997(6) 0.1922(4) 0.060(3) Uani 0.509(5) 1 d D . P A 1 H28A H 0.008229 0.373521 0.213018 0.072 Uiso 0.509(5) 1 calc R U P A 1 C29 C -0.0781(8) 0.4116(9) 0.1897(10) 0.085(5) Uani 0.509(5) 1 d D . P A 1 H29A H -0.085421 0.439030 0.170584 0.102 Uiso 0.509(5) 1 calc R U P A 1 H29B H -0.096263 0.420039 0.218375 0.102 Uiso 0.509(5) 1 calc R U P A 1 C30 C -0.1181(8) 0.3689(5) 0.1726(5) 0.084(3) Uani 0.509(5) 1 d D . P A 1 H30A H -0.113472 0.343108 0.194305 0.101 Uiso 0.509(5) 1 calc R U P A 1 C31 C -0.0863(9) 0.3504(5) 0.1310(4) 0.082(4) Uani 0.509(5) 1 d D . P A 1 H31A H -0.095595 0.373382 0.107434 0.098 Uiso 0.509(5) 1 calc R U P A 1 C32 C -0.0060(8) 0.3430(4) 0.1365(4) 0.073(3) Uani 0.509(5) 1 d D . P A 1 H32A H 0.003477 0.316928 0.157213 0.087 Uiso 0.509(5) 1 calc R U P A 1 C33 C 0.0334(13) 0.3329(9) 0.0923(5) 0.121(6) Uani 0.509(5) 1 d D . P A 1 H33A H 0.014557 0.303777 0.079745 0.182 Uiso 0.509(5) 1 calc R U P A 1 H33B H 0.084745 0.329456 0.097297 0.182 Uiso 0.509(5) 1 calc R U P A 1 H33C H 0.025046 0.359350 0.072731 0.182 Uiso 0.509(5) 1 calc R U P A 1 O10' O 0.1998(17) 0.478(2) 0.3108(11) 0.052(5) Uani 0.491(5) 1 d D . P A 2 O11' O 0.2234(16) 0.4733(17) 0.2383(10) 0.063(4) Uani 0.491(5) 1 d D . P A 2 O12' O 0.1330(16) 0.4139(15) 0.1511(9) 0.092(6) Uani 0.491(5) 1 d D . P A 2 O13' O 0.0148(7) 0.4372(7) 0.2135(5) 0.057(3) Uani 0.491(5) 1 d D . P A 2 O14' O -0.0024(9) 0.3822(5) 0.1621(4) 0.079(3) Uani 0.491(5) 1 d D . P A 2 O15' O -0.1634(7) 0.3122(5) 0.1335(4) 0.107(3) Uani 0.491(5) 1 d D . P A 2 O16' O -0.2225(7) 0.3958(5) 0.1715(5) 0.109(3) Uani 0.491(5) 1 d D . P A 2 C22' C 0.1841(16) 0.4531(17) 0.2733(9) 0.055(4) Uani 0.491(5) 1 d D . P A 2 H22B H 0.197902 0.419196 0.276992 0.067 Uiso 0.491(5) 1 calc R U P A 2 C23' C 0.1070(14) 0.456(2) 0.2638(9) 0.058(4) Uani 0.491(5) 1 d D . P A 2 H23C H 0.093811 0.489898 0.259304 0.069 Uiso 0.491(5) 1 calc R U P A 2 H23D H 0.079294 0.444348 0.288384 0.069 Uiso 0.491(5) 1 calc R U P A 2 C24' C 0.0883(9) 0.4277(11) 0.2239(7) 0.057(4) Uani 0.491(5) 1 d D . P A 2 H24' H 0.095336 0.393235 0.229428 0.068 Uiso 0.491(5) 1 calc R U P A 2 C25' C 0.1377(11) 0.4442(12) 0.1878(8) 0.068(4) Uani 0.491(5) 1 d D . P A 2 H25B H 0.123247 0.476893 0.179200 0.082 Uiso 0.491(5) 1 calc R U P A 2 C26' C 0.2164(11) 0.4451(14) 0.2009(9) 0.062(4) Uani 0.491(5) 1 d D . P A 2 H26B H 0.231894 0.412084 0.207659 0.075 Uiso 0.491(5) 1 calc R U P A 2 C27' C 0.264(2) 0.465(2) 0.1662(13) 0.101(8) Uani 0.491(5) 1 d D . P A 2 H27D H 0.272824 0.439926 0.144886 0.152 Uiso 0.491(5) 1 calc R U P A 2 H27E H 0.309281 0.474826 0.178607 0.152 Uiso 0.491(5) 1 calc R U P A 2 H27F H 0.240287 0.491506 0.152573 0.152 Uiso 0.491(5) 1 calc R U P A 2 C28' C -0.0274(8) 0.3982(6) 0.2026(5) 0.060(3) Uani 0.491(5) 1 d D . P A 2 H28B H -0.023826 0.372733 0.224561 0.072 Uiso 0.491(5) 1 calc R U P A 2 C29' C -0.1027(9) 0.4161(10) 0.1987(10) 0.085(5) Uani 0.491(5) 1 d D . P A 2 H29C H -0.104174 0.442615 0.178182 0.102 Uiso 0.491(5) 1 calc R U P A 2 H29D H -0.119101 0.427978 0.226717 0.102 Uiso 0.491(5) 1 calc R U P A 2 C30' C -0.1527(9) 0.3769(6) 0.1836(5) 0.084(3) Uani 0.491(5) 1 d D . P A 2 H30B H -0.158656 0.352909 0.206753 0.101 Uiso 0.491(5) 1 calc R U P A 2 C31' C -0.1215(9) 0.3535(5) 0.1444(5) 0.082(4) Uani 0.491(5) 1 d D . P A 2 H31B H -0.123376 0.376287 0.120099 0.098 Uiso 0.491(5) 1 calc R U P A 2 C32' C -0.0440(7) 0.3385(5) 0.1515(5) 0.073(3) Uani 0.491(5) 1 d D . P A 2 H32B H -0.038688 0.312916 0.173203 0.087 Uiso 0.491(5) 1 calc R U P A 2 C33' C -0.0065(14) 0.3260(9) 0.1065(5) 0.121(6) Uani 0.491(5) 1 d D . P A 2 H33D H -0.024206 0.295509 0.096182 0.182 Uiso 0.491(5) 1 calc R U P A 2 H33E H 0.045317 0.324367 0.110327 0.182 Uiso 0.491(5) 1 calc R U P A 2 H33F H -0.017938 0.350663 0.085586 0.182 Uiso 0.491(5) 1 calc R U P A 2 O17 O 0.67023(16) 0.37429(10) 0.42399(9) 0.0480(7) Uani 1 1 d . . . . . O18 O 0.78925(16) 0.38408(12) 0.43433(8) 0.0530(7) Uani 1 1 d . . . . . O19 O 0.90393(19) 0.3773(2) 0.52694(11) 0.0879(15) Uani 1 1 d . . . . . H19A H 0.894457 0.372343 0.552728 0.132 Uiso 1 1 calc R U . . . O20 O 0.76586(17) 0.33401(11) 0.55717(9) 0.0520(7) Uani 1 1 d . . . . . O21 O 0.85252(16) 0.35273(11) 0.60466(9) 0.0491(7) Uani 1 1 d . . . . . O22 O 0.88207(16) 0.28930(12) 0.67408(11) 0.0565(8) Uani 1 1 d . . . . . H22O H 0.852673 0.267017 0.676186 0.085 Uiso 1 1 calc R U . . . O23 O 0.74523(15) 0.28986(13) 0.70418(9) 0.0561(8) Uani 1 1 d . . . . . O24 O 0.66857(18) 0.33164(14) 0.74649(10) 0.0610(9) Uani 1 1 d . . . . . O25 O 0.48712(18) 0.29814(16) 0.77477(11) 0.0702(10) Uani 1 1 d . . . . . O26 O 0.53107(17) 0.24589(15) 0.72572(11) 0.0639(9) Uani 1 1 d . . . . . B1 B 0.4665(3) 0.2708(3) 0.73694(19) 0.0659(16) Uani 1 1 d . . . . . C34 C 0.7204(2) 0.39058(17) 0.45348(12) 0.0469(9) Uani 1 1 d . . . . . H34A H 0.712042 0.424695 0.460099 0.056 Uiso 1 1 calc R U . . . C35 C 0.7133(2) 0.36102(17) 0.49314(12) 0.0499(10) Uani 1 1 d . . . . . H35A H 0.711872 0.327232 0.485024 0.060 Uiso 1 1 calc R U . . . H35B H 0.667569 0.368734 0.507369 0.060 Uiso 1 1 calc R U . . . C36 C 0.7737(2) 0.36881(17) 0.52409(13) 0.0503(10) Uani 1 1 d . . . . . H36A H 0.769697 0.401147 0.536724 0.060 Uiso 1 1 calc R U . . . C37 C 0.8447(2) 0.3640(2) 0.50140(16) 0.0646(13) Uani 1 1 d . . . . . H37A H 0.850946 0.330601 0.491754 0.078 Uiso 1 1 calc R U . . . C38 C 0.8464(2) 0.3970(2) 0.46236(13) 0.0593(12) Uani 1 1 d . . . . . H38A H 0.839474 0.430346 0.471988 0.071 Uiso 1 1 calc R U . . . C39 C 0.9152(3) 0.3935(3) 0.43703(17) 0.0816(19) Uani 1 1 d . . . . . H39A H 0.915454 0.417584 0.414611 0.122 Uiso 1 1 calc R U . . . H39B H 0.918749 0.362062 0.424058 0.122 Uiso 1 1 calc R U . . . H39C H 0.955983 0.398516 0.456094 0.122 Uiso 1 1 calc R U . . . C40 C 0.7776(2) 0.34875(16) 0.59894(12) 0.0470(9) Uani 1 1 d . . . . . H40A H 0.754595 0.380223 0.603603 0.056 Uiso 1 1 calc R U . . . C41 C 0.7458(2) 0.31311(19) 0.62886(14) 0.0539(11) Uani 1 1 d . . . . . H41A H 0.764175 0.281211 0.622012 0.065 Uiso 1 1 calc R U . . . H41B H 0.693239 0.312707 0.625678 0.065 Uiso 1 1 calc R U . . . C42 C 0.7658(2) 0.32623(17) 0.67500(13) 0.0504(10) Uani 1 1 d . . . . . H42A H 0.741502 0.356421 0.683011 0.060 Uiso 1 1 calc R U . . . C43 C 0.8467(2) 0.33226(17) 0.67947(13) 0.0509(10) Uani 1 1 d . . . . . H43A H 0.857272 0.344478 0.708714 0.061 Uiso 1 1 calc R U . . . C44 C 0.8733(2) 0.36856(17) 0.64670(13) 0.0507(10) Uani 1 1 d . . . . . H44A H 0.850849 0.399935 0.652655 0.061 Uiso 1 1 calc R U . . . C45 C 0.9524(2) 0.3738(2) 0.64577(15) 0.0608(12) Uani 1 1 d . . . . . H45A H 0.965492 0.398806 0.625588 0.091 Uiso 1 1 calc R U . . . H45B H 0.974198 0.343955 0.636829 0.091 Uiso 1 1 calc R U . . . H45C H 0.969605 0.382209 0.674299 0.091 Uiso 1 1 calc R U . . . C46 C 0.6747(2) 0.29329(18) 0.71830(13) 0.0529(11) Uani 1 1 d . . . . . H46A H 0.642234 0.298076 0.693375 0.064 Uiso 1 1 calc R U . . . C47 C 0.6558(3) 0.2479(2) 0.74078(17) 0.0639(13) Uani 1 1 d . . . . . H47A H 0.659285 0.221260 0.720396 0.077 Uiso 1 1 calc R U . . . H47B H 0.690333 0.242130 0.764078 0.077 Uiso 1 1 calc R U . . . C48 C 0.5816(3) 0.2495(2) 0.75894(16) 0.0617(13) Uani 1 1 d . . . . . C49 C 0.5631(3) 0.2966(2) 0.77900(16) 0.0709(16) Uani 1 1 d . . . . . H49A H 0.576560 0.296374 0.809854 0.085 Uiso 1 1 calc R U . . . C50 C 0.5958(3) 0.3399(2) 0.75687(15) 0.0648(13) Uani 1 1 d . . . . . H50A H 0.568564 0.346686 0.730134 0.078 Uiso 1 1 calc R U . . . C51 C 0.5934(3) 0.3822(2) 0.78504(18) 0.0743(15) Uani 1 1 d . . . . . H51A H 0.611919 0.409704 0.769538 0.112 Uiso 1 1 calc R U . . . H51B H 0.622824 0.376587 0.810375 0.112 Uiso 1 1 calc R U . . . H51C H 0.544046 0.388285 0.793735 0.112 Uiso 1 1 calc R U . . . C52 C 0.5708(3) 0.2082(2) 0.79086(19) 0.0785(18) Uani 1 1 d . . . . . H52A H 0.521535 0.208537 0.801381 0.118 Uiso 1 1 calc R U . . . H52B H 0.603733 0.211934 0.814889 0.118 Uiso 1 1 calc R U . . . H52C H 0.580247 0.178156 0.776453 0.118 Uiso 1 1 calc R U . . . O1W O 1.000000 0.2956(6) 0.500000 0.197(6) Uani 1 2 d S T P . . O2W O 0.4609(3) 0.2900(5) 0.3677(2) 0.200(5) Uani 1 1 d . . . . . O3W O -0.2757(10) 0.4277(5) 0.2256(4) 0.087(3) Uani 0.509(5) 1 d D . P A 1 O3W' O -0.2882(11) 0.4415(6) 0.2394(4) 0.087(3) Uani 0.491(5) 1 d D . P A 2 O4W O 0.7959(4) 0.2919(3) 0.3949(2) 0.142(3) Uani 1 1 d . . . . . O5W O -0.2921(5) 0.3036(3) 0.1647(3) 0.165(3) Uani 1 1 d . . . . . O6W O 0.5398(4) 0.2971(2) 0.43689(17) 0.129(2) Uani 1 1 d . . . . . O7W O 0.4215(5) 0.3453(5) 0.8347(3) 0.199(4) Uani 1 1 d . . . . . O8W O 0.9405(8) 0.2415(5) 0.6040(5) 0.144(5) Uani 0.5 1 d . . P . . O9W O 0.6657(9) 0.2544(4) 0.4222(3) 0.136(5) Uani 0.5 1 d . . P . . 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 Zn1 0.0458(4) 0.0578(4) 0.0385(4) 0.000 0.0007(3) 0.000 O1 0.0411(15) 0.0670(17) 0.0337(13) -0.0043(13) -0.0030(11) -0.0033(13) O2 0.0423(16) 0.0551(15) 0.0306(12) -0.0029(11) 0.0022(11) 0.0005(12) O3 0.093(4) 0.054(2) 0.065(3) 0.000 0.001(3) 0.000 O4 0.052(8) 0.123(12) 0.037(5) 0.000 0.000 0.000 O5 0.0449(17) 0.0624(16) 0.0383(13) -0.0048(12) 0.0031(12) 0.0000(14) O6 0.0445(17) 0.0592(16) 0.0487(15) -0.0055(13) 0.0071(13) 0.0011(13) O7 0.106(3) 0.071(2) 0.0414(17) -0.0101(15) 0.0160(18) -0.010(2) O8 0.0394(17) 0.100(2) 0.0522(17) -0.0275(17) 0.0015(13) 0.0047(17) O9 0.0383(18) 0.141(4) 0.068(2) -0.055(2) -0.0049(16) 0.013(2) C1 0.046(2) 0.055(2) 0.0282(16) 0.0025(16) -0.0006(15) 0.0065(18) C2 0.046(2) 0.050(2) 0.0309(17) 0.0022(16) 0.0014(15) -0.0009(18) C3 0.045(2) 0.0492(19) 0.0295(16) 0.0010(14) 0.0006(15) -0.0030(18) C4 0.048(2) 0.0449(19) 0.0315(17) 0.0022(15) -0.0001(16) -0.0007(17) C5 0.049(2) 0.048(2) 0.0338(18) -0.0002(16) 0.0022(16) 0.0040(18) C6 0.049(2) 0.046(2) 0.0386(19) -0.0018(16) 0.0003(17) -0.0007(18) C7 0.049(3) 0.051(2) 0.049(2) -0.0050(18) 0.0000(18) 0.0049(18) C8 0.050(3) 0.057(2) 0.046(2) -0.0005(19) -0.0103(18) 0.005(2) C9 0.058(3) 0.064(3) 0.0369(19) -0.0033(19) -0.0002(18) 0.013(2) C10 0.051(3) 0.052(2) 0.039(2) -0.0013(17) -0.0029(17) 0.0065(18) C11 0.053(3) 0.067(3) 0.0296(18) -0.0006(18) -0.0005(16) 0.008(2) C12 0.048(2) 0.0516(19) 0.0340(17) 0.0015(16) -0.0019(15) 0.0043(19) C13 0.051(3) 0.066(3) 0.0296(17) -0.0020(17) 0.0018(16) 0.010(2) C14 0.043(2) 0.052(2) 0.0320(17) -0.0043(16) -0.0050(15) 0.0030(17) C15 0.041(2) 0.060(2) 0.0369(18) -0.0051(17) 0.0031(16) 0.0004(18) C16 0.049(3) 0.061(2) 0.041(2) -0.0119(19) 0.0039(18) 0.004(2) C17 0.041(2) 0.069(3) 0.044(2) -0.014(2) 0.0025(17) 0.002(2) C18 0.031(2) 0.076(3) 0.046(2) -0.015(2) 0.0047(17) -0.0034(19) C19 0.145(7) 0.065(3) 0.065(3) -0.010(3) 0.013(4) -0.014(4) C20 0.043(3) 0.076(3) 0.073(3) 0.001(3) 0.015(2) 0.000(2) C21 0.047(2) 0.072(3) 0.052(2) -0.007(2) -0.0077(18) 0.009(2) O10 0.052(4) 0.059(11) 0.046(3) -0.001(5) -0.008(3) 0.008(6) O11 0.055(12) 0.086(8) 0.0466(18) -0.003(3) -0.009(6) 0.008(8) O12 0.129(19) 0.101(10) 0.046(6) -0.019(7) -0.012(8) 0.034(12) O13 0.056(7) 0.063(3) 0.052(6) -0.009(4) -0.011(5) 0.001(5) O14 0.107(11) 0.070(4) 0.058(6) -0.015(5) -0.024(5) 0.000(6) O15 0.110(8) 0.105(5) 0.104(7) -0.031(4) -0.040(7) -0.018(7) O16 0.085(9) 0.120(9) 0.120(5) -0.035(6) -0.054(7) 0.015(5) C22 0.059(9) 0.063(7) 0.045(3) -0.005(4) -0.008(5) 0.006(7) C23 0.058(8) 0.063(5) 0.052(5) -0.007(6) -0.013(5) 0.005(9) C24 0.061(9) 0.067(6) 0.042(6) 0.000(5) -0.017(7) 0.008(8) C25 0.069(13) 0.072(7) 0.063(5) -0.010(5) -0.013(7) 0.017(9) C26 0.052(12) 0.088(8) 0.047(3) 0.003(4) -0.004(8) 0.012(9) C27 0.13(2) 0.112(17) 0.064(5) -0.002(7) 0.022(12) 0.017(16) C28 0.063(9) 0.067(3) 0.050(6) 0.007(4) -0.013(5) -0.016(6) C29 0.088(12) 0.099(6) 0.068(11) -0.012(5) -0.038(10) -0.002(9) C30 0.087(11) 0.083(6) 0.082(8) -0.030(5) -0.032(7) 0.020(7) C31 0.111(12) 0.078(5) 0.055(7) -0.013(5) -0.012(6) -0.017(8) C32 0.070(8) 0.069(4) 0.080(7) -0.024(5) -0.027(6) 0.005(6) C33 0.152(18) 0.145(10) 0.066(9) -0.060(9) -0.007(8) 0.029(13) O10' 0.052(4) 0.059(11) 0.046(3) -0.001(5) -0.008(3) 0.008(6) O11' 0.055(12) 0.086(8) 0.0466(18) -0.003(3) -0.009(6) 0.008(8) O12' 0.129(19) 0.101(10) 0.046(6) -0.019(7) -0.012(8) 0.034(12) O13' 0.056(7) 0.063(3) 0.052(6) -0.009(4) -0.011(5) 0.001(5) O14' 0.107(11) 0.070(4) 0.058(6) -0.015(5) -0.024(5) 0.000(6) O15' 0.110(8) 0.105(5) 0.104(7) -0.031(4) -0.040(7) -0.018(7) O16' 0.085(9) 0.120(9) 0.120(5) -0.035(6) -0.054(7) 0.015(5) C22' 0.059(9) 0.063(7) 0.045(3) -0.005(4) -0.008(5) 0.006(7) C23' 0.058(8) 0.063(5) 0.052(5) -0.007(6) -0.013(5) 0.005(9) C24' 0.061(9) 0.067(6) 0.042(6) 0.000(5) -0.017(7) 0.008(8) C25' 0.069(13) 0.072(7) 0.063(5) -0.010(5) -0.013(7) 0.017(9) C26' 0.052(12) 0.088(8) 0.047(3) 0.003(4) -0.004(8) 0.012(9) C27' 0.13(2) 0.112(17) 0.064(5) -0.002(7) 0.022(12) 0.017(16) C28' 0.063(9) 0.067(3) 0.050(6) 0.007(4) -0.013(5) -0.016(6) C29' 0.088(12) 0.099(6) 0.068(11) -0.012(5) -0.038(10) -0.002(9) C30' 0.087(11) 0.083(6) 0.082(8) -0.030(5) -0.032(7) 0.020(7) C31' 0.111(12) 0.078(5) 0.055(7) -0.013(5) -0.012(6) -0.017(8) C32' 0.070(8) 0.069(4) 0.080(7) -0.024(5) -0.027(6) 0.005(6) C33' 0.152(18) 0.145(10) 0.066(9) -0.060(9) -0.007(8) 0.029(13) O17 0.0463(17) 0.0586(16) 0.0391(13) -0.0003(12) -0.0083(12) 0.0085(13) O18 0.0398(16) 0.082(2) 0.0369(13) 0.0064(14) 0.0036(11) 0.0121(14) O19 0.0384(19) 0.175(5) 0.0502(18) 0.040(2) -0.0059(14) 0.001(2) O20 0.0512(18) 0.0661(18) 0.0386(14) 0.0097(13) -0.0002(12) 0.0045(14) O21 0.0403(16) 0.0697(18) 0.0372(13) 0.0140(13) 0.0012(12) 0.0013(13) O22 0.0374(17) 0.074(2) 0.0576(17) 0.0207(16) 0.0023(13) 0.0017(14) O23 0.0317(15) 0.087(2) 0.0500(16) 0.0320(16) 0.0034(12) -0.0027(14) O24 0.0451(18) 0.092(2) 0.0460(16) 0.0172(16) 0.0043(13) -0.0038(16) O25 0.0389(19) 0.118(3) 0.0542(17) 0.0219(19) 0.0049(14) 0.0071(18) O26 0.0388(17) 0.097(3) 0.0559(18) 0.0302(18) 0.0010(13) -0.0059(16) B1 0.039(3) 0.104(5) 0.054(3) 0.029(3) 0.003(2) -0.009(3) C34 0.038(2) 0.067(2) 0.0354(18) 0.0008(18) -0.0037(16) 0.0047(18) C35 0.044(2) 0.069(2) 0.036(2) 0.0057(18) 0.0011(16) 0.0094(19) C36 0.040(2) 0.072(3) 0.0382(19) 0.0135(19) 0.0037(17) 0.008(2) C37 0.038(2) 0.110(4) 0.046(2) 0.028(3) -0.002(2) 0.015(2) C38 0.038(2) 0.098(3) 0.041(2) 0.015(2) 0.0017(17) 0.014(2) C39 0.041(3) 0.150(6) 0.054(3) 0.035(3) 0.008(2) 0.014(3) C40 0.041(2) 0.065(2) 0.0347(18) 0.0138(18) -0.0032(16) 0.0015(19) C41 0.039(2) 0.078(3) 0.045(2) 0.020(2) -0.0060(17) -0.001(2) C42 0.040(2) 0.069(3) 0.042(2) 0.019(2) 0.0003(17) -0.0020(19) C43 0.039(2) 0.071(3) 0.043(2) 0.016(2) 0.0003(17) -0.001(2) C44 0.045(2) 0.068(3) 0.0395(19) 0.0172(19) 0.0018(17) -0.002(2) C45 0.042(3) 0.089(3) 0.052(2) 0.021(2) 0.0033(19) -0.009(2) C46 0.036(2) 0.084(3) 0.0393(19) 0.017(2) 0.0046(16) 0.001(2) C47 0.035(2) 0.091(3) 0.066(3) 0.027(3) 0.004(2) -0.001(2) C48 0.038(2) 0.089(3) 0.058(3) 0.027(3) 0.003(2) -0.006(2) C49 0.037(3) 0.123(5) 0.053(3) 0.030(3) 0.007(2) 0.000(3) C50 0.046(3) 0.099(4) 0.050(2) 0.018(3) 0.005(2) 0.002(2) C51 0.072(4) 0.092(4) 0.059(3) 0.010(3) 0.014(3) -0.005(3) C52 0.039(3) 0.113(4) 0.083(4) 0.053(4) 0.010(2) -0.003(3) O1W 0.109(8) 0.225(13) 0.257(15) 0.000 -0.043(10) 0.000 O2W 0.090(4) 0.425(16) 0.085(4) -0.099(6) 0.022(3) 0.012(6) O3W 0.116(7) 0.084(8) 0.061(7) -0.006(4) -0.016(6) -0.017(6) O3W' 0.116(7) 0.084(8) 0.061(7) -0.006(4) -0.016(6) -0.017(6) O4W 0.167(7) 0.135(5) 0.123(5) -0.005(4) -0.009(4) 0.053(5) O5W 0.173(7) 0.119(5) 0.202(8) -0.001(5) -0.070(7) -0.012(5) O6W 0.193(7) 0.119(4) 0.076(3) 0.002(3) 0.012(3) -0.029(4) O7W 0.128(7) 0.277(12) 0.191(8) -0.048(8) 0.077(6) -0.002(7) O8W 0.145(12) 0.132(10) 0.154(12) -0.037(9) 0.043(9) 0.022(9) O9W 0.240(16) 0.101(7) 0.066(5) -0.016(5) 0.009(7) -0.062(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Zn1 O1 86.56(9) . 3_656 O4 Zn1 O1 86.56(9) . . O1 Zn1 O1 173.12(19) 3_656 . O4 Zn1 O2 70.27(8) . 3_656 O1 Zn1 O2 86.61(11) 3_656 3_656 O1 Zn1 O2 91.06(10) . 3_656 O4 Zn1 O2 70.27(8) . . O1 Zn1 O2 91.07(10) 3_656 . O1 Zn1 O2 86.61(11) . . O2 Zn1 O2 140.55(16) 3_656 . O4 Zn1 O3 180.0 . . O1 Zn1 O3 93.44(9) 3_656 . O1 Zn1 O3 93.44(9) . . O2 Zn1 O3 109.73(8) 3_656 . O2 Zn1 O3 109.73(8) . . C2 O1 Zn1 125.7(3) . . C4 O2 Zn1 126.9(3) . . Zn1 O4 Zn1 180.0 . 2_665 C6 O5 H5A 109.5 . . C20 O6 C15 114.4(4) . . C17 O8 B1 110.5(4) . 3_656 C18 O9 B1 112.0(4) . 3_656 O17 C1 C2 109.1(3) . . O17 C1 C14 107.3(3) . . C2 C1 C14 112.2(3) . . O17 C1 H1A 109.4 . . C2 C1 H1A 109.4 . . C14 C1 H1A 109.4 . . O1 C2 C3 125.2(4) . . O1 C2 C1 113.2(3) . . C3 C2 C1 121.5(3) . . C2 C3 C4 123.0(3) . . C2 C3 C12 118.3(4) . . C4 C3 C12 118.7(4) . . O2 C4 C3 123.3(4) . . O2 C4 C5 116.6(4) . . C3 C4 C5 120.1(3) . . C6 C5 C10 117.2(4) . . C6 C5 C4 123.4(3) . . C10 C5 C4 119.4(4) . . O5 C6 C7 116.2(4) . . O5 C6 C5 120.4(4) . . C7 C6 C5 123.4(4) . . C6 C7 C8 117.2(4) . . C6 C7 C21 121.1(4) . . C8 C7 C21 121.7(4) . . O10 C8 C9 121.0(16) . . O10' C8 C9 123.9(16) . . O10 C8 C7 117.2(16) . . O10' C8 C7 114.3(17) . . C9 C8 C7 121.6(4) . . C8 C9 C10 121.2(4) . . C8 C9 H9A 119.4 . . C10 C9 H9A 119.4 . . C9 C10 C11 121.3(4) . . C9 C10 C5 119.4(4) . . C11 C10 C5 119.3(4) . . C12 C11 C10 122.2(4) . . C12 C11 H11A 118.9 . . C10 C11 H11A 118.9 . . C11 C12 C3 120.3(4) . . C11 C12 C13 120.2(3) . . C3 C12 C13 119.5(4) . . C12 C13 C14 110.2(3) . . C12 C13 H13A 109.6 . . C14 C13 H13A 109.6 . . C12 C13 H13B 109.6 . . C14 C13 H13B 109.6 . . H13A C13 H13B 108.1 . . C1 C14 C15 111.3(3) . . C1 C14 C13 107.3(3) . . C15 C14 C13 112.9(3) . . C1 C14 H14A 108.4 . . C15 C14 H14A 108.4 . . C13 C14 H14A 108.4 . . O6 C15 C14 109.8(3) . . O6 C15 C16 111.9(3) . . C14 C15 C16 111.1(4) . . O6 C15 H15B 107.9 . . C14 C15 H15B 107.9 . . C16 C15 H15B 107.9 . . O7 C16 C17 122.6(4) . . O7 C16 C15 120.9(4) . . C17 C16 C15 116.6(4) . . O8 C17 C16 108.4(4) . . O8 C17 C18 107.3(3) . . C16 C17 C18 112.2(4) . . O8 C17 H17A 109.7 . . C16 C17 H17A 109.7 . . C18 C17 H17A 109.7 . . O9 C18 C19 112.8(5) . . O9 C18 C17 104.1(4) . . C19 C18 C17 113.1(4) . . O9 C18 H18A 108.9 . . C19 C18 H18A 108.9 . . C17 C18 H18A 108.9 . . C18 C19 H19B 109.5 . . C18 C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C18 C19 H19D 109.5 . . H19B C19 H19D 109.5 . . H19C C19 H19D 109.5 . . O6 C20 H20A 109.5 . . O6 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . O6 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C7 C21 H21A 109.5 . . C7 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C7 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C8 O10 C22 115(2) . . C26 O11 C22 111.1(19) . . C28 O13 C24 115.0(16) . . C28 O14 C32 109.8(11) . . O10 C22 O11 109(2) . . O10 C22 C23 107.4(19) . . O11 C22 C23 111.6(19) . . O10 C22 H22A 109.7 . . O11 C22 H22A 109.7 . . C23 C22 H22A 109.7 . . C22 C23 C24 109.8(18) . . C22 C23 H23A 109.7 . . C24 C23 H23A 109.7 . . C22 C23 H23B 109.7 . . C24 C23 H23B 109.7 . . H23A C23 H23B 108.2 . . O13 C24 C25 111.6(14) . . O13 C24 C23 106.8(16) . . C25 C24 C23 110.8(17) . . O13 C24 H24 109.2 . . C25 C24 H24 109.2 . . C23 C24 H24 109.2 . . O12 C25 C24 111.3(17) . . O12 C25 C26 108.1(17) . . C24 C25 C26 111.3(15) . . O12 C25 H25A 108.7 . . C24 C25 H25A 108.7 . . C26 C25 H25A 108.7 . . O11 C26 C27 107.2(19) . . O11 C26 C25 109.0(17) . . C27 C26 C25 111.6(19) . . O11 C26 H26A 109.7 . . C27 C26 H26A 109.7 . . C25 C26 H26A 109.7 . . C26 C27 H27A 109.5 . . C26 C27 H27B 109.5 . . H27A C27 H27B 109.5 . . C26 C27 H27C 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . O13 C28 O14 106.6(10) . . O13 C28 C29 108.1(13) . . O14 C28 C29 110.9(13) . . O13 C28 H28A 110.4 . . O14 C28 H28A 110.4 . . C29 C28 H28A 110.4 . . C28 C29 C30 108.6(14) . . C28 C29 H29A 110.0 . . C30 C29 H29A 110.0 . . C28 C29 H29B 110.0 . . C30 C29 H29B 110.0 . . H29A C29 H29B 108.3 . . O16 C30 C29 112.3(12) . . O16 C30 C31 109.7(11) . . C29 C30 C31 112.4(15) . . O16 C30 H30A 107.4 . . C29 C30 H30A 107.4 . . C31 C30 H30A 107.4 . . O15 C31 C30 109.2(13) . . O15 C31 C32 108.0(12) . . C30 C31 C32 109.5(10) . . O15 C31 H31A 110.0 . . C30 C31 H31A 110.0 . . C32 C31 H31A 110.0 . . O14 C32 C31 109.9(11) . . O14 C32 C33 103.0(13) . . C31 C32 C33 112.4(11) . . O14 C32 H32A 110.4 . . C31 C32 H32A 110.4 . . C33 C32 H32A 110.4 . . C32 C33 H33A 109.5 . . C32 C33 H33B 109.5 . . H33A C33 H33B 109.5 . . C32 C33 H33C 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . C8 O10' C22' 124(2) . . C26' O11' C22' 111(2) . . C28' O13' C24' 116.7(16) . . C28' O14' C32' 106.9(11) . . O10' C22' O11' 109(2) . . O10' C22' C23' 109.9(19) . . O11' C22' C23' 109(2) . . O10' C22' H22B 109.6 . . O11' C22' H22B 109.6 . . C23' C22' H22B 109.6 . . C22' C23' C24' 111(2) . . C22' C23' H23C 109.5 . . C24' C23' H23C 109.5 . . C22' C23' H23D 109.5 . . C24' C23' H23D 109.5 . . H23C C23' H23D 108.1 . . O13' C24' C23' 107.7(17) . . O13' C24' C25' 110.6(15) . . C23' C24' C25' 107.7(17) . . O13' C24' H24' 110.2 . . C23' C24' H24' 110.2 . . C25' C24' H24' 110.2 . . O12' C25' C26' 106.4(18) . . O12' C25' C24' 111.8(18) . . C26' C25' C24' 112.8(16) . . O12' C25' H25B 108.6 . . C26' C25' H25B 108.6 . . C24' C25' H25B 108.6 . . O11' C26' C27' 110(2) . . O11' C26' C25' 108.6(18) . . C27' C26' C25' 112(2) . . O11' C26' H26B 108.8 . . C27' C26' H26B 108.8 . . C25' C26' H26B 108.8 . . C26' C27' H27D 109.5 . . C26' C27' H27E 109.5 . . H27D C27' H27E 109.5 . . C26' C27' H27F 109.5 . . H27D C27' H27F 109.5 . . H27E C27' H27F 109.5 . . O13' C28' O14' 106.5(11) . . O13' C28' C29' 106.6(13) . . O14' C28' C29' 110.0(14) . . O13' C28' H28B 111.2 . . O14' C28' H28B 111.2 . . C29' C28' H28B 111.2 . . C28' C29' C30' 110.9(16) . . C28' C29' H29C 109.5 . . C30' C29' H29C 109.5 . . C28' C29' H29D 109.5 . . C30' C29' H29D 109.5 . . H29C C29' H29D 108.0 . . O16' C30' C31' 107.1(11) . . O16' C30' C29' 111.3(14) . . C31' C30' C29' 109.5(15) . . O16' C30' H30B 109.6 . . C31' C30' H30B 109.6 . . C29' C30' H30B 109.6 . . O15' C31' C30' 109.6(13) . . O15' C31' C32' 109.1(12) . . C30' C31' C32' 111.7(10) . . O15' C31' H31B 108.8 . . C30' C31' H31B 108.8 . . C32' C31' H31B 108.8 . . O14' C32' C31' 107.4(12) . . O14' C32' C33' 98.6(13) . . C31' C32' C33' 110.3(12) . . O14' C32' H32B 113.2 . . C31' C32' H32B 113.2 . . C33' C32' H32B 113.2 . . C32' C33' H33D 109.5 . . C32' C33' H33E 109.5 . . H33D C33' H33E 109.5 . . C32' C33' H33F 109.5 . . H33D C33' H33F 109.5 . . H33E C33' H33F 109.5 . . C34 O17 C1 117.2(3) . . C38 O18 C34 112.5(3) . . C37 O19 H19A 109.5 . . C40 O20 C36 117.2(3) . . C40 O21 C44 113.9(3) . . C43 O22 H22O 109.5 . . C46 O23 C42 114.0(3) . . C46 O24 C50 110.5(4) . . C49 O25 B1 108.7(4) . . C48 O26 B1 110.3(4) . . O26 B1 O8 109.9(4) . 3_656 O26 B1 O25 103.5(4) . . O8 B1 O25 116.0(6) 3_656 . O26 B1 O9 114.9(6) . 3_656 O8 B1 O9 104.5(4) 3_656 3_656 O25 B1 O9 108.5(4) . 3_656 O17 C34 O18 106.6(3) . . O17 C34 C35 107.7(4) . . O18 C34 C35 110.8(3) . . O17 C34 H34A 110.6 . . O18 C34 H34A 110.6 . . C35 C34 H34A 110.6 . . C34 C35 C36 112.6(4) . . C34 C35 H35A 109.1 . . C36 C35 H35A 109.1 . . C34 C35 H35B 109.1 . . C36 C35 H35B 109.1 . . H35A C35 H35B 107.8 . . O20 C36 C35 106.7(4) . . O20 C36 C37 111.5(3) . . C35 C36 C37 110.1(4) . . O20 C36 H36A 109.5 . . C35 C36 H36A 109.5 . . C37 C36 H36A 109.5 . . O19 C37 C36 113.4(4) . . O19 C37 C38 105.8(4) . . C36 C37 C38 109.7(4) . . O19 C37 H37A 109.3 . . C36 C37 H37A 109.3 . . C38 C37 H37A 109.3 . . O18 C38 C39 107.3(4) . . O18 C38 C37 108.6(4) . . C39 C38 C37 113.2(4) . . O18 C38 H38A 109.2 . . C39 C38 H38A 109.2 . . C37 C38 H38A 109.2 . . C38 C39 H39A 109.5 . . C38 C39 H39B 109.5 . . H39A C39 H39B 109.5 . . C38 C39 H39C 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . O20 C40 O21 107.4(3) . . O20 C40 C41 108.9(4) . . O21 C40 C41 111.5(3) . . O20 C40 H40A 109.7 . . O21 C40 H40A 109.7 . . C41 C40 H40A 109.7 . . C40 C41 C42 109.2(4) . . C40 C41 H41A 109.8 . . C42 C41 H41A 109.8 . . C40 C41 H41B 109.8 . . C42 C41 H41B 109.8 . . H41A C41 H41B 108.3 . . O23 C42 C43 106.7(3) . . O23 C42 C41 111.3(4) . . C43 C42 C41 110.7(4) . . O23 C42 H42A 109.4 . . C43 C42 H42A 109.4 . . C41 C42 H42A 109.4 . . O22 C43 C42 111.2(4) . . O22 C43 C44 110.4(4) . . C42 C43 C44 109.5(3) . . O22 C43 H43A 108.6 . . C42 C43 H43A 108.6 . . C44 C43 H43A 108.6 . . O21 C44 C45 106.3(4) . . O21 C44 C43 108.4(4) . . C45 C44 C43 113.7(4) . . O21 C44 H44A 109.4 . . C45 C44 H44A 109.4 . . C43 C44 H44A 109.4 . . C44 C45 H45A 109.5 . . C44 C45 H45B 109.5 . . H45A C45 H45B 109.5 . . C44 C45 H45C 109.5 . . H45A C45 H45C 109.5 . . H45B C45 H45C 109.5 . . O23 C46 O24 109.3(4) . . O23 C46 C47 108.2(4) . . O24 C46 C47 110.2(4) . . O23 C46 H46A 109.7 . . O24 C46 H46A 109.7 . . C47 C46 H46A 109.7 . . C48 C47 C46 111.6(4) . . C48 C47 H47A 109.3 . . C46 C47 H47A 109.3 . . C48 C47 H47B 109.3 . . C46 C47 H47B 109.3 . . H47A C47 H47B 108.0 . . O26 C48 C47 109.8(4) . . O26 C48 C49 102.6(4) . . C47 C48 C49 113.4(5) . . O26 C48 C52 109.5(4) . . C47 C48 C52 109.9(4) . . C49 C48 C52 111.4(5) . . O25 C49 C48 102.5(5) . . O25 C49 C50 109.2(4) . . C48 C49 C50 115.1(4) . . O25 C49 H49A 109.9 . . C48 C49 H49A 109.9 . . C50 C49 H49A 109.9 . . O24 C50 C51 107.3(5) . . O24 C50 C49 110.7(5) . . C51 C50 C49 111.3(4) . . O24 C50 H50A 109.2 . . C51 C50 H50A 109.2 . . C49 C50 H50A 109.2 . . C50 C51 H51A 109.5 . . C50 C51 H51B 109.5 . . H51A C51 H51B 109.5 . . C50 C51 H51C 109.5 . . H51A C51 H51C 109.5 . . H51B C51 H51C 109.5 . . C48 C52 H52A 109.5 . . C48 C52 H52B 109.5 . . H52A C52 H52B 109.5 . . C48 C52 H52C 109.5 . . H52A C52 H52C 109.5 . . H52B C52 H52C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O4 1.9922(8) . Zn1 O1 1.999(3) 3_656 Zn1 O1 1.999(3) . Zn1 O2 2.012(3) 3_656 Zn1 O2 2.012(3) . Zn1 O3 2.026(5) . O1 C2 1.261(5) . O2 C4 1.302(5) . O5 C6 1.361(5) . O5 H5A 0.8400 . O6 C20 1.410(6) . O6 C15 1.413(5) . O7 C16 1.190(5) . O8 C17 1.404(6) . O8 B1 1.455(7) 3_656 O9 C18 1.402(5) . O9 B1 1.478(7) 3_656 C1 O17 1.415(5) . C1 C2 1.517(6) . C1 C14 1.520(5) . C1 H1A 1.0000 . C2 C3 1.415(6) . C3 C4 1.418(6) . C3 C12 1.466(5) . C4 C5 1.441(6) . C5 C6 1.418(6) . C5 C10 1.436(5) . C6 C7 1.396(6) . C7 C8 1.408(6) . C7 C21 1.475(6) . C8 O10 1.369(16) . C8 O10' 1.378(15) . C8 C9 1.383(7) . C9 C10 1.400(6) . C9 H9A 0.9500 . C10 C11 1.412(6) . C11 C12 1.363(6) . C11 H11A 0.9500 . C12 C13 1.483(6) . C13 C14 1.546(6) . C13 H13A 0.9900 . C13 H13B 0.9900 . C14 C15 1.523(6) . C14 H14A 1.0000 . C15 C16 1.536(6) . C15 H15B 1.0000 . C16 C17 1.524(7) . C17 C18 1.542(6) . C17 H17A 1.0000 . C18 C19 1.507(8) . C18 H18A 1.0000 . C19 H19B 0.9800 . C19 H19C 0.9800 . C19 H19D 0.9800 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C21 H21A 0.9800 . C21 H21B 0.9800 . C21 H21C 0.9800 . O10 C22 1.407(15) . O11 C26 1.433(15) . O11 C22 1.441(15) . O12 C25 1.444(15) . O13 C28 1.393(14) . O13 C24 1.439(15) . O14 C28 1.434(14) . O14 C32 1.468(14) . O15 C31 1.440(15) . O16 C30 1.452(17) . C22 C23 1.477(16) . C22 H22A 1.0000 . C23 C24 1.528(15) . C23 H23A 0.9900 . C23 H23B 0.9900 . C24 C25 1.523(17) . C24 H24 1.0000 . C25 C26 1.533(17) . C25 H25A 1.0000 . C26 C27 1.509(18) . C26 H26A 1.0000 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . C28 C29 1.506(17) . C28 H28A 1.0000 . C29 C30 1.521(17) . C29 H29A 0.9900 . C29 H29B 0.9900 . C30 C31 1.527(19) . C30 H30A 1.0000 . C31 C32 1.529(19) . C31 H31A 1.0000 . C32 C33 1.597(19) . C32 H32A 1.0000 . C33 H33A 0.9800 . C33 H33B 0.9800 . C33 H33C 0.9800 . O10' C22' 1.404(15) . O11' C26' 1.426(16) . O11' C22' 1.440(16) . O12' C25' 1.441(16) . O13' C28' 1.400(14) . O13' C24' 1.441(15) . O14' C28' 1.427(15) . O14' C32' 1.498(15) . O15' C31' 1.447(15) . O16' C30' 1.464(17) . C22' C23' 1.479(17) . C22' H22B 1.0000 . C23' C24' 1.532(16) . C23' H23C 0.9900 . C23' H23D 0.9900 . C24' C25' 1.534(17) . C24' H24' 1.0000 . C25' C26' 1.532(17) . C25' H25B 1.0000 . C26' C27' 1.510(18) . C26' H26B 1.0000 . C27' H27D 0.9800 . C27' H27E 0.9800 . C27' H27F 0.9800 . C28' C29' 1.504(19) . C28' H28B 1.0000 . C29' C30' 1.526(17) . C29' H29C 0.9900 . C29' H29D 0.9900 . C30' C31' 1.514(19) . C30' H30B 1.0000 . C31' C32' 1.529(19) . C31' H31B 1.0000 . C32' C33' 1.62(2) . C32' H32B 1.0000 . C33' H33D 0.9800 . C33' H33E 0.9800 . C33' H33F 0.9800 . O17 C34 1.397(5) . O18 C38 1.432(6) . O18 C34 1.435(5) . O19 C37 1.420(7) . O19 H19A 0.8400 . O20 C40 1.393(5) . O20 C36 1.438(5) . O21 C40 1.420(5) . O21 C44 1.446(5) . O22 C43 1.395(6) . O22 H22O 0.8400 . O23 C46 1.397(5) . O23 C42 1.430(5) . O24 C46 1.405(6) . O24 C50 1.422(6) . O25 C49 1.431(6) . O25 B1 1.468(8) . O26 C48 1.411(6) . O26 B1 1.445(7) . C34 C35 1.505(6) . C34 H34A 1.0000 . C35 C36 1.507(6) . C35 H35A 0.9900 . C35 H35B 0.9900 . C36 C37 1.515(6) . C36 H36A 1.0000 . C37 C38 1.540(6) . C37 H37A 1.0000 . C38 C39 1.519(7) . C38 H38A 1.0000 . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . C40 C41 1.501(6) . C40 H40A 1.0000 . C41 C42 1.540(6) . C41 H41A 0.9900 . C41 H41B 0.9900 . C42 C43 1.533(6) . C42 H42A 1.0000 . C43 C44 1.536(6) . C43 H43A 1.0000 . C44 C45 1.491(6) . C44 H44A 1.0000 . C45 H45A 0.9800 . C45 H45B 0.9800 . C45 H45C 0.9800 . C46 C47 1.509(7) . C46 H46A 1.0000 . C47 C48 1.503(7) . C47 H47A 0.9900 . C47 H47B 0.9900 . C48 C49 1.512(9) . C48 C52 1.553(7) . C49 C50 1.537(8) . C49 H49A 1.0000 . C50 C51 1.489(9) . C50 H50A 1.0000 . C51 H51A 0.9800 . C51 H51B 0.9800 . C51 H51C 0.9800 . C52 H52A 0.9800 . C52 H52B 0.9800 . C52 H52C 0.9800 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Zn1 O1 C2 C3 28.1(6) . . Zn1 O1 C2 C1 -150.1(3) . . O17 C1 C2 O1 39.2(5) . . C14 C1 C2 O1 158.0(4) . . O17 C1 C2 C3 -139.0(4) . . C14 C1 C2 C3 -20.3(5) . . O1 C2 C3 C4 -6.2(7) . . C1 C2 C3 C4 171.8(4) . . O1 C2 C3 C12 174.5(4) . . C1 C2 C3 C12 -7.5(6) . . Zn1 O2 C4 C3 -17.7(5) . . Zn1 O2 C4 C5 162.7(3) . . C2 C3 C4 O2 0.6(6) . . C12 C3 C4 O2 179.9(4) . . C2 C3 C4 C5 -179.8(4) . . C12 C3 C4 C5 -0.5(6) . . O2 C4 C5 C6 2.9(6) . . C3 C4 C5 C6 -176.8(4) . . O2 C4 C5 C10 -179.8(4) . . C3 C4 C5 C10 0.6(6) . . C10 C5 C6 O5 -179.3(4) . . C4 C5 C6 O5 -1.9(6) . . C10 C5 C6 C7 1.7(6) . . C4 C5 C6 C7 179.0(4) . . O5 C6 C7 C8 -179.7(4) . . C5 C6 C7 C8 -0.6(7) . . O5 C6 C7 C21 0.8(6) . . C5 C6 C7 C21 179.9(4) . . C6 C7 C8 O10 -175(3) . . C21 C7 C8 O10 5(3) . . C6 C7 C8 O10' 175(3) . . C21 C7 C8 O10' -5(3) . . C6 C7 C8 C9 0.4(7) . . C21 C7 C8 C9 179.9(5) . . O10 C8 C9 C10 173(3) . . O10' C8 C9 C10 -176(3) . . C7 C8 C9 C10 -1.4(7) . . C8 C9 C10 C11 -178.3(4) . . C8 C9 C10 C5 2.5(7) . . C6 C5 C10 C9 -2.6(6) . . C4 C5 C10 C9 179.9(4) . . C6 C5 C10 C11 178.2(4) . . C4 C5 C10 C11 0.7(6) . . C9 C10 C11 C12 178.5(4) . . C5 C10 C11 C12 -2.3(7) . . C10 C11 C12 C3 2.4(7) . . C10 C11 C12 C13 -177.7(4) . . C2 C3 C12 C11 178.3(4) . . C4 C3 C12 C11 -1.0(6) . . C2 C3 C12 C13 -1.6(6) . . C4 C3 C12 C13 179.1(4) . . C11 C12 C13 C14 -143.0(4) . . C3 C12 C13 C14 36.9(5) . . O17 C1 C14 C15 -62.4(4) . . C2 C1 C14 C15 177.8(3) . . O17 C1 C14 C13 173.6(3) . . C2 C1 C14 C13 53.7(4) . . C12 C13 C14 C1 -62.1(5) . . C12 C13 C14 C15 174.9(4) . . C20 O6 C15 C14 152.6(4) . . C20 O6 C15 C16 -83.5(5) . . C1 C14 C15 O6 -68.1(4) . . C13 C14 C15 O6 52.6(4) . . C1 C14 C15 C16 167.5(4) . . C13 C14 C15 C16 -71.8(5) . . O6 C15 C16 O7 -3.2(6) . . C14 C15 C16 O7 120.0(5) . . O6 C15 C16 C17 179.2(4) . . C14 C15 C16 C17 -57.6(5) . . B1 O8 C17 C16 110.9(5) 3_656 . B1 O8 C17 C18 -10.5(6) 3_656 . O7 C16 C17 O8 -82.8(5) . . C15 C16 C17 O8 94.8(4) . . O7 C16 C17 C18 35.5(7) . . C15 C16 C17 C18 -147.0(4) . . B1 O9 C18 C19 113.2(6) 3_656 . B1 O9 C18 C17 -9.8(6) 3_656 . O8 C17 C18 O9 12.3(5) . . C16 C17 C18 O9 -106.6(4) . . O8 C17 C18 C19 -110.5(5) . . C16 C17 C18 C19 130.7(5) . . C9 C8 O10 C22 36(4) . . C7 C8 O10 C22 -149(2) . . C8 O10 C22 O11 -85(4) . . C8 O10 C22 C23 154(4) . . C26 O11 C22 O10 177(3) . . C26 O11 C22 C23 -65(3) . . O10 C22 C23 C24 177(4) . . O11 C22 C23 C24 58(4) . . C28 O13 C24 C25 105.6(19) . . C28 O13 C24 C23 -133(2) . . C22 C23 C24 O13 -173(3) . . C22 C23 C24 C25 -51(4) . . O13 C24 C25 O12 -70(3) . . C23 C24 C25 O12 171(3) . . O13 C24 C25 C26 169(2) . . C23 C24 C25 C26 51(3) . . C22 O11 C26 C27 -177(3) . . C22 O11 C26 C25 62(3) . . O12 C25 C26 O11 -178(3) . . C24 C25 C26 O11 -55(3) . . O12 C25 C26 C27 64(3) . . C24 C25 C26 C27 -174(3) . . C24 O13 C28 O14 -72.9(18) . . C24 O13 C28 C29 167.8(17) . . C32 O14 C28 O13 176.9(15) . . C32 O14 C28 C29 -65.6(19) . . O13 C28 C29 C30 175.7(19) . . O14 C28 C29 C30 59(2) . . C28 C29 C30 O16 -176.8(17) . . C28 C29 C30 C31 -53(2) . . O16 C30 C31 O15 -64.7(17) . . C29 C30 C31 O15 169.5(16) . . O16 C30 C31 C32 177.2(13) . . C29 C30 C31 C32 51.5(19) . . C28 O14 C32 C31 63.1(18) . . C28 O14 C32 C33 -176.9(15) . . O15 C31 C32 O14 -174.2(12) . . C30 C31 C32 O14 -55.4(16) . . O15 C31 C32 C33 71.7(17) . . C30 C31 C32 C33 -169.5(15) . . C9 C8 O10' C22' 27(6) . . C7 C8 O10' C22' -148(3) . . C8 O10' C22' O11' -77(5) . . C8 O10' C22' C23' 164(5) . . C26' O11' C22' O10' 172(3) . . C26' O11' C22' C23' -68(3) . . O10' C22' C23' C24' -178(4) . . O11' C22' C23' C24' 62(4) . . C28' O13' C24' C23' -136(2) . . C28' O13' C24' C25' 107(2) . . C22' C23' C24' O13' -173(3) . . C22' C23' C24' C25' -54(4) . . O13' C24' C25' O12' -73(3) . . C23' C24' C25' O12' 170(3) . . O13' C24' C25' C26' 167(2) . . C23' C24' C25' C26' 50(3) . . C22' O11' C26' C27' -175(3) . . C22' O11' C26' C25' 63(3) . . O12' C25' C26' O11' -178(3) . . C24' C25' C26' O11' -55(3) . . O12' C25' C26' C27' 61(3) . . C24' C25' C26' C27' -176(3) . . C24' O13' C28' O14' -70(2) . . C24' O13' C28' C29' 173.0(18) . . C32' O14' C28' O13' 176.3(15) . . C32' O14' C28' C29' -68.6(19) . . O13' C28' C29' C30' 176(2) . . O14' C28' C29' C30' 61(2) . . C28' C29' C30' O16' -168.5(18) . . C28' C29' C30' C31' -50(3) . . O16' C30' C31' O15' -67.1(18) . . C29' C30' C31' O15' 172.1(18) . . O16' C30' C31' C32' 171.9(13) . . C29' C30' C31' C32' 51(2) . . C28' O14' C32' C31' 67.0(18) . . C28' O14' C32' C33' -178.5(16) . . O15' C31' C32' O14' 179.4(12) . . C30' C31' C32' O14' -59.4(17) . . O15' C31' C32' C33' 73.0(17) . . C30' C31' C32' C33' -165.8(15) . . C2 C1 O17 C34 -90.1(4) . . C14 C1 O17 C34 148.1(3) . . C48 O26 B1 O8 136.3(5) . 3_656 C48 O26 B1 O25 11.9(5) . . C48 O26 B1 O9 -106.2(5) . 3_656 C49 O25 B1 O26 11.8(5) . . C49 O25 B1 O8 -108.5(5) . 3_656 C49 O25 B1 O9 134.3(5) . 3_656 C1 O17 C34 O18 -95.1(4) . . C1 O17 C34 C35 146.0(3) . . C38 O18 C34 O17 -176.7(4) . . C38 O18 C34 C35 -59.8(5) . . O17 C34 C35 C36 168.9(4) . . O18 C34 C35 C36 52.7(5) . . C40 O20 C36 C35 -138.4(4) . . C40 O20 C36 C37 101.3(5) . . C34 C35 C36 O20 -172.0(3) . . C34 C35 C36 C37 -50.7(5) . . O20 C36 C37 O19 -70.0(6) . . C35 C36 C37 O19 171.7(4) . . O20 C36 C37 C38 171.9(4) . . C35 C36 C37 C38 53.6(6) . . C34 O18 C38 C39 -174.2(4) . . C34 O18 C38 C37 63.2(5) . . O19 C37 C38 O18 177.8(4) . . C36 C37 C38 O18 -59.5(6) . . O19 C37 C38 C39 58.7(7) . . C36 C37 C38 C39 -178.6(5) . . C36 O20 C40 O21 -76.4(4) . . C36 O20 C40 C41 162.8(4) . . C44 O21 C40 O20 179.1(3) . . C44 O21 C40 C41 -61.6(5) . . O20 C40 C41 C42 173.7(4) . . O21 C40 C41 C42 55.4(5) . . C46 O23 C42 C43 153.4(4) . . C46 O23 C42 C41 -85.8(5) . . C40 C41 C42 O23 -171.9(4) . . C40 C41 C42 C43 -53.4(5) . . O23 C42 C43 O22 53.9(5) . . C41 C42 C43 O22 -67.3(5) . . O23 C42 C43 C44 176.1(4) . . C41 C42 C43 C44 54.9(5) . . C40 O21 C44 C45 -176.1(4) . . C40 O21 C44 C43 61.3(5) . . O22 C43 C44 O21 65.9(5) . . C42 C43 C44 O21 -56.8(5) . . O22 C43 C44 C45 -52.1(6) . . C42 C43 C44 C45 -174.8(4) . . C42 O23 C46 O24 -72.0(4) . . C42 O23 C46 C47 168.0(4) . . C50 O24 C46 O23 172.1(3) . . C50 O24 C46 C47 -69.1(5) . . O23 C46 C47 C48 177.2(4) . . O24 C46 C47 C48 57.7(5) . . B1 O26 C48 C47 -150.1(5) . . B1 O26 C48 C49 -29.3(5) . . B1 O26 C48 C52 89.1(5) . . C46 C47 C48 O26 73.5(6) . . C46 C47 C48 C49 -40.6(6) . . C46 C47 C48 C52 -166.1(5) . . B1 O25 C49 C48 -29.0(5) . . B1 O25 C49 C50 93.5(5) . . O26 C48 C49 O25 34.9(4) . . C47 C48 C49 O25 153.3(4) . . C52 C48 C49 O25 -82.1(5) . . O26 C48 C49 C50 -83.5(5) . . C47 C48 C49 C50 34.8(6) . . C52 C48 C49 C50 159.5(4) . . C46 O24 C50 C51 -177.4(4) . . C46 O24 C50 C49 61.1(5) . . O25 C49 C50 O24 -158.6(4) . . C48 C49 C50 O24 -44.0(6) . . O25 C49 C50 C51 82.2(6) . . C48 C49 C50 C51 -163.2(5) . .