#------------------------------------------------------------------------------ #$Date: 2018-01-13 02:38:11 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205136 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548663.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_1548663 loop_ _publ_author_name 'Tupikina, Elena Yu.' 'Bodensteiner, Michael' 'Tolstoy, Peter M.' 'Denisov, Gleb S.' 'Shenderovich, Ilya G.' _publ_section_title ; P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.7b11299 _journal_year 2018 _chemical_formula_moiety '2(C18 H15 O P), H3 O4 P' _chemical_formula_sum 'C36 H33 O6 P3' _chemical_formula_weight 654.53 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2017-09-21 _audit_creation_method ; Olex2 1.2-alpha (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 87.898(5) _cell_angle_beta 88.392(5) _cell_angle_gamma 66.732(5) _cell_formula_units_Z 4 _cell_length_a 12.8859(7) _cell_length_b 16.1958(8) _cell_length_c 16.3976(11) _cell_measurement_reflns_used 11170 _cell_measurement_temperature 122.97(11) _cell_measurement_theta_max 32.1590 _cell_measurement_theta_min 3.6560 _cell_volume 3141.3(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28e (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 122.97(11) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 7.9851 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.975 _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 -20.00 68.00 0.50 175.00 -- 26.19 -99.00 -60.00 176 2 \w 6.00 44.00 0.50 175.00 -- 26.19 57.00-180.00 76 3 \w -41.00 63.00 0.50 175.00 -- 26.19 -19.00 120.00 208 4 \w 28.00 73.00 0.50 175.00 -- 26.19-108.00-133.00 90 5 \w -4.00 96.00 0.50 175.00 -- 26.19 77.00 60.00 200 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0593678000 _diffrn_orient_matrix_UB_12 -0.0145905000 _diffrn_orient_matrix_UB_13 0.0037470000 _diffrn_orient_matrix_UB_21 0.0072103000 _diffrn_orient_matrix_UB_22 -0.0100327000 _diffrn_orient_matrix_UB_23 -0.0420748000 _diffrn_orient_matrix_UB_31 -0.0042880000 _diffrn_orient_matrix_UB_32 0.0442574000 _diffrn_orient_matrix_UB_33 -0.0096244000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0794 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 12525 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.416 _diffrn_reflns_theta_min 3.163 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.237 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69280 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28e (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.384 _exptl_crystal_description block _exptl_crystal_F_000 1368 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.998 _refine_diff_density_min -0.536 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 836 _refine_ls_number_reflns 12525 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.0867 _refine_ls_R_factor_gt 0.0740 _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^)+(0.0663P)^2^+7.6589P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1930 _refine_ls_wR_factor_ref 0.2023 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10490 _reflns_number_total 12525 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp7b11299_si_003.cif _cod_data_source_block ilya_sn2_neu_tw _cod_database_code 1548663 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C18 H18 P2 O4' _chemical_oxdiff_usercomment 'Ilya Shenderovich' _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 0.977 _shelx_estimated_absorpt_t_min 0.972 _reflns_odcompleteness_completeness 96.98 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 30.44 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.751(2) 0.249(2) 2. Fixed Uiso At 1.2 times of: All C(H) groups 3.a Aromatic/amide H refined with riding coordinates: C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I) ; _shelx_res_file ; TITL ilya_sn2_neu_a.res in P-1 ilya_sn2_neu_tw.res created by SHELXL-2017/1 at 15:09:20 on 21-Sep-2017 CELL 0.71073 12.885886 16.195796 16.397562 87.8983 88.3921 66.7323 ZERR 4 0.000741 0.000769 0.001052 0.0045 0.0049 0.005 LATT 1 SFAC C H O P UNIT 144 132 24 12 L.S. 5 PLAN 20 SIZE 0.1 0.11 0.12 fmap 2 acta MERG 0 REM REM REM WGHT 0.066300 7.658900 BASF 0.24899 FVAR 11.25350 P001 4 0.743884 0.847219 0.900675 11.00000 0.01428 0.01431 = 0.01484 0.00012 -0.00250 -0.00275 P002 4 0.152469 0.898935 0.683142 11.00000 0.01355 0.01588 = 0.01926 -0.00219 0.00119 -0.00681 P003 4 0.732779 0.638838 0.393961 11.00000 0.01470 0.01212 = 0.01360 -0.00169 -0.00084 -0.00382 P004 4 0.512035 0.887421 0.561223 11.00000 0.01568 0.01535 = 0.01985 -0.00084 0.00035 -0.00371 P005 4 0.663336 0.384115 0.807841 11.00000 0.01261 0.01385 = 0.01839 0.00101 -0.00407 -0.00508 P006 4 0.991694 0.392969 0.936853 11.00000 0.01328 0.01450 = 0.01979 -0.00071 -0.00354 -0.00472 O007 3 0.668504 0.677613 0.469897 11.00000 0.02029 0.01536 = 0.01746 -0.00370 0.00184 -0.00417 O008 3 0.780894 0.806597 0.983357 11.00000 0.02001 0.02209 = 0.01625 0.00342 -0.00399 -0.00143 O009 3 1.077094 0.431951 0.922650 11.00000 0.01989 0.02534 = 0.03125 -0.01022 0.00321 -0.01298 O00A 3 0.249998 0.864225 0.625103 11.00000 0.01710 0.02481 = 0.02303 -0.00499 0.00574 -0.00931 O00B 3 0.450466 0.917974 0.483191 11.00000 0.02258 0.02223 = 0.02122 0.00179 -0.00512 -0.00820 O00C 3 0.765173 0.344937 0.860669 11.00000 0.01618 0.02098 = 0.02348 0.00369 -0.00885 -0.00724 O00D 3 1.039454 0.289045 0.942848 11.00000 0.02145 0.01498 = 0.03915 -0.00298 -0.01405 -0.00321 O00E 3 0.921589 0.425581 1.015769 11.00000 0.02951 0.02516 = 0.02806 -0.00859 0.00889 -0.01648 O00F 3 0.635987 0.818938 0.549820 11.00000 0.01449 0.01882 = 0.02982 -0.00773 -0.00016 -0.00419 O00G 3 0.910994 0.415820 0.864111 11.00000 0.02522 0.02590 = 0.03082 0.00834 -0.01418 -0.01649 O00H 3 0.522403 0.963859 0.608666 11.00000 0.04107 0.01886 = 0.02175 -0.00300 -0.00067 -0.01046 O00I 3 0.456923 0.839498 0.618809 11.00000 0.01655 0.03448 = 0.04015 0.01761 -0.00492 -0.00645 C00J 1 0.713707 0.692182 0.227934 11.00000 0.01755 0.01737 = 0.01655 -0.00264 -0.00214 -0.00593 AFIX 43 H00J 2 0.757834 0.632947 0.215126 11.00000 -1.20000 AFIX 0 C00K 1 0.639070 0.495945 0.771627 11.00000 0.01284 0.01551 = 0.02170 0.00330 -0.00352 -0.00513 C00L 1 0.681313 0.714170 0.308168 11.00000 0.01428 0.01248 = 0.01740 0.00058 -0.00426 -0.00475 C00M 1 0.652469 0.509346 0.430151 11.00000 0.02110 0.02104 = 0.02288 -0.00160 -0.00164 -0.00960 AFIX 43 H00M 2 0.611004 0.548817 0.470119 11.00000 -1.20000 AFIX 0 C00N 1 0.853818 1.045742 0.933098 11.00000 0.02011 0.03368 = 0.03780 -0.01370 0.00365 -0.01454 AFIX 43 H00N 2 0.901620 1.056224 0.968989 11.00000 -1.20000 AFIX 0 C00O 1 0.813560 0.769683 0.821651 11.00000 0.01464 0.01492 = 0.02139 -0.00214 -0.00172 -0.00670 C00P 1 0.955157 0.598604 0.336798 11.00000 0.02170 0.01708 = 0.02042 -0.00343 -0.00065 -0.00852 AFIX 43 H00P 2 0.929770 0.596205 0.284755 11.00000 -1.20000 AFIX 0 C00Q 1 0.532659 0.886289 0.962142 11.00000 0.01921 0.02252 = 0.02127 -0.00332 -0.00169 -0.00675 AFIX 43 H00Q 2 0.569157 0.874099 1.011999 11.00000 -1.20000 AFIX 0 C00R 1 0.768890 0.948940 0.885498 11.00000 0.01384 0.01761 = 0.01896 -0.00672 0.00208 -0.00069 C00S 1 0.839958 0.965167 0.938735 11.00000 0.01617 0.02759 = 0.02446 -0.00463 -0.00156 -0.00467 AFIX 43 H00S 2 0.878320 0.921954 0.978226 11.00000 -1.20000 AFIX 0 C00T 1 0.538102 0.392086 0.863008 11.00000 0.01726 0.01699 = 0.01936 -0.00402 -0.00329 -0.00626 C00U 1 0.643704 0.427647 0.423606 11.00000 0.02639 0.02356 = 0.04383 0.00519 -0.00241 -0.01716 AFIX 43 H00U 2 0.596731 0.411998 0.459370 11.00000 -1.20000 AFIX 0 C00V 1 0.722765 0.532702 0.377424 11.00000 0.01346 0.01218 = 0.02209 0.00211 -0.00702 -0.00221 C00W 1 0.130330 1.007866 0.719522 11.00000 0.01642 0.01586 = 0.02365 0.00048 -0.00606 -0.00568 C00X 1 0.679181 0.317103 0.720338 11.00000 0.01939 0.01181 = 0.02055 0.00002 -0.00220 -0.00498 C00Y 1 0.918527 0.623487 0.479612 11.00000 0.02295 0.02131 = 0.01950 -0.00211 -0.00232 -0.00947 AFIX 43 H00Y 2 0.868662 0.636327 0.523988 11.00000 -1.20000 AFIX 0 C00Z 1 0.784212 0.473332 0.318088 11.00000 0.01780 0.01622 = 0.02372 -0.00425 -0.00084 -0.00619 AFIX 43 H00Z 2 0.832073 0.488222 0.282563 11.00000 -1.20000 AFIX 0 C010 1 0.594642 0.878839 0.890376 11.00000 0.01428 0.01269 = 0.02263 -0.00185 -0.00130 -0.00501 C011 1 -0.080229 0.977068 0.654083 11.00000 0.01789 0.02265 = 0.02741 -0.00380 -0.00097 -0.00690 AFIX 43 H011 2 -0.085977 1.017492 0.694536 11.00000 -1.20000 AFIX 0 C012 1 0.880524 0.617939 0.402612 11.00000 0.01737 0.01304 = 0.01781 0.00078 -0.00352 -0.00691 C013 1 0.704178 0.369511 0.364428 11.00000 0.03039 0.01559 = 0.03844 -0.00118 -0.00588 -0.01059 AFIX 43 H013 2 0.697766 0.314655 0.359877 11.00000 -1.20000 AFIX 0 C014 1 0.711580 1.014995 0.827111 11.00000 0.02291 0.02201 = 0.02142 -0.00063 0.00109 -0.00721 AFIX 43 H014 2 0.662886 1.005137 0.791593 11.00000 -1.20000 AFIX 0 C015 1 0.170965 0.825586 0.771482 11.00000 0.01922 0.01278 = 0.01902 -0.00133 -0.00164 -0.00559 C016 1 0.587959 0.317190 0.676499 11.00000 0.01383 0.02392 = 0.02797 -0.00571 -0.00016 -0.00624 AFIX 43 H016 2 0.514534 0.350366 0.694453 11.00000 -1.20000 AFIX 0 C017 1 0.538547 0.896589 0.816473 11.00000 0.01918 0.01597 = 0.02270 -0.00176 -0.00329 -0.00670 AFIX 43 H017 2 0.579136 0.890740 0.767707 11.00000 -1.20000 AFIX 0 C018 1 0.280679 0.775744 0.797646 11.00000 0.01644 0.01998 = 0.02952 -0.00246 -0.00272 -0.00846 AFIX 43 H018 2 0.341680 0.779302 0.768326 11.00000 -1.20000 AFIX 0 C019 1 0.099025 0.765329 0.883935 11.00000 0.02477 0.02689 = 0.03233 0.00316 0.00270 -0.01110 AFIX 43 H019 2 0.038053 0.761629 0.913188 11.00000 -1.20000 AFIX 0 C01A 1 0.024035 0.910664 0.634225 11.00000 0.01792 0.01578 = 0.01828 0.00280 0.00025 -0.00783 C01B 1 0.339319 0.465839 0.892540 11.00000 0.01854 0.02399 = 0.02796 -0.00753 0.00038 -0.00407 AFIX 43 H01B 2 0.269497 0.511853 0.881891 11.00000 -1.20000 AFIX 0 C01C 1 0.861104 0.731817 0.682715 11.00000 0.02936 0.02551 = 0.01690 0.00021 0.00351 -0.00843 AFIX 43 H01C 2 0.860358 0.749106 0.627947 11.00000 -1.20000 AFIX 0 C01D 1 0.432802 0.460702 0.846886 11.00000 0.01904 0.02235 = 0.02209 -0.00065 -0.00028 -0.00698 AFIX 43 H01D 2 0.425902 0.502984 0.805207 11.00000 -1.20000 AFIX 0 C01E 1 0.612241 0.802700 0.326314 11.00000 0.02359 0.02013 = 0.01791 -0.00426 0.00042 -0.00270 AFIX 43 H01E 2 0.588518 0.817864 0.379817 11.00000 -1.20000 AFIX 0 C01F 1 1.067255 0.582868 0.348270 11.00000 0.01944 0.02727 = 0.02967 -0.00401 0.00221 -0.00852 AFIX 43 H01F 2 1.117908 0.567878 0.304349 11.00000 -1.20000 AFIX 0 C01G 1 -0.176348 0.982837 0.613030 11.00000 0.01641 0.02777 = 0.02677 0.00374 -0.00070 -0.00932 AFIX 43 H01G 2 -0.246379 1.026834 0.626729 11.00000 -1.20000 AFIX 0 C01H 1 0.031753 0.850524 0.573207 11.00000 0.02147 0.02339 = 0.02276 -0.00262 0.00051 -0.00898 AFIX 43 H01H 2 0.101268 0.805650 0.559847 11.00000 -1.20000 AFIX 0 C01I 1 0.627179 0.522633 0.690459 11.00000 0.02775 0.02111 = 0.02374 -0.00270 -0.00181 -0.01122 AFIX 43 H01I 2 0.628124 0.482437 0.651086 11.00000 -1.20000 AFIX 0 C01J 1 0.080581 0.818999 0.814577 11.00000 0.01857 0.02343 = 0.02700 0.00177 0.00133 -0.00867 AFIX 43 H01J 2 0.007307 0.850934 0.796563 11.00000 -1.20000 AFIX 0 C01K 1 0.208475 0.716459 0.910660 11.00000 0.03529 0.02444 = 0.02432 0.00699 -0.00659 -0.01174 AFIX 43 H01K 2 0.220713 0.680623 0.957963 11.00000 -1.20000 AFIX 0 C01L 1 0.348831 0.403022 0.953986 11.00000 0.02137 0.03069 = 0.02711 -0.00856 0.00323 -0.01423 AFIX 43 H01L 2 0.285387 0.406222 0.984374 11.00000 -1.20000 AFIX 0 C01M 1 0.863868 0.679284 0.844518 11.00000 0.02337 0.01774 = 0.01930 0.00229 -0.00424 -0.00438 AFIX 43 H01M 2 0.864530 0.661667 0.899190 11.00000 -1.20000 AFIX 0 C01N 1 0.160939 1.064569 0.668370 11.00000 0.03504 0.02565 = 0.02305 0.00034 -0.00045 -0.01510 AFIX 43 H01N 2 0.195300 1.044494 0.618166 11.00000 -1.20000 AFIX 0 C01O 1 0.606303 0.268219 0.606589 11.00000 0.02610 0.02869 = 0.02849 -0.00397 -0.00604 -0.01382 AFIX 43 H01O 2 0.545282 0.269292 0.576945 11.00000 -1.20000 AFIX 0 C01P 1 0.806429 0.216613 0.623649 11.00000 0.01954 0.02303 = 0.03299 -0.00440 0.00610 -0.00650 AFIX 43 H01P 2 0.879656 0.183018 0.605561 11.00000 -1.20000 AFIX 0 C01Q 1 0.715087 0.217662 0.580624 11.00000 0.03142 0.02349 = 0.02685 -0.00631 0.00166 -0.01335 AFIX 43 H01Q 2 0.727109 0.184057 0.533885 11.00000 -1.20000 AFIX 0 C01R 1 0.453248 0.334999 0.970422 11.00000 0.03125 0.02770 = 0.02087 0.00234 0.00283 -0.01367 AFIX 43 H01R 2 0.459792 0.292544 1.011868 11.00000 -1.20000 AFIX 0 C01S 1 0.813268 0.795687 0.740567 11.00000 0.01844 0.01736 = 0.02329 0.00318 0.00326 -0.00250 AFIX 43 H01S 2 0.780787 0.856261 0.725146 11.00000 -1.20000 AFIX 0 C01T 1 1.030191 0.610056 0.490985 11.00000 0.02875 0.03347 = 0.02421 0.00118 -0.01173 -0.01566 AFIX 43 H01T 2 1.054925 0.614942 0.542627 11.00000 -1.20000 AFIX 0 C01U 1 0.788371 0.265667 0.693555 11.00000 0.01441 0.02351 = 0.02452 0.00086 -0.00118 -0.00848 AFIX 43 H01U 2 0.849723 0.264300 0.722968 11.00000 -1.20000 AFIX 0 C01V 1 0.140784 1.150819 0.691398 11.00000 0.04105 0.02427 = 0.03743 0.00683 -0.00462 -0.02087 AFIX 43 H01V 2 0.160251 1.188918 0.656196 11.00000 -1.20000 AFIX 0 C01W 1 0.080961 1.038060 0.794714 11.00000 0.02499 0.02153 = 0.02594 -0.00138 0.00108 -0.01100 AFIX 43 H01W 2 0.060796 1.000339 0.829905 11.00000 -1.20000 AFIX 0 C01X 1 0.910173 0.642220 0.705660 11.00000 0.02544 0.01628 = 0.02742 -0.00670 0.00242 -0.00395 AFIX 43 H01X 2 0.941832 0.599299 0.666088 11.00000 -1.20000 AFIX 0 C01Y 1 0.091840 1.180700 0.766490 11.00000 0.02352 0.01790 = 0.04085 -0.00417 -0.01186 -0.00885 AFIX 43 H01Y 2 0.079495 1.238433 0.782314 11.00000 -1.20000 AFIX 0 C01Z 1 -0.168412 0.924349 0.552844 11.00000 0.02425 0.03652 = 0.02413 0.00740 -0.00905 -0.01819 AFIX 43 H01Z 2 -0.232812 0.929110 0.525404 11.00000 -1.20000 AFIX 0 C020 1 0.362460 0.930937 0.886478 11.00000 0.01406 0.02666 = 0.03872 -0.00677 -0.00165 -0.00385 AFIX 43 H020 2 0.284388 0.949479 0.885081 11.00000 -1.20000 AFIX 0 C021 1 0.912901 0.615566 0.786087 11.00000 0.02581 0.01260 = 0.02920 -0.00020 -0.00480 -0.00078 AFIX 43 H021 2 0.947514 0.555019 0.801216 11.00000 -1.20000 AFIX 0 C022 1 -0.064568 0.857954 0.532626 11.00000 0.02760 0.03607 = 0.02161 -0.00413 -0.00426 -0.01411 AFIX 43 H022 2 -0.059518 0.818245 0.491674 11.00000 -1.20000 AFIX 0 C023 1 1.104169 0.589516 0.425773 11.00000 0.01795 0.03248 = 0.03876 0.00415 -0.00763 -0.01284 AFIX 43 H023 2 1.179340 0.579987 0.433374 11.00000 -1.20000 AFIX 0 C024 1 0.422841 0.922856 0.815247 11.00000 0.02035 0.02421 = 0.03511 -0.00384 -0.01111 -0.00687 AFIX 43 H024 2 0.385740 0.935132 0.765629 11.00000 -1.20000 AFIX 0 C025 1 0.680560 0.758151 0.166806 11.00000 0.02758 0.02329 = 0.01480 -0.00216 -0.00507 -0.00943 AFIX 43 H025 2 0.703327 0.743415 0.113075 11.00000 -1.20000 AFIX 0 C026 1 0.610534 0.669722 0.725336 11.00000 0.02588 0.01965 = 0.03714 0.00335 -0.00396 -0.01141 AFIX 43 H026 2 0.601907 0.727796 0.709584 11.00000 -1.20000 AFIX 0 C027 1 0.620013 0.644125 0.806358 11.00000 0.03042 0.01672 = 0.03337 -0.00472 -0.00303 -0.01031 AFIX 43 H027 2 0.616624 0.685209 0.845569 11.00000 -1.20000 AFIX 0 C028 1 0.061581 1.124844 0.817526 11.00000 0.02540 0.02319 = 0.03266 -0.00870 -0.00175 -0.00885 AFIX 43 H028 2 0.027801 1.145116 0.867846 11.00000 -1.20000 AFIX 0 C029 1 0.634597 0.557411 0.829959 11.00000 0.03104 0.01713 = 0.02351 -0.00136 -0.00366 -0.01128 AFIX 43 H029 2 0.641419 0.540224 0.884946 11.00000 -1.20000 AFIX 0 C02A 1 0.726546 1.094871 0.821616 11.00000 0.02764 0.01940 = 0.03319 -0.00049 0.00460 -0.00743 AFIX 43 H02A 2 0.688811 1.138190 0.782024 11.00000 -1.20000 AFIX 0 C02B 1 0.774157 0.392148 0.311900 11.00000 0.02514 0.01716 = 0.03026 -0.00489 -0.00363 -0.00701 AFIX 43 H02B 2 0.815044 0.352481 0.271887 11.00000 -1.20000 AFIX 0 C02C 1 0.416347 0.911845 0.960163 11.00000 0.02214 0.03323 = 0.02877 -0.01070 0.00965 -0.01154 AFIX 43 H02C 2 0.375191 0.916005 1.008452 11.00000 -1.20000 AFIX 0 C02D 1 0.299052 0.721413 0.866540 11.00000 0.02148 0.02559 = 0.03556 0.00680 -0.01209 -0.00852 AFIX 43 H02D 2 0.372431 0.687907 0.883575 11.00000 -1.20000 AFIX 0 C02E 1 0.614081 0.845331 0.185474 11.00000 0.04613 0.02098 = 0.01977 0.00326 -0.01210 -0.01056 AFIX 43 H02E 2 0.592496 0.889551 0.144250 11.00000 -1.20000 AFIX 0 C02F 1 0.797775 1.110502 0.875077 11.00000 0.02904 0.01993 = 0.04757 -0.00767 0.01045 -0.01293 AFIX 43 H02F 2 0.807642 1.164399 0.871769 11.00000 -1.20000 AFIX 0 C02G 1 0.547698 0.330213 0.925241 11.00000 0.01709 0.02479 = 0.02003 -0.00066 0.00059 -0.00681 AFIX 43 H02G 2 0.617809 0.285094 0.936948 11.00000 -1.20000 AFIX 0 C02H 1 0.613792 0.609550 0.667524 11.00000 0.04124 0.02700 = 0.02450 0.00864 -0.00766 -0.01555 AFIX 43 H02H 2 0.606986 0.627133 0.612631 11.00000 -1.20000 AFIX 0 C02I 1 0.579093 0.867924 0.264510 11.00000 0.04403 0.01637 = 0.02211 -0.00096 -0.00942 0.00070 AFIX 43 H02I 2 0.533146 0.927036 0.276456 11.00000 -1.20000 AFIX 0 H00F 2 0.642996 0.772057 0.520884 11.00000 0.04378 H00E 2 0.932991 0.469989 1.030525 11.00000 0.04005 H00D 2 1.096199 0.265715 0.969892 11.00000 0.05183 H00I 2 0.384198 0.854367 0.624098 11.00000 0.06615 H00G 2 0.870213 0.389073 0.861974 11.00000 0.03370 H00H 2 0.544843 1.000574 0.575296 11.00000 0.05078 HKLF 5 REM ilya_sn2_neu_a.res in P-1 REM R1 = 0.0740 for 10490 Fo > 4sig(Fo) and 0.0867 for all 12525 data REM 836 parameters refined using 0 restraints END WGHT 0.0663 7.6586 REM Highest difference peak 0.998, deepest hole -0.536, 1-sigma level 0.104 Q1 1 0.7738 0.8950 0.8934 11.00000 0.05 1.00 Q2 1 0.6804 0.4456 0.8095 11.00000 0.05 0.82 Q3 1 0.5394 0.9344 0.5616 11.00000 0.05 0.82 Q4 1 0.4812 0.8332 0.5605 11.00000 0.05 0.76 Q5 1 1.0188 0.4423 0.9359 11.00000 0.05 0.67 Q6 1 0.7091 0.5898 0.3978 11.00000 0.05 0.67 Q7 1 0.1256 0.8425 0.6886 11.00000 0.05 0.66 Q8 1 0.6335 0.3298 0.8135 11.00000 0.05 0.54 Q9 1 0.1812 0.9494 0.6897 11.00000 0.05 0.54 Q10 1 0.4040 0.9075 0.6446 11.00000 0.05 0.52 Q11 1 0.7627 0.6952 0.3934 11.00000 0.05 0.51 Q12 1 0.7218 0.7916 0.8961 11.00000 0.05 0.46 Q13 1 0.9768 0.3343 0.9404 11.00000 0.05 0.46 Q14 1 0.5127 0.8941 0.2214 11.00000 0.05 0.45 Q15 1 0.2808 0.9122 0.6266 11.00000 0.05 0.44 Q16 1 0.7023 0.7206 0.4798 11.00000 0.05 0.43 Q17 1 0.8425 0.8258 0.8129 11.00000 0.05 0.42 Q18 1 0.3555 0.7764 0.7309 11.00000 0.05 0.42 Q19 1 1.1443 0.3110 0.9550 11.00000 0.05 0.42 Q20 1 0.9046 0.3806 1.0273 11.00000 0.05 0.41 ; _shelx_res_checksum 82675 _shelx_hkl_file ; -2 0 0 153232 5023 -2 2 0 0 153232 5023 1 3 0 0 50807 2345 1 4 0 0 323372 6403 1 5 0 0 70992 7316 1 6 0 0 68906 2546 1 7 0 0 85481 4447 1 8 0 0 15533 2030 1 9 0 0 19319 2410 1 10 0 0 64941 4638 1 11 0 0 129498 11907 1 12 0 0 87143 10169 1 13 0 0 12176 4366 1 14 0 0 16687 4958 1 -14 1 0 72420 10286 1 -13 1 0 24443 5900 1 -12 1 0 -229 1196 1 -11 1 0 67363 8872 1 -10 1 0 203269 7630 1 -9 1 0 95104 5100 1 -8 1 0 2235 507 1 -7 1 0 35264 2728 1 -6 1 0 62432 3320 1 -5 1 0 5391 1098 1 -4 1 0 603612 8310 1 3 -1 0 2540487 60110 -2 -3 1 0 2540487 60110 1 2 -1 0 1339 641 -2 -2 1 0 1339 641 1 2 1 0 39661 2065 1 3 1 0 7098582 390956 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18526 5266 -2 0 -1 17 18526 5266 1 -1 1 17 69631 10229 -2 1 -1 17 69631 10229 1 -2 1 17 28552 6190 -2 2 -1 17 28552 6190 1 -3 1 17 3234 1370 -2 3 -1 17 3234 1370 1 4 -1 17 24083 4232 1 5 -1 17 146 570 1 6 -1 17 40876 8114 1 7 -1 17 18094 6055 1 8 -1 17 19655 6141 1 -8 0 17 29988 7524 1 -7 0 17 16881 6302 1 -6 0 17 3959 3288 1 -5 0 17 1201 1653 1 -4 0 17 29578 7167 1 -3 0 17 153741 15712 1 -2 0 17 6228 2719 1 1 0 17 87660 11524 -2 -1 0 17 87660 11524 1 0 0 17 36291 7233 -2 0 0 17 36291 7233 1 -1 0 17 83029 10972 -2 1 0 17 83029 10972 1 2 0 17 12499 4020 1 3 0 17 217267 17823 1 4 0 17 11881 3135 1 5 0 17 -137 2310 1 6 0 17 14322 4747 1 7 0 17 32825 7776 1 8 0 17 2713 2664 1 -7 1 17 7060 4922 1 -6 1 17 23979 6392 1 -5 1 17 1356 997 1 -4 1 17 19035 5388 1 3 -1 17 7347 3101 -2 -3 1 17 7347 3101 1 2 -1 17 16415 6027 -2 -2 1 17 16415 6027 1 1 -1 17 56201 9217 -2 -1 1 17 56201 9217 1 0 -1 17 6472 3526 -2 0 1 17 6472 3526 1 1 1 17 16306 4728 1 2 1 17 22471 5524 1 3 1 17 2398 2676 1 4 1 17 4091 2155 1 5 1 17 30385 6858 1 6 1 17 113253 13279 1 7 1 17 16872 3223 1 8 1 17 5227 3714 1 -7 2 17 -1552 2547 1 -6 2 17 103207 13717 1 -5 2 17 12523 4264 1 4 -2 17 22197 5597 -2 -4 2 17 22197 5597 1 3 -2 17 33793 7318 -2 -3 2 17 33793 7318 1 2 -2 17 102518 13036 -2 -2 2 17 102518 13036 1 -1 2 17 62793 9524 1 0 2 17 1560 1331 1 1 2 17 5170 3213 1 2 2 17 72900 10250 1 3 2 17 3066 2269 1 4 2 17 755 638 1 5 2 17 21119 5495 1 6 2 17 39457 5274 1 7 2 17 29089 4530 1 8 2 17 -420 443 1 9 2 17 50005 13351 1 6 -3 17 6506 4135 -2 -6 3 17 6506 4135 1 5 -3 17 30834 7602 -2 -5 3 17 30834 7602 1 4 -3 17 22013 6034 -2 -4 3 17 22013 6034 1 3 -3 17 8136 2933 -2 -3 3 17 8136 2933 1 -2 3 17 10036 3288 1 -1 3 17 34048 7207 1 0 3 17 45764 8026 1 1 3 17 82319 11163 1 2 3 17 8643 4583 1 3 3 17 26280 6509 1 4 3 17 5877 4580 1 5 3 17 6770 3995 1 6 3 17 4555 1788 1 7 3 17 55563 6330 1 8 3 17 -1716 1811 1 9 3 17 28808 7270 1 6 -4 17 6473 3545 -2 -6 4 17 6473 3545 1 5 -4 17 14149 4901 -2 -5 4 17 14149 4901 1 -4 4 17 5979 3400 1 -3 4 17 38740 8089 1 -2 4 17 72877 10779 1 -1 4 17 16865 4505 1 0 4 17 13205 5246 1 1 4 17 95174 12195 1 2 4 17 31968 6964 1 4 4 17 12615 3964 1 5 4 17 4565 2517 1 6 4 17 11782 2587 1 7 4 17 -694 1089 1 8 4 17 64582 6873 1 9 4 17 6760 3180 1 -5 5 17 68969 11175 1 -4 5 17 24969 6657 1 -3 5 17 139848 15173 1 -2 5 17 5840 3420 1 -1 5 17 103121 12722 1 0 5 17 9877 5195 1 1 5 17 17504 5837 1 2 5 17 26059 6560 1 4 5 17 19612 3480 1 5 5 17 1693 853 1 6 5 17 4016 2838 1 7 5 17 366 1771 1 8 5 17 1977 1835 1 -5 6 17 14293 5454 1 -4 6 17 94213 12638 1 -3 6 17 13410 5626 1 -2 6 17 95060 12898 1 -1 6 17 17027 5285 1 0 6 17 -1649 1649 1 1 6 17 39042 7756 1 2 6 17 7855 3970 1 3 6 17 -82 921 1 4 6 17 7434 3583 1 5 6 17 38799 7774 1 6 6 17 194050 16966 1 7 6 17 1883 2848 1 8 6 17 10257 3744 1 9 6 17 2184 1394 1 -4 7 17 1246 3309 1 -3 7 17 1819 974 1 -2 7 17 2071 2916 1 -1 7 17 91881 12126 1 0 7 17 -1181 1350 1 1 7 17 160654 16819 1 2 7 17 20530 5943 1 3 7 17 31244 7653 1 4 7 17 -45 1127 1 5 7 17 8080 3741 1 6 7 17 1185 808 1 7 7 17 604 306 1 8 7 17 56811 9181 1 9 7 17 51587 8789 1 -3 8 17 6796 2243 1 -2 8 17 35519 8448 1 -1 8 17 18451 5279 1 0 8 17 53824 10307 1 1 8 17 10720 4337 1 2 8 17 17418 5814 1 3 8 17 1702 1236 1 4 8 17 51294 8930 1 5 8 17 -852 2599 1 6 8 17 7149 3557 1 7 8 17 2108 1377 1 8 8 17 30738 7650 1 -2 9 17 10884 4491 1 -1 9 17 3075 2577 1 0 9 17 15026 5761 1 1 9 17 2380 1226 1 2 9 17 4920 1360 1 3 9 17 33254 8545 1 4 9 17 1426 1400 1 5 9 17 43705 9047 1 6 9 17 48825 9040 1 7 9 17 18392 5931 1 8 9 17 13863 5363 1 -1 10 17 41944 9353 1 0 10 17 -703 2266 1 1 10 17 1047 1494 1 2 10 17 6059 3378 1 3 10 17 7113 2937 1 4 10 17 35238 8619 1 5 10 17 3628 2796 1 6 10 17 162877 17188 1 7 10 17 48589 9353 1 1 11 17 35223 8631 1 2 11 17 21757 7292 1 3 11 17 62973 11437 1 4 11 17 4056 3816 1 5 11 17 76181 12046 1 -6 -11 16 31232 7720 -2 6 11 17 31232 7720 1 -3 -9 18 22570 6734 1 -5 -8 18 23974 6691 1 -4 -8 18 5414 4096 1 -3 -8 18 18760 5548 1 -2 -8 18 9265 3710 1 -1 -8 18 4984 3056 1 0 -8 18 2954 3237 1 -6 -7 18 8266 4377 1 -5 -7 18 -1056 1090 1 -4 -7 18 2524 479 1 -3 -7 18 9837 4940 1 -2 -7 18 1543 1469 1 -1 -7 18 2411 2378 1 0 -7 18 50905 9344 1 1 -7 18 3316 2750 1 2 -7 18 76832 8324 1 -6 -6 18 323 436 1 -5 -6 18 2637 379 1 -4 -6 18 1873 714 1 -3 -6 18 4136 3402 1 -2 -6 18 4282 1719 1 -1 -6 18 79569 11518 1 0 -6 18 53508 9673 1 1 -6 18 86101 11700 1 2 -6 18 38046 5678 1 3 -6 18 104210 9435 1 -7 -5 18 2565 2410 1 -6 -5 18 5952 3653 1 -5 -5 18 41144 8718 1 -4 -5 18 118653 14608 1 -3 -5 18 2376 1797 1 -2 -5 18 73357 11545 1 -1 -5 18 35 330 1 0 -5 18 101490 13256 1 1 -5 18 17421 5040 1 2 -5 18 26149 4609 1 3 -5 18 11637 3095 1 4 -5 18 13650 5421 1 -7 -4 18 63212 10855 1 -6 -4 18 4263 3764 1 -5 -4 18 4725 3287 1 -4 -4 18 20324 6241 1 -3 -4 18 2614 2607 1 -2 -4 18 50977 9654 1 -1 -4 18 4328 3046 1 0 -4 18 2003 3022 1 1 -4 18 2433 1243 1 2 -4 18 98247 12147 1 3 -4 18 22299 4531 1 4 -4 18 206072 13095 1 -5 4 18 17446 5119 -2 5 -4 18 17446 5119 1 -7 -3 18 9676 4207 1 -6 -3 18 18930 6041 1 -5 -3 18 10720 4515 1 -4 -3 18 4981 3299 1 -3 -3 18 2112 2218 1 -2 -3 18 18549 5615 1 -1 -3 18 20638 5782 1 0 -3 18 59673 10474 1 1 -3 18 157548 16106 1 2 -3 18 4507 2550 1 -3 3 18 3401 2738 -2 3 -3 18 3401 2738 1 -4 3 18 43819 6273 -2 4 -3 18 43819 6273 1 -5 3 18 16852 3529 -2 5 -3 18 16852 3529 1 -7 -2 18 4688 3356 1 -6 -2 18 9769 4735 1 -5 -2 18 4245 3160 1 -4 -2 18 35349 8217 1 -3 -2 18 23884 7269 1 -2 -2 18 11910 5253 1 -1 -2 18 117395 14097 1 0 -2 18 9478 4171 1 1 -2 18 71415 10707 1 -2 2 18 -2402 3028 -2 2 -2 18 -2402 3028 1 -3 2 18 15623 3494 -2 3 -2 18 15623 3494 1 -4 2 18 19041 3870 -2 4 -2 18 19041 3870 1 5 -2 18 11467 3094 1 6 -2 18 31046 7314 1 -7 -1 18 101411 14296 1 -6 -1 18 1148 2330 1 -5 -1 18 32533 8302 1 -4 -1 18 62071 10734 1 -3 -1 18 1420 1951 1 -2 -1 18 99399 12816 1 -1 -1 18 173980 17165 1 0 1 18 76238 11016 -2 0 -1 18 76238 11016 1 -1 1 18 12427 4880 -2 1 -1 18 12427 4880 1 -2 1 18 57813 9385 -2 2 -1 18 57813 9385 1 -3 1 18 122062 9921 -2 3 -1 18 122062 9921 1 4 -1 18 30307 4944 1 5 -1 18 14517 5058 1 6 -1 18 8724 4407 1 -6 0 18 29116 7681 1 -5 0 18 12416 5151 1 -4 0 18 13311 5500 1 -3 0 18 3861 2760 1 -2 0 18 4608 2874 1 1 0 18 13749 4620 -2 -1 0 18 13749 4620 1 0 0 18 25082 6006 -2 0 0 18 25082 6006 1 -1 0 18 21729 6161 -2 1 0 18 21729 6161 1 2 0 18 7760 3710 1 3 0 18 4666 2163 1 4 0 18 22609 3818 1 5 0 18 40774 8302 1 6 0 18 15748 5639 1 7 0 18 15993 6626 1 -6 1 18 648 1490 1 -5 1 18 17936 5751 1 -4 1 18 23878 6275 1 3 -1 18 89047 12196 -2 -3 1 18 89047 12196 1 2 -1 18 21252 5555 -2 -2 1 18 21252 5555 1 1 -1 18 24938 5970 -2 -1 1 18 24938 5970 1 0 -1 18 151605 15378 -2 0 1 18 151605 15378 1 1 1 18 153934 15326 1 2 1 18 82956 11666 1 3 1 18 10885 4345 1 4 1 18 19486 4478 1 5 1 18 66111 10478 1 6 1 18 30492 7069 1 7 1 18 17249 6605 1 -6 2 18 16658 6038 1 -5 2 18 19484 6546 1 4 -2 18 4223 1914 -2 -4 2 18 4223 1914 1 3 -2 18 10392 4012 -2 -3 2 18 10392 4012 1 2 -2 18 -847 847 -2 -2 2 18 -847 847 1 -1 2 18 24196 6747 1 0 2 18 21220 6026 1 1 2 18 39059 8397 1 2 2 18 49965 8543 1 3 2 18 56429 9307 1 4 2 18 38773 8100 1 5 2 18 742 2501 1 6 2 18 20704 4076 1 7 2 18 2706 1625 1 5 -3 18 12494 4828 -2 -5 3 18 12494 4828 1 4 -3 18 39304 8272 -2 -4 3 18 39304 8272 1 3 -3 18 1539 594 -2 -3 3 18 1539 594 1 -2 3 18 1257 1900 1 -1 3 18 167764 16450 1 0 3 18 64503 9933 1 1 3 18 20276 5901 1 2 3 18 9708 4939 1 3 3 18 12468 4913 1 4 3 18 26723 6225 1 5 3 18 2373 1776 1 6 3 18 11299 3420 1 7 3 18 28719 4562 1 5 -4 18 28154 6932 -2 -5 4 18 28154 6932 1 -4 4 18 215027 19601 1 -3 4 18 40756 8137 1 -2 4 18 24716 6665 1 -1 4 18 2563 2202 1 0 4 18 15443 4922 1 1 4 18 2908 2126 1 2 4 18 46555 8760 1 4 4 18 39062 7676 1 5 4 18 107221 8939 1 6 4 18 44306 5633 1 7 4 18 7573 4405 1 8 4 18 60984 9854 1 -4 5 18 25958 6386 1 -3 5 18 6237 2948 1 -2 5 18 9260 4890 1 -1 5 18 8449 3986 1 0 5 18 75581 11413 1 1 5 18 69999 10689 1 4 5 18 18416 7607 1 5 5 18 64965 10550 1 6 5 18 3205 3069 1 7 5 18 9622 4085 1 8 5 18 987 1267 1 -3 6 18 51095 10254 1 -2 6 18 52275 9631 1 -1 6 18 7663 4914 1 0 6 18 20169 6544 1 2 6 18 721 2513 1 3 6 18 2615 1729 1 4 6 18 13017 4967 1 5 6 18 17910 5479 1 6 6 18 -773 2155 1 7 6 18 35951 7511 1 -2 7 18 6172 4957 1 -1 7 18 100730 13196 1 0 7 18 44197 10392 1 1 7 18 6320 3561 1 2 7 18 2155 957 1 3 7 18 5694 4088 1 4 7 18 7095 3190 1 5 7 18 4871 2141 1 6 7 18 9622 4202 1 7 7 18 7099 3125 1 -1 8 18 3963 1290 1 0 8 18 5288 3353 1 1 8 18 -148 2414 1 2 8 18 3822 3737 1 3 8 18 2826 2825 1 4 8 18 48662 9222 1 5 8 18 10357 4260 1 6 8 18 89247 12147 1 7 8 18 3579 2398 1 0 9 18 3749 3660 1 1 9 18 162854 17742 1 2 9 18 28242 7183 1 3 9 18 86689 12753 1 4 9 18 5762 3717 1 5 9 18 17561 5143 1 6 9 18 45906 9414 1 2 10 18 56663 11196 1 3 10 18 21019 7489 1 4 10 18 23457 7166 1 5 10 18 12735 5122 1 -4 -6 19 10300 3454 1 -3 -6 19 3693 3937 1 -2 -6 19 47748 9638 1 -1 -6 19 -133 1814 1 0 -6 19 885 1980 1 -5 -5 19 -2211 2673 1 -4 -5 19 14364 5384 1 -3 -5 19 24972 7274 1 -2 -5 19 46779 9181 1 -1 -5 19 7755 4299 1 0 -5 19 27690 7234 1 1 -5 19 3150 2568 1 2 -5 19 34178 5725 1 -5 -4 19 -1955 2195 1 -4 -4 19 16157 6135 1 -3 -4 19 4934 3663 1 -2 -4 19 2409 3794 1 -1 -4 19 4914 3729 1 0 -4 19 6513 4567 1 1 -4 19 57758 10146 1 2 -4 19 4294 1958 1 3 -4 19 32433 5331 1 -5 -3 19 9562 5187 1 -4 -3 19 85353 12911 1 -3 -3 19 2219 1944 1 -2 -3 19 51050 10244 1 -1 -3 19 16794 5649 1 0 -3 19 57798 10687 1 1 -3 19 91497 12553 1 2 -3 19 2075 1912 1 -3 3 19 433 872 -2 3 -3 19 433 872 1 -4 3 19 40501 6113 -2 4 -3 19 40501 6113 1 -5 -2 19 1217 1293 1 -4 -2 19 17877 6474 1 -3 -2 19 45845 9453 1 -2 -2 19 22075 6329 1 -1 -2 19 17960 6064 1 0 -2 19 1198 881 1 1 -2 19 5659 2789 1 -2 2 19 22137 6005 -2 2 -2 19 22137 6005 1 -3 2 19 49632 6685 -2 3 -2 19 49632 6685 1 -4 2 19 46596 6233 -2 4 -2 19 46596 6233 1 -5 -1 19 5805 4163 1 -4 -1 19 6537 3768 1 -3 -1 19 24858 6795 1 -2 -1 19 4432 3927 1 -1 -1 19 10123 4162 1 0 1 19 3247 3056 -2 0 -1 19 3247 3056 1 -1 1 19 17068 5290 -2 1 -1 19 17068 5290 1 -2 1 19 24990 7220 -2 2 -1 19 24990 7220 1 -3 1 19 13267 3437 -2 3 -1 19 13267 3437 1 4 -1 19 13471 3740 1 5 -1 19 22396 5679 1 -5 0 19 20487 7070 1 -4 0 19 73277 11781 1 -3 0 19 4795 3600 1 -2 0 19 35058 8001 1 1 0 19 20380 6038 -2 -1 0 19 20380 6038 1 0 0 19 3356 2828 -2 0 0 19 3356 2828 1 -1 0 19 43028 8422 -2 1 0 19 43028 8422 1 2 0 19 13455 4633 1 3 0 19 1278 2659 1 4 0 19 35640 5903 1 5 0 19 27925 7128 1 -5 1 19 4662 3457 1 -4 1 19 31332 7535 1 3 -1 19 34769 7867 -2 -3 1 19 34769 7867 1 2 -1 19 21010 6070 -2 -2 1 19 21010 6070 1 1 -1 19 54327 9522 -2 -1 1 19 54327 9522 1 0 -1 19 10526 4240 -2 0 1 19 10526 4240 1 1 1 19 13734 4491 1 2 1 19 1791 2163 1 3 1 19 26269 6066 1 4 1 19 5445 2738 1 5 1 19 1126 385 1 6 1 19 28253 6786 1 4 -2 19 49917 9524 -2 -4 2 19 49917 9524 1 3 -2 19 23717 6556 -2 -3 2 19 23717 6556 1 2 -2 19 29803 7276 -2 -2 2 19 29803 7276 1 -1 2 19 21058 6219 1 0 2 19 -611 1571 1 1 2 19 26903 6874 1 2 2 19 22184 6819 1 3 2 19 71444 7839 1 4 2 19 39105 8059 1 5 2 19 45055 8958 1 6 2 19 13787 3278 1 4 -3 19 12926 4891 -2 -4 3 19 12926 4891 1 3 -3 19 -1351 2270 -2 -3 3 19 -1351 2270 1 -2 3 19 1920 2324 1 -1 3 19 80737 11963 1 0 3 19 85436 12030 1 1 3 19 48996 9200 1 2 3 19 137476 15503 1 3 3 19 1969 2271 1 4 3 19 21145 7452 1 5 3 19 1509 1652 1 6 3 19 1712 1402 1 -3 4 19 16414 4930 1 -2 4 19 3433 2456 1 -1 4 19 19949 6374 1 0 4 19 16087 5562 1 1 4 19 37783 8011 1 2 4 19 195 2111 1 5 4 19 16048 5372 1 6 4 19 9091 3736 1 -2 5 19 6621 3882 1 -1 5 19 27412 6875 1 0 5 19 49397 9401 1 1 5 19 32867 7780 1 3 5 19 6018 4058 1 4 5 19 8637 4507 1 5 5 19 3506 2429 1 6 5 19 8304 3999 1 -1 6 19 28200 6769 1 0 6 19 -2174 3106 1 2 6 19 10433 6571 1 3 6 19 11589 4319 1 4 6 19 10684 4896 1 5 6 19 48605 8957 1 6 6 19 6395 3320 1 0 7 19 17055 7355 1 2 7 19 45963 9763 1 3 7 19 -1133 1133 1 4 7 19 64 3235 1 5 7 19 1453 3412 1 2 8 19 11917 5722 1 3 8 19 -1453 1453 1 4 8 19 18306 5613 1 -2 -3 20 21226 6367 1 -1 -3 20 1184 2326 1 0 -3 20 52892 10020 1 1 -3 20 130118 15297 1 -2 -2 20 6483 4626 1 -1 -2 20 27046 6916 1 0 -2 20 34764 8176 1 1 -2 20 117850 14494 1 -2 2 20 17616 5829 -2 2 -2 20 17616 5829 1 -3 -1 20 9707 4570 1 -2 -1 20 46000 9914 1 -1 -1 20 33953 8139 1 0 1 20 8309 3492 -2 0 -1 20 8309 3492 1 -1 1 20 15138 4816 -2 1 -1 20 15138 4816 1 -2 1 20 17297 5331 -2 2 -1 20 17297 5331 1 -2 0 20 9981 4613 1 1 0 20 3239 2374 -2 -1 0 20 3239 2374 1 0 0 20 30233 7479 -2 0 0 20 30233 7479 1 -1 0 20 1108 843 -2 1 0 20 1108 843 1 2 0 20 25294 6915 1 3 0 20 20632 4482 1 2 -1 20 33894 8245 -2 -2 1 20 33894 8245 1 1 -1 20 3334 3024 -2 -1 1 20 3334 3024 1 0 -1 20 19230 5881 -2 0 1 20 19230 5881 1 1 1 20 77457 11769 1 2 1 20 32329 8026 1 3 1 20 17302 4193 1 2 -2 20 10762 5053 -2 -2 2 20 10762 5053 1 -1 2 20 51938 10032 1 0 2 20 33775 7827 1 1 2 20 90996 12850 1 2 2 20 25705 6651 1 3 2 20 157 945 1 -1 3 20 50487 10178 1 0 3 20 20841 6894 1 1 3 20 11922 5040 1 2 3 20 10902 5318 1 3 3 20 -212 1553 1 0 4 20 2275 3820 1 1 4 20 18878 6709 1 2 4 20 61906 10984 1 1 5 20 2661 2739 1 ; _shelx_hkl_checksum 34433 _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 1.529 _oxdiff_exptl_absorpt_empirical_full_min 0.717 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 P001 P 0.74388(9) 0.84722(7) 0.90067(7) 0.0153(2) Uani 1 1 d . P002 P 0.15247(9) 0.89894(7) 0.68314(7) 0.0159(2) Uani 1 1 d . P003 P 0.73278(9) 0.63884(7) 0.39396(6) 0.0139(2) Uani 1 1 d . P004 P 0.51203(9) 0.88742(7) 0.56122(7) 0.0177(2) Uani 1 1 d . P005 P 0.66334(9) 0.38412(7) 0.80784(7) 0.0150(2) Uani 1 1 d . P006 P 0.99169(9) 0.39297(7) 0.93685(7) 0.0160(2) Uani 1 1 d . O007 O 0.6685(2) 0.67761(19) 0.46990(18) 0.0186(6) Uani 1 1 d . O008 O 0.7809(3) 0.8066(2) 0.98336(18) 0.0216(7) Uani 1 1 d . O009 O 1.0771(3) 0.4320(2) 0.9226(2) 0.0240(7) Uani 1 1 d . O00A O 0.2500(2) 0.8642(2) 0.62510(19) 0.0213(7) Uani 1 1 d . O00B O 0.4505(3) 0.9180(2) 0.48319(19) 0.0222(7) Uani 1 1 d . O00C O 0.7652(2) 0.34494(19) 0.86067(19) 0.0202(7) Uani 1 1 d . O00D O 1.0395(3) 0.2890(2) 0.9428(2) 0.0261(8) Uani 1 1 d . O00E O 0.9216(3) 0.4256(2) 1.0158(2) 0.0258(7) Uani 1 1 d . O00F O 0.6360(2) 0.8189(2) 0.5498(2) 0.0216(7) Uani 1 1 d . O00G O 0.9110(3) 0.4158(2) 0.8641(2) 0.0253(7) Uani 1 1 d . O00H O 0.5224(3) 0.9639(2) 0.6087(2) 0.0276(8) Uani 1 1 d . O00I O 0.4569(3) 0.8395(2) 0.6188(2) 0.0319(8) Uani 1 1 d . C00J C 0.7137(3) 0.6922(3) 0.2279(3) 0.0174(8) Uani 1 1 d . H00J H 0.757834 0.632947 0.215126 0.021 Uiso 1 1 calc R C00K C 0.6391(3) 0.4959(3) 0.7716(3) 0.0169(8) Uani 1 1 d . C00L C 0.6813(3) 0.7142(3) 0.3082(3) 0.0148(8) Uani 1 1 d . C00M C 0.6525(4) 0.5093(3) 0.4302(3) 0.0212(9) Uani 1 1 d . H00M H 0.611004 0.548817 0.470119 0.025 Uiso 1 1 calc R C00N C 0.8538(4) 1.0457(3) 0.9331(3) 0.0290(11) Uani 1 1 d . H00N H 0.901620 1.056224 0.968989 0.035 Uiso 1 1 calc R C00O C 0.8136(3) 0.7697(3) 0.8217(3) 0.0166(8) Uani 1 1 d . C00P C 0.9552(4) 0.5986(3) 0.3368(3) 0.0194(9) Uani 1 1 d . H00P H 0.929770 0.596205 0.284755 0.023 Uiso 1 1 calc R C00Q C 0.5327(4) 0.8863(3) 0.9621(3) 0.0214(9) Uani 1 1 d . H00Q H 0.569157 0.874099 1.011999 0.026 Uiso 1 1 calc R C00R C 0.7689(3) 0.9489(3) 0.8855(3) 0.0184(9) Uani 1 1 d . C00S C 0.8400(4) 0.9652(3) 0.9387(3) 0.0238(10) Uani 1 1 d . H00S H 0.878320 0.921954 0.978226 0.029 Uiso 1 1 calc R C00T C 0.5381(4) 0.3921(3) 0.8630(3) 0.0179(9) Uani 1 1 d . C00U C 0.6437(4) 0.4276(3) 0.4236(3) 0.0291(11) Uani 1 1 d . H00U H 0.596731 0.411998 0.459370 0.035 Uiso 1 1 calc R C00V C 0.7228(3) 0.5327(3) 0.3774(3) 0.0167(8) Uani 1 1 d . C00W C 0.1303(4) 1.0079(3) 0.7195(3) 0.0188(9) Uani 1 1 d . C00X C 0.6792(4) 0.3171(3) 0.7203(3) 0.0176(9) Uani 1 1 d . C00Y C 0.9185(4) 0.6235(3) 0.4796(3) 0.0209(9) Uani 1 1 d . H00Y H 0.868662 0.636327 0.523988 0.025 Uiso 1 1 calc R C00Z C 0.7842(4) 0.4733(3) 0.3181(3) 0.0193(9) Uani 1 1 d . H00Z H 0.832073 0.488222 0.282563 0.023 Uiso 1 1 calc R C010 C 0.5946(3) 0.8788(3) 0.8904(3) 0.0166(8) Uani 1 1 d . C011 C -0.0802(4) 0.9771(3) 0.6541(3) 0.0229(9) Uani 1 1 d . H011 H -0.085977 1.017492 0.694536 0.027 Uiso 1 1 calc R C012 C 0.8805(3) 0.6179(3) 0.4026(3) 0.0158(8) Uani 1 1 d . C013 C 0.7042(4) 0.3695(3) 0.3644(3) 0.0275(11) Uani 1 1 d . H013 H 0.697766 0.314655 0.359877 0.033 Uiso 1 1 calc R C014 C 0.7116(4) 1.0150(3) 0.8271(3) 0.0227(9) Uani 1 1 d . H014 H 0.662886 1.005137 0.791593 0.027 Uiso 1 1 calc R C015 C 0.1710(4) 0.8256(3) 0.7715(3) 0.0172(8) Uani 1 1 d . C016 C 0.5880(4) 0.3172(3) 0.6765(3) 0.0222(9) Uani 1 1 d . H016 H 0.514534 0.350366 0.694453 0.027 Uiso 1 1 calc R C017 C 0.5385(4) 0.8966(3) 0.8165(3) 0.0193(9) Uani 1 1 d . H017 H 0.579136 0.890740 0.767707 0.023 Uiso 1 1 calc R C018 C 0.2807(4) 0.7757(3) 0.7976(3) 0.0215(9) Uani 1 1 d . H018 H 0.341680 0.779302 0.768326 0.026 Uiso 1 1 calc R C019 C 0.0990(4) 0.7653(3) 0.8839(3) 0.0279(10) Uani 1 1 d . H019 H 0.038053 0.761629 0.913188 0.033 Uiso 1 1 calc R C01A C 0.0240(4) 0.9107(3) 0.6342(3) 0.0171(8) Uani 1 1 d . C01B C 0.3393(4) 0.4658(3) 0.8925(3) 0.0247(10) Uani 1 1 d . H01B H 0.269497 0.511853 0.881891 0.030 Uiso 1 1 calc R C01C C 0.8611(4) 0.7318(3) 0.6827(3) 0.0248(10) Uani 1 1 d . H01C H 0.860358 0.749106 0.627947 0.030 Uiso 1 1 calc R C01D C 0.4328(4) 0.4607(3) 0.8469(3) 0.0215(9) Uani 1 1 d . H01D H 0.425902 0.502984 0.805207 0.026 Uiso 1 1 calc R C01E C 0.6122(4) 0.8027(3) 0.3263(3) 0.0223(9) Uani 1 1 d . H01E H 0.588518 0.817864 0.379817 0.027 Uiso 1 1 calc R C01F C 1.0673(4) 0.5829(3) 0.3483(3) 0.0256(10) Uani 1 1 d . H01F H 1.117908 0.567878 0.304349 0.031 Uiso 1 1 calc R C01G C -0.1763(4) 0.9828(3) 0.6130(3) 0.0236(10) Uani 1 1 d . H01G H -0.246379 1.026834 0.626729 0.028 Uiso 1 1 calc R C01H C 0.0318(4) 0.8505(3) 0.5732(3) 0.0225(9) Uani 1 1 d . H01H H 0.101268 0.805650 0.559847 0.027 Uiso 1 1 calc R C01I C 0.6272(4) 0.5226(3) 0.6905(3) 0.0236(10) Uani 1 1 d . H01I H 0.628124 0.482437 0.651086 0.028 Uiso 1 1 calc R C01J C 0.0806(4) 0.8190(3) 0.8146(3) 0.0230(9) Uani 1 1 d . H01J H 0.007307 0.850934 0.796563 0.028 Uiso 1 1 calc R C01K C 0.2085(4) 0.7165(3) 0.9107(3) 0.0281(11) Uani 1 1 d . H01K H 0.220713 0.680623 0.957963 0.034 Uiso 1 1 calc R C01L C 0.3488(4) 0.4030(3) 0.9540(3) 0.0250(10) Uani 1 1 d . H01L H 0.285387 0.406222 0.984374 0.030 Uiso 1 1 calc R C01M C 0.8639(4) 0.6793(3) 0.8445(3) 0.0213(9) Uani 1 1 d . H01M H 0.864530 0.661667 0.899190 0.026 Uiso 1 1 calc R C01N C 0.1609(4) 1.0646(3) 0.6684(3) 0.0270(10) Uani 1 1 d . H01N H 0.195300 1.044494 0.618166 0.032 Uiso 1 1 calc R C01O C 0.6063(4) 0.2682(3) 0.6066(3) 0.0266(10) Uani 1 1 d . H01O H 0.545282 0.269292 0.576945 0.032 Uiso 1 1 calc R C01P C 0.8064(4) 0.2166(3) 0.6236(3) 0.0258(10) Uani 1 1 d . H01P H 0.879656 0.183018 0.605561 0.031 Uiso 1 1 calc R C01Q C 0.7151(4) 0.2177(3) 0.5806(3) 0.0264(10) Uani 1 1 d . H01Q H 0.727109 0.184057 0.533885 0.032 Uiso 1 1 calc R C01R C 0.4532(4) 0.3350(3) 0.9704(3) 0.0261(10) Uani 1 1 d . H01R H 0.459792 0.292544 1.011868 0.031 Uiso 1 1 calc R C01S C 0.8133(4) 0.7957(3) 0.7406(3) 0.0213(9) Uani 1 1 d . H01S H 0.780787 0.856261 0.725146 0.026 Uiso 1 1 calc R C01T C 1.0302(4) 0.6101(3) 0.4910(3) 0.0276(10) Uani 1 1 d . H01T H 1.054925 0.614942 0.542627 0.033 Uiso 1 1 calc R C01U C 0.7884(4) 0.2657(3) 0.6936(3) 0.0205(9) Uani 1 1 d . H01U H 0.849723 0.264300 0.722968 0.025 Uiso 1 1 calc R C01V C 0.1408(5) 1.1508(3) 0.6914(3) 0.0319(12) Uani 1 1 d . H01V H 0.160251 1.188918 0.656196 0.038 Uiso 1 1 calc R C01W C 0.0810(4) 1.0381(3) 0.7947(3) 0.0236(10) Uani 1 1 d . H01W H 0.060796 1.000339 0.829905 0.028 Uiso 1 1 calc R C01X C 0.9102(4) 0.6422(3) 0.7057(3) 0.0243(10) Uani 1 1 d . H01X H 0.941832 0.599299 0.666088 0.029 Uiso 1 1 calc R C01Y C 0.0918(4) 1.1807(3) 0.7665(3) 0.0269(11) Uani 1 1 d . H01Y H 0.079495 1.238433 0.782314 0.032 Uiso 1 1 calc R C01Z C -0.1684(4) 0.9243(3) 0.5528(3) 0.0264(10) Uani 1 1 d . H01Z H -0.232812 0.929110 0.525404 0.032 Uiso 1 1 calc R C020 C 0.3625(4) 0.9309(3) 0.8865(3) 0.0276(11) Uani 1 1 d . H020 H 0.284388 0.949479 0.885081 0.033 Uiso 1 1 calc R C021 C 0.9129(4) 0.6156(3) 0.7861(3) 0.0246(10) Uani 1 1 d . H021 H 0.947514 0.555019 0.801216 0.029 Uiso 1 1 calc R C022 C -0.0646(4) 0.8580(3) 0.5326(3) 0.0278(10) Uani 1 1 d . H022 H -0.059518 0.818245 0.491674 0.033 Uiso 1 1 calc R C023 C 1.1042(4) 0.5895(3) 0.4258(3) 0.0288(11) Uani 1 1 d . H023 H 1.179340 0.579987 0.433374 0.035 Uiso 1 1 calc R C024 C 0.4228(4) 0.9229(3) 0.8152(3) 0.0269(10) Uani 1 1 d . H024 H 0.385740 0.935132 0.765629 0.032 Uiso 1 1 calc R C025 C 0.6806(4) 0.7582(3) 0.1668(3) 0.0219(9) Uani 1 1 d . H025 H 0.703327 0.743415 0.113075 0.026 Uiso 1 1 calc R C026 C 0.6105(4) 0.6697(3) 0.7253(3) 0.0268(10) Uani 1 1 d . H026 H 0.601907 0.727796 0.709584 0.032 Uiso 1 1 calc R C027 C 0.6200(4) 0.6441(3) 0.8064(3) 0.0264(10) Uani 1 1 d . H027 H 0.616624 0.685209 0.845569 0.032 Uiso 1 1 calc R C028 C 0.0616(4) 1.1248(3) 0.8175(3) 0.0271(10) Uani 1 1 d . H028 H 0.027801 1.145116 0.867846 0.032 Uiso 1 1 calc R C029 C 0.6346(4) 0.5574(3) 0.8300(3) 0.0233(10) Uani 1 1 d . H029 H 0.641419 0.540224 0.884946 0.028 Uiso 1 1 calc R C02A C 0.7265(4) 1.0949(3) 0.8216(3) 0.0274(10) Uani 1 1 d . H02A H 0.688811 1.138190 0.782024 0.033 Uiso 1 1 calc R C02B C 0.7742(4) 0.3921(3) 0.3119(3) 0.0244(10) Uani 1 1 d . H02B H 0.815044 0.352481 0.271887 0.029 Uiso 1 1 calc R C02C C 0.4163(4) 0.9118(3) 0.9602(3) 0.0278(10) Uani 1 1 d . H02C H 0.375191 0.916005 1.008452 0.033 Uiso 1 1 calc R C02D C 0.2991(4) 0.7214(3) 0.8665(3) 0.0277(11) Uani 1 1 d . H02D H 0.372431 0.687907 0.883575 0.033 Uiso 1 1 calc R C02E C 0.6141(5) 0.8453(3) 0.1855(3) 0.0297(11) Uani 1 1 d . H02E H 0.592496 0.889551 0.144250 0.036 Uiso 1 1 calc R C02F C 0.7978(4) 1.1105(3) 0.8751(3) 0.0312(11) Uani 1 1 d . H02F H 0.807642 1.164399 0.871769 0.037 Uiso 1 1 calc R C02G C 0.5477(4) 0.3302(3) 0.9252(3) 0.0211(9) Uani 1 1 d . H02G H 0.617809 0.285094 0.936948 0.025 Uiso 1 1 calc R C02H C 0.6138(4) 0.6096(3) 0.6675(3) 0.0304(11) Uani 1 1 d . H02H H 0.606986 0.627133 0.612631 0.036 Uiso 1 1 calc R C02I C 0.5791(5) 0.8679(3) 0.2645(3) 0.0313(12) Uani 1 1 d . H02I H 0.533146 0.927036 0.276456 0.038 Uiso 1 1 calc R H00F H 0.643(5) 0.772(4) 0.521(4) 0.044(17) Uiso 1 1 d . H00E H 0.933(5) 0.470(4) 1.031(4) 0.040(17) Uiso 1 1 d . H00D H 1.096(6) 0.266(4) 0.970(4) 0.05(2) Uiso 1 1 d . H00I H 0.384(6) 0.854(5) 0.624(5) 0.07(2) Uiso 1 1 d . H00G H 0.870(5) 0.389(4) 0.862(4) 0.034(16) Uiso 1 1 d . H00H H 0.545(5) 1.001(4) 0.575(4) 0.051(19) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P001 0.0143(5) 0.0143(5) 0.0148(5) 0.0001(4) -0.0025(4) -0.0027(4) P002 0.0135(5) 0.0159(5) 0.0193(6) -0.0022(4) 0.0012(4) -0.0068(4) P003 0.0147(5) 0.0121(5) 0.0136(5) -0.0017(4) -0.0008(4) -0.0038(4) P004 0.0157(5) 0.0154(5) 0.0198(6) -0.0008(4) 0.0003(4) -0.0037(4) P005 0.0126(5) 0.0139(5) 0.0184(6) 0.0010(4) -0.0041(4) -0.0051(4) P006 0.0133(5) 0.0145(5) 0.0198(6) -0.0007(4) -0.0035(4) -0.0047(4) O007 0.0203(15) 0.0154(14) 0.0175(16) -0.0037(11) 0.0018(12) -0.0042(12) O008 0.0200(16) 0.0221(15) 0.0162(16) 0.0034(12) -0.0040(12) -0.0014(13) O009 0.0199(16) 0.0253(16) 0.0313(19) -0.0102(14) 0.0032(13) -0.0130(14) O00A 0.0171(15) 0.0248(16) 0.0230(17) -0.0050(13) 0.0057(12) -0.0093(13) O00B 0.0226(16) 0.0222(15) 0.0212(17) 0.0018(12) -0.0051(13) -0.0082(13) O00C 0.0162(15) 0.0210(15) 0.0235(17) 0.0037(12) -0.0088(12) -0.0072(12) O00D 0.0215(17) 0.0150(15) 0.039(2) -0.0030(13) -0.0141(15) -0.0032(13) O00E 0.0295(18) 0.0252(17) 0.0281(19) -0.0086(14) 0.0089(14) -0.0165(15) O00F 0.0145(15) 0.0188(15) 0.0298(18) -0.0077(13) -0.0002(13) -0.0042(13) O00G 0.0252(17) 0.0259(17) 0.0308(19) 0.0083(14) -0.0142(14) -0.0165(15) O00H 0.041(2) 0.0189(15) 0.0217(18) -0.0030(13) -0.0007(15) -0.0105(15) O00I 0.0165(17) 0.0345(19) 0.040(2) 0.0176(16) -0.0049(15) -0.0065(15) C00J 0.018(2) 0.0174(19) 0.017(2) -0.0026(16) -0.0021(16) -0.0059(17) C00K 0.0128(19) 0.0155(19) 0.022(2) 0.0033(16) -0.0035(16) -0.0051(16) C00L 0.0143(19) 0.0125(18) 0.017(2) 0.0006(15) -0.0043(16) -0.0047(16) C00M 0.021(2) 0.021(2) 0.023(2) -0.0016(17) -0.0016(18) -0.0096(18) C00N 0.020(2) 0.034(3) 0.038(3) -0.014(2) 0.004(2) -0.015(2) C00O 0.015(2) 0.0149(19) 0.021(2) -0.0021(16) -0.0017(16) -0.0067(16) C00P 0.022(2) 0.017(2) 0.020(2) -0.0034(16) -0.0007(17) -0.0085(18) C00Q 0.019(2) 0.023(2) 0.021(2) -0.0033(17) -0.0017(17) -0.0067(18) C00R 0.014(2) 0.018(2) 0.019(2) -0.0067(16) 0.0021(16) -0.0007(17) C00S 0.016(2) 0.028(2) 0.024(2) -0.0046(19) -0.0016(18) -0.0047(19) C00T 0.017(2) 0.0170(19) 0.019(2) -0.0040(16) -0.0033(17) -0.0063(17) C00U 0.026(2) 0.024(2) 0.044(3) 0.005(2) -0.002(2) -0.017(2) C00V 0.0135(19) 0.0122(18) 0.022(2) 0.0021(16) -0.0070(16) -0.0022(16) C00W 0.016(2) 0.0159(19) 0.024(2) 0.0005(17) -0.0061(17) -0.0057(17) C00X 0.019(2) 0.0118(18) 0.021(2) 0.0000(16) -0.0022(17) -0.0050(16) C00Y 0.023(2) 0.021(2) 0.019(2) -0.0021(17) -0.0023(18) -0.0095(18) C00Z 0.018(2) 0.0162(19) 0.024(2) -0.0042(17) -0.0008(17) -0.0062(17) C010 0.014(2) 0.0127(18) 0.023(2) -0.0018(16) -0.0013(16) -0.0050(16) C011 0.018(2) 0.023(2) 0.027(3) -0.0038(18) -0.0010(18) -0.0069(18) C012 0.017(2) 0.0130(18) 0.018(2) 0.0008(15) -0.0035(16) -0.0069(16) C013 0.030(3) 0.016(2) 0.038(3) -0.0012(19) -0.006(2) -0.011(2) C014 0.023(2) 0.022(2) 0.021(2) -0.0006(17) 0.0011(18) -0.0072(19) C015 0.019(2) 0.0128(18) 0.019(2) -0.0013(16) -0.0016(17) -0.0056(17) C016 0.014(2) 0.024(2) 0.028(2) -0.0057(18) -0.0002(18) -0.0062(18) C017 0.019(2) 0.0160(19) 0.023(2) -0.0018(16) -0.0033(17) -0.0067(17) C018 0.016(2) 0.020(2) 0.030(3) -0.0025(18) -0.0027(18) -0.0085(18) C019 0.025(2) 0.027(2) 0.032(3) 0.003(2) 0.003(2) -0.011(2) C01A 0.018(2) 0.0158(19) 0.018(2) 0.0028(16) 0.0002(16) -0.0078(17) C01B 0.019(2) 0.024(2) 0.028(3) -0.0075(19) 0.0004(19) -0.0041(19) C01C 0.029(2) 0.026(2) 0.017(2) 0.0002(18) 0.0035(18) -0.008(2) C01D 0.019(2) 0.022(2) 0.022(2) -0.0006(18) -0.0003(18) -0.0070(18) C01E 0.024(2) 0.020(2) 0.018(2) -0.0043(17) 0.0004(18) -0.0027(18) C01F 0.019(2) 0.027(2) 0.030(3) -0.0040(19) 0.0022(19) -0.0085(19) C01G 0.016(2) 0.028(2) 0.027(2) 0.0037(19) -0.0007(18) -0.0093(19) C01H 0.021(2) 0.023(2) 0.023(2) -0.0026(18) 0.0005(18) -0.0090(19) C01I 0.028(2) 0.021(2) 0.024(2) -0.0027(18) -0.0018(19) -0.0112(19) C01J 0.019(2) 0.023(2) 0.027(2) 0.0018(18) 0.0013(18) -0.0087(18) C01K 0.035(3) 0.024(2) 0.024(3) 0.0070(19) -0.007(2) -0.012(2) C01L 0.021(2) 0.031(2) 0.027(3) -0.0086(19) 0.0032(19) -0.014(2) C01M 0.023(2) 0.018(2) 0.019(2) 0.0023(17) -0.0042(18) -0.0044(18) C01N 0.035(3) 0.026(2) 0.023(2) 0.0003(19) 0.000(2) -0.015(2) C01O 0.026(2) 0.029(2) 0.028(3) -0.004(2) -0.006(2) -0.014(2) C01P 0.020(2) 0.023(2) 0.033(3) -0.0044(19) 0.0061(19) -0.0065(19) C01Q 0.031(3) 0.023(2) 0.027(3) -0.0063(19) 0.002(2) -0.013(2) C01R 0.031(3) 0.028(2) 0.021(2) 0.0023(19) 0.0028(19) -0.014(2) C01S 0.018(2) 0.017(2) 0.023(2) 0.0032(17) 0.0033(18) -0.0025(17) C01T 0.029(3) 0.033(3) 0.024(3) 0.001(2) -0.012(2) -0.016(2) C01U 0.014(2) 0.024(2) 0.025(2) 0.0009(18) -0.0012(17) -0.0085(18) C01V 0.041(3) 0.024(2) 0.037(3) 0.007(2) -0.005(2) -0.021(2) C01W 0.025(2) 0.022(2) 0.026(2) -0.0014(18) 0.0011(19) -0.0110(19) C01X 0.025(2) 0.016(2) 0.027(3) -0.0067(18) 0.0024(19) -0.0040(18) C01Y 0.024(2) 0.018(2) 0.041(3) -0.004(2) -0.012(2) -0.0089(19) C01Z 0.024(2) 0.037(3) 0.024(2) 0.007(2) -0.0090(19) -0.018(2) C020 0.014(2) 0.027(2) 0.039(3) -0.007(2) -0.002(2) -0.0038(19) C021 0.026(2) 0.0126(19) 0.029(3) -0.0002(17) -0.0048(19) -0.0008(18) C022 0.028(3) 0.036(3) 0.022(2) -0.004(2) -0.0043(19) -0.014(2) C023 0.018(2) 0.032(3) 0.039(3) 0.004(2) -0.008(2) -0.013(2) C024 0.020(2) 0.024(2) 0.035(3) -0.004(2) -0.011(2) -0.0069(19) C025 0.028(2) 0.023(2) 0.015(2) -0.0022(17) -0.0051(18) -0.0094(19) C026 0.026(2) 0.020(2) 0.037(3) 0.003(2) -0.004(2) -0.011(2) C027 0.030(3) 0.017(2) 0.033(3) -0.0047(19) -0.003(2) -0.0103(19) C028 0.025(2) 0.023(2) 0.033(3) -0.009(2) -0.002(2) -0.009(2) C029 0.031(2) 0.017(2) 0.024(2) -0.0014(17) -0.0037(19) -0.0113(19) C02A 0.028(2) 0.019(2) 0.033(3) -0.0005(19) 0.005(2) -0.007(2) C02B 0.025(2) 0.017(2) 0.030(3) -0.0049(18) -0.004(2) -0.0070(19) C02C 0.022(2) 0.033(3) 0.029(3) -0.011(2) 0.010(2) -0.012(2) C02D 0.021(2) 0.026(2) 0.036(3) 0.007(2) -0.012(2) -0.009(2) C02E 0.046(3) 0.021(2) 0.020(2) 0.0033(18) -0.012(2) -0.011(2) C02F 0.029(3) 0.020(2) 0.048(3) -0.008(2) 0.010(2) -0.013(2) C02G 0.017(2) 0.025(2) 0.020(2) -0.0007(17) 0.0006(17) -0.0068(18) C02H 0.041(3) 0.027(2) 0.024(3) 0.009(2) -0.008(2) -0.016(2) C02I 0.044(3) 0.016(2) 0.022(3) -0.0010(18) -0.009(2) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 O008 P001 C00O 111.63(19) O008 P001 C00R 110.52(19) O008 P001 C010 110.4(2) C00O P001 C00R 110.1(2) C010 P001 C00O 107.4(2) C010 P001 C00R 106.54(19) O00A P002 C00W 112.55(19) O00A P002 C015 111.88(19) O00A P002 C01A 110.46(19) C00W P002 C015 106.9(2) C00W P002 C01A 106.48(19) C01A P002 C015 108.29(19) O007 P003 C00L 111.30(18) O007 P003 C00V 108.72(19) O007 P003 C012 111.33(19) C00L P003 C00V 110.99(19) C00L P003 C012 106.61(19) C00V P003 C012 107.84(18) O00B P004 O00F 113.50(19) O00B P004 O00H 113.64(18) O00B P004 O00I 112.37(19) O00H P004 O00F 104.26(19) O00I P004 O00F 105.00(19) O00I P004 O00H 107.3(2) O00C P005 C00K 112.22(18) O00C P005 C00T 111.17(19) O00C P005 C00X 110.76(19) C00T P005 C00K 106.16(19) C00X P005 C00K 107.4(2) C00X P005 C00T 108.9(2) O009 P006 O00D 115.10(19) O009 P006 O00E 112.87(19) O009 P006 O00G 110.3(2) O00E P006 O00D 105.7(2) O00G P006 O00D 103.27(19) O00G P006 O00E 108.9(2) C025 C00J C00L 120.1(4) C01I C00K P005 123.8(3) C01I C00K C029 119.4(4) C029 C00K P005 116.8(3) C00J C00L P003 124.5(3) C00J C00L C01E 119.4(4) C01E C00L P003 115.8(3) C00U C00M C00V 120.2(4) C02F C00N C00S 120.9(4) C01M C00O P001 117.0(3) C01S C00O P001 123.0(3) C01S C00O C01M 119.9(4) C01F C00P C012 120.1(4) C010 C00Q C02C 120.5(4) C00S C00R P001 118.4(3) C00S C00R C014 119.0(4) C014 C00R P001 122.3(3) C00N C00S C00R 120.0(4) C01D C00T P005 122.1(3) C02G C00T P005 118.3(3) C02G C00T C01D 119.5(4) C013 C00U C00M 120.1(5) C00M C00V P003 116.7(3) C00M C00V C00Z 119.4(4) C00Z C00V P003 123.9(3) C01N C00W P002 117.8(4) C01N C00W C01W 119.2(4) C01W C00W P002 122.9(3) C016 C00X P005 123.2(3) C01U C00X P005 117.6(3) C01U C00X C016 119.1(4) C01T C00Y C012 120.5(4) C02B C00Z C00V 119.8(4) C00Q C010 P001 116.4(3) C00Q C010 C017 118.8(4) C017 C010 P001 124.7(3) C01A C011 C01G 119.6(4) C00P C012 P003 123.4(3) C00P C012 C00Y 119.5(4) C00Y C012 P003 117.0(3) C00U C013 C02B 120.1(4) C02A C014 C00R 120.6(4) C018 C015 P002 118.0(3) C01J C015 P002 122.3(3) C01J C015 C018 119.7(4) C01O C016 C00X 120.2(4) C024 C017 C010 120.2(4) C02D C018 C015 120.2(4) C01J C019 C01K 120.3(5) C011 C01A P002 122.7(3) C011 C01A C01H 119.7(4) C01H C01A P002 117.6(3) C01D C01B C01L 120.2(4) C01S C01C C01X 120.1(4) C01B C01D C00T 120.1(4) C02I C01E C00L 119.8(4) C00P C01F C023 119.8(5) C01Z C01G C011 120.5(4) C022 C01H C01A 119.7(4) C00K C01I C02H 119.9(4) C019 C01J C015 120.0(4) C02D C01K C019 119.7(4) C01B C01L C01R 119.9(4) C021 C01M C00O 120.0(4) C01V C01N C00W 120.4(5) C01Q C01O C016 120.0(4) C01U C01P C01Q 119.7(4) C01O C01Q C01P 120.4(4) C02G C01R C01L 120.1(4) C01C C01S C00O 119.8(4) C023 C01T C00Y 119.7(4) C01P C01U C00X 120.5(4) C01Y C01V C01N 120.3(5) C00W C01W C028 119.9(4) C021 C01X C01C 120.8(4) C028 C01Y C01V 119.6(4) C01G C01Z C022 120.1(4) C024 C020 C02C 120.4(4) C01X C021 C01M 119.5(4) C01H C022 C01Z 120.2(5) C01T C023 C01F 120.3(4) C020 C024 C017 120.4(4) C02E C025 C00J 120.0(4) C027 C026 C02H 119.9(4) C026 C027 C029 120.2(4) C01Y C028 C01W 120.5(5) C027 C029 C00K 120.1(4) C014 C02A C02F 120.0(5) C013 C02B C00Z 120.4(4) C020 C02C C00Q 119.6(5) C018 C02D C01K 120.0(4) C025 C02E C02I 120.6(4) C00N C02F C02A 119.6(4) C00T C02G C01R 120.1(4) C026 C02H C01I 120.4(5) C02E C02I C01E 120.0(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P001 O008 1.490(3) P001 C00O 1.796(4) P001 C00R 1.807(5) P001 C010 1.795(4) P002 O00A 1.488(3) P002 C00W 1.794(4) P002 C015 1.799(4) P002 C01A 1.798(4) P003 O007 1.490(3) P003 C00L 1.787(4) P003 C00V 1.805(4) P003 C012 1.806(4) P004 O00B 1.487(3) P004 O00F 1.554(3) P004 O00H 1.537(3) P004 O00I 1.531(4) P005 O00C 1.497(3) P005 C00K 1.793(4) P005 C00T 1.789(5) P005 C00X 1.789(4) P006 O009 1.479(3) P006 O00D 1.547(3) P006 O00E 1.542(3) P006 O00G 1.541(3) C00J C00L 1.385(6) C00J C025 1.383(6) C00K C01I 1.378(6) C00K C029 1.389(6) C00L C01E 1.395(6) C00M C00U 1.380(6) C00M C00V 1.383(6) C00N C00S 1.385(7) C00N C02F 1.376(7) C00O C01M 1.388(6) C00O C01S 1.380(6) C00P C012 1.384(6) C00P C01F 1.381(6) C00Q C010 1.385(6) C00Q C02C 1.389(6) C00R C00S 1.386(6) C00R C014 1.395(6) C00T C01D 1.398(6) C00T C02G 1.377(6) C00U C013 1.371(7) C00V C00Z 1.386(6) C00W C01N 1.383(6) C00W C01W 1.385(7) C00X C016 1.394(6) C00X C01U 1.390(6) C00Y C012 1.386(6) C00Y C01T 1.385(6) C00Z C02B 1.379(6) C010 C017 1.390(6) C011 C01A 1.388(6) C011 C01G 1.395(6) C013 C02B 1.373(7) C014 C02A 1.381(6) C015 C018 1.393(6) C015 C01J 1.383(6) C016 C01O 1.379(7) C017 C024 1.380(6) C018 C02D 1.373(7) C019 C01J 1.373(7) C019 C01K 1.391(7) C01A C01H 1.396(6) C01B C01D 1.376(6) C01B C01L 1.378(7) C01C C01S 1.373(6) C01C C01X 1.377(6) C01E C02I 1.384(6) C01F C023 1.392(7) C01G C01Z 1.367(7) C01H C022 1.386(6) C01I C02H 1.388(6) C01K C02D 1.384(7) C01L C01R 1.387(7) C01M C021 1.380(6) C01N C01V 1.381(7) C01O C01Q 1.379(7) C01P C01Q 1.383(7) C01P C01U 1.380(7) C01R C02G 1.384(6) C01T C023 1.372(7) C01V C01Y 1.381(8) C01W C028 1.391(6) C01X C021 1.370(7) C01Y C028 1.370(7) C01Z C022 1.386(7) C020 C024 1.366(7) C020 C02C 1.374(7) C025 C02E 1.372(6) C026 C027 1.371(7) C026 C02H 1.372(7) C027 C029 1.383(6) C02A C02F 1.386(7) C02E C02I 1.374(7) loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.751(2) 2 0.249(2)