#------------------------------------------------------------------------------ #$Date: 2021-08-05 03:35:14 +0300 (Thu, 05 Aug 2021) $ #$Revision: 267947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564322.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_1564322 loop_ _publ_author_name 'Dengler, Sebastian' 'Mandal, Pradeep K.' 'Allmendinger, Lars' 'Douat, C\'eline' 'Huc, Ivan' _publ_section_title ; Conformational interplay in hybrid peptide--helical aromatic foldamer macrocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03640H _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C55 H57 Ca N14 O22 S3' _chemical_formula_sum 'C54.26 H54 Ca0.75 N14 O39.41 S3' _chemical_formula_weight 1659.17 _chemical_name_common 'hybrid Foldamer-peptide macrocycle' _chemical_properties_physical Moisture-sensitive,Heat-sensitive _space_group_crystal_system hexagonal _space_group_IT_number 170 _space_group_name_Hall 'P 65' _space_group_name_H-M_alt 'P 65' _atom_sites_solution_hydrogens geom _audit_creation_date 2020-05-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-05-07 deposited with the CCDC. 2021-07-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 17.90824(9) _cell_length_b 17.90824(9) _cell_length_c 46.5216(2) _cell_measurement_reflns_used 160150 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.00 _cell_measurement_theta_min 1.48 _cell_volume 12920.85(11) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (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, 2018)' _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type KM4CCD _diffrn_measurement_method \w-scans _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.800 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 55 _diffrn_reflns_limit_l_min -53 _diffrn_reflns_number 160022 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 28.685 _diffrn_reflns_theta_max 30.000 _diffrn_reflns_theta_min 1.478 _diffrn_source 'PXII - X10SA, SLS' _exptl_absorpt_coefficient_mu 0.262 _exptl_absorpt_correction_T_max 1.1771 _exptl_absorpt_correction_T_min 0.9070 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'Light yellow' _exptl_crystal_density_diffrn 1.279 _exptl_crystal_description prism _exptl_crystal_F_000 5135 _exptl_crystal_recrystallization_method 'Vapor Diffusion Method' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.635 _refine_diff_density_min -0.629 _refine_diff_density_rms 0.106 _refine_ls_abs_structure_details ; Flack x determined using 6845 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.061(8) _refine_ls_extinction_coef 0.0032(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.714 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 842 _refine_ls_number_reflns 17481 _refine_ls_number_restraints 20 _refine_ls_restrained_S_all 1.715 _refine_ls_R_factor_all 0.1260 _refine_ls_R_factor_gt 0.1215 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3408 _refine_ls_wR_factor_ref 0.3576 _reflns_Friedel_coverage 0.966 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.988 _reflns_number_gt 15452 _reflns_number_total 17481 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc03640h2.cif _cod_data_source_block SD3_121 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Empirical' was changed to 'empirical' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 12920.85(14) _cod_database_code 1564322 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C74-C73 1.54 with sigma of 0.02 C22-C29 1.54 with sigma of 0.02 C33-C32 1.54 with sigma of 0.02 C85-O87 1.27 with sigma of 0.02 N83-C84 1.47 with sigma of 0.02 C85-O86 1.27 with sigma of 0.02 C84-C85 1.54 with sigma of 0.02 Ca89-O95 \\sim Ca89-O91 \\sim Ca89-O92 \\sim Ca89-O93 \\sim Ca89-O94 with sigma of 0.02 C84-O86 \\sim C84-O87 with sigma of 0.02 3. Restrained planarity O87, C85, O86, C84 with sigma of 0.1 4. Others Fixed Uiso: O86(0.25) C85(0.25) 5.a Ternary CH refined with riding coordinates: C65(H65), C71(H71), C63(H63), C79(H79) 5.b Secondary CH2 refined with riding coordinates: C59(H59A,H59B), C1(H1A,H1B), C5(H5A,H5B), C32(H32A,H32B), C80(H80A,H80B), C72(H72A,H72B), C73(H73A,H73B), C64(H64A,H64B), C74(H74A,H74B), C75(H75A,H75B), C84(H84A,H84B) 5.c Aromatic/amide H refined with riding coordinates: N41(H41), N4(H4), C50(H50), N31(H31), C34(H34), N70(H70), N62(H62), C45(H45), C23(H23), C36(H36), C7(H7), N78(H78), C43(H43), C16(H16), N83(H83), C35(H35), C44(H44), C9(H9), C17(H17), N58(H58), N14(H14), C18(H18), C8(H8) 5.d X=CH2 refined with riding coordinates: N76(H76A,H76B) 5.e Idealised Me refined as rotating group: C67(H67A,H67B,H67C), C66(H66A,H66B,H66C) ; _shelx_res_file ; TITL dts_ in P61 #169 dts_sq.res created by SHELXL-2018/3 at 11:00:38 on 07-May-2020 REM Best SHELXD solution FINAL CC 52.76 REM Fragments: 263 REM reset to P61 #169 CELL 0.8 17.908239 17.908239 46.521639 90 90 120 ZERR 6 0.000088 0.000088 0.000206 0 0 0 LATT -1 SYMM -Y+X,+X,0.833+Z SYMM -Y,+X-Y,0.667+Z SYMM -X,-Y,0.5+Z SYMM +Y-X,-X,0.333+Z SYMM +Y,-X+Y,0.167+Z SFAC C H Ca N O S DISP C 0.005 0.002 14.981 DISP S 0.149 0.157 754.045 UNIT 325.59 324 4.5 84 236.49 18 DFIX 1.54 C74 C73 DFIX 1.54 C22 C29 DFIX 1.54 C33 C32 DFIX 1.27 C85 O87 DFIX 1.47 N83 C84 DFIX 1.27 C85 O86 DFIX 1.54 C84 C85 SADI Ca89 O95 Ca89 O91 Ca89 O92 Ca89 O93 Ca89 O94 SADI C84 O86 C84 O87 FLAT O87 C85 O86 C84 L.S. 25 0 364 PLAN 99 LIST 6 ABIN fmap 2 53 acta REM REM REM WGHT 0.200000 EXTI 0.003205 FVAR 3.00842 S81 6 0.008598 -0.276450 -0.536032 11.00000 0.14270 0.16705 = 0.05861 -0.00551 -0.00125 0.09874 S52 6 -0.436755 -0.209861 -0.679810 11.00000 0.10684 0.24593 = 0.08726 -0.00828 -0.01464 0.10769 S25 6 -0.374455 -0.537788 -0.624400 11.00000 0.14018 0.13903 = 0.10630 0.01281 -0.02707 0.01583 O57 5 -0.247097 -0.364822 -0.681017 11.00000 0.09253 0.11323 = 0.06794 0.00747 -0.00275 0.04005 N21 4 -0.174688 -0.264946 -0.596522 11.00000 0.08374 0.12944 = 0.05120 0.01797 0.00098 0.05203 N48 4 -0.162474 -0.148780 -0.657783 11.00000 0.07971 0.10588 = 0.04607 0.01381 0.00870 0.04784 C56 1 -0.195656 -0.289375 -0.674261 11.00000 0.06701 0.10741 = 0.04751 0.01105 -0.00441 0.02810 C59 1 -0.070367 -0.310781 -0.680902 11.00000 0.08742 0.09217 = 0.05861 -0.00607 -0.00656 0.04339 AFIX 23 H59A 2 -0.089114 -0.334916 -0.699965 11.00000 -1.20000 H59B 2 -0.086969 -0.357665 -0.667355 11.00000 -1.20000 AFIX 0 N38 4 0.066323 -0.043947 -0.612917 11.00000 0.08364 0.12850 = 0.04903 -0.01032 0.00201 0.04952 C20 1 -0.260629 -0.285458 -0.598425 11.00000 0.09579 0.14628 = 0.04110 0.02527 0.00355 0.05579 C49 1 -0.221171 -0.225214 -0.668107 11.00000 0.07727 0.11638 = 0.04653 0.01496 0.00561 0.04729 C47 1 -0.183857 -0.086598 -0.653577 11.00000 0.09541 0.13505 = 0.05184 0.02047 0.01904 0.06963 O61 5 0.058022 -0.174026 -0.676035 11.00000 0.07882 0.11132 = 0.07030 -0.00714 -0.00039 0.04309 N41 4 -0.044161 -0.003161 -0.634050 11.00000 0.10244 0.11252 = 0.04974 -0.00046 0.00593 0.05757 AFIX 43 H41 2 -0.045874 -0.052016 -0.634175 11.00000 -1.20000 AFIX 0 C37 1 0.095021 0.040903 -0.614740 11.00000 0.09664 0.10904 = 0.06017 -0.01251 0.01308 0.04348 O30 5 -0.030457 -0.343562 -0.608655 11.00000 0.14079 0.15695 = 0.07110 -0.01777 -0.01173 0.10072 C19 1 -0.324286 -0.370353 -0.607564 11.00000 0.08824 0.15989 = 0.06109 0.02716 -0.00506 0.03443 N4 4 0.021811 -0.076430 -0.525014 11.00000 0.10614 0.16480 = 0.04800 -0.01084 0.00066 0.07140 AFIX 43 H4 2 -0.033636 -0.104691 -0.524886 11.00000 -1.20000 AFIX 0 O40 5 0.047612 0.142724 -0.625919 11.00000 0.13871 0.10963 = 0.08554 -0.01057 0.01264 0.05541 C15 1 -0.281870 -0.224409 -0.592315 11.00000 0.09207 0.18249 = 0.06468 0.03985 0.02032 0.08022 C50 1 -0.307730 -0.246621 -0.673652 11.00000 0.08022 0.14040 = 0.06103 0.00796 0.00309 0.05110 AFIX 43 H50 2 -0.348795 -0.301899 -0.679424 11.00000 -1.20000 AFIX 0 N31 4 -0.008965 -0.210972 -0.601229 11.00000 0.07671 0.12668 = 0.06074 0.00452 0.00609 0.05273 AFIX 43 H31 2 -0.033572 -0.180985 -0.598159 11.00000 -1.20000 AFIX 0 C1 1 0.014489 -0.206169 -0.506322 11.00000 0.11379 0.16278 = 0.05261 -0.00553 -0.00689 0.07644 AFIX 23 H1A 2 -0.043036 -0.218804 -0.500990 11.00000 -1.20000 H1B 2 0.041184 -0.215878 -0.489686 11.00000 -1.20000 AFIX 0 C42 1 -0.119969 -0.005870 -0.643052 11.00000 0.09595 0.11298 = 0.06058 0.00679 0.01470 0.05635 C34 1 0.204514 -0.011985 -0.595866 11.00000 0.08745 0.15649 = 0.06671 -0.02211 -0.01015 0.04931 AFIX 43 H34 2 0.240869 -0.031387 -0.589272 11.00000 -1.20000 AFIX 0 C29 1 -0.058953 -0.294475 -0.604203 11.00000 0.09681 0.12679 = 0.04100 -0.00124 0.00051 0.05887 C6 1 0.006289 0.038220 -0.546163 11.00000 0.15091 0.14859 = 0.04946 -0.01675 0.01578 0.06775 C22 1 -0.152379 -0.320953 -0.603238 11.00000 0.09706 0.11643 = 0.04218 0.00697 -0.00316 0.04628 O55 5 -0.478089 -0.294052 -0.688005 11.00000 0.11093 0.30474 = 0.12183 -0.05608 -0.03869 0.12716 N70 4 0.178963 -0.288496 -0.636720 11.00000 0.11489 0.14465 = 0.06355 -0.01966 -0.01569 0.08505 AFIX 43 H70 2 0.140660 -0.338772 -0.642647 11.00000 -1.20000 AFIX 0 C24 1 -0.298296 -0.430683 -0.614461 11.00000 0.09510 0.12130 = 0.06865 0.01853 -0.00371 0.03447 N62 4 0.071421 -0.290318 -0.685116 11.00000 0.09040 0.11314 = 0.07803 -0.01029 -0.00848 0.05649 AFIX 43 H62 2 0.044269 -0.345023 -0.688139 11.00000 -1.20000 AFIX 0 C12 1 -0.206714 -0.065161 -0.576324 11.00000 0.12683 0.17540 = 0.06275 0.02578 0.03056 0.10017 C46 1 -0.266142 -0.098859 -0.660898 11.00000 0.08636 0.16680 = 0.06237 0.02695 0.01796 0.07454 N11 4 -0.069893 -0.022802 -0.555896 11.00000 0.14219 0.14398 = 0.04470 0.00561 0.03357 0.08202 C51 1 -0.328902 -0.183323 -0.670236 11.00000 0.08889 0.17790 = 0.05494 0.00372 0.00358 0.07763 C33 1 0.119858 -0.069712 -0.604290 11.00000 0.08385 0.15213 = 0.04626 -0.00732 0.00286 0.06186 C10 1 -0.127466 0.000576 -0.566560 11.00000 0.14286 0.13859 = 0.05867 0.01918 0.03293 0.08758 C2 1 0.066582 -0.114884 -0.515946 11.00000 0.10049 0.19357 = 0.08756 -0.03515 -0.00851 0.08752 C45 1 -0.280950 -0.027290 -0.658921 11.00000 0.12621 0.18069 = 0.08512 0.03572 0.02445 0.10991 AFIX 43 H45 2 -0.334040 -0.033696 -0.664047 11.00000 -1.20000 AFIX 0 C60 1 0.026489 -0.250607 -0.680338 11.00000 0.08317 0.11338 = 0.05516 -0.01043 -0.00766 0.04918 C23 1 -0.214713 -0.409072 -0.611754 11.00000 0.11594 0.11944 = 0.06292 0.01886 -0.01554 0.03297 AFIX 43 H23 2 -0.197361 -0.449281 -0.615225 11.00000 -1.20000 AFIX 0 C36 1 0.180352 0.104624 -0.607321 11.00000 0.09866 0.12464 = 0.07599 -0.02328 0.00902 0.02105 AFIX 43 H36 2 0.200005 0.163342 -0.608900 11.00000 -1.20000 AFIX 0 O90 5 0.110411 -0.420708 -0.595817 11.00000 0.16271 0.17548 = 0.07414 -0.02310 -0.02091 0.11557 C65 1 0.298442 -0.256653 -0.700882 11.00000 0.10704 0.21552 = 0.09551 -0.00871 -0.01177 0.09983 AFIX 13 H65 2 0.315680 -0.253718 -0.680734 11.00000 -1.20000 AFIX 0 C71 1 0.216853 -0.279832 -0.608586 11.00000 0.11593 0.16648 = 0.07338 -0.01323 -0.03115 0.07902 AFIX 13 H71 2 0.233926 -0.222718 -0.600732 11.00000 -1.20000 AFIX 0 C7 1 0.033232 0.131639 -0.548052 11.00000 0.17122 0.13636 = 0.07181 -0.01313 0.01601 0.07232 AFIX 43 H7 2 0.087385 0.174214 -0.541878 11.00000 -1.20000 AFIX 0 N78 4 0.140282 -0.320236 -0.563433 11.00000 0.13844 0.23055 = 0.06855 -0.02757 -0.01679 0.12053 AFIX 43 H78 2 0.170047 -0.266057 -0.559632 11.00000 -1.20000 AFIX 0 O3 5 0.144600 -0.079580 -0.515150 11.00000 0.10997 0.19570 = 0.12612 -0.03079 0.00407 0.07198 O54 5 -0.427450 -0.154251 -0.703300 11.00000 0.16870 0.33936 = 0.09785 0.03009 0.00262 0.18356 O13 5 -0.270740 -0.056409 -0.581529 11.00000 0.15788 0.23991 = 0.09900 0.03039 0.03324 0.15112 C5 1 0.066646 0.010607 -0.534725 11.00000 0.11531 0.18434 = 0.05404 -0.02553 0.00460 0.07524 AFIX 23 H5A 2 0.106997 0.016601 -0.549692 11.00000 -1.20000 H5B 2 0.099407 0.047976 -0.518908 11.00000 -1.20000 AFIX 0 C43 1 -0.133056 0.064138 -0.640463 11.00000 0.14914 0.12344 = 0.07292 0.01056 0.02223 0.08357 AFIX 43 H43 2 -0.091048 0.117338 -0.633398 11.00000 -1.20000 AFIX 0 C77 1 0.148514 -0.351298 -0.588175 11.00000 0.13190 0.21074 = 0.05544 -0.02299 -0.02584 0.12115 C16 1 -0.363252 -0.235829 -0.596203 11.00000 0.08995 0.19980 = 0.09734 0.02852 0.01500 0.07608 AFIX 43 H16 2 -0.376482 -0.192786 -0.592360 11.00000 -1.20000 AFIX 0 C68 1 0.202236 -0.219745 -0.653832 11.00000 0.08320 0.14647 = 0.06791 -0.01678 -0.00395 0.06222 C39 1 0.031389 0.064339 -0.625182 11.00000 0.10288 0.10927 = 0.05949 -0.00922 0.01997 0.04194 C63 1 0.168242 -0.242047 -0.685362 11.00000 0.08793 0.13094 = 0.06825 -0.01743 -0.01215 0.05376 AFIX 13 H63 2 0.188007 -0.187983 -0.695902 11.00000 -1.20000 AFIX 0 C82 1 0.102668 -0.444286 -0.527493 11.00000 0.19352 0.21476 = 0.22872 -0.04761 0.00889 0.13139 C32 1 0.084136 -0.165157 -0.602685 11.00000 0.08926 0.15273 = 0.05474 -0.00651 -0.00752 0.07130 AFIX 23 H32A 2 0.102241 -0.184066 -0.619492 11.00000 -1.20000 H32B 2 0.107015 -0.178626 -0.585814 11.00000 -1.20000 AFIX 0 N83 4 0.171041 -0.413095 -0.517991 11.00000 0.21677 0.20041 = 0.22048 -0.02468 -0.05363 0.12497 AFIX 43 H83 2 0.211915 -0.364277 -0.524049 11.00000 -1.20000 AFIX 0 C35 1 0.231589 0.073359 -0.597675 11.00000 0.09660 0.15740 = 0.08450 -0.02930 -0.00982 0.03096 AFIX 43 H35 2 0.287713 0.112548 -0.592089 11.00000 -1.20000 AFIX 0 C67 1 0.340746 -0.175354 -0.711564 11.00000 0.10412 0.18619 = 0.14187 0.03464 0.00703 0.07024 AFIX 137 H67A 2 0.302364 -0.166102 -0.723490 11.00000 -1.50000 H67B 2 0.389107 -0.167636 -0.722778 11.00000 -1.50000 H67C 2 0.360728 -0.134749 -0.695989 11.00000 -1.50000 AFIX 0 C80 1 0.058490 -0.331597 -0.518940 11.00000 0.25493 0.27693 = 0.08166 0.01805 0.01880 0.20320 AFIX 23 H80A 2 0.112781 -0.289674 -0.510291 11.00000 -1.20000 H80B 2 0.021176 -0.368985 -0.503840 11.00000 -1.20000 AFIX 0 C44 1 -0.218373 0.047439 -0.649759 11.00000 0.12573 0.17471 = 0.09113 0.02930 0.03327 0.10104 AFIX 43 H44 2 -0.228986 0.093217 -0.649119 11.00000 -1.20000 AFIX 0 C9 1 -0.105533 0.089187 -0.567028 11.00000 0.22407 0.17941 = 0.06786 0.02476 0.05064 0.15070 AFIX 43 H9 2 -0.145521 0.104986 -0.572691 11.00000 -1.20000 AFIX 0 C72 1 0.296462 -0.291238 -0.610563 11.00000 0.09720 0.24125 = 0.12849 0.01858 -0.02058 0.08615 AFIX 23 H72A 2 0.334472 -0.256321 -0.625947 11.00000 -1.20000 H72B 2 0.279443 -0.351120 -0.613952 11.00000 -1.20000 AFIX 0 O92 5 0.093323 -0.480905 -0.656856 11.00000 0.18216 0.22396 = 0.15670 0.00784 -0.01637 0.10798 C66 1 0.318671 -0.319518 -0.716143 11.00000 0.15520 0.27800 = 0.13135 -0.02697 -0.01524 0.15227 AFIX 137 H66A 2 0.304314 -0.322241 -0.736142 11.00000 -1.50000 H66B 2 0.285486 -0.375699 -0.707705 11.00000 -1.50000 H66C 2 0.378988 -0.300316 -0.714220 11.00000 -1.50000 AFIX 0 C17 1 -0.427051 -0.321033 -0.606849 11.00000 0.09921 0.20743 = 0.11683 0.04391 0.00948 0.07609 AFIX 43 H17 2 -0.482613 -0.331605 -0.610404 11.00000 -1.20000 AFIX 0 N58 4 -0.108739 -0.258463 -0.672881 11.00000 0.07102 0.09796 = 0.06161 0.00081 -0.00304 0.03585 AFIX 43 H58 2 -0.075567 -0.206454 -0.667092 11.00000 -1.20000 AFIX 0 O53 5 -0.474435 -0.195695 -0.653982 11.00000 0.09194 0.21718 = 0.10974 -0.00418 0.00002 0.08878 O94 5 0.148697 -0.570835 -0.595234 11.00000 0.24066 0.25125 = 0.32101 -0.01850 -0.05074 0.14259 O28 5 -0.434916 -0.576872 -0.600502 11.00000 0.14154 0.15484 = 0.12052 0.04806 -0.03045 0.00042 N14 4 -0.210213 -0.142910 -0.581073 11.00000 0.10031 0.13671 = 0.05998 0.01522 0.00987 0.06754 AFIX 43 H14 2 -0.164011 -0.144029 -0.576880 11.00000 -1.20000 AFIX 0 C18 1 -0.410232 -0.384349 -0.611748 11.00000 0.07946 0.17791 = 0.09966 0.03440 -0.00013 0.03892 AFIX 43 H18 2 -0.454064 -0.437896 -0.617900 11.00000 -1.20000 AFIX 0 C73 1 0.341067 -0.260761 -0.581024 11.00000 0.14213 0.26563 = 0.10839 0.03942 -0.02343 0.07984 AFIX 23 H73A 2 0.344182 -0.206682 -0.576034 11.00000 -1.20000 H73B 2 0.306460 -0.302924 -0.566530 11.00000 -1.20000 AFIX 0 C64 1 0.199318 -0.296510 -0.701523 11.00000 0.09664 0.15336 = 0.06319 -0.00543 -0.00790 0.07510 AFIX 23 H64A 2 0.180425 -0.302927 -0.721366 11.00000 -1.20000 H64B 2 0.172671 -0.353563 -0.693011 11.00000 -1.20000 AFIX 0 C8 1 -0.022381 0.151080 -0.558733 11.00000 0.19487 0.13282 = 0.08590 -0.01378 0.02418 0.07427 AFIX 43 H8 2 -0.005713 0.208978 -0.560907 11.00000 -1.20000 AFIX 0 CA89 3 0.030237 -0.563626 -0.614153 11.00000 0.21218 0.19706 = 0.15151 0.00413 0.00577 0.13281 C74 1 0.429223 -0.248690 -0.580754 11.00000 0.14018 0.30637 = 0.19528 -0.11154 -0.06530 0.14313 AFIX 23 H74A 2 0.459424 -0.217919 -0.597987 11.00000 -1.20000 H74B 2 0.425209 -0.304743 -0.581100 11.00000 -1.20000 AFIX 0 C79 1 0.074497 -0.385457 -0.541293 11.00000 0.15575 0.21501 = 0.11336 -0.00584 0.01376 0.12716 AFIX 13 H79 2 0.020128 -0.421806 -0.551432 11.00000 -1.20000 AFIX 0 O88 5 0.044007 -0.525510 -0.523936 11.00000 0.21765 0.35075 = 0.21589 -0.02137 -0.06141 0.11576 O91 5 -0.060539 -0.505704 -0.624876 11.00000 0.17296 0.21794 = 0.23380 -0.04398 -0.00762 0.10981 O93 5 -0.042884 -0.661727 -0.652585 11.00000 0.23041 0.27705 = 0.32884 -0.11325 -0.05219 0.11065 O87 5 0.168807 -0.553973 -0.528610 11.00000 0.24476 O27 5 -0.415573 -0.529905 -0.649819 11.00000 0.16032 0.19872 = 0.09763 0.00705 -0.04662 0.02061 O26 5 -0.326621 -0.581124 -0.628876 11.00000 0.20944 0.13316 = 0.14089 -0.02376 -0.00837 0.03635 N76 4 0.506304 -0.118546 -0.544544 11.00000 0.32453 0.64145 = 0.17574 -0.21373 -0.14426 0.39136 AFIX 93 H76A 2 0.492469 -0.085684 -0.553816 11.00000 -1.20000 H76B 2 0.536042 -0.100443 -0.528991 11.00000 -1.20000 AFIX 0 C75 1 0.481262 -0.198803 -0.554435 11.00000 0.16340 0.38876 = 0.31097 -0.23211 -0.11403 0.15326 AFIX 23 H75A 2 0.450587 -0.236225 -0.538376 11.00000 -1.20000 H75B 2 0.534605 -0.200098 -0.556048 11.00000 -1.20000 AFIX 0 O69 5 0.248255 -0.147779 -0.646999 11.00000 0.10585 0.14285 = 0.09875 -0.01838 -0.01409 0.05453 C84 1 0.185359 -0.462540 -0.494224 11.00000 0.24528 0.15800 = 0.33804 -0.04400 -0.11610 0.04258 AFIX 23 H84A 2 0.231323 -0.421730 -0.481861 11.00000 -1.20000 H84B 2 0.133361 -0.491675 -0.482701 11.00000 -1.20000 AFIX 0 O95 5 -0.028392 -0.624677 -0.568161 11.00000 0.29623 0.32683 = 0.43559 -0.02003 0.15747 0.14605 O86 5 0.253801 -0.531691 -0.484170 11.00000 10.25000 C85 1 0.208301 -0.528647 -0.504695 11.00000 10.25000 HKLF 4 REM dts_ in P61 #169 REM wR2 = 0.3576, GooF = S = 1.714, Restrained GooF = 1.715 for all data REM R1 = 0.1215 for 15452 Fo > 4sig(Fo) and 0.1260 for all 17481 data REM 842 parameters refined using 20 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.635, deepest hole -0.629, 1-sigma level 0.106 Q1 1 0.2552 -0.3273 -0.5241 11.00000 0.05 0.41 Q2 1 0.3854 -0.0379 -0.6132 11.00000 0.05 0.40 Q3 1 -0.3229 -0.2420 -0.6401 11.00000 0.05 0.40 Q4 1 0.2310 -0.3333 -0.5190 11.00000 0.05 0.39 Q5 1 -0.2737 -0.1317 -0.6935 11.00000 0.05 0.38 Q6 1 0.1448 0.0991 -0.5012 11.00000 0.05 0.37 Q7 1 -0.2196 -0.2428 -0.6987 11.00000 0.05 0.37 Q8 1 -0.1790 -0.2752 -0.5616 11.00000 0.05 0.36 Q9 1 -0.1610 -0.2540 -0.5552 11.00000 0.05 0.35 Q10 1 0.0076 -0.4494 -0.6447 11.00000 0.05 0.34 Q11 1 0.4087 -0.1861 -0.5790 11.00000 0.05 0.34 Q12 1 -0.3862 -0.5240 -0.6514 11.00000 0.05 0.33 Q13 1 -0.1527 -0.0473 -0.6081 11.00000 0.05 0.33 Q14 1 0.0266 -0.5977 -0.5651 11.00000 0.05 0.33 Q15 1 0.0584 -0.0417 -0.6247 11.00000 0.05 0.33 Q16 1 -0.1061 -0.3397 -0.7207 11.00000 0.05 0.33 Q17 1 0.1693 0.2920 -0.6012 11.00000 0.05 0.33 Q18 1 -0.4334 -0.5670 -0.5907 11.00000 0.05 0.33 Q19 1 -0.4756 -0.0486 -0.6396 11.00000 0.05 0.32 Q20 1 -0.2197 -0.4159 -0.6266 11.00000 0.05 0.32 Q21 1 0.3789 -0.2762 -0.6334 11.00000 0.05 0.32 Q22 1 0.2562 -0.6049 -0.5143 11.00000 0.05 0.32 Q23 1 0.2012 -0.4997 -0.5890 11.00000 0.05 0.32 Q24 1 0.2461 -0.1369 -0.5452 11.00000 0.05 0.32 Q25 1 -0.3650 -0.5512 -0.6354 11.00000 0.05 0.32 Q26 1 -0.3021 -0.1040 -0.6259 11.00000 0.05 0.32 Q27 1 -0.3662 0.0160 -0.5922 11.00000 0.05 0.32 Q28 1 -0.4263 -0.5151 -0.6464 11.00000 0.05 0.32 Q29 1 0.0252 -0.5872 -0.5592 11.00000 0.05 0.32 Q30 1 0.1585 0.0618 -0.5710 11.00000 0.05 0.32 Q31 1 -0.2354 -0.2782 -0.7054 11.00000 0.05 0.31 Q32 1 -0.3205 -0.0601 -0.6251 11.00000 0.05 0.31 Q33 1 0.0929 -0.2339 -0.4907 11.00000 0.05 0.31 Q34 1 -0.4538 -0.5882 -0.5856 11.00000 0.05 0.31 Q35 1 -0.3147 -0.2279 -0.6377 11.00000 0.05 0.31 Q36 1 -0.0744 -0.1857 -0.5506 11.00000 0.05 0.30 Q37 1 -0.2099 -0.3824 -0.6341 11.00000 0.05 0.30 Q38 1 -0.1919 -0.1239 -0.6236 11.00000 0.05 0.30 Q39 1 0.1595 -0.0230 -0.5679 11.00000 0.05 0.30 Q40 1 0.0426 -0.1754 -0.5667 11.00000 0.05 0.30 Q41 1 -0.2601 -0.1184 -0.6249 11.00000 0.05 0.30 Q42 1 0.2571 -0.1422 -0.7450 11.00000 0.05 0.30 Q43 1 0.1050 0.0725 -0.4982 11.00000 0.05 0.30 Q44 1 0.0162 -0.6790 -0.6211 11.00000 0.05 0.29 Q45 1 0.0189 -0.2419 -0.5657 11.00000 0.05 0.29 Q46 1 -0.1099 -0.2073 -0.5533 11.00000 0.05 0.29 Q47 1 -0.1613 -0.0938 -0.6159 11.00000 0.05 0.29 Q48 1 0.0196 -0.2073 -0.5745 11.00000 0.05 0.29 Q49 1 -0.0943 0.1142 -0.5289 11.00000 0.05 0.28 Q50 1 -0.0447 -0.1820 -0.5560 11.00000 0.05 0.28 Q51 1 0.1619 -0.4805 -0.6612 11.00000 0.05 0.28 Q52 1 -0.0583 -0.0761 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-0.25 -9 20 31 -1.10 0.89 -8 20 31 -0.22 -0.34 -16 17 32 -0.76 2.22 -1 17 32 0.14 -1.09 0 17 32 0.28 -0.38 -16 18 32 0.83 -2.41 -15 18 32 2.42 1.34 -14 18 32 -2.96 -1.15 -4 18 32 -2.21 -0.71 -3 18 32 0.28 0.73 -2 18 32 1.52 0.60 -14 19 32 0.75 1.91 -13 19 32 0.10 0.09 -12 19 32 0.72 0.15 -11 19 32 -1.29 0.17 -10 19 32 1.36 -1.05 -9 19 32 -1.34 -0.12 -8 19 32 -1.60 -1.42 -7 19 32 -0.90 0.78 -6 19 32 1.11 -2.55 -5 19 32 -0.93 1.06 0 16 33 -0.66 -1.60 -16 17 33 0.15 -0.66 -15 17 33 1.13 -0.69 -2 17 33 2.73 0.11 -1 17 33 1.67 0.24 0 17 33 -0.18 0.96 -15 18 33 0.73 -1.96 -14 18 33 0.50 0.61 -13 18 33 0.31 2.47 -5 18 33 1.00 -2.15 -4 18 33 0.69 0.22 -3 18 33 -0.66 1.17 -13 19 33 -0.16 -1.27 -12 19 33 -0.12 -0.82 -11 19 33 -0.13 1.47 -10 19 33 0.78 1.60 -9 19 33 0.04 0.11 -8 19 33 0.44 -1.19 -7 19 33 -0.30 3.07 -6 19 33 -0.94 1.50 0 16 34 -0.06 -0.38 -16 17 34 1.35 -1.29 -15 17 34 -0.41 -1.00 -2 17 34 0.10 2.04 -1 17 34 -0.42 -1.44 -15 18 34 0.46 0.54 -14 18 34 -1.78 0.11 -13 18 34 -0.84 -2.93 -12 18 34 1.04 0.32 -6 18 34 -0.98 2.22 -5 18 34 -0.14 -1.17 -4 18 34 0.35 -1.25 -3 18 34 -1.36 0.62 -12 19 34 0.50 0.17 -11 19 34 -1.11 -0.02 -10 19 34 -0.16 -0.54 -9 19 34 1.63 0.45 -8 19 34 0.17 -0.73 -7 19 34 0.45 1.21 -15 16 35 1.76 -0.33 -1 16 35 -0.63 0.35 0 16 35 -0.99 -1.51 -16 17 35 0.35 1.86 -15 17 35 0.05 -0.07 -14 17 35 -3.25 1.02 -3 17 35 -1.41 -0.46 -2 17 35 1.00 2.04 -1 17 35 0.58 1.69 -14 18 35 0.91 -0.72 -13 18 35 1.05 -0.14 -12 18 35 -1.79 0.09 -11 18 35 1.11 -0.29 -10 18 35 -1.60 -0.14 -9 18 35 -0.71 -1.14 -8 18 35 2.13 -0.01 -7 18 35 -1.28 2.13 -6 18 35 0.41 0.36 -5 18 35 2.41 2.59 -4 18 35 0.51 -0.57 -11 19 35 0.19 -0.18 -10 19 35 0.31 0.98 -9 19 35 0.88 -0.77 -8 19 35 -0.81 0.43 -15 16 36 -0.81 0.59 -1 16 36 1.03 -0.63 0 16 36 0.30 0.57 -15 17 36 1.20 -1.87 -14 17 36 0.90 0.55 -13 17 36 -1.14 0.16 -4 17 36 2.49 0.25 -3 17 36 1.35 0.39 -2 17 36 -1.34 2.69 -13 18 36 0.77 -0.13 -12 18 36 -0.60 -0.68 -11 18 36 1.46 -0.32 -10 18 36 -1.41 0.67 -9 18 36 0.88 0.15 -8 18 36 -0.63 1.13 -7 18 36 -0.34 -0.67 -6 18 36 -1.80 3.23 -5 18 36 -0.44 0.29 0 15 37 -0.91 0.95 -15 16 37 0.99 -1.26 -14 16 37 -0.33 0.87 -2 16 37 0.21 1.62 -1 16 37 -0.06 -0.32 0 16 37 0.06 -1.66 -14 17 37 0.86 -2.48 -13 17 37 -1.52 0.52 -12 17 37 2.04 -0.79 -5 17 37 0.70 1.76 -4 17 37 1.45 -1.05 -3 17 37 -2.22 -1.29 -12 18 37 2.41 -0.22 -11 18 37 -1.03 -0.38 -10 18 37 1.33 0.44 -9 18 37 1.75 -0.35 -8 18 37 0.96 2.24 -7 18 37 -0.30 -1.60 -6 18 37 -0.69 1.95 0 15 38 -1.30 -2.34 -15 16 38 0.72 -0.38 -14 16 38 -1.09 -0.06 -13 16 38 1.02 -2.19 -3 16 38 -1.81 -1.81 -2 16 38 -0.95 -0.32 -1 16 38 2.74 0.76 -14 17 38 -0.03 1.09 -13 17 38 -0.50 0.43 -12 17 38 -0.16 2.11 -11 17 38 0.70 -1.54 -10 17 38 -0.35 0.31 -9 17 38 1.27 1.35 -8 17 38 0.67 2.08 -7 17 38 0.23 0.05 -6 17 38 -1.82 0.95 -5 17 38 -0.21 1.45 -4 17 38 0.87 -0.21 -3 17 38 -1.14 -0.94 -11 18 38 -0.09 -0.35 -10 18 38 -0.34 0.17 -9 18 38 -0.74 -1.19 -8 18 38 1.03 -2.57 -7 18 38 -0.02 -0.34 -14 15 39 0.56 0.13 -1 15 39 0.53 0.67 0 15 39 0.21 1.03 -15 16 39 0.95 -0.36 -14 16 39 -0.36 -0.39 -13 16 39 1.84 3.30 -12 16 39 -1.37 -0.76 -4 16 39 0.84 -0.71 -3 16 39 -0.64 -1.40 -2 16 39 -1.22 -0.27 -1 16 39 2.36 -0.71 -13 17 39 -0.83 -0.48 -12 17 39 0.56 0.37 -11 17 39 -1.46 -1.65 -10 17 39 -0.18 0.95 -9 17 39 -1.99 -0.94 -8 17 39 4.00 -0.82 -7 17 39 0.22 -0.85 -6 17 39 -0.52 -0.30 -5 17 39 0.83 -0.92 -4 17 39 2.26 2.04 -14 15 40 0.10 -1.18 -13 15 40 -0.13 2.62 -2 15 40 1.45 0.27 -1 15 40 0.16 1.34 0 15 40 2.05 -0.06 -14 16 40 0.12 0.82 -13 16 40 1.43 -0.19 -12 16 40 -2.05 -0.72 -11 16 40 1.85 -0.60 -5 16 40 0.65 0.12 -4 16 40 1.05 -1.38 -3 16 40 -0.69 1.12 -2 16 40 1.21 -0.14 -12 17 40 -0.65 -1.46 -11 17 40 1.15 0.70 -10 17 40 -0.31 -0.64 -9 17 40 0.13 0.09 -8 17 40 1.44 0.26 -7 17 40 0.09 -0.99 -6 17 40 0.13 0.41 -5 17 40 -2.90 1.80 0 14 41 0.46 0.95 -14 15 41 -1.64 -0.01 -13 15 41 1.60 1.87 -2 15 41 0.56 -0.04 -1 15 41 2.08 0.68 -13 16 41 -0.92 -1.10 -12 16 41 -0.39 1.41 -11 16 41 1.43 -0.94 -10 16 41 0.30 0.16 -9 16 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-1.31 -9 16 43 0.59 0.77 -8 16 43 -1.23 -1.69 -7 16 43 2.24 -2.23 -6 16 43 -0.45 -0.12 -5 16 43 1.43 -0.34 0 13 44 -0.71 0.63 -13 14 44 0.70 -0.44 -12 14 44 1.75 -1.40 -11 14 44 -0.57 -0.44 -3 14 44 -2.03 -0.49 -2 14 44 0.99 0.49 -1 14 44 2.40 -0.08 -12 15 44 -1.09 0.72 -11 15 44 -1.15 1.04 -10 15 44 1.31 -0.39 -9 15 44 -2.10 -1.23 -8 15 44 -0.30 1.35 -7 15 44 2.44 0.66 -6 15 44 2.80 -0.55 -5 15 44 -1.11 0.94 -4 15 44 0.25 0.05 -3 15 44 0.08 0.45 -9 16 44 -0.92 0.11 -8 16 44 1.64 -0.29 -7 16 44 -2.85 -0.10 -12 13 45 -1.28 -1.48 -1 13 45 0.25 0.22 0 13 45 -0.27 0.06 -13 14 45 1.42 1.11 -12 14 45 -1.15 0.13 -11 14 45 -1.05 -0.97 -10 14 45 -0.40 -1.92 -9 14 45 -0.61 0.04 -5 14 45 -1.60 -0.84 -4 14 45 -0.94 -0.51 -3 14 45 1.27 -0.88 -2 14 45 -0.42 0.15 -1 14 45 -0.38 -0.21 -11 15 45 0.78 0.21 -10 15 45 2.65 -0.07 -9 15 45 -0.87 -1.87 -8 15 45 -1.29 1.59 -7 15 45 2.76 -1.23 -6 15 45 -1.99 0.12 -5 15 45 0.08 -1.05 -4 15 45 0.79 1.53 0 12 46 2.82 -2.15 -12 13 46 -0.18 -2.25 -11 13 46 -3.98 -0.86 -2 13 46 2.03 -0.81 -1 13 46 0.66 -1.61 0 13 46 0.17 -0.44 -12 14 46 0.84 0.61 -11 14 46 2.07 -0.25 -10 14 46 1.03 -0.90 -9 14 46 1.85 0.05 -8 14 46 0.53 -0.85 -7 14 46 0.16 3.03 -6 14 46 0.65 -3.09 -5 14 46 -2.37 0.49 -4 14 46 -0.23 -0.43 -3 14 46 -1.40 -0.34 -2 14 46 -0.40 -0.33 -10 15 46 -0.33 0.23 -9 15 46 -0.91 -0.53 -8 15 46 -0.89 1.60 -7 15 46 -0.14 -1.54 -6 15 46 2.50 0.06 -5 15 46 1.43 0.18 -11 12 47 0.71 -1.83 -1 12 47 1.49 1.25 0 12 47 2.20 0.20 -12 13 47 0.33 -0.36 -11 13 47 -0.78 -1.85 -10 13 47 3.00 -1.99 -9 13 47 -1.01 0.26 -4 13 47 -0.22 0.31 -3 13 47 -0.92 -0.23 -2 13 47 1.61 -1.59 -1 13 47 -0.30 0.41 -11 14 47 -0.01 3.63 -10 14 47 -0.08 0.93 -9 14 47 1.19 -0.85 -8 14 47 -2.57 0.61 -7 14 47 4.45 -0.50 -6 14 47 1.33 0.85 -5 14 47 1.64 0.50 -4 14 47 1.11 0.76 -3 14 47 -0.43 0.56 0 11 48 -0.88 1.27 -11 12 48 0.45 0.09 -10 12 48 2.08 0.49 -2 12 48 0.97 -1.55 -1 12 48 0.28 1.51 0 12 48 0.13 -1.40 -11 13 48 -0.31 1.52 -10 13 48 -2.22 0.02 -9 13 48 0.80 0.92 -8 13 48 -1.06 -2.26 -7 13 48 -1.56 3.96 -6 13 48 0.02 0.29 -5 13 48 -0.81 3.01 -4 13 48 -1.00 -0.01 -3 13 48 0.67 2.17 -2 13 48 -0.58 -0.83 -9 14 48 1.19 0.70 -8 14 48 -1.39 -2.07 -7 14 48 1.78 -0.64 -6 14 48 -1.09 0.38 -5 14 48 1.99 -2.18 -10 11 49 1.03 0.13 -1 11 49 0.37 2.77 0 11 49 -0.04 -1.15 -11 12 49 -1.52 2.38 -10 12 49 2.23 -0.25 -9 12 49 -3.78 1.62 -8 12 49 -0.29 0.15 -7 12 49 -2.34 1.75 -5 12 49 2.25 1.43 -4 12 49 0.18 -0.59 -3 12 49 0.66 0.14 -2 12 49 -0.21 -0.69 -1 12 49 -0.06 -1.97 0 12 49 1.91 0.21 -10 13 49 -0.15 0.50 -9 13 49 1.38 -0.53 -8 13 49 1.10 -1.26 -7 13 49 0.66 -1.21 -6 13 49 -0.43 -0.28 -5 13 49 0.34 1.19 -4 13 49 -1.52 -0.48 -3 13 49 -0.28 2.21 0 10 50 -3.69 4.30 -10 11 50 -0.79 0.22 -9 11 50 0.63 -0.77 -2 11 50 -0.16 2.91 -1 11 50 1.43 -2.16 0 11 50 1.63 -1.92 -11 12 50 -1.07 3.17 -10 12 50 -0.34 -2.19 -9 12 50 0.63 0.44 -8 12 50 -0.26 1.51 -7 12 50 -0.66 -0.31 -6 12 50 -0.18 2.16 -5 12 50 -0.45 1.21 -4 12 50 -0.59 -0.38 -3 12 50 -0.58 1.62 -2 12 50 -0.48 -1.74 -1 12 50 0.10 0.87 -9 13 50 1.11 -0.69 -8 13 50 0.10 -1.93 -7 13 50 0.79 -1.07 -6 13 50 0.07 -0.73 -5 13 50 1.22 -1.27 -4 13 50 -0.66 -1.00 -9 10 51 1.17 0.15 -1 10 51 -1.60 -1.75 0 10 51 2.80 -0.54 -10 11 51 2.10 1.06 -9 11 51 -1.63 -0.28 -8 11 51 -0.42 -1.63 -7 11 51 0.45 3.44 -6 11 51 -0.80 2.89 -5 11 51 2.43 0.75 -4 11 51 0.43 0.19 -3 11 51 -0.93 -0.23 -2 11 51 -0.93 0.11 -1 11 51 2.95 -1.51 0 11 51 1.10 -0.07 -9 12 51 0.30 -1.15 -8 12 51 -0.04 -1.15 -7 12 51 -1.27 -0.85 -6 12 51 0.61 -0.81 -5 12 51 0.72 -1.11 -4 12 51 0.33 -0.67 -3 12 51 -0.18 -0.26 0 9 52 -0.27 0.23 -9 10 52 -0.13 2.32 -8 10 52 -0.80 0.23 -7 10 52 0.42 3.64 -6 10 52 0.79 1.93 -4 10 52 -1.63 0.06 -3 10 52 -0.71 -0.06 -2 10 52 2.53 -1.31 -1 10 52 0.76 0.98 0 10 52 1.02 -2.01 -9 11 52 1.30 -1.06 -8 11 52 -1.27 -0.75 -7 11 52 -2.12 -2.21 -6 11 52 -0.99 1.19 -5 11 52 2.77 -1.74 -4 11 52 1.53 -1.24 -3 11 52 -0.88 -1.96 -2 11 52 0.28 1.32 -7 12 52 2.14 -2.41 -6 12 52 -0.29 1.25 -5 12 52 -1.49 0.42 0 8 53 3.24 3.32 -8 9 53 -0.38 0.62 -7 9 53 -0.08 3.36 -2 9 53 -0.11 0.35 -1 9 53 -1.29 -0.64 0 9 53 1.85 1.13 -9 10 53 -0.56 -2.50 -8 10 53 0.64 -0.22 -7 10 53 -1.24 -0.46 -6 10 53 0.21 -1.10 -5 10 53 0.30 0.03 -4 10 53 2.49 -3.19 -3 10 53 1.81 0.09 -2 10 53 0.39 -0.31 -1 10 53 0.65 -0.71 -8 11 53 0.33 -0.21 -7 11 53 0.37 0.01 -6 11 53 0.12 0.36 -5 11 53 -0.53 0.99 -4 11 53 -1.86 2.63 -3 11 53 -1.55 -0.71 0 0 54 7.80 -2.44 -7 8 54 -0.04 -2.36 -6 8 54 -1.50 1.44 -2 8 54 1.34 -0.19 -1 8 54 -1.78 1.68 0 8 54 -0.49 1.48 -8 9 54 1.74 -0.89 -7 9 54 -0.70 0.50 -6 9 54 2.04 3.49 -5 9 54 -0.90 -0.25 -4 9 54 2.09 -0.66 -3 9 54 1.85 1.34 -2 9 54 0.66 -0.82 -1 9 54 -2.37 0.43 0 9 54 1.85 -2.03 -8 10 54 -1.92 1.01 -7 10 54 0.26 -1.71 -6 10 54 -0.76 -0.08 -5 10 54 0.23 -1.73 -4 10 54 -1.75 0.65 -3 10 54 -1.94 -0.69 -2 10 54 0.29 -0.16 0 1 55 -0.98 -0.02 -1 2 55 1.59 0.39 0 2 55 0.81 -3.84 -6 7 55 0.19 -1.43 -2 7 55 1.13 0.71 -1 7 55 -0.68 -1.22 0 7 55 0.78 1.22 -7 8 55 -0.43 -0.74 -6 8 55 -1.50 1.98 -5 8 55 0.71 0.08 -4 8 55 -0.89 -1.36 -3 8 55 0.69 1.50 -2 8 55 -1.21 -0.35 -1 8 55 -0.04 -0.90 0 8 55 -0.47 2.86 -8 9 55 -0.02 0.18 -7 9 55 -0.97 -0.68 -6 9 55 1.41 -0.03 -5 9 55 -0.76 -0.03 -4 9 55 1.51 -0.19 -3 9 55 0.14 0.63 -2 9 55 -0.03 -2.29 -1 9 55 1.05 0.18 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 11015) # 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 0.000 0.000 0.089 4276 1943 ' ' # 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 0 6 2.957 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL dts_ in P61 #169 CELL 17.9082 17.9082 46.5216 90.00 90.00 120.00 SPGR P65 # Solvent Accessible Volume = 4276.5 # Electrons Found in S.A.V. = 1939.2 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.607 0.033 0.883 ! 4.27 eA-3 C102 0.430 0.485 0.690 ! 3.84 eA-3 C103 0.629 0.016 0.405 ! 3.39 eA-3 C104 0.239 0.860 0.453 ! 3.37 eA-3 C105 0.174 0.296 0.397 ! 2.80 eA-3 C106 0.384 0.579 0.348 ! 2.60 eA-3 C107 0.525 0.546 0.473 ! 2.54 eA-3 C108 0.498 0.663 0.255 ! 2.29 eA-3 C109 0.763 0.465 0.660 ! 2.28 eA-3 C110 0.188 0.282 0.322 ! 2.05 eA-3 C111 0.143 0.376 0.189 ! 2.04 eA-3 C112 0.784 0.515 0.827 ! 2.03 eA-3 C113 0.492 0.846 0.058 ! 1.88 eA-3 C114 0.807 0.436 0.333 ! 1.87 eA-3 C115 0.209 0.983 0.659 ! 1.79 eA-3 C116 0.881 0.359 0.075 ! 1.74 eA-3 C117 0.035 0.437 0.116 ! 1.70 eA-3 C118 1.002 0.407 0.104 ! 1.58 eA-3 Q119 0.956 0.797 0.835 ! 1.48 eA-3 C120 0.996 0.548 0.764 ! 1.47 eA-3 Q121 0.449 0.801 0.211 ! 1.42 eA-3 C122 0.565 0.405 0.945 ! 1.41 eA-3 Q123 0.433 0.436 0.935 ! 1.38 eA-3 C124 0.578 0.545 0.831 ! 1.37 eA-3 Q125 0.626 0.127 0.906 ! 1.36 eA-3 Q126 0.796 0.770 0.839 ! 1.34 eA-3 C127 0.450 0.409 0.310 ! 1.33 eA-3 Q128 0.708 0.394 0.198 ! 1.32 eA-3 C129 0.937 0.503 0.109 ! 1.32 eA-3 C130 0.023 0.716 0.764 ! 1.31 eA-3 Q131 0.252 0.860 0.875 ! 1.28 eA-3 C132 0.862 0.317 0.059 ! 1.25 eA-3 C133 0.605 0.467 0.949 ! 1.25 eA-3 C134 0.747 0.205 0.407 ! 1.24 eA-3 Q135 0.891 0.262 0.311 ! 1.23 eA-3 Q136 0.412 0.959 0.596 ! 1.23 eA-3 Q137 0.265 0.516 0.449 ! 1.23 eA-3 Q138 0.766 0.343 0.030 ! 1.22 eA-3 C139 0.780 0.347 0.053 ! 1.22 eA-3 Q140 0.605 0.395 0.811 ! 1.20 eA-3 Q141 0.169 0.204 0.350 ! 1.20 eA-3 C142 0.566 0.862 0.882 ! 1.19 eA-3 Q143 0.101 0.905 0.668 ! 1.19 eA-3 C144 0.661 0.438 0.723 ! 1.18 eA-3 Q145 0.791 0.013 0.095 ! 1.18 eA-3 Q146 0.776 0.804 0.925 ! 1.16 eA-3 C147 0.333 0.528 0.226 ! 1.16 eA-3 Q148 0.736 0.158 0.200 ! 1.16 eA-3 C149 0.996 0.260 0.267 ! 1.16 eA-3 Q150 0.481 0.700 0.856 ! 1.16 eA-3 Q151 0.290 0.519 0.456 ! 1.15 eA-3 C152 0.698 0.533 0.779 ! 1.15 eA-3 Q153 0.496 0.958 0.335 ! 1.14 eA-3 C154 0.065 0.451 0.074 ! 1.13 eA-3 C155 0.642 1.003 0.071 ! 1.13 eA-3 C156 0.575 0.810 0.941 ! 1.13 eA-3 C157 0.865 0.593 0.731 ! 1.12 eA-3 C158 0.445 0.226 0.388 ! 1.12 eA-3 C159 0.190 0.720 0.539 ! 1.10 eA-3 C160 0.396 0.746 0.887 ! 1.10 eA-3 Q161 0.151 0.175 0.488 ! 1.09 eA-3 C162 0.558 0.772 0.885 ! 1.09 eA-3 Q163 0.636 0.640 0.279 ! 1.06 eA-3 Q164 0.635 0.154 0.606 ! 1.06 eA-3 C165 0.635 0.082 0.418 ! 1.04 eA-3 Q166 0.042 0.843 0.819 ! 1.03 eA-3 C167 0.336 0.033 0.568 ! 1.03 eA-3 C168 0.671 0.955 0.123 ! 1.02 eA-3 Q169 0.034 0.454 0.012 ! 1.01 eA-3 C170 0.967 0.450 0.078 ! 1.01 eA-3 C171 0.216 0.314 0.450 ! 1.01 eA-3 Q172 0.168 0.817 0.875 ! 1.01 eA-3 Q173 0.723 0.311 0.047 ! 1.01 eA-3 Q174 0.748 0.932 0.949 ! 1.00 eA-3 Q175 0.892 0.764 0.904 ! 1.00 eA-3 Q176 0.552 0.514 0.872 ! 1.00 eA-3 C177 0.377 0.301 0.369 ! 1.00 eA-3 C178 0.375 0.952 0.431 ! 0.99 eA-3 Q179 0.603 0.639 0.982 ! 0.99 eA-3 C180 0.738 0.947 0.019 ! 0.99 eA-3 Q181 0.236 0.890 0.711 ! 0.98 eA-3 Q182 0.716 0.783 0.856 ! 0.98 eA-3 C183 0.497 0.922 0.016 ! 0.97 eA-3 C184 0.911 0.598 0.604 ! 0.97 eA-3 C185 0.735 0.674 0.955 ! 0.97 eA-3 C186 0.740 0.147 0.141 ! 0.96 eA-3 Q187 0.340 0.409 0.699 ! 0.96 eA-3 Q188 0.549 0.246 0.627 ! 0.95 eA-3 C189 0.257 0.796 0.570 ! 0.95 eA-3 C190 0.880 0.313 0.092 ! 0.95 eA-3 C191 0.303 0.271 0.461 ! 0.95 eA-3 Q192 0.906 0.485 0.032 ! 0.94 eA-3 Q193 0.302 0.142 0.357 ! 0.94 eA-3 C194 0.653 0.421 0.739 ! 0.94 eA-3 Q195 0.699 0.997 0.149 ! 0.94 eA-3 C196 0.986 0.724 0.800 ! 0.93 eA-3 C197 0.173 0.466 0.274 ! 0.93 eA-3 Q198 0.885 0.579 0.036 ! 0.93 eA-3 Q199 0.436 0.215 0.540 ! 0.93 eA-3 ) ; _shelx_fab_checksum 90333 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, z+5/6' '-y, x-y, z+2/3' '-x, -y, z+1/2' '-x+y, -x, z+1/3' 'y, -x+y, z+1/6' 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 S81 S 0.00860(19) -0.2765(2) -0.53603(4) 0.1133(7) Uani 1 1 d . . . . . S52 S -0.43676(19) -0.2099(3) -0.67981(6) 0.1380(13) Uani 1 1 d . . . . . S25 S -0.3745(3) -0.5378(3) -0.62440(8) 0.1525(16) Uani 1 1 d . . . . . O57 O -0.2471(3) -0.3648(4) -0.68102(12) 0.0963(13) Uani 1 1 d . . . . . N21 N -0.1747(4) -0.2649(5) -0.59652(12) 0.0887(15) Uani 1 1 d . . . . . N48 N -0.1625(3) -0.1488(4) -0.65778(10) 0.0766(11) Uani 1 1 d . . . . . C56 C -0.1957(3) -0.2894(4) -0.67426(12) 0.0809(14) Uani 1 1 d . . . . . C59 C -0.0704(4) -0.3108(4) -0.68090(14) 0.0801(12) Uani 1 1 d . . . . . H59A H -0.089114 -0.334916 -0.699965 0.096 Uiso 1 1 calc R . . . . H59B H -0.086969 -0.357665 -0.667355 0.096 Uiso 1 1 calc R . . . . N38 N 0.0663(4) -0.0439(5) -0.61292(11) 0.0886(15) Uani 1 1 d . . . . . C20 C -0.2606(5) -0.2855(6) -0.59843(13) 0.096(2) Uani 1 1 d . . . . . C49 C -0.2212(4) -0.2252(5) -0.66811(12) 0.0806(14) Uani 1 1 d . . . . . C47 C -0.1839(5) -0.0866(6) -0.65358(13) 0.0888(17) Uani 1 1 d . . . . . O61 O 0.0580(3) -0.1740(4) -0.67604(11) 0.0888(11) Uani 1 1 d . . . . . N41 N -0.0442(4) -0.0032(4) -0.63405(11) 0.0865(13) Uani 1 1 d . . . . . H41 H -0.045874 -0.052016 -0.634175 0.104 Uiso 1 1 calc R . . . . C37 C 0.0950(5) 0.0409(5) -0.61474(15) 0.0921(17) Uani 1 1 d . . . . . O30 O -0.0305(5) -0.3436(5) -0.60865(14) 0.1113(18) Uani 1 1 d . . . . . C19 C -0.3243(5) -0.3704(8) -0.60756(18) 0.115(3) Uani 1 1 d . . . . . N4 N 0.0218(5) -0.0764(6) -0.52501(13) 0.105(2) Uani 1 1 d . . . . . H4 H -0.033636 -0.104691 -0.524886 0.126 Uiso 1 1 calc R . . . . O40 O 0.0476(5) 0.1427(5) -0.62592(16) 0.1143(18) Uani 1 1 d . . . . . C15 C -0.2819(5) -0.2244(8) -0.59232(17) 0.108(3) Uani 1 1 d . . . . . C50 C -0.3077(5) -0.2466(6) -0.67365(15) 0.0957(19) Uani 1 1 d . . . . . H50 H -0.348795 -0.301899 -0.679424 0.115 Uiso 1 1 calc R . . . . N31 N -0.0090(4) -0.2110(5) -0.60123(12) 0.0872(14) Uani 1 1 d . . . . . H31 H -0.033572 -0.180985 -0.598159 0.105 Uiso 1 1 calc R . . . . C1 C 0.0145(6) -0.2062(8) -0.50632(16) 0.106(2) Uani 1 1 d . . . . . H1A H -0.043036 -0.218804 -0.500990 0.128 Uiso 1 1 calc R . . . . H1B H 0.041184 -0.215878 -0.489686 0.128 Uiso 1 1 calc R . . . . C42 C -0.1200(5) -0.0059(5) -0.64305(15) 0.0880(15) Uani 1 1 d . . . . . C34 C 0.2045(5) -0.0120(8) -0.59587(18) 0.109(3) Uani 1 1 d . . . . . H34 H 0.240869 -0.031387 -0.589272 0.130 Uiso 1 1 calc R . . . . C29 C -0.0590(4) -0.2945(5) -0.60420(12) 0.0869(16) Uani 1 1 d D . . . . C6 C 0.0063(8) 0.0382(8) -0.54616(18) 0.119(3) Uani 1 1 d . . . . . C22 C -0.1524(5) -0.3210(5) -0.60324(12) 0.0884(16) Uani 1 1 d D . . . . O55 O -0.4781(6) -0.2941(11) -0.6880(2) 0.169(5) Uani 1 1 d . . . . . N70 N 0.1790(5) -0.2885(6) -0.63672(14) 0.0987(17) Uani 1 1 d . . . . . H70 H 0.140660 -0.338772 -0.642647 0.118 Uiso 1 1 calc R . . . . C24 C -0.2983(5) -0.4307(7) -0.61446(18) 0.104(2) Uani 1 1 d . . . . . N62 N 0.0714(4) -0.2903(5) -0.68512(14) 0.0914(14) Uani 1 1 d . . . . . H62 H 0.044269 -0.345023 -0.688139 0.110 Uiso 1 1 calc R . . . . C12 C -0.2067(7) -0.0652(8) -0.57632(18) 0.111(3) Uani 1 1 d . . . . . C46 C -0.2661(5) -0.0989(7) -0.66090(15) 0.100(2) Uani 1 1 d . . . . . N11 N -0.0699(6) -0.0228(6) -0.55590(12) 0.106(2) Uani 1 1 d . . . . . C51 C -0.3289(5) -0.1833(8) -0.67024(15) 0.102(2) Uani 1 1 d . . . . . C33 C 0.1199(4) -0.0697(6) -0.60429(13) 0.0928(19) Uani 1 1 d D . . . . C10 C -0.1275(7) 0.0006(7) -0.56656(17) 0.106(2) Uani 1 1 d . . . . . C2 C 0.0666(6) -0.1149(10) -0.5159(2) 0.121(3) Uani 1 1 d . . . . . C45 C -0.2810(8) -0.0273(10) -0.6589(2) 0.116(3) Uani 1 1 d . . . . . H45 H -0.334040 -0.033696 -0.664047 0.139 Uiso 1 1 calc R . . . . C60 C 0.0265(4) -0.2506(5) -0.68034(14) 0.0839(14) Uani 1 1 d . . . . . C23 C -0.2147(6) -0.4091(7) -0.61175(18) 0.111(3) Uani 1 1 d . . . . . H23 H -0.197361 -0.449281 -0.615225 0.133 Uiso 1 1 calc R . . . . C36 C 0.1804(6) 0.1046(7) -0.6073(2) 0.115(3) Uani 1 1 d . . . . . H36 H 0.200005 0.163342 -0.608900 0.138 Uiso 1 1 calc R . . . . O90 O 0.1104(6) -0.4207(7) -0.59582(17) 0.124(2) Uani 1 1 d . . . . . C65 C 0.2984(7) -0.2567(11) -0.7009(3) 0.131(4) Uani 1 1 d . . . . . H65 H 0.315680 -0.253718 -0.680734 0.157 Uiso 1 1 calc R . . . . C71 C 0.2169(7) -0.2798(9) -0.6086(2) 0.115(3) Uani 1 1 d . . . . . H71 H 0.233926 -0.222718 -0.600732 0.138 Uiso 1 1 calc R . . . . C7 C 0.0332(11) 0.1316(9) -0.5481(2) 0.128(4) Uani 1 1 d . . . . . H7 H 0.087385 0.174214 -0.541878 0.154 Uiso 1 1 calc R . . . . N78 N 0.1403(7) -0.3202(10) -0.56343(18) 0.133(3) Uani 1 1 d . . . . . H78 H 0.170047 -0.266057 -0.559632 0.160 Uiso 1 1 calc R . . . . O3 O 0.1446(5) -0.0796(8) -0.5152(2) 0.146(3) Uani 1 1 d . . . . . O54 O -0.4274(8) -0.1543(12) -0.7033(2) 0.177(5) Uani 1 1 d . . . . . O13 O -0.2707(6) -0.0564(8) -0.58153(19) 0.143(3) Uani 1 1 d . . . . . C5 C 0.0666(7) 0.0106(9) -0.53473(18) 0.118(3) Uani 1 1 d . . . . . H5A H 0.106997 0.016601 -0.549692 0.141 Uiso 1 1 calc R . . . . H5B H 0.099407 0.047976 -0.518908 0.141 Uiso 1 1 calc R . . . . C43 C -0.1331(8) 0.0641(7) -0.64046(19) 0.108(2) Uani 1 1 d . . . . . H43 H -0.091048 0.117338 -0.633398 0.130 Uiso 1 1 calc R . . . . C77 C 0.1485(7) -0.3513(10) -0.58817(17) 0.117(3) Uani 1 1 d . . . . . C16 C -0.3633(6) -0.2358(11) -0.5962(2) 0.127(4) Uani 1 1 d . . . . . H16 H -0.376482 -0.192786 -0.592360 0.153 Uiso 1 1 calc R . . . . C68 C 0.2022(5) -0.2197(7) -0.65383(16) 0.097(2) Uani 1 1 d . . . . . C39 C 0.0314(5) 0.0643(5) -0.62518(16) 0.0955(19) Uani 1 1 d . . . . . C63 C 0.1682(5) -0.2420(6) -0.68536(17) 0.0961(18) Uani 1 1 d . . . . . H63 H 0.188007 -0.187983 -0.695902 0.115 Uiso 1 1 calc R . . . . C82 C 0.103(2) -0.444(2) -0.5275(8) 0.199(10) Uani 1 1 d . . . . . C32 C 0.0841(5) -0.1652(6) -0.60269(14) 0.0941(19) Uani 1 1 d D . . . . H32A H 0.102241 -0.184066 -0.619492 0.113 Uiso 1 1 calc R . . . . H32B H 0.107015 -0.178626 -0.585814 0.113 Uiso 1 1 calc R . . . . N83 N 0.171(2) -0.4131(16) -0.5180(6) 0.203(9) Uani 1 1 d D . . . . H83 H 0.211915 -0.364277 -0.524049 0.244 Uiso 1 1 calc R . . . . C35 C 0.2316(7) 0.0734(9) -0.5977(2) 0.127(4) Uani 1 1 d . . . . . H35 H 0.287713 0.112548 -0.592089 0.153 Uiso 1 1 calc R . . . . C67 C 0.3407(8) -0.1754(12) -0.7116(4) 0.145(5) Uani 1 1 d . . . . . H67A H 0.302364 -0.166102 -0.723490 0.218 Uiso 1 1 calc GR . . . . H67B H 0.389107 -0.167636 -0.722778 0.218 Uiso 1 1 calc GR . . . . H67C H 0.360728 -0.134749 -0.695989 0.218 Uiso 1 1 calc GR . . . . C80 C 0.0585(17) -0.3316(18) -0.5189(3) 0.173(8) Uani 1 1 d . . . . . H80A H 0.112781 -0.289674 -0.510291 0.208 Uiso 1 1 calc R . . . . H80B H 0.021176 -0.368985 -0.503840 0.208 Uiso 1 1 calc R . . . . C44 C -0.2184(8) 0.0474(10) -0.6498(2) 0.119(3) Uani 1 1 d . . . . . H44 H -0.228986 0.093217 -0.649119 0.143 Uiso 1 1 calc R . . . . C9 C -0.1055(12) 0.0892(10) -0.5670(2) 0.135(5) Uani 1 1 d . . . . . H9 H -0.145521 0.104986 -0.572691 0.162 Uiso 1 1 calc R . . . . C72 C 0.2965(8) -0.2912(14) -0.6106(3) 0.155(6) Uani 1 1 d . . . . . H72A H 0.334472 -0.256321 -0.625947 0.186 Uiso 1 1 calc R . . . . H72B H 0.279443 -0.351120 -0.613952 0.186 Uiso 1 1 calc R . . . . O92 O 0.0933(10) -0.4809(12) -0.6569(3) 0.185(5) Uani 1 1 d D . . . . C66 C 0.3187(12) -0.3195(17) -0.7161(4) 0.169(7) Uani 1 1 d . . . . . H66A H 0.304314 -0.322241 -0.736142 0.253 Uiso 1 1 calc GR . . . . H66B H 0.285486 -0.375699 -0.707705 0.253 Uiso 1 1 calc GR . . . . H66C H 0.378988 -0.300316 -0.714220 0.253 Uiso 1 1 calc GR . . . . C17 C -0.4271(7) -0.3210(13) -0.6068(3) 0.141(5) Uani 1 1 d . . . . . H17 H -0.482613 -0.331605 -0.610404 0.170 Uiso 1 1 calc R . . . . N58 N -0.1087(3) -0.2585(4) -0.67288(11) 0.0797(11) Uani 1 1 d . . . . . H58 H -0.075567 -0.206454 -0.667092 0.096 Uiso 1 1 calc R . . . . O53 O -0.4744(4) -0.1957(7) -0.65398(19) 0.135(3) Uani 1 1 d . . . . . O94 O 0.1487(17) -0.5708(19) -0.5952(9) 0.262(12) Uani 1 1 d D . . . . O28 O -0.4349(7) -0.5769(7) -0.6005(2) 0.172(5) Uani 1 1 d . . . . . N14 N -0.2102(4) -0.1429(5) -0.58107(13) 0.0953(16) Uani 1 1 d . . . . . H14 H -0.164011 -0.144029 -0.576880 0.114 Uiso 1 1 calc R . . . . C18 C -0.4102(6) -0.3843(10) -0.6117(3) 0.130(4) Uani 1 1 d . . . . . H18 H -0.454064 -0.437896 -0.617900 0.156 Uiso 1 1 calc R . . . . C73 C 0.3411(10) -0.2608(19) -0.5810(4) 0.182(9) Uani 1 1 d D . . . . H73A H 0.344182 -0.206682 -0.576034 0.218 Uiso 1 1 calc R . . . . H73B H 0.306460 -0.302924 -0.566530 0.218 Uiso 1 1 calc R . . . . C64 C 0.1993(5) -0.2965(7) -0.70152(17) 0.099(2) Uani 1 1 d . . . . . H64A H 0.180425 -0.302927 -0.721366 0.119 Uiso 1 1 calc R . . . . H64B H 0.172671 -0.353563 -0.693011 0.119 Uiso 1 1 calc R . . . . C8 C -0.0224(14) 0.1511(10) -0.5587(3) 0.141(5) Uani 1 1 d . . . . . H8 H -0.005713 0.208978 -0.560907 0.170 Uiso 1 1 calc R . . . . Ca89 Ca 0.0302(4) -0.5636(3) -0.61415(11) 0.1734(14) Uani 1 1 d D . . . . C74 C 0.4292(12) -0.249(2) -0.5808(6) 0.200(11) Uani 1 1 d D . . . . H74A H 0.459424 -0.217919 -0.597987 0.240 Uiso 1 1 calc R . . . . H74B H 0.425209 -0.304743 -0.581100 0.240 Uiso 1 1 calc R . . . . C79 C 0.0745(11) -0.3855(13) -0.5413(3) 0.146(5) Uani 1 1 d . . . . . H79 H 0.020128 -0.421806 -0.551432 0.175 Uiso 1 1 calc R . . . . O88 O 0.0440(19) -0.526(3) -0.5239(7) 0.273(13) Uani 1 1 d . . . . . O91 O -0.0605(11) -0.5057(12) -0.6249(5) 0.203(7) Uani 1 1 d D . . . . O93 O -0.0429(19) -0.662(2) -0.6526(8) 0.286(15) Uani 1 1 d D . . . . O87 O 0.1688(18) -0.5540(17) -0.5286(6) 0.245(9) Uiso 1 1 d D . . . . O27 O -0.4156(8) -0.5299(9) -0.6498(2) 0.183(6) Uani 1 1 d . . . . . O26 O -0.3266(12) -0.5811(8) -0.6289(3) 0.183(6) Uani 1 1 d . . . . . N76 N 0.5063(19) -0.119(3) -0.5445(5) 0.31(2) Uani 1 1 d . . . . . H76A H 0.492469 -0.085684 -0.553816 0.377 Uiso 1 1 calc R . . . . H76B H 0.536042 -0.100443 -0.528991 0.377 Uiso 1 1 calc R . . . . C75 C 0.4813(17) -0.199(3) -0.5544(9) 0.28(2) Uani 1 1 d . . . . . H75A H 0.450587 -0.236225 -0.538376 0.337 Uiso 1 1 calc R . . . . H75B H 0.534605 -0.200098 -0.556048 0.337 Uiso 1 1 calc R . . . . O69 O 0.2483(5) -0.1478(6) -0.64700(18) 0.1192(19) Uani 1 1 d . . . . . C84 C 0.185(2) -0.4625(16) -0.4942(8) 0.27(2) Uani 1 1 d D . . . . H84A H 0.231323 -0.421730 -0.481861 0.328 Uiso 1 1 calc R . . . . H84B H 0.133361 -0.491675 -0.482701 0.328 Uiso 1 1 calc R . . . . O95 O -0.028(3) -0.625(3) -0.5682(7) 0.36(3) Uani 1 1 d D . . . . O86 O 0.2538(18) -0.5317(19) -0.4842(7) 0.250 Uiso 1 1 d D . . . . C85 C 0.2083(19) -0.529(2) -0.5047(7) 0.250 Uiso 1 1 d 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 S81 0.1427(17) 0.167(2) 0.0586(9) -0.0055(10) -0.0012(9) 0.0987(16) S52 0.1068(14) 0.246(4) 0.0873(14) -0.0083(18) -0.0146(11) 0.108(2) S25 0.140(2) 0.139(2) 0.106(2) 0.0128(17) -0.0271(17) 0.016(2) O57 0.093(3) 0.113(3) 0.068(3) 0.007(2) -0.003(2) 0.040(2) N21 0.084(3) 0.129(4) 0.051(2) 0.018(2) 0.0010(19) 0.052(3) N48 0.080(2) 0.106(3) 0.046(2) 0.0138(19) 0.0087(17) 0.048(2) C56 0.067(2) 0.107(4) 0.048(2) 0.011(2) -0.0044(18) 0.028(2) C59 0.087(3) 0.092(3) 0.059(3) -0.006(2) -0.007(2) 0.043(3) N38 0.084(3) 0.128(4) 0.049(2) -0.010(2) 0.0020(19) 0.050(3) C20 0.096(4) 0.146(6) 0.041(3) 0.025(3) 0.004(2) 0.056(4) C49 0.077(3) 0.116(4) 0.047(2) 0.015(2) 0.0056(19) 0.047(3) C47 0.095(3) 0.135(5) 0.052(3) 0.020(3) 0.019(2) 0.070(4) O61 0.079(2) 0.111(3) 0.070(3) -0.007(2) -0.0004(17) 0.043(2) N41 0.102(3) 0.113(4) 0.050(2) 0.000(2) 0.006(2) 0.058(3) C37 0.097(4) 0.109(4) 0.060(3) -0.013(3) 0.013(3) 0.043(3) O30 0.141(4) 0.157(5) 0.071(3) -0.018(3) -0.012(3) 0.101(4) C19 0.088(4) 0.160(8) 0.061(4) 0.027(4) -0.005(3) 0.034(4) N4 0.106(4) 0.165(7) 0.048(3) -0.011(3) 0.001(2) 0.071(4) O40 0.139(5) 0.110(4) 0.086(4) -0.011(3) 0.013(3) 0.055(3) C15 0.092(4) 0.182(8) 0.065(4) 0.040(4) 0.020(3) 0.080(5) C50 0.080(3) 0.140(6) 0.061(3) 0.008(3) 0.003(2) 0.051(4) N31 0.077(2) 0.127(4) 0.061(3) 0.005(2) 0.0061(19) 0.053(3) C1 0.114(5) 0.163(8) 0.053(3) -0.006(4) -0.007(3) 0.076(5) C42 0.096(4) 0.113(4) 0.061(3) 0.007(3) 0.015(3) 0.056(3) C34 0.087(4) 0.156(8) 0.067(4) -0.022(4) -0.010(3) 0.049(4) C29 0.097(4) 0.127(5) 0.041(2) -0.001(2) 0.001(2) 0.059(4) C6 0.151(8) 0.149(7) 0.049(3) -0.017(4) 0.016(4) 0.068(6) C22 0.097(4) 0.116(4) 0.042(2) 0.007(2) -0.003(2) 0.046(3) O55 0.111(4) 0.305(15) 0.122(6) -0.056(8) -0.039(5) 0.127(8) N70 0.115(4) 0.145(5) 0.064(3) -0.020(3) -0.016(3) 0.085(4) C24 0.095(4) 0.121(5) 0.069(4) 0.019(4) -0.004(3) 0.034(4) N62 0.090(3) 0.113(4) 0.078(3) -0.010(3) -0.008(2) 0.056(3) C12 0.127(6) 0.175(9) 0.063(4) 0.026(4) 0.031(4) 0.100(7) C46 0.086(3) 0.167(7) 0.062(3) 0.027(4) 0.018(3) 0.075(4) N11 0.142(5) 0.144(5) 0.045(2) 0.006(3) 0.034(3) 0.082(5) C51 0.089(4) 0.178(8) 0.055(3) 0.004(4) 0.004(3) 0.078(5) C33 0.084(3) 0.152(6) 0.046(3) -0.007(3) 0.003(2) 0.062(4) C10 0.143(7) 0.139(6) 0.059(4) 0.019(4) 0.033(4) 0.088(6) C2 0.100(5) 0.194(10) 0.088(5) -0.035(6) -0.009(4) 0.088(6) C45 0.126(6) 0.181(10) 0.085(5) 0.036(6) 0.024(5) 0.110(8) C60 0.083(3) 0.113(4) 0.055(3) -0.010(3) -0.008(2) 0.049(3) C23 0.116(5) 0.119(5) 0.063(4) 0.019(3) -0.016(3) 0.033(4) C36 0.099(5) 0.125(6) 0.076(4) -0.023(4) 0.009(4) 0.021(4) O90 0.163(6) 0.175(7) 0.074(3) -0.023(4) -0.021(4) 0.116(6) C65 0.107(6) 0.216(13) 0.096(6) -0.009(7) -0.012(5) 0.100(8) C71 0.116(5) 0.166(8) 0.073(5) -0.013(5) -0.031(4) 0.079(6) C7 0.171(10) 0.136(7) 0.072(5) -0.013(5) 0.016(6) 0.072(7) N78 0.138(6) 0.231(11) 0.069(4) -0.028(5) -0.017(4) 0.121(7) O3 0.110(4) 0.196(9) 0.126(6) -0.031(6) 0.004(4) 0.072(5) O54 0.169(7) 0.339(17) 0.098(5) 0.030(8) 0.003(5) 0.184(11) O13 0.158(6) 0.240(10) 0.099(5) 0.030(5) 0.033(4) 0.151(7) C5 0.115(5) 0.184(10) 0.054(3) -0.026(5) 0.005(3) 0.075(6) C43 0.149(7) 0.123(5) 0.073(4) 0.011(4) 0.022(4) 0.084(5) C77 0.132(6) 0.211(12) 0.055(4) -0.023(5) -0.026(4) 0.121(8) C16 0.090(4) 0.200(11) 0.097(6) 0.029(6) 0.015(4) 0.076(6) C68 0.083(3) 0.146(6) 0.068(4) -0.017(4) -0.004(3) 0.062(4) C39 0.103(4) 0.109(4) 0.059(3) -0.009(3) 0.020(3) 0.042(3) C63 0.088(4) 0.131(5) 0.068(4) -0.017(3) -0.012(3) 0.054(4) C82 0.19(2) 0.21(2) 0.23(3) -0.05(2) 0.009(19) 0.131(19) C32 0.089(3) 0.153(6) 0.055(3) -0.007(3) -0.008(2) 0.071(4) N83 0.22(2) 0.200(16) 0.22(2) -0.025(15) -0.054(17) 0.125(16) C35 0.097(5) 0.157(9) 0.085(5) -0.029(5) -0.010(4) 0.031(5) C67 0.104(6) 0.186(12) 0.142(11) 0.035(10) 0.007(6) 0.070(7) C80 0.25(2) 0.28(2) 0.082(7) 0.018(9) 0.019(9) 0.203(19) C44 0.126(7) 0.175(10) 0.091(5) 0.029(6) 0.033(5) 0.101(8) C9 0.224(14) 0.179(11) 0.068(4) 0.025(6) 0.051(7) 0.151(12) C72 0.097(5) 0.241(16) 0.128(10) 0.019(10) -0.021(6) 0.086(8) O92 0.182(10) 0.224(13) 0.157(11) 0.008(10) -0.016(9) 0.108(10) C66 0.155(10) 0.28(2) 0.131(11) -0.027(12) -0.015(8) 0.152(14) C17 0.099(6) 0.207(14) 0.117(8) 0.044(8) 0.009(5) 0.076(8) N58 0.071(2) 0.098(3) 0.062(3) 0.001(2) -0.0030(18) 0.036(2) O53 0.092(3) 0.217(8) 0.110(5) -0.004(5) 0.000(3) 0.089(5) O94 0.24(2) 0.25(2) 0.32(4) -0.02(2) -0.05(2) 0.143(18) O28 0.142(6) 0.155(7) 0.121(7) 0.048(6) -0.030(5) 0.000(5) N14 0.100(3) 0.137(5) 0.060(3) 0.015(3) 0.010(2) 0.068(4) C18 0.079(4) 0.178(10) 0.100(6) 0.034(6) 0.000(4) 0.039(5) C73 0.142(10) 0.27(2) 0.108(10) 0.039(12) -0.023(8) 0.080(12) C64 0.097(4) 0.153(7) 0.063(3) -0.005(4) -0.008(3) 0.075(4) C8 0.195(14) 0.133(8) 0.086(7) -0.014(6) 0.024(8) 0.074(9) Ca89 0.212(4) 0.197(3) 0.152(3) 0.004(2) 0.006(3) 0.133(3) C74 0.140(10) 0.31(3) 0.195(19) -0.11(2) -0.065(12) 0.143(15) C79 0.156(10) 0.215(14) 0.113(9) -0.006(9) 0.014(7) 0.127(11) O88 0.218(19) 0.35(4) 0.22(2) -0.02(2) -0.061(17) 0.12(2) O91 0.173(10) 0.218(13) 0.234(19) -0.044(13) -0.008(11) 0.110(10) O93 0.23(2) 0.28(3) 0.33(4) -0.11(3) -0.05(2) 0.111(19) O27 0.160(8) 0.199(10) 0.098(6) 0.007(6) -0.047(6) 0.021(7) O26 0.209(12) 0.133(7) 0.141(10) -0.024(6) -0.008(8) 0.036(8) N76 0.32(3) 0.64(6) 0.176(16) -0.21(3) -0.144(19) 0.39(4) C75 0.163(15) 0.39(5) 0.31(4) -0.23(4) -0.11(2) 0.15(2) O69 0.106(3) 0.143(5) 0.099(4) -0.018(4) -0.014(3) 0.055(4) C84 0.25(3) 0.158(16) 0.34(6) -0.04(2) -0.12(4) 0.043(18) O95 0.30(3) 0.33(4) 0.44(7) -0.02(4) 0.16(4) 0.15(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0050 0.0020 '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' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' S S 0.1490 0.1570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C80 S81 C1 99.7(7) . . ? O55 S52 C51 106.2(5) . . ? O55 S52 O54 111.5(9) . . ? O55 S52 O53 112.4(7) . . ? O54 S52 C51 105.6(6) . . ? O54 S52 O53 114.2(7) . . ? O53 S52 C51 106.2(4) . . ? O28 S25 C24 107.7(7) . . ? O27 S25 C24 105.3(7) . . ? O27 S25 O28 112.3(8) . . ? O26 S25 C24 106.3(7) . . ? O26 S25 O28 110.6(9) . . ? O26 S25 O27 114.1(11) . . ? C22 N21 C20 120.6(8) . . ? C49 N48 C47 119.5(6) . . ? O57 C56 C49 123.6(6) . . ? O57 C56 N58 122.0(7) . . ? N58 C56 C49 114.4(6) . . ? N58 C59 C60 106.1(5) . . ? C33 N38 C37 118.8(7) . . ? N21 C20 C19 119.0(9) . . ? C15 C20 N21 119.5(9) . . ? C15 C20 C19 121.5(8) . . ? N48 C49 C56 118.9(5) . . ? N48 C49 C50 122.5(7) . . ? C50 C49 C56 118.7(7) . . ? N48 C47 C42 118.3(6) . . ? N48 C47 C46 122.3(8) . . ? C42 C47 C46 119.3(8) . . ? C39 N41 C42 130.0(7) . . ? N38 C37 C36 123.0(10) . . ? N38 C37 C39 115.4(7) . . ? C36 C37 C39 121.6(9) . . ? C20 C19 C18 115.9(13) . . ? C24 C19 C20 119.2(8) . . ? C24 C19 C18 124.6(12) . . ? C2 N4 C5 120.0(9) . . ? C20 C15 C16 123.7(12) . . ? C20 C15 N14 114.6(6) . . ? C16 C15 N14 121.7(11) . . ? C51 C50 C49 118.1(8) . . ? C29 N31 C32 125.3(7) . . ? C2 C1 S81 108.4(6) . . ? N41 C42 C47 114.6(6) . . ? C43 C42 C47 122.6(8) . . ? C43 C42 N41 122.8(8) . . ? C35 C34 C33 117.4(10) . . ? O30 C29 N31 122.7(7) . . ? O30 C29 C22 125.1(8) . . ? N31 C29 C22 112.1(7) . . ? N11 C6 C7 121.6(12) . . ? N11 C6 C5 117.6(11) . . ? C5 C6 C7 120.6(12) . . ? N21 C22 C29 119.6(7) . . ? N21 C22 C23 122.6(8) . . ? C23 C22 C29 117.7(8) . . ? C68 N70 C71 121.5(9) . . ? C19 C24 S25 121.2(7) . . ? C23 C24 S25 118.5(10) . . ? C23 C24 C19 120.1(9) . . ? C60 N62 C63 121.7(7) . . ? O13 C12 C10 124.5(12) . . ? O13 C12 N14 120.8(12) . . ? N14 C12 C10 114.7(8) . . ? C47 C46 C51 116.3(8) . . ? C47 C46 C45 119.2(10) . . ? C51 C46 C45 124.5(8) . . ? C6 N11 C10 119.1(10) . . ? C50 C51 S52 117.2(8) . . ? C50 C51 C46 120.9(6) . . ? C46 C51 S52 121.8(7) . . ? N38 C33 C34 122.5(9) . . ? N38 C33 C32 116.4(6) . . ? C34 C33 C32 121.1(8) . . ? C12 C10 C9 122.1(11) . . ? N11 C10 C12 117.4(9) . . ? N11 C10 C9 120.5(12) . . ? N4 C2 C1 116.4(8) . . ? O3 C2 N4 124.3(14) . . ? O3 C2 C1 119.3(12) . . ? C44 C45 C46 119.0(9) . . ? O61 C60 C59 121.8(6) . . ? O61 C60 N62 124.6(6) . . ? N62 C60 C59 113.5(7) . . ? C24 C23 C22 118.3(11) . . ? C35 C36 C37 115.1(11) . . ? C77 O90 Ca89 177.1(8) . . ? C67 C65 C66 114.3(15) . . ? C67 C65 C64 112.6(10) . . ? C66 C65 C64 107.0(13) . . ? N70 C71 C77 109.1(8) . . ? N70 C71 C72 110.3(9) . . ? C72 C71 C77 108.9(11) . . ? C8 C7 C6 117.3(14) . . ? C77 N78 C79 117.5(14) . . ? N4 C5 C6 111.7(9) . . ? C42 C43 C44 114.7(11) . . ? O90 C77 C71 120.0(9) . . ? O90 C77 N78 127.1(14) . . ? N78 C77 C71 112.9(13) . . ? C15 C16 C17 114.6(14) . . ? N70 C68 C63 114.8(8) . . ? O69 C68 N70 124.8(8) . . ? O69 C68 C63 120.3(9) . . ? N41 C39 C37 114.5(8) . . ? O40 C39 N41 123.2(9) . . ? O40 C39 C37 122.3(8) . . ? N62 C63 C68 109.3(6) . . ? N62 C63 C64 108.6(7) . . ? C64 C63 C68 113.7(7) . . ? N83 C82 C79 118(3) . . ? N83 C82 O88 124(4) . . ? O88 C82 C79 118(3) . . ? N31 C32 C33 111.3(6) . . ? C82 N83 C84 117(3) . . ? C34 C35 C36 123.2(9) . . ? C79 C80 S81 110.0(11) . . ? C45 C44 C43 125.0(10) . . ? C8 C9 C10 118.0(13) . . ? C71 C72 C73 104.4(14) . . ? C18 C17 C16 123.8(10) . . ? C56 N58 C59 122.2(6) . . ? C12 N14 C15 129.3(7) . . ? C17 C18 C19 120.3(13) . . ? C74 C73 C72 112.6(18) . . ? C63 C64 C65 113.2(9) . . ? C7 C8 C9 123.2(14) . . ? O90 Ca89 O92 77.8(6) . . ? O90 Ca89 O93 150.9(11) . . ? O90 Ca89 O95 93.5(11) . . ? O94 Ca89 O90 81.4(8) . . ? O94 Ca89 O92 100.6(11) . . ? O94 Ca89 O91 158.7(9) . . ? O94 Ca89 O93 114.6(12) . . ? O94 Ca89 O95 80.9(14) . . ? O91 Ca89 O90 77.4(5) . . ? O91 Ca89 O92 76.7(7) . . ? O91 Ca89 O93 85.5(10) . . ? O91 Ca89 O95 98.5(12) . . ? O93 Ca89 O92 75.5(11) . . ? O93 Ca89 O95 112.3(15) . . ? O95 Ca89 O92 170.7(12) . . ? C73 C74 C75 112.7(18) . . ? C82 C79 N78 114.2(15) . . ? C82 C79 C80 112.3(16) . . ? C80 C79 N78 106.5(16) . . ? N76 C75 C74 132(4) . . ? C85 C84 N83 114(3) . . ? O87 C85 C84 104(2) . . ? O87 C85 O86 153(4) . . ? O86 C85 C84 103(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S81 C1 1.837(10) . ? S81 C80 1.813(15) . ? S52 O55 1.360(16) . ? S52 C51 1.799(7) . ? S52 O54 1.431(13) . ? S52 O53 1.461(9) . ? S25 C24 1.771(10) . ? S25 O28 1.463(13) . ? S25 O27 1.437(11) . ? S25 O26 1.43(2) . ? O57 C56 1.236(10) . ? N21 C20 1.395(10) . ? N21 C22 1.290(11) . ? N48 C49 1.331(10) . ? N48 C47 1.361(10) . ? C56 C49 1.461(11) . ? C56 N58 1.368(8) . ? C59 C60 1.517(9) . ? C59 N58 1.461(9) . ? N38 C37 1.341(12) . ? N38 C33 1.317(11) . ? C20 C19 1.435(16) . ? C20 C15 1.355(15) . ? C49 C50 1.422(9) . ? C47 C42 1.409(12) . ? C47 C46 1.418(10) . ? O61 C60 1.211(10) . ? N41 C42 1.398(10) . ? N41 C39 1.351(11) . ? C37 C36 1.419(12) . ? C37 C39 1.479(14) . ? O30 C29 1.235(10) . ? C19 C24 1.411(18) . ? C19 C18 1.444(14) . ? N4 C2 1.359(15) . ? N4 C5 1.424(17) . ? O40 C39 1.284(12) . ? C15 C16 1.379(12) . ? C15 N14 1.476(15) . ? C50 C51 1.373(14) . ? N31 C29 1.311(11) . ? N31 C32 1.446(9) . ? C1 C2 1.489(19) . ? C42 C43 1.391(12) . ? C34 C33 1.398(11) . ? C34 C35 1.36(2) . ? C29 C22 1.494(10) . ? C6 N11 1.330(15) . ? C6 C7 1.494(19) . ? C6 C5 1.493(18) . ? C22 C23 1.460(13) . ? N70 C71 1.446(10) . ? N70 C68 1.345(13) . ? C24 C23 1.352(15) . ? N62 C60 1.332(10) . ? N62 C63 1.502(10) . ? C12 C10 1.391(18) . ? C12 O13 1.256(12) . ? C12 N14 1.380(15) . ? C46 C51 1.428(16) . ? C46 C45 1.436(16) . ? N11 C10 1.384(13) . ? C33 C32 1.498(13) . ? C10 C9 1.432(17) . ? C2 O3 1.212(14) . ? C45 C44 1.31(2) . ? C36 C35 1.37(2) . ? O90 C77 1.135(17) . ? O90 Ca89 2.380(12) . ? C65 C67 1.36(2) . ? C65 C66 1.52(2) . ? C65 C64 1.547(12) . ? C71 C77 1.572(19) . ? C71 C72 1.541(16) . ? C7 C8 1.31(3) . ? N78 C77 1.318(13) . ? N78 C79 1.56(2) . ? C43 C44 1.468(17) . ? C16 C17 1.46(3) . ? C68 C63 1.562(10) . ? C68 O69 1.174(13) . ? C63 C64 1.539(12) . ? C82 N83 1.15(4) . ? C82 C79 1.52(4) . ? C82 O88 1.31(5) . ? N83 C84 1.52(2) . ? C80 C79 1.54(2) . ? C9 C8 1.39(3) . ? C72 C73 1.55(2) . ? O92 Ca89 2.397(15) . ? C17 C18 1.33(3) . ? O94 Ca89 2.359(18) . ? C73 C74 1.483(19) . ? Ca89 O91 2.378(15) . ? Ca89 O93 2.39(2) . ? Ca89 O95 2.39(2) . ? C74 C75 1.53(3) . ? O87 C85 1.27(3) . ? N76 C75 1.35(5) . ? C84 C85 1.51(3) . ? O86 C85 1.27(3) . ?