#------------------------------------------------------------------------------ #$Date: 2019-11-11 16:46:04 +0200 (Mon, 11 Nov 2019) $ #$Revision: 226609 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/51/4035123.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_4035123 loop_ _publ_author_name 'Ueno, Hiroshi' 'Uchiyama, Kouya' 'Ma, Yue' 'Watanabe, Keita' 'Yoza, Kenji' 'Matsuo, Yutaka' 'Moriyama, Hiroshi' _publ_section_title ; Octaalkoxyfullerenes: Widely LUMO-Tunable C2 v-Symmetric Fullerene Derivatives. ; _journal_issue 17 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 10655 _journal_page_last 10659 _journal_paper_doi 10.1021/acs.joc.8b01485 _journal_volume 83 _journal_year 2018 _chemical_formula_sum 'C76 H40 O9' _chemical_formula_weight 1097.08 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 101.966(5) _cell_angle_beta 106.648(4) _cell_angle_gamma 108.546(4) _cell_formula_units_Z 2 _cell_length_a 13.2455(10) _cell_length_b 13.4892(9) _cell_length_c 16.3343(13) _cell_measurement_reflns_used 1328 _cell_measurement_temperature 93 _cell_measurement_theta_max 64.17 _cell_measurement_theta_min 3.66 _cell_volume 2503.7(4) _computing_cell_refinement 'APEX2 (Bruker AXS, 2006)' _computing_data_collection 'APEX2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Bruker AXS, 2004)' _computing_molecular_graphics 'XSHEL (Bruker AXS,2002)' _computing_publication_material 'XCIF (Bruker AXS, 2001)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 93 _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.884 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0777 _diffrn_reflns_av_unetI/netI 0.0767 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.884 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 24934 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.884 _diffrn_reflns_theta_full 66.593 _diffrn_reflns_theta_max 66.593 _diffrn_reflns_theta_min 2.990 _exptl_absorpt_coefficient_mu 0.766 _exptl_absorpt_correction_T_max 0.970 _exptl_absorpt_correction_T_min 0.835 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS Sheldrick 1996 ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.455 _exptl_crystal_description block _exptl_crystal_F_000 1136 _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.484 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 788 _refine_ls_number_reflns 8488 _refine_ls_number_restraints 691 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.1352 _refine_ls_R_factor_gt 0.0940 _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^)+(0.1734P)^2^+14.0688P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3256 _refine_ls_wR_factor_ref 0.3533 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5490 _reflns_number_total 8488 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo8b01485_si_003.cif _cod_data_source_block p-1 _cod_original_cell_volume 2503.7(3) _cod_database_code 4035123 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.948 _shelx_estimated_absorpt_t_max 0.970 _shelx_res_file ; p-1.res created by SHELXL-2014/7 TITL p-1 in P-1 CELL 1.54178 13.2455 13.4892 16.3343 101.966 106.648 108.546 ZERR 2.00 0.0010 0.0009 0.0013 0.005 0.004 0.004 LATT 1 SFAC C H O UNIT 152 80 18 L.S. 24 SHEL 20 0.84 ACTA BOND $h FMAP 2 PLAN 2 twin -0.021 0.957 -0.064 0.979 -0.043 -0.064 -0.979 -0.957 -0.936 size 0.04 0.05 0.07 simu 0.01 sump 1 0.001 1 2 1 3 1 4 TEMP -180 WGHT 0.173400 14.068802 BASF 0.01314 FVAR 0.14553 0.40175 0.42974 0.16855 C009 1 0.196771 0.278824 0.308085 11.00000 0.02364 0.03175 = 0.03307 0.01242 0.00779 0.01496 C010 1 0.369227 0.408254 0.301845 11.00000 0.03214 0.02793 = 0.03284 0.01093 0.01078 0.01587 C011 1 0.464080 0.291700 0.096390 11.00000 0.03496 0.03204 = 0.03105 0.01622 0.01433 0.01181 C012 1 0.307557 -0.131505 0.184450 11.00000 0.02819 0.02152 = 0.03299 0.01239 0.01073 0.01118 C013 1 0.094524 0.059073 0.253308 11.00000 0.02342 0.02963 = 0.02719 0.00944 0.00691 0.01266 C014 1 0.188992 0.266733 0.211009 11.00000 0.02641 0.03200 = 0.02955 0.01241 0.00872 0.01765 C015 1 0.473468 -0.019306 0.362561 11.00000 0.02961 0.02908 = 0.03016 0.01549 0.00563 0.01795 C016 1 0.608019 0.045919 0.292268 11.00000 0.02589 0.03630 = 0.03306 0.01068 0.00687 0.01660 C017 1 0.626906 0.403613 0.277476 11.00000 0.02467 0.02683 = 0.03897 0.01243 0.00985 0.00566 C018 1 0.350668 -0.056314 0.347167 11.00000 0.02928 0.03024 = 0.02749 0.01283 0.00658 0.01279 C019 1 0.515597 0.383028 0.450087 11.00000 0.02964 0.02486 = 0.02650 0.00309 0.00627 0.00877 C022 1 0.404365 -0.033360 0.071629 11.00000 0.03105 0.03207 = 0.02492 0.00535 0.01106 0.01493 C00A 1 0.163911 -0.094790 0.227738 11.00000 0.01951 0.02687 = 0.03103 0.01324 0.00435 0.00603 C01A 1 0.180195 0.169287 0.324295 11.00000 0.02652 0.03120 = 0.03077 0.01150 0.01136 0.01379 C1A 1 0.388049 -0.294055 0.095405 11.00000 0.04323 0.03321 = 0.04037 0.01078 0.00987 0.02415 AFIX 23 H1AA 2 0.408562 -0.257404 0.052383 11.00000 -1.20000 H1AB 2 0.303907 -0.319516 0.079240 11.00000 -1.20000 AFIX 0 C2A 1 0.421420 -0.390657 0.090233 11.00000 0.05434 0.04098 = 0.06174 0.00711 0.00850 0.03198 AFIX 33 H2AA 2 0.380987 -0.443694 0.028619 11.00000 -1.50000 H2AB 2 0.504710 -0.364794 0.105963 11.00000 -1.50000 H2AC 2 0.400401 -0.426701 0.132732 11.00000 -1.50000 AFIX 0 C00B 1 0.475658 -0.046926 0.143393 11.00000 0.02775 0.03061 = 0.03125 0.00996 0.01200 0.01778 C01B 1 0.126072 -0.115982 0.125499 11.00000 0.02310 0.02698 = 0.02990 0.00792 0.00640 0.00900 C1B 1 0.117586 -0.225001 -0.102439 11.00000 0.02969 0.03796 = 0.02956 0.00874 0.00546 0.01431 AFIX 23 H1BA 2 0.110612 -0.179337 -0.142307 11.00000 -1.20000 H1BB 2 0.066529 -0.222041 -0.068874 11.00000 -1.20000 AFIX 0 C2B 1 0.085036 -0.342600 -0.157415 11.00000 0.03423 0.03939 = 0.03688 0.00912 0.01039 0.01267 AFIX 33 H2BA 2 0.005263 -0.373425 -0.200757 11.00000 -1.50000 H2BB 2 0.136253 -0.344258 -0.190202 11.00000 -1.50000 H2BC 2 0.092377 -0.386761 -0.117114 11.00000 -1.50000 AFIX 0 C00C 1 0.266104 0.230118 0.067466 11.00000 0.03169 0.03517 = 0.02631 0.01686 0.00729 0.01859 C01C 1 0.547270 0.153318 0.103017 11.00000 0.03090 0.03986 = 0.02921 0.01158 0.01484 0.01690 C1C 1 0.282477 -0.293581 0.301660 11.00000 0.03369 0.03225 = 0.03603 0.01370 0.00893 0.01498 AFIX 23 H1CA 2 0.329409 -0.247572 0.365761 11.00000 -1.20000 H1CB 2 0.334844 -0.296933 0.269410 11.00000 -1.20000 AFIX 0 C2C 1 0.209433 -0.406970 0.295083 11.00000 0.04472 0.03496 = 0.04437 0.01426 0.01034 0.01386 AFIX 33 H2CA 2 0.258709 -0.441776 0.322392 11.00000 -1.50000 H2CB 2 0.158057 -0.402314 0.327204 11.00000 -1.50000 H2CC 2 0.163466 -0.451432 0.231325 11.00000 -1.50000 AFIX 0 C00D 1 0.222016 0.034008 0.384794 11.00000 0.03040 0.03011 = 0.02766 0.01310 0.01205 0.01282 C01D 1 0.649020 0.407701 0.369919 11.00000 0.02654 0.02617 = 0.03367 0.00509 0.00642 0.00495 C1D 1 0.020462 -0.315719 0.067995 11.00000 0.03415 0.03180 = 0.04821 0.01405 -0.00073 0.01252 AFIX 23 H1DA 2 0.028270 -0.322572 0.128460 11.00000 -1.20000 H1DB 2 0.084620 -0.326578 0.053478 11.00000 -1.20000 AFIX 0 C2D 1 -0.092823 -0.400462 -0.001889 11.00000 0.03814 0.03788 = 0.05988 0.01565 0.00175 0.01729 AFIX 33 H2DA 2 -0.097430 -0.474771 -0.003194 11.00000 -1.50000 H2DB 2 -0.155605 -0.389010 0.013260 11.00000 -1.50000 H2DC 2 -0.099485 -0.393000 -0.061415 11.00000 -1.50000 AFIX 0 C00E 1 0.135798 0.165233 0.143531 11.00000 0.02243 0.03183 = 0.02760 0.01185 0.00481 0.01572 C01E 1 0.643206 0.324366 0.218723 11.00000 0.02334 0.03320 = 0.03925 0.01573 0.01325 0.00722 C1E 1 0.121189 -0.111238 0.432800 11.00000 0.03669 0.04197 = 0.03983 0.01724 0.01461 0.01424 AFIX 23 H1EA 2 0.185764 -0.135182 0.444508 11.00000 -1.20000 H1EB 2 0.064447 -0.155785 0.370605 11.00000 -1.20000 AFIX 0 C2E 1 0.066384 -0.126869 0.499365 11.00000 0.05661 0.04879 = 0.05186 0.02657 0.02723 0.01794 AFIX 33 H2EA 2 0.037082 -0.205252 0.494387 11.00000 -1.50000 H2EB 2 0.123358 -0.082578 0.560628 11.00000 -1.50000 H2EC 2 0.002532 -0.103098 0.487024 11.00000 -1.50000 AFIX 0 C00F 1 0.324830 0.335717 0.138787 11.00000 0.03218 0.03312 = 0.03276 0.01637 0.01030 0.01663 C01F 1 0.554869 0.305353 0.482834 11.00000 0.02804 0.03093 = 0.02162 0.00439 0.00212 0.00910 C1F 1 -0.104422 -0.065581 0.202950 11.00000 0.02788 0.03546 = 0.03052 0.00964 0.00847 0.01338 AFIX 23 H1FA 2 -0.089103 -0.124651 0.224626 11.00000 -1.20000 H1FB 2 -0.109126 -0.080258 0.139726 11.00000 -1.20000 AFIX 0 C2F 1 -0.213981 -0.062145 0.208483 11.00000 0.02575 0.04129 = 0.03980 0.01554 0.00994 0.01420 AFIX 33 H2FA 2 -0.277994 -0.133481 0.170744 11.00000 -1.50000 H2FB 2 -0.207943 -0.047436 0.271407 11.00000 -1.50000 H2FC 2 -0.227866 -0.003264 0.186929 11.00000 -1.50000 AFIX 0 C00G 1 0.666979 0.147912 0.361730 11.00000 0.02392 0.03959 = 0.03083 0.01073 0.00410 0.01562 C01G 1 0.287137 0.351092 0.209789 11.00000 0.02931 0.02943 = 0.03202 0.01254 0.00790 0.01473 C1G 1 0.340167 0.232929 0.611422 11.00000 0.06786 0.03661 = 0.03093 0.01266 0.01839 0.01640 AFIX 23 H1GA 2 0.420390 0.243350 0.643700 11.00000 -1.20000 H1GB 2 0.293511 0.153009 0.578189 11.00000 -1.20000 AFIX 0 C2G 1 0.293174 0.274036 0.676600 11.00000 0.06866 0.04336 = 0.03682 0.01527 0.02926 0.01257 AFIX 33 H2GA 2 0.294527 0.233219 0.719758 11.00000 -1.50000 H2GB 2 0.340113 0.353078 0.709270 11.00000 -1.50000 H2GC 2 0.213712 0.263078 0.644006 11.00000 -1.50000 AFIX 0 C00H 1 0.532105 0.084068 0.434632 11.00000 0.02810 0.03757 = 0.02502 0.01020 0.00412 0.01622 C01H 1 0.584659 0.041834 0.199447 11.00000 0.02795 0.03774 = 0.03469 0.01003 0.01093 0.02111 C1H 1 0.118581 0.343342 0.413041 11.00000 0.04042 0.05132 = 0.03275 0.01277 0.01307 0.02971 AFIX 23 H1HA 2 0.197017 0.395377 0.456178 11.00000 -1.20000 H1HB 2 0.098850 0.273935 0.427984 11.00000 -1.20000 AFIX 0 C2H 1 0.034282 0.392854 0.420662 11.00000 0.05018 0.04524 = 0.04711 0.01795 0.02506 0.02748 AFIX 33 H2HA 2 0.036075 0.408535 0.482512 11.00000 -1.50000 H2HB 2 0.054658 0.461818 0.406297 11.00000 -1.50000 H2HC 2 -0.043236 0.340715 0.378182 11.00000 -1.50000 AFIX 0 C00I 1 0.430964 -0.117398 0.198507 11.00000 0.02722 0.02694 = 0.02989 0.01360 0.00743 0.01623 C01I 1 0.150405 -0.019079 0.283984 11.00000 0.02308 0.03141 = 0.02739 0.01286 0.00991 0.00821 C00J 1 0.334629 0.018934 0.404952 11.00000 0.03107 0.03240 = 0.02328 0.01457 0.00732 0.01444 C01J 1 0.622524 0.139244 0.179236 11.00000 0.02808 0.03884 = 0.03127 0.01176 0.01319 0.01730 C00K 1 0.112535 -0.015480 0.105732 11.00000 0.02118 0.03019 = 0.02469 0.00969 0.00428 0.00822 C01K 1 0.241270 0.006285 0.019353 11.00000 0.02894 0.03216 = 0.01997 0.00989 0.00534 0.01239 C00L 1 0.487461 0.447700 0.318964 11.00000 0.02987 0.02475 = 0.03214 0.00759 0.00589 0.01006 C01L 1 0.272590 -0.091200 0.036523 11.00000 0.02923 0.03446 = 0.02560 0.00750 0.00779 0.01654 C00M 1 0.323459 0.360417 0.361146 11.00000 0.03091 0.02553 = 0.02693 0.00515 0.00880 0.01300 C01M 1 0.338517 0.091798 0.019039 11.00000 0.03103 0.03549 = 0.02211 0.01037 0.00803 0.01581 C00N 1 0.238139 -0.119306 0.112441 11.00000 0.02539 0.02618 = 0.02918 0.00607 0.00520 0.01268 C01N 1 0.173937 0.146998 0.069996 11.00000 0.03034 0.03372 = 0.02476 0.01118 0.00446 0.01622 C00O 1 0.459080 0.219893 0.486072 11.00000 0.03040 0.03211 = 0.02384 0.00988 0.00557 0.01233 C01O 1 0.446557 0.111841 0.460390 11.00000 0.02694 0.03451 = 0.02192 0.01012 0.00531 0.01489 C00P 1 0.525428 0.427068 0.245295 11.00000 0.03256 0.02322 = 0.03326 0.01253 0.01223 0.00858 C01P 1 0.351644 0.201928 0.040696 11.00000 0.03430 0.03481 = 0.02307 0.01448 0.01025 0.01619 C00Q 1 0.511405 -0.039397 0.294388 11.00000 0.03028 0.03021 = 0.03308 0.01356 0.00499 0.01764 C01Q 1 0.096635 0.060763 0.162084 11.00000 0.02255 0.03155 = 0.02641 0.00808 0.00574 0.01110 C00R 1 0.558821 0.267218 0.126159 11.00000 0.03317 0.03486 = 0.03471 0.01655 0.01761 0.01278 C01R 1 0.438939 0.067795 0.051194 11.00000 0.03101 0.03690 = 0.02263 0.00754 0.01159 0.01588 C00S 1 0.447480 0.373521 0.157495 11.00000 0.03241 0.02946 = 0.03625 0.01631 0.01497 0.01352 C01S 1 0.681607 0.245453 0.251548 11.00000 0.02447 0.03433 = 0.03812 0.01082 0.01271 0.01156 C00T 1 0.639931 0.281390 0.459726 11.00000 0.02069 0.03137 = 0.02875 0.00735 0.00182 0.00634 C00U 1 0.257711 -0.138004 0.258844 11.00000 0.02351 0.02671 = 0.02879 0.00850 0.00642 0.01049 C01U 1 0.394776 0.347432 0.433249 11.00000 0.02665 0.02531 = 0.02791 0.00392 0.00852 0.00931 C00V 1 0.687746 0.332033 0.401143 11.00000 0.01933 0.02956 = 0.03351 0.00820 0.00387 0.00522 C00W 1 0.627808 0.167381 0.434664 11.00000 0.02459 0.03379 = 0.02946 0.00894 0.00016 0.01307 C01W 1 0.355692 0.253135 0.470489 11.00000 0.03034 0.03061 = 0.02791 0.00927 0.00553 0.01372 C00X 1 0.562311 0.434049 0.395786 11.00000 0.02575 0.02450 = 0.02884 0.00375 0.00605 0.00570 C00Y 1 0.162958 0.033478 0.046644 11.00000 0.02348 0.03033 = 0.02394 0.01011 0.00415 0.01030 C01Y 1 0.704121 0.249694 0.340854 11.00000 0.02138 0.03410 = 0.03569 0.01004 0.00575 0.00950 C00Z 1 0.249702 0.156668 0.395771 11.00000 0.03004 0.02983 = 0.02802 0.01223 0.01212 0.01658 O1A 3 0.447476 -0.218672 0.184937 11.00000 0.03092 0.02832 = 0.03755 0.01255 0.00969 0.01799 O1B 3 0.234963 -0.184743 -0.040475 11.00000 0.02747 0.03865 = 0.02983 0.00764 0.00704 0.01715 O1C 3 0.204759 -0.247449 0.260389 11.00000 0.03053 0.02959 = 0.03025 0.01205 0.00769 0.01236 O1D 3 0.023287 -0.209360 0.067476 11.00000 0.02820 0.02655 = 0.02944 0.00824 0.00463 0.01149 O1E 3 0.162874 0.004834 0.442526 11.00000 0.03372 0.03503 = 0.02898 0.01132 0.01022 0.01374 O1F 3 -0.014989 0.040889 0.259478 11.00000 0.02417 0.03438 = 0.03287 0.01146 0.01035 0.01260 O1G 3 0.336801 0.294641 0.549316 11.00000 0.04052 0.03313 = 0.02697 0.01047 0.01127 0.01570 O1H 3 0.115345 0.320905 0.323147 11.00000 0.02984 0.03458 = 0.03352 0.01090 0.01083 0.01966 part 1 O1W 3 0.920973 0.594550 0.330587 21.00000 0.02049 0.02512 = 0.03681 0.00902 0.00848 0.00645 part 2 O2W 3 0.227786 0.413476 0.843175 31.00000 0.05255 0.11486 = 0.01754 0.02211 0.01651 0.03198 part 3 O3W 3 0.908891 0.619627 0.234717 41.00000 0.03020 0.03105 = 0.04996 0.00912 -0.00176 0.00571 part 0 HKLF 4 REM p-1 in P-1 REM R1 = 0.0940 for 5490 Fo > 4sig(Fo) and 0.1352 for all 8488 data REM 788 parameters refined using 691 restraints END WGHT 0.1723 10.6920 REM Highest difference peak 0.484, deepest hole -0.453, 1-sigma level 0.122 Q1 1 0.3973 0.4690 0.4848 11.00000 0.05 0.48 Q2 1 0.3460 0.3993 0.4208 11.00000 0.05 0.47 ; _shelx_res_checksum 24762 _shelx_hkl_file ; -1 0 0 717.12 25.58 1 0 0 594.14 26.34 1 0 0 643.08 25.57 -2 0 0 8.26 0.61 2 0 0 8.49 0.53 -3 0 0 6.37 0.69 3 0 0 6.16 0.56 -4 0 0 56.29 2.53 4 0 0 58.95 2.49 -5 0 0 15.55 1.07 5 0 0 15.20 0.89 -6 0 0 9.72 0.97 -6 0 0 10.01 0.98 -7 0 0 2.86 0.84 -7 0 0 2.27 0.82 -8 0 0 1.09 0.84 -9 0 0 45.92 2.62 -10 0 0 2.34 0.69 -10 0 0 2.57 0.73 -10 0 0 3.00 1.05 -11 0 0 9.95 0.90 -11 0 0 10.63 0.96 -12 0 0 0.59 0.59 -12 0 0 0.60 0.65 -13 0 0 0.05 0.55 -13 0 0 0.40 0.54 -14 1 0 12.30 0.78 -14 1 0 12.74 0.75 -13 1 0 4.52 0.66 -13 1 0 3.95 0.61 -12 1 0 11.34 0.97 -12 1 0 9.38 0.86 11 -1 0 0.80 1.04 -11 1 0 1.51 0.71 -11 1 0 2.78 0.66 -10 1 0 8.43 0.84 -10 1 0 6.86 0.78 -9 1 0 0.32 0.84 -8 1 0 0.02 0.80 -7 1 0 8.35 0.93 6 -1 0 3.77 0.62 -6 1 0 3.31 0.75 5 -1 0 30.95 1.48 -5 1 0 29.54 1.56 3 -1 0 277.68 11.20 -3 1 0 270.93 10.89 2 -1 0 18.74 0.94 2 -1 0 20.85 0.98 -2 1 0 20.67 0.97 1 -1 0 1.59 0.29 1 -1 0 0.36 0.15 -1 1 0 1.60 0.21 0 -1 0 608.31 24.62 -1 -1 0 46.02 1.88 -2 -1 0 176.80 7.04 -3 -1 0 16.86 1.00 3 1 0 17.98 0.89 -4 -1 0 5.40 0.72 4 1 0 4.02 0.50 -5 -1 0 58.78 2.93 -5 -1 0 61.38 2.71 -6 -1 0 0.77 0.78 -6 -1 0 1.50 0.77 -7 -1 0 7.97 0.97 -7 -1 0 7.82 1.04 -8 -1 0 14.52 1.35 -9 -1 0 6.68 1.15 -9 -1 0 6.31 0.79 -9 -1 0 7.26 0.81 -10 -1 0 0.28 0.72 -10 -1 0 -0.68 0.96 -10 -1 0 -0.02 0.69 -11 -1 0 0.70 0.66 -11 -1 0 1.67 0.99 -11 -1 0 0.18 0.69 -12 -1 0 1.91 0.64 -12 -1 0 2.14 0.67 -13 -1 0 0.37 0.50 -13 -1 0 0.23 0.46 -14 2 0 0.71 0.44 -14 2 0 -0.06 0.47 -13 2 0 -0.49 0.59 -13 2 0 -0.07 0.54 -12 2 0 26.87 1.46 -12 2 0 27.09 1.42 11 -2 0 15.01 1.52 -11 2 0 15.38 1.03 -11 2 0 15.97 1.06 -10 2 0 -0.37 0.60 -10 2 0 0.61 0.61 5 -2 0 32.08 1.57 -5 2 0 31.36 1.57 4 -2 0 61.88 2.76 -4 2 0 64.29 2.71 3 -2 0 577.99 22.59 3 -2 0 568.44 23.27 -3 2 0 571.23 22.56 2 -2 0 156.56 6.74 -2 2 0 170.79 6.50 1 -2 0 23.49 1.08 1 -2 0 22.30 0.94 0 -2 0 55.22 2.34 -1 -2 0 134.12 5.32 -2 -2 0 68.88 2.84 -3 -2 0 68.86 2.91 -4 -2 0 11.05 0.88 -5 -2 0 5.32 0.92 -5 -2 0 4.73 0.76 -6 -2 0 12.17 1.18 -6 -2 0 11.49 1.07 -7 -2 0 4.80 0.91 -7 -2 0 4.76 0.98 -8 -2 0 15.25 1.46 -9 -2 0 1.74 1.07 -9 -2 0 0.17 0.75 -9 -2 0 -0.73 0.72 -9 -2 0 -0.31 0.72 -10 -2 0 3.23 0.74 -10 -2 0 3.92 0.81 -10 -2 0 3.48 0.79 -10 -2 0 3.05 1.09 -11 -2 0 0.45 0.71 -11 -2 0 0.45 0.97 -11 -2 0 -0.15 0.63 -11 -2 0 0.76 0.67 -12 -2 0 2.03 0.62 -12 -2 0 1.79 0.58 -13 -2 0 1.99 0.40 -13 -2 0 2.37 0.44 -14 3 0 13.79 0.88 -13 3 0 0.30 0.53 -13 3 0 0.22 0.59 12 -3 0 2.06 0.69 -12 3 0 2.41 0.65 -12 3 0 1.96 0.63 -12 3 0 2.61 0.75 11 -3 0 -0.35 0.69 -11 3 0 -0.02 0.59 -11 3 0 0.22 0.63 -11 3 0 1.20 0.71 10 -3 0 50.21 2.85 9 -3 0 7.87 1.08 8 -3 0 9.30 1.02 7 -3 0 37.17 1.88 6 -3 0 179.27 7.52 5 -3 0 14.44 0.99 5 -3 0 14.22 0.98 4 -3 0 0.71 0.67 -4 3 0 1.36 0.55 3 -3 0 10.93 0.84 -3 3 0 8.53 0.61 2 -3 0 168.63 6.67 2 -3 0 167.40 6.95 1 -3 0 19.66 1.05 0 -3 0 356.67 14.53 -1 -3 0 0.99 0.36 -2 -3 0 16.26 0.87 -3 -3 0 2.01 0.56 -4 -3 0 65.55 2.83 -4 -3 0 63.52 3.18 -5 -3 0 21.80 1.31 -5 -3 0 20.55 1.46 -6 -3 0 3.61 0.84 -6 -3 0 2.20 0.93 -7 -3 0 0.71 0.97 -8 -3 0 0.96 0.73 -8 -3 0 1.34 0.76 -8 -3 0 -0.78 1.00 -8 -3 0 0.29 0.69 -9 -3 0 13.38 1.09 -9 -3 0 12.46 1.06 -9 -3 0 13.05 1.48 -9 -3 0 12.16 1.02 -10 -3 0 1.64 0.74 -10 -3 0 1.28 1.05 -10 -3 0 0.63 0.76 -10 -3 0 0.69 0.70 -11 -3 0 0.05 0.58 -11 -3 0 0.93 0.65 -11 -3 0 0.86 0.60 -12 -3 0 0.41 0.49 -12 -3 0 0.04 0.49 15 -4 0 1.02 0.46 13 -4 0 1.60 0.60 -13 4 0 0.74 0.56 -13 4 0 0.83 0.56 12 -4 0 1.12 0.70 -12 4 0 1.56 0.69 -12 4 0 -0.62 0.60 11 -4 0 1.23 0.74 -11 4 0 2.14 0.72 -11 4 0 1.38 0.62 9 -4 0 7.92 1.01 8 -4 0 58.72 3.00 8 -4 0 56.76 2.81 8 -4 0 61.86 2.88 7 -4 0 0.69 0.70 7 -4 0 0.70 0.62 6 -4 0 31.68 1.68 6 -4 0 29.16 1.61 5 -4 0 26.09 1.45 5 -4 0 26.05 1.46 4 -4 0 8.26 0.82 3 -4 0 12.73 0.94 3 -4 0 12.86 0.74 2 -4 0 -0.32 0.62 2 -4 0 0.85 0.34 1 -4 0 5.97 0.76 0 -4 0 19.69 1.13 -1 -4 0 23.02 1.05 -2 -4 0 16.57 0.90 -3 -4 0 -0.48 0.55 -3 -4 0 0.92 0.74 -4 -4 0 9.37 1.13 -4 -4 0 10.05 0.86 -5 -4 0 3.95 0.97 -5 -4 0 3.47 0.78 -6 -4 0 15.29 1.40 -7 -4 0 1.95 1.04 -7 -4 0 0.32 0.67 -7 -4 0 0.34 0.76 -7 -4 0 0.04 0.69 -8 -4 0 10.52 1.39 -8 -4 0 8.98 0.98 -8 -4 0 9.64 0.94 -8 -4 0 8.40 0.94 -9 -4 0 1.03 0.79 -9 -4 0 2.91 1.14 -9 -4 0 1.28 0.76 -9 -4 0 1.38 0.82 -10 -4 0 2.86 1.01 -10 -4 0 1.15 0.69 -10 -4 0 2.15 0.73 -10 -4 0 2.02 0.67 -11 -4 0 -0.46 0.52 -11 -4 0 -0.04 0.53 -11 -4 0 0.43 0.56 15 -5 0 0.97 0.46 14 -5 0 2.59 0.57 14 -5 0 1.71 0.66 -14 5 0 2.18 0.53 13 -5 0 4.51 0.70 -13 5 0 5.41 0.72 12 -5 0 12.22 1.04 -12 5 0 13.80 1.03 11 -5 0 13.22 1.09 11 -5 0 13.68 1.09 -11 5 0 12.63 1.05 9 -5 0 0.26 0.88 8 -5 0 8.99 0.94 8 -5 0 8.13 1.11 7 -5 0 23.35 1.44 6 -5 0 22.94 1.39 5 -5 0 40.51 2.04 5 -5 0 38.72 2.00 4 -5 0 60.73 2.79 3 -5 0 46.27 1.99 3 -5 0 48.23 2.23 2 -5 0 42.38 2.02 2 -5 0 41.80 1.74 1 -5 0 1.51 0.72 0 -5 0 19.88 1.11 -1 -5 0 -0.11 0.35 -2 -5 0 0.11 0.45 -2 -5 0 -0.04 0.74 -3 -5 0 -0.80 0.83 -3 -5 0 -0.31 0.54 -4 -5 0 0.69 0.92 -4 -5 0 0.99 0.62 -5 -5 0 3.87 1.04 -6 -5 0 2.45 1.03 -7 -5 0 0.87 0.77 -7 -5 0 1.16 0.81 -7 -5 0 -1.40 0.68 -7 -5 0 0.86 1.11 -8 -5 0 22.52 1.35 -8 -5 0 21.95 1.39 -8 -5 0 18.69 1.80 -8 -5 0 24.41 1.42 -9 -5 0 0.02 0.68 -9 -5 0 0.22 0.72 -9 -5 0 1.22 0.70 -9 -5 0 0.16 1.00 -10 -5 0 1.20 0.66 -10 -5 0 0.67 0.60 -10 -5 0 1.12 0.62 -11 -5 0 0.28 0.47 -11 -5 0 0.22 0.41 -11 -5 0 -0.49 0.46 15 -6 0 0.58 0.44 14 -6 0 0.51 0.59 14 -6 0 0.17 0.52 -14 6 0 -0.17 0.50 13 -6 0 0.55 0.74 13 -6 0 1.60 0.65 -13 6 0 -0.62 0.61 12 -6 0 10.23 0.96 -12 6 0 9.77 0.94 11 -6 0 38.11 1.96 11 -6 0 35.61 1.84 11 -6 0 37.00 1.99 10 -6 0 7.28 0.92 10 -6 0 7.88 0.91 10 -6 0 6.03 1.12 10 -6 0 6.21 0.87 9 -6 0 10.06 1.20 9 -6 0 6.87 1.00 8 -6 0 5.69 1.05 8 -6 0 4.39 0.88 7 -6 0 2.66 0.84 7 -6 0 3.80 0.93 6 -6 0 0.70 0.75 5 -6 0 1.71 0.77 4 -6 0 4.27 0.90 3 -6 0 -0.90 0.74 2 -6 0 17.40 1.19 2 -6 0 17.05 0.78 1 -6 0 130.55 5.55 0 -6 0 12.96 1.09 -1 -6 0 1.48 0.35 -1 -6 0 0.72 0.81 -2 -6 0 5.04 0.96 -2 -6 0 3.62 0.51 -3 -6 0 0.42 0.51 -3 -6 0 2.05 0.95 -4 -6 0 9.77 1.23 -5 -6 0 0.31 1.10 -6 -6 0 4.77 0.82 -6 -6 0 5.57 0.89 -6 -6 0 5.54 1.32 -6 -6 0 4.55 0.80 -7 -6 0 8.86 1.00 -7 -6 0 8.71 0.93 -7 -6 0 7.98 1.36 -7 -6 0 9.71 0.95 -8 -6 0 3.28 0.82 -8 -6 0 2.08 1.14 -8 -6 0 3.28 0.73 -8 -6 0 4.37 0.78 -9 -6 0 0.11 0.70 -9 -6 0 1.42 0.66 -9 -6 0 -0.37 0.57 -10 -6 0 -0.38 0.49 -10 -6 0 -0.13 0.49 -10 -6 0 1.41 0.50 15 -7 0 0.92 0.39 -15 7 0 0.75 0.39 14 -7 0 1.80 0.60 14 -7 0 1.88 0.57 -14 7 0 2.04 0.55 13 -7 0 -1.20 0.60 13 -7 0 -0.13 0.65 -13 7 0 -0.50 0.64 12 -7 0 4.24 0.78 12 -7 0 3.55 0.85 12 -7 0 4.12 0.88 -12 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0.71 12 -8 0 3.14 0.76 12 -8 0 2.61 0.98 12 -8 0 1.50 0.75 12 -8 0 1.12 0.70 11 -8 0 6.34 0.89 11 -8 0 5.72 0.92 11 -8 0 6.59 0.95 11 -8 0 6.63 0.82 11 -8 0 8.28 1.20 10 -8 0 1.78 0.70 10 -8 0 1.37 1.04 10 -8 0 1.98 0.79 10 -8 0 2.22 0.83 10 -8 0 0.59 0.82 9 -8 0 8.22 0.92 9 -8 0 7.34 1.21 9 -8 0 7.58 0.96 9 -8 0 8.21 0.94 8 -8 0 11.57 1.29 8 -8 0 11.57 1.23 7 -8 0 27.89 1.78 7 -8 0 27.67 1.82 6 -8 0 0.14 0.87 6 -8 0 0.86 0.86 5 -8 0 0.20 0.87 5 -8 0 -0.34 0.84 4 -8 0 0.87 0.87 4 -8 0 0.59 0.82 3 -8 0 23.69 1.48 3 -8 0 22.83 1.51 2 -8 0 31.20 1.74 0 -8 0 0.24 0.86 -1 -8 0 1.42 0.94 -2 -8 0 137.38 6.53 -3 -8 0 3.66 1.14 -3 -8 0 1.04 0.71 -4 -8 0 -0.66 0.77 -4 -8 0 0.24 0.68 -4 -8 0 1.25 1.14 -4 -8 0 0.13 0.66 -5 -8 0 0.47 0.72 -5 -8 0 0.33 0.67 -5 -8 0 0.07 0.74 -5 -8 0 -0.07 1.09 -6 -8 0 -0.35 1.03 -6 -8 0 1.05 0.75 -6 -8 0 -0.66 0.67 -6 -8 0 -0.95 0.65 -7 -8 0 0.97 0.62 -7 -8 0 -0.70 0.62 -7 -8 0 -0.51 0.91 -7 -8 0 0.21 0.62 -8 -8 0 2.15 0.62 -8 -8 0 2.03 0.55 -8 -8 0 1.95 0.55 14 -9 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0.43 10 -2 -17 1.82 0.45 -10 2 17 2.01 0.49 -9 2 17 0.17 0.50 -8 2 17 1.61 0.54 -7 2 17 0.85 0.63 -6 2 17 0.93 0.58 -5 2 17 9.49 0.80 -4 2 17 8.72 0.80 -3 2 17 0.71 0.53 -2 2 17 4.04 0.56 -1 2 17 9.01 0.63 -10 3 17 4.17 0.48 -9 3 17 0.33 0.46 -8 3 17 0.99 0.50 -7 3 17 4.72 0.63 -6 3 17 3.97 0.62 -5 3 17 0.21 0.59 -4 3 17 1.02 0.53 -3 3 17 1.42 0.49 -2 3 17 1.63 0.47 -9 4 17 0.60 0.40 -8 4 17 0.11 0.41 -7 4 17 0.70 0.45 -6 4 17 0.07 0.46 -5 4 17 1.24 0.51 -4 4 17 3.21 0.53 3 9 -18 1.23 0.48 -3 -9 18 0.35 0.44 2 9 -18 0.14 0.40 -2 -9 18 0.11 0.44 -1 -9 18 0.99 0.47 5 8 -18 3.84 0.56 -5 -8 18 4.20 0.50 4 8 -18 -0.50 0.49 -4 -8 18 0.00 0.43 3 8 -18 0.08 0.49 -3 -8 18 -0.10 0.46 -2 -8 18 1.16 0.50 -1 -8 18 0.46 0.48 0 -8 18 -1.01 0.44 1 -8 18 2.99 0.47 6 7 -18 1.34 0.54 -6 -7 18 1.96 0.43 5 7 -18 1.05 0.54 -5 -7 18 1.18 0.46 -5 -7 18 0.84 0.39 4 7 -18 0.04 0.52 -4 -7 18 0.72 0.47 -3 -7 18 0.82 0.49 -2 -7 18 1.21 0.52 -1 -7 18 1.92 0.50 0 -7 18 7.86 0.65 1 -7 18 2.85 0.48 7 6 -18 1.49 0.53 -7 -6 18 1.67 0.44 6 6 -18 -0.21 0.54 -6 -6 18 0.13 0.43 5 6 -18 0.34 0.55 -5 -6 18 0.05 0.43 4 6 -18 0.05 0.51 -4 -6 18 0.63 0.46 -4 -6 18 0.38 0.50 -3 -6 18 1.39 0.52 -2 -6 18 2.05 0.55 -1 -6 18 -0.02 0.47 0 -6 18 3.06 0.54 1 -6 18 0.98 0.47 8 5 -18 -0.77 0.47 -8 -5 18 0.04 0.45 7 5 -18 3.98 0.59 -7 -5 18 3.22 0.54 6 5 -18 0.77 0.56 -6 -5 18 0.25 0.47 5 5 -18 0.03 0.56 -5 -5 18 0.64 0.50 -4 -5 18 0.40 0.50 -3 -5 18 0.64 0.53 -3 -5 18 0.21 0.50 -2 -5 18 1.66 0.52 -1 -5 18 -0.86 0.50 0 -5 18 0.98 0.49 1 -5 18 -0.38 0.45 9 4 -18 0.97 0.46 -9 -4 18 1.20 0.44 8 4 -18 1.03 0.52 -8 -4 18 0.06 0.48 7 4 -18 0.47 0.52 -7 -4 18 0.15 0.53 6 4 -18 1.83 0.56 -6 -4 18 0.95 0.55 -5 -4 18 1.69 0.54 -4 -4 18 0.59 0.53 -3 -4 18 0.31 0.50 -3 -4 18 0.83 0.52 -2 -4 18 1.95 0.52 -2 -4 18 1.50 0.47 -1 -4 18 0.45 0.51 0 -4 18 -0.22 0.45 1 -4 18 0.29 0.43 9 3 -18 2.37 0.50 -9 -3 18 1.26 0.43 8 3 -18 -0.54 0.50 -8 -3 18 -1.12 0.49 7 3 -18 -0.37 0.52 -7 -3 18 0.25 0.52 6 3 -18 1.24 0.56 -6 -3 18 1.13 0.60 -5 -3 18 3.11 0.60 -4 -3 18 2.18 0.57 -3 -3 18 1.85 0.55 -2 -3 18 -0.24 0.49 -1 -3 18 0.42 0.49 0 -3 18 0.85 0.43 1 -3 18 0.52 0.40 9 2 -18 -0.01 0.46 -9 -2 18 -0.61 0.47 8 2 -18 3.00 0.55 -8 -2 18 3.54 0.60 7 2 -18 0.49 0.49 -7 -2 18 0.73 0.55 -6 -2 18 -0.13 0.58 -5 -2 18 1.29 0.55 -4 -2 18 2.90 0.59 -3 -2 18 1.18 0.56 -2 -2 18 1.02 0.48 -1 -2 18 1.99 0.48 0 -2 18 0.08 0.38 10 1 -18 1.24 0.41 -10 -1 18 0.82 0.44 9 1 -18 0.05 0.43 -9 -1 18 -0.17 0.46 8 1 -18 0.81 0.48 -8 -1 18 0.36 0.50 -7 -1 18 1.33 0.59 -6 -1 18 -0.10 0.56 -5 -1 18 -0.91 0.58 -4 -1 18 0.48 0.52 -3 -1 18 0.75 0.56 -2 -1 18 6.07 0.61 -1 -1 18 3.24 0.48 10 0 -18 1.65 0.42 -10 0 18 1.46 0.44 9 0 -18 0.04 0.42 -9 0 18 -0.37 0.47 -8 0 18 1.59 0.54 -7 0 18 0.32 0.54 -6 0 18 1.02 0.59 -5 0 18 1.23 0.56 -4 0 18 -0.25 0.54 -3 0 18 4.89 0.63 -2 0 18 3.31 0.53 -1 0 18 2.30 0.43 -9 1 18 1.84 0.48 -8 1 18 0.61 0.49 -7 1 18 3.71 0.59 -6 1 18 1.03 0.53 -5 1 18 2.43 0.55 -4 1 18 3.51 0.59 -3 1 18 4.58 0.57 -2 1 18 4.19 0.49 -9 2 18 -0.25 0.43 -8 2 18 2.31 0.49 -7 2 18 5.83 0.59 -6 2 18 6.52 0.63 -5 2 18 1.71 0.53 -4 2 18 2.60 0.49 -3 2 18 2.17 0.46 -7 3 18 0.55 0.42 -6 3 18 2.28 0.48 -3 -7 19 0.65 0.41 5 6 -19 1.32 0.39 -5 -6 19 1.15 0.35 -3 -6 19 4.00 0.48 -2 -6 19 4.82 0.50 6 5 -19 0.22 0.40 -6 -5 19 0.57 0.39 -5 -5 19 -0.48 0.37 -4 -5 19 0.91 0.39 -2 -5 19 0.19 0.39 -1 -5 19 -0.40 0.38 7 4 -19 2.29 0.41 -7 -4 19 1.99 0.44 -6 -4 19 2.34 0.46 -5 -4 19 0.80 0.43 -4 -4 19 -0.80 0.39 -3 -4 19 -0.33 0.38 -1 -4 19 2.19 0.41 -7 -3 19 4.50 0.52 -6 -3 19 0.40 0.47 -5 -3 19 2.41 0.50 -4 -3 19 0.87 0.44 -3 -3 19 0.21 0.40 -8 -2 19 0.52 0.41 -7 -2 19 0.51 0.48 -6 -2 19 -0.14 0.46 -5 -2 19 -0.53 0.44 -4 -2 19 -0.70 0.42 -3 -2 19 -0.20 0.42 -2 -2 19 0.95 0.36 -8 -1 19 0.52 0.41 -7 -1 19 1.85 0.50 -6 -1 19 0.15 0.47 -5 -1 19 1.02 0.47 -4 -1 19 1.30 0.42 -3 -1 19 4.50 0.49 -7 0 19 1.06 0.45 -6 0 19 0.78 0.46 -5 0 19 -0.33 0.41 -4 0 19 0.93 0.40 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 88404 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C009 C 0.1968(6) 0.2788(6) 0.3081(5) 0.0289(13) Uani 1 1 d . U . . . C010 C 0.3692(6) 0.4083(6) 0.3018(5) 0.0302(13) Uani 1 1 d . U . . . C011 C 0.4641(6) 0.2917(6) 0.0964(5) 0.0317(14) Uani 1 1 d . U . . . C012 C 0.3076(6) -0.1315(5) 0.1845(5) 0.0269(13) Uani 1 1 d . U . . . C013 C 0.0945(5) 0.0591(6) 0.2533(4) 0.0268(12) Uani 1 1 d . U . . . C014 C 0.1890(6) 0.2667(6) 0.2110(5) 0.0278(13) Uani 1 1 d . U . . . C015 C 0.4735(6) -0.0193(6) 0.3626(4) 0.0284(13) Uani 1 1 d . U . . . C016 C 0.6080(6) 0.0459(6) 0.2923(5) 0.0318(14) Uani 1 1 d . U . . . C017 C 0.6269(6) 0.4036(6) 0.2775(5) 0.0317(14) Uani 1 1 d . U . . . C018 C 0.3507(6) -0.0563(6) 0.3472(5) 0.0292(13) Uani 1 1 d . U . . . C019 C 0.5156(6) 0.3830(6) 0.4501(4) 0.0296(13) Uani 1 1 d . U . . . C022 C 0.4044(6) -0.0334(6) 0.0716(4) 0.0293(13) Uani 1 1 d . U . . . C00A C 0.1639(5) -0.0948(5) 0.2277(5) 0.0273(13) Uani 1 1 d . U . . . C01A C 0.1802(6) 0.1693(6) 0.3243(5) 0.0286(13) Uani 1 1 d . U . . . C1A C 0.3880(7) -0.2941(6) 0.0954(5) 0.0382(16) Uani 1 1 d . U . . . H1AA H 0.4086 -0.2574 0.0524 0.046 Uiso 1 1 calc R U . . . H1AB H 0.3039 -0.3195 0.0792 0.046 Uiso 1 1 calc R U . . . C2A C 0.4214(8) -0.3907(7) 0.0902(6) 0.054(2) Uani 1 1 d . U . . . H2AA H 0.3810 -0.4437 0.0286 0.081 Uiso 1 1 calc R U . . . H2AB H 0.5047 -0.3648 0.1060 0.081 Uiso 1 1 calc R U . . . H2AC H 0.4004 -0.4267 0.1327 0.081 Uiso 1 1 calc R U . . . C00B C 0.4757(6) -0.0469(6) 0.1434(5) 0.0281(13) Uani 1 1 d . U . . . C01B C 0.1261(5) -0.1160(6) 0.1255(5) 0.0281(13) Uani 1 1 d . U . . . C1B C 0.1176(6) -0.2250(6) -0.1024(5) 0.0340(15) Uani 1 1 d . U . . . H1BA H 0.1106 -0.1793 -0.1423 0.041 Uiso 1 1 calc R U . . . H1BB H 0.0665 -0.2220 -0.0689 0.041 Uiso 1 1 calc R U . . . C2B C 0.0850(6) -0.3426(6) -0.1574(5) 0.0387(16) Uani 1 1 d . U . . . H2BA H 0.0053 -0.3734 -0.2008 0.058 Uiso 1 1 calc R U . . . H2BB H 0.1363 -0.3443 -0.1902 0.058 Uiso 1 1 calc R U . . . H2BC H 0.0924 -0.3868 -0.1171 0.058 Uiso 1 1 calc R U . . . C00C C 0.2661(6) 0.2301(6) 0.0675(4) 0.0294(13) Uani 1 1 d . U . . . C01C C 0.5473(6) 0.1533(6) 0.1030(5) 0.0317(14) Uani 1 1 d . U . . . C1C C 0.2825(6) -0.2936(6) 0.3017(5) 0.0341(15) Uani 1 1 d . U . . . H1CA H 0.3294 -0.2476 0.3658 0.041 Uiso 1 1 calc R U . . . H1CB H 0.3348 -0.2969 0.2694 0.041 Uiso 1 1 calc R U . . . C2C C 0.2094(7) -0.4070(7) 0.2951(6) 0.0433(18) Uani 1 1 d . U . . . H2CA H 0.2587 -0.4418 0.3224 0.065 Uiso 1 1 calc R U . . . H2CB H 0.1581 -0.4023 0.3272 0.065 Uiso 1 1 calc R U . . . H2CC H 0.1635 -0.4514 0.2313 0.065 Uiso 1 1 calc R U . . . C00D C 0.2220(6) 0.0340(6) 0.3848(4) 0.0284(13) Uani 1 1 d . U . . . C01D C 0.6490(6) 0.4077(6) 0.3699(5) 0.0323(14) Uani 1 1 d . U . . . C1D C 0.0205(7) -0.3157(6) 0.0680(6) 0.0420(17) Uani 1 1 d . U . . . H1DA H 0.0283 -0.3226 0.1285 0.050 Uiso 1 1 calc R U . . . H1DB H 0.0846 -0.3266 0.0535 0.050 Uiso 1 1 calc R U . . . C2D C -0.0928(7) -0.4005(7) -0.0019(6) 0.049(2) Uani 1 1 d . U . . . H2DA H -0.0974 -0.4748 -0.0032 0.073 Uiso 1 1 calc R U . . . H2DB H -0.1556 -0.3890 0.0133 0.073 Uiso 1 1 calc R U . . . H2DC H -0.0995 -0.3930 -0.0614 0.073 Uiso 1 1 calc R U . . . C00E C 0.1358(5) 0.1652(6) 0.1435(4) 0.0268(13) Uani 1 1 d . U . . . C01E C 0.6432(6) 0.3244(6) 0.2187(5) 0.0321(14) Uani 1 1 d . U . . . C1E C 0.1212(7) -0.1112(7) 0.4328(5) 0.0393(16) Uani 1 1 d . U . . . H1EA H 0.1858 -0.1352 0.4445 0.047 Uiso 1 1 calc R U . . . H1EB H 0.0644 -0.1558 0.3706 0.047 Uiso 1 1 calc R U . . . C2E C 0.0664(8) -0.1269(8) 0.4994(6) 0.050(2) Uani 1 1 d . U . . . H2EA H 0.0371 -0.2053 0.4944 0.075 Uiso 1 1 calc R U . . . H2EB H 0.1234 -0.0826 0.5606 0.075 Uiso 1 1 calc R U . . . H2EC H 0.0025 -0.1031 0.4870 0.075 Uiso 1 1 calc R U . . . C00F C 0.3248(6) 0.3357(6) 0.1388(5) 0.0313(13) Uani 1 1 d . U . . . C01F C 0.5549(6) 0.3054(6) 0.4828(4) 0.0301(14) Uani 1 1 d . U . . . C1F C -0.1044(6) -0.0656(6) 0.2029(5) 0.0320(14) Uani 1 1 d . U . . . H1FA H -0.0891 -0.1247 0.2246 0.038 Uiso 1 1 calc R U . . . H1FB H -0.1091 -0.0803 0.1397 0.038 Uiso 1 1 calc R U . . . C2F C -0.2140(6) -0.0621(6) 0.2085(5) 0.0357(16) Uani 1 1 d . U . . . H2FA H -0.2780 -0.1335 0.1707 0.053 Uiso 1 1 calc R U . . . H2FB H -0.2079 -0.0474 0.2714 0.053 Uiso 1 1 calc R U . . . H2FC H -0.2279 -0.0033 0.1869 0.053 Uiso 1 1 calc R U . . . C00G C 0.6670(6) 0.1479(6) 0.3617(5) 0.0323(14) Uani 1 1 d . U . . . C01G C 0.2871(6) 0.3511(6) 0.2098(5) 0.0300(13) Uani 1 1 d . U . . . C1G C 0.3402(8) 0.2329(7) 0.6114(5) 0.0462(18) Uani 1 1 d . U . . . H1GA H 0.4204 0.2433 0.6437 0.055 Uiso 1 1 calc R U . . . H1GB H 0.2935 0.1530 0.5782 0.055 Uiso 1 1 calc R U . . . C2G C 0.2932(8) 0.2740(7) 0.6766(6) 0.050(2) Uani 1 1 d . U . . . H2GA H 0.2945 0.2332 0.7198 0.075 Uiso 1 1 calc R U . . . H2GB H 0.3401 0.3531 0.7093 0.075 Uiso 1 1 calc R U . . . H2GC H 0.2137 0.2631 0.6440 0.075 Uiso 1 1 calc R U . . . C00H C 0.5321(6) 0.0841(6) 0.4346(4) 0.0309(14) Uani 1 1 d . U . . . C01H C 0.5847(6) 0.0418(6) 0.1994(5) 0.0319(14) Uani 1 1 d . U . . . C1H C 0.1186(7) 0.3433(7) 0.4130(5) 0.0388(16) Uani 1 1 d . U . . . H1HA H 0.1970 0.3954 0.4562 0.047 Uiso 1 1 calc R U . . . H1HB H 0.0988 0.2739 0.4280 0.047 Uiso 1 1 calc R U . . . C2H C 0.0343(7) 0.3929(7) 0.4207(6) 0.0432(18) Uani 1 1 d . U . . . H2HA H 0.0361 0.4085 0.4825 0.065 Uiso 1 1 calc R U . . . H2HB H 0.0547 0.4618 0.4063 0.065 Uiso 1 1 calc R U . . . H2HC H -0.0432 0.3407 0.3782 0.065 Uiso 1 1 calc R U . . . C00I C 0.4310(6) -0.1174(5) 0.1985(4) 0.0267(12) Uani 1 1 d . U . . . C01I C 0.1504(5) -0.0191(6) 0.2840(4) 0.0274(13) Uani 1 1 d . U . . . C00J C 0.3346(6) 0.0189(6) 0.4050(4) 0.0283(13) Uani 1 1 d . U . . . C01J C 0.6225(6) 0.1392(6) 0.1792(5) 0.0312(13) Uani 1 1 d . U . . . C00K C 0.1125(5) -0.0155(6) 0.1057(4) 0.0269(13) Uani 1 1 d . U . . . C01K C 0.2413(6) 0.0063(6) 0.0194(4) 0.0277(13) Uani 1 1 d . U . . . C00L C 0.4875(6) 0.4477(6) 0.3190(5) 0.0309(14) Uani 1 1 d . U . . . C01L C 0.2726(6) -0.0912(6) 0.0365(4) 0.0298(13) Uani 1 1 d . U . . . C00M C 0.3235(6) 0.3604(5) 0.3611(4) 0.0285(13) Uani 1 1 d . U . . . C01M C 0.3385(6) 0.0918(6) 0.0190(4) 0.0292(13) Uani 1 1 d . U . . . C00N C 0.2381(5) -0.1193(5) 0.1124(4) 0.0281(13) Uani 1 1 d . U . . . C01N C 0.1739(6) 0.1470(6) 0.0700(4) 0.0299(13) Uani 1 1 d . U . . . C00O C 0.4591(6) 0.2199(6) 0.4861(4) 0.0299(13) Uani 1 1 d . U . . . C01O C 0.4466(6) 0.1118(6) 0.4604(4) 0.0279(13) Uani 1 1 d . U . . . C00P C 0.5254(6) 0.4271(6) 0.2453(5) 0.0299(13) Uani 1 1 d . U . . . C01P C 0.3516(6) 0.2019(6) 0.0407(4) 0.0294(13) Uani 1 1 d . U . . . C00Q C 0.5114(6) -0.0394(6) 0.2944(5) 0.0309(14) Uani 1 1 d . U . . . C01Q C 0.0966(5) 0.0608(6) 0.1621(4) 0.0279(13) Uani 1 1 d . U . . . C00R C 0.5588(6) 0.2672(6) 0.1262(5) 0.0325(14) Uani 1 1 d . U . . . C01R C 0.4389(6) 0.0678(6) 0.0512(4) 0.0296(13) Uani 1 1 d . U . . . C00S C 0.4475(6) 0.3735(6) 0.1575(5) 0.0310(13) Uani 1 1 d . U . . . C01S C 0.6816(6) 0.2455(6) 0.2515(5) 0.0324(14) Uani 1 1 d . U . . . C00T C 0.6399(5) 0.2814(6) 0.4597(5) 0.0303(14) Uani 1 1 d . U . . . C00U C 0.2577(5) -0.1380(5) 0.2588(5) 0.0272(13) Uani 1 1 d . U . . . C01U C 0.3948(6) 0.3474(5) 0.4332(4) 0.0282(13) Uani 1 1 d . U . . . C00V C 0.6877(5) 0.3320(6) 0.4011(5) 0.0306(14) Uani 1 1 d . U . . . C00W C 0.6278(6) 0.1674(6) 0.4347(5) 0.0316(14) Uani 1 1 d . U . . . C01W C 0.3557(6) 0.2531(6) 0.4705(5) 0.0306(13) Uani 1 1 d . U . . . C00X C 0.5623(6) 0.4340(6) 0.3958(5) 0.0295(13) Uani 1 1 d . U . . . C00Y C 0.1630(5) 0.0335(6) 0.0466(4) 0.0270(13) Uani 1 1 d . U . . . C01Y C 0.7041(6) 0.2497(6) 0.3409(5) 0.0323(14) Uani 1 1 d . U . . . C00Z C 0.2497(6) 0.1567(6) 0.3958(4) 0.0273(13) Uani 1 1 d . U . . . O1A O 0.4475(4) -0.2187(4) 0.1849(3) 0.0311(10) Uani 1 1 d . U . . . O1B O 0.2350(4) -0.1847(4) -0.0405(3) 0.0325(10) Uani 1 1 d . U . . . O1C O 0.2048(4) -0.2474(4) 0.2604(3) 0.0306(10) Uani 1 1 d . U . . . O1D O 0.0233(4) -0.2094(4) 0.0675(3) 0.0296(10) Uani 1 1 d . U . . . O1E O 0.1629(4) 0.0048(4) 0.4425(3) 0.0329(10) Uani 1 1 d . U . . . O1F O -0.0150(4) 0.0409(4) 0.2595(3) 0.0303(10) Uani 1 1 d . U . . . O1G O 0.3368(4) 0.2946(4) 0.5493(3) 0.0336(10) Uani 1 1 d . U . . . O1H O 0.1153(4) 0.3209(4) 0.3231(3) 0.0312(10) Uani 1 1 d . U . . . O1W O 0.9210(9) 0.5946(9) 0.3306(8) 0.029(3) Uani 0.402(13) 1 d . U P A 1 O2W O 0.2278(12) 0.4135(15) 0.8432(8) 0.061(5) Uani 0.430(15) 1 d . . P B 2 O3W O 0.909(3) 0.620(3) 0.235(2) 0.044(6) Uani 0.169(12) 1 d . U P C 3 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 C009 0.024(3) 0.032(3) 0.033(3) 0.012(2) 0.008(2) 0.015(2) C010 0.032(3) 0.028(3) 0.033(3) 0.011(2) 0.011(2) 0.016(2) C011 0.035(3) 0.032(3) 0.031(3) 0.016(2) 0.014(2) 0.012(2) C012 0.028(3) 0.022(3) 0.033(3) 0.012(2) 0.011(2) 0.011(2) C013 0.023(3) 0.030(3) 0.027(3) 0.009(2) 0.007(2) 0.013(2) C014 0.026(3) 0.032(3) 0.030(3) 0.012(2) 0.009(2) 0.018(2) C015 0.030(3) 0.029(3) 0.030(3) 0.015(2) 0.006(2) 0.018(2) C016 0.026(3) 0.036(3) 0.033(3) 0.011(2) 0.007(2) 0.017(2) C017 0.025(3) 0.027(3) 0.039(3) 0.012(2) 0.010(2) 0.006(2) C018 0.029(3) 0.030(3) 0.027(3) 0.013(2) 0.007(2) 0.013(2) C019 0.030(3) 0.025(3) 0.026(3) 0.003(2) 0.006(2) 0.009(2) C022 0.031(3) 0.032(3) 0.025(3) 0.005(2) 0.011(2) 0.015(2) C00A 0.020(3) 0.027(3) 0.031(3) 0.013(2) 0.004(2) 0.006(2) C01A 0.027(3) 0.031(3) 0.031(3) 0.012(2) 0.011(2) 0.014(2) C1A 0.043(4) 0.033(4) 0.040(4) 0.011(3) 0.010(3) 0.024(3) C2A 0.054(5) 0.041(5) 0.062(5) 0.007(4) 0.009(4) 0.032(4) C00B 0.028(3) 0.031(3) 0.031(3) 0.010(2) 0.012(2) 0.018(2) C01B 0.023(3) 0.027(3) 0.030(3) 0.008(2) 0.006(2) 0.009(2) C1B 0.030(3) 0.038(4) 0.030(3) 0.009(3) 0.005(3) 0.014(3) C2B 0.034(4) 0.039(4) 0.037(4) 0.009(3) 0.010(3) 0.013(3) C00C 0.032(3) 0.035(3) 0.026(3) 0.017(2) 0.007(2) 0.019(2) C01C 0.031(3) 0.040(3) 0.029(3) 0.012(2) 0.015(2) 0.017(2) C1C 0.034(3) 0.032(4) 0.036(4) 0.014(3) 0.009(3) 0.015(3) C2C 0.045(4) 0.035(4) 0.044(4) 0.014(3) 0.010(3) 0.014(3) C00D 0.030(3) 0.030(3) 0.028(3) 0.013(2) 0.012(2) 0.013(2) C01D 0.027(3) 0.026(3) 0.034(3) 0.005(2) 0.006(2) 0.005(2) C1D 0.034(4) 0.032(4) 0.048(4) 0.014(3) -0.001(3) 0.013(3) C2D 0.038(4) 0.038(5) 0.060(5) 0.016(4) 0.002(4) 0.017(3) C00E 0.022(3) 0.032(3) 0.028(3) 0.012(2) 0.005(2) 0.016(2) C01E 0.023(3) 0.033(3) 0.039(3) 0.016(3) 0.013(2) 0.007(2) C1E 0.037(4) 0.042(4) 0.040(4) 0.017(3) 0.015(3) 0.014(3) C2E 0.057(5) 0.049(5) 0.052(5) 0.027(4) 0.027(4) 0.018(4) C00F 0.032(3) 0.033(3) 0.033(3) 0.016(2) 0.010(2) 0.017(2) C01F 0.028(3) 0.031(3) 0.022(3) 0.004(2) 0.002(2) 0.009(2) C1F 0.028(3) 0.035(4) 0.031(3) 0.010(3) 0.008(3) 0.013(3) C2F 0.026(3) 0.041(4) 0.040(4) 0.016(3) 0.010(3) 0.014(3) C00G 0.024(3) 0.040(3) 0.031(3) 0.011(2) 0.004(2) 0.016(2) C01G 0.029(3) 0.029(3) 0.032(3) 0.013(2) 0.008(2) 0.015(2) C1G 0.068(5) 0.037(4) 0.031(4) 0.013(3) 0.018(3) 0.016(3) C2G 0.069(6) 0.043(5) 0.037(4) 0.015(3) 0.029(4) 0.013(4) C00H 0.028(3) 0.038(3) 0.025(3) 0.010(2) 0.004(2) 0.016(2) C01H 0.028(3) 0.038(3) 0.035(3) 0.010(3) 0.011(2) 0.021(2) C1H 0.040(4) 0.051(4) 0.033(4) 0.013(3) 0.013(3) 0.030(3) C2H 0.050(4) 0.045(5) 0.047(5) 0.018(4) 0.025(4) 0.027(4) C00I 0.027(3) 0.027(3) 0.030(3) 0.014(2) 0.007(2) 0.016(2) C01I 0.023(3) 0.031(3) 0.027(3) 0.013(2) 0.010(2) 0.008(2) C00J 0.031(3) 0.032(3) 0.023(3) 0.015(2) 0.007(2) 0.014(2) C01J 0.028(3) 0.039(3) 0.031(3) 0.012(2) 0.013(2) 0.017(2) C00K 0.021(3) 0.030(3) 0.025(3) 0.010(2) 0.004(2) 0.008(2) C01K 0.029(3) 0.032(3) 0.020(3) 0.010(2) 0.005(2) 0.012(2) C00L 0.030(3) 0.025(3) 0.032(3) 0.008(2) 0.006(2) 0.010(2) C01L 0.029(3) 0.034(3) 0.026(3) 0.007(2) 0.008(2) 0.017(2) C00M 0.031(3) 0.026(3) 0.027(3) 0.005(2) 0.009(2) 0.013(2) C01M 0.031(3) 0.035(3) 0.022(3) 0.010(2) 0.008(2) 0.016(2) C00N 0.025(3) 0.026(3) 0.029(3) 0.006(2) 0.005(2) 0.013(2) C01N 0.030(3) 0.034(3) 0.025(3) 0.011(2) 0.004(2) 0.016(2) C00O 0.030(3) 0.032(3) 0.024(3) 0.010(2) 0.006(2) 0.012(2) C01O 0.027(3) 0.035(3) 0.022(3) 0.010(2) 0.005(2) 0.015(2) C00P 0.033(3) 0.023(3) 0.033(3) 0.013(2) 0.012(2) 0.009(2) C01P 0.034(3) 0.035(3) 0.023(3) 0.014(2) 0.010(2) 0.016(2) C00Q 0.030(3) 0.030(3) 0.033(3) 0.014(2) 0.005(2) 0.018(2) C01Q 0.023(3) 0.032(3) 0.026(3) 0.008(2) 0.006(2) 0.011(2) C00R 0.033(3) 0.035(3) 0.035(3) 0.017(2) 0.018(2) 0.013(2) C01R 0.031(3) 0.037(3) 0.023(3) 0.008(2) 0.012(2) 0.016(2) C00S 0.032(3) 0.029(3) 0.036(3) 0.016(2) 0.015(2) 0.014(2) C01S 0.024(3) 0.034(3) 0.038(3) 0.011(3) 0.013(2) 0.012(2) C00T 0.021(3) 0.031(3) 0.029(3) 0.007(2) 0.002(2) 0.006(2) C00U 0.024(3) 0.027(3) 0.029(3) 0.008(2) 0.006(2) 0.010(2) C01U 0.027(3) 0.025(3) 0.028(3) 0.004(2) 0.009(2) 0.009(2) C00V 0.019(3) 0.030(3) 0.034(3) 0.008(2) 0.004(2) 0.005(2) C00W 0.025(3) 0.034(3) 0.029(3) 0.009(2) 0.000(2) 0.013(2) C01W 0.030(3) 0.031(3) 0.028(3) 0.009(2) 0.006(2) 0.014(2) C00X 0.026(3) 0.025(3) 0.029(3) 0.004(2) 0.006(2) 0.006(2) C00Y 0.023(3) 0.030(3) 0.024(3) 0.010(2) 0.004(2) 0.010(2) C01Y 0.021(3) 0.034(3) 0.036(3) 0.010(3) 0.006(2) 0.010(2) C00Z 0.030(3) 0.030(3) 0.028(3) 0.012(2) 0.012(2) 0.017(2) O1A 0.031(2) 0.028(2) 0.038(3) 0.0125(19) 0.0097(19) 0.0180(19) O1B 0.027(2) 0.039(3) 0.030(2) 0.0076(19) 0.0070(19) 0.0172(19) O1C 0.031(2) 0.030(2) 0.030(2) 0.0121(18) 0.0077(18) 0.0124(18) O1D 0.028(2) 0.027(2) 0.029(2) 0.0082(18) 0.0046(18) 0.0115(18) O1E 0.034(2) 0.035(3) 0.029(2) 0.0113(19) 0.0102(19) 0.0137(19) O1F 0.024(2) 0.034(3) 0.033(2) 0.0115(19) 0.0103(18) 0.0126(18) O1G 0.041(3) 0.033(3) 0.027(2) 0.0105(19) 0.0113(19) 0.016(2) O1H 0.030(2) 0.035(3) 0.034(2) 0.0109(19) 0.0108(19) 0.0197(19) O1W 0.020(5) 0.025(6) 0.037(7) 0.009(5) 0.008(5) 0.006(4) O2W 0.053(9) 0.115(14) 0.018(6) 0.022(7) 0.017(6) 0.032(9) O3W 0.030(9) 0.031(10) 0.050(10) 0.009(8) -0.002(8) 0.006(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1H C009 C01A 113.6(5) O1H C009 C014 108.6(5) C01A C009 C014 109.8(6) O1H C009 C00M 114.4(6) C01A C009 C00M 109.2(5) C014 C009 C00M 100.4(5) C00L C010 C00M 121.4(6) C00L C010 C01G 119.3(6) C00M C010 C01G 109.0(6) C00R C011 C00S 119.8(7) C00R C011 C01P 119.5(6) C00S C011 C01P 108.0(6) C00N C012 C00I 123.1(6) C00N C012 C00U 112.4(6) C00I C012 C00U 123.5(5) O1F C013 C01Q 114.2(5) O1F C013 C01A 107.2(5) C01Q C013 C01A 109.3(5) O1F C013 C01I 115.6(5) C01Q C013 C01I 109.0(5) C01A C013 C01I 100.4(5) C00E C014 C01G 119.3(6) C00E C014 C009 122.1(6) C01G C014 C009 110.8(6) C00Q C015 C00H 120.6(6) C00Q C015 C018 122.6(6) C00H C015 C018 107.0(6) C00G C016 C00Q 120.8(6) C00G C016 C01H 119.8(7) C00Q C016 C01H 108.0(6) C01E C017 C01D 120.4(6) C01E C017 C00P 119.3(6) C01D C017 C00P 107.9(6) C00J C018 C015 109.7(6) C00J C018 C00U 123.8(6) C015 C018 C00U 122.3(6) C00X C019 C01U 121.2(6) C00X C019 C01F 120.3(6) C01U C019 C01F 108.3(6) C00B C022 C01R 120.7(6) C00B C022 C01L 122.8(6) C01R C022 C01L 110.8(6) C01I C00A C00U 122.3(6) C01I C00A C01B 124.1(6) C00U C00A C01B 109.5(5) C00Z C01A C009 124.4(6) C00Z C01A C013 112.1(6) C009 C01A C013 122.7(6) O1A C1A C2A 108.4(6) O1A C1A H1AA 110.0 C2A C1A H1AA 110.0 O1A C1A H1AB 110.0 C2A C1A H1AB 110.0 H1AA C1A H1AB 108.4 C1A C2A H2AA 109.5 C1A C2A H2AB 109.5 H2AA C2A H2AB 109.5 C1A C2A H2AC 109.5 H2AA C2A H2AC 109.5 H2AB C2A H2AC 109.5 C022 C00B C01H 119.2(6) C022 C00B C00I 122.9(6) C01H C00B C00I 110.4(6) O1D C01B C00K 107.2(5) O1D C01B C00A 118.0(5) C00K C01B C00A 109.2(5) O1D C01B C00N 114.7(5) C00K C01B C00N 107.6(5) C00A C01B C00N 99.7(5) O1B C1B C2B 106.7(6) O1B C1B H1BA 110.4 C2B C1B H1BA 110.4 O1B C1B H1BB 110.4 C2B C1B H1BB 110.4 H1BA C1B H1BB 108.6 C1B C2B H2BA 109.5 C1B C2B H2BB 109.5 H2BA C2B H2BB 109.5 C1B C2B H2BC 109.5 H2BA C2B H2BC 109.5 H2BB C2B H2BC 109.5 C01N C00C C00F 120.3(6) C01N C00C C01P 119.2(6) C00F C00C C01P 108.0(6) C01R C01C C01J 118.7(7) C01R C01C C00R 119.6(6) C01J C01C C00R 109.2(6) O1C C1C C2C 106.5(6) O1C C1C H1CA 110.4 C2C C1C H1CA 110.4 O1C C1C H1CB 110.4 C2C C1C H1CB 110.4 H1CA C1C H1CB 108.6 C1C C2C H2CA 109.5 C1C C2C H2CB 109.5 H2CA C2C H2CB 109.5 C1C C2C H2CC 109.5 H2CA C2C H2CC 109.5 H2CB C2C H2CC 109.5 O1E C00D C01I 115.5(5) O1E C00D C00J 114.6(5) C01I C00D C00J 109.2(5) O1E C00D C00Z 108.0(5) C01I C00D C00Z 100.7(5) C00J C00D C00Z 107.7(5) C00V C01D C017 119.7(6) C00V C01D C00X 119.8(6) C017 C01D C00X 108.3(6) O1D C1D C2D 107.5(6) O1D C1D H1DA 110.2 C2D C1D H1DA 110.2 O1D C1D H1DB 110.2 C2D C1D H1DB 110.2 H1DA C1D H1DB 108.5 C1D C2D H2DA 109.5 C1D C2D H2DB 109.5 H2DA C2D H2DB 109.5 C1D C2D H2DC 109.5 H2DA C2D H2DC 109.5 H2DB C2D H2DC 109.5 C014 C00E C01N 120.0(6) C014 C00E C01Q 122.3(6) C01N C00E C01Q 108.0(6) C017 C01E C01S 119.3(6) C017 C01E C00R 119.5(6) C01S C01E C00R 108.4(6) O1E C1E C2E 107.5(6) O1E C1E H1EA 110.2 C2E C1E H1EA 110.2 O1E C1E H1EB 110.2 C2E C1E H1EB 110.2 H1EA C1E H1EB 108.5 C1E C2E H2EA 109.5 C1E C2E H2EB 109.5 H2EA C2E H2EB 109.5 C1E C2E H2EC 109.5 H2EA C2E H2EC 109.5 H2EB C2E H2EC 109.5 C01G C00F C00C 118.2(6) C01G C00F C00S 119.9(6) C00C C00F C00S 108.3(6) C00T C01F C00O 121.1(6) C00T C01F C019 119.5(6) C00O C01F C019 108.8(6) O1F C1F C2F 106.4(6) O1F C1F H1FA 110.4 C2F C1F H1FA 110.4 O1F C1F H1FB 110.4 C2F C1F H1FB 110.4 H1FA C1F H1FB 108.6 C1F C2F H2FA 109.5 C1F C2F H2FB 109.5 H2FA C2F H2FB 109.5 C1F C2F H2FC 109.5 H2FA C2F H2FC 109.5 H2FB C2F H2FC 109.5 C016 C00G C00W 118.9(7) C016 C00G C01Y 120.2(6) C00W C00G C01Y 108.3(6) C00F C01G C014 121.6(6) C00F C01G C010 120.3(6) C014 C01G C010 108.0(6) O1G C1G C2G 107.9(7) O1G C1G H1GA 110.1 C2G C1G H1GA 110.1 O1G C1G H1GB 110.1 C2G C1G H1GB 110.1 H1GA C1G H1GB 108.4 C1G C2G H2GA 109.5 C1G C2G H2GB 109.5 H2GA C2G H2GB 109.5 C1G C2G H2GC 109.5 H2GA C2G H2GC 109.5 H2GB C2G H2GC 109.5 C00W C00H C015 120.3(6) C00W C00H C01O 120.1(6) C015 C00H C01O 107.6(6) C01J C01H C00B 121.4(6) C01J C01H C016 120.1(6) C00B C01H C016 108.7(6) O1H C1H C2H 109.0(6) O1H C1H H1HA 109.9 C2H C1H H1HA 109.9 O1H C1H H1HB 109.9 C2H C1H H1HB 109.9 H1HA C1H H1HB 108.3 C1H C2H H2HA 109.5 C1H C2H H2HB 109.5 H2HA C2H H2HB 109.5 C1H C2H H2HC 109.5 H2HA C2H H2HC 109.5 H2HB C2H H2HC 109.5 O1A C00I C012 114.5(5) O1A C00I C00Q 108.6(5) C012 C00I C00Q 109.4(5) O1A C00I C00B 114.0(5) C012 C00I C00B 109.5(5) C00Q C00I C00B 99.8(5) C00A C01I C00D 125.3(6) C00A C01I C013 123.2(6) C00D C01I C013 107.8(5) C018 C00J C01O 108.7(6) C018 C00J C00D 123.1(6) C01O C00J C00D 121.9(6) C01H C01J C01C 119.2(6) C01H C01J C01S 119.9(6) C01C C01J C01S 107.5(6) C01Q C00K C00Y 110.1(6) C01Q C00K C01B 123.6(6) C00Y C00K C01B 121.6(6) C00Y C01K C01M 119.4(6) C00Y C01K C01L 122.6(6) C01M C01K C01L 110.2(6) C010 C00L C00P 119.8(6) C010 C00L C00X 118.2(6) C00P C00L C00X 108.3(6) O1B C01L C00N 113.6(6) O1B C01L C022 108.4(5) C00N C01L C022 109.0(5) O1B C01L C01K 116.4(5) C00N C01L C01K 109.0(5) C022 C01L C01K 99.4(5) C01U C00M C010 119.8(6) C01U C00M C009 122.7(6) C010 C00M C009 109.8(6) C01P C01M C01K 121.7(6) C01P C01M C01R 118.8(6) C01K C01M C01R 108.7(6) C012 C00N C01L 124.3(6) C012 C00N C01B 111.4(6) C01L C00N C01B 123.4(5) C00C C01N C00E 120.4(6) C00C C01N C00Y 120.7(6) C00E C01N C00Y 106.8(6) C01O C00O C01F 119.9(6) C01O C00O C01W 122.8(6) C01F C00O C01W 109.7(6) C00O C01O C00H 120.3(6) C00O C01O C00J 122.9(6) C00H C01O C00J 106.9(6) C00S C00P C00L 121.0(6) C00S C00P C017 120.5(7) C00L C00P C017 107.8(6) C01M C01P C00C 118.5(6) C01M C01P C011 120.8(6) C00C C01P C011 107.7(6) C015 C00Q C016 119.8(6) C015 C00Q C00I 122.7(6) C016 C00Q C00I 110.5(6) C00K C01Q C00E 108.5(6) C00K C01Q C013 124.6(6) C00E C01Q C013 121.2(6) C011 C00R C01C 120.5(7) C011 C00R C01E 120.4(7) C01C C00R C01E 106.9(6) C01C C01R C022 120.7(6) C01C C01R C01M 120.7(6) C022 C01R C01M 108.3(6) C00P C00S C011 120.5(6) C00P C00S C00F 119.6(6) C011 C00S C00F 107.9(6) C01Y C01S C01J 120.1(6) C01Y C01S C01E 120.5(6) C01J C01S C01E 108.0(6) C01F C00T C00W 118.8(6) C01F C00T C00V 120.8(6) C00W C00T C00V 107.4(6) O1C C00U C018 115.1(5) O1C C00U C00A 108.8(5) C018 C00U C00A 109.6(5) O1C C00U C012 114.5(5) C018 C00U C012 107.5(5) C00A C00U C012 100.2(5) C00M C01U C019 119.7(6) C00M C01U C01W 123.3(6) C019 C01U C01W 110.5(6) C01D C00V C01Y 120.2(7) C01D C00V C00T 119.1(6) C01Y C00V C00T 108.2(6) C00H C00W C00G 119.5(6) C00H C00W C00T 119.8(6) C00G C00W C00T 108.2(6) O1G C01W C01U 108.7(5) O1G C01W C00Z 114.0(6) C01U C01W C00Z 109.0(5) O1G C01W C00O 115.5(5) C01U C01W C00O 100.2(5) C00Z C01W C00O 108.4(5) C019 C00X C00L 119.5(6) C019 C00X C01D 120.4(6) C00L C00X C01D 107.7(6) C01K C00Y C01N 120.3(6) C01K C00Y C00K 123.4(6) C01N C00Y C00K 106.5(6) C01S C01Y C00V 119.8(6) C01S C01Y C00G 119.8(6) C00V C01Y C00G 107.9(6) C01A C00Z C01W 123.2(6) C01A C00Z C00D 111.7(6) C01W C00Z C00D 124.4(6) C1A O1A C00I 114.8(5) C01L O1B C1B 116.6(5) C00U O1C C1C 115.8(5) C01B O1D C1D 117.3(5) C00D O1E C1E 114.3(5) C013 O1F C1F 114.7(5) C01W O1G C1G 116.7(6) C1H O1H C009 114.7(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C009 O1H 1.425(8) C009 C01A 1.513(9) C009 C014 1.530(9) C009 C00M 1.541(9) C010 C00L 1.404(10) C010 C00M 1.438(10) C010 C01G 1.445(10) C011 C00R 1.379(10) C011 C00S 1.444(10) C011 C01P 1.460(10) C012 C00N 1.346(9) C012 C00I 1.526(9) C012 C00U 1.545(9) C013 O1F 1.429(8) C013 C01Q 1.503(9) C013 C01A 1.517(9) C013 C01I 1.553(9) C014 C00E 1.379(9) C014 C01G 1.438(10) C015 C00Q 1.359(10) C015 C00H 1.428(10) C015 C018 1.468(9) C016 C00G 1.397(10) C016 C00Q 1.438(10) C016 C01H 1.443(10) C017 C01E 1.397(10) C017 C01D 1.439(10) C017 C00P 1.455(10) C018 C00J 1.349(10) C018 C00U 1.507(9) C019 C00X 1.393(10) C019 C01U 1.439(9) C019 C01F 1.440(10) C022 C00B 1.365(10) C022 C01R 1.436(10) C022 C01L 1.536(9) C00A C01I 1.319(10) C00A C00U 1.537(9) C00A C01B 1.534(9) C01A C00Z 1.344(9) C1A O1A 1.417(9) C1A C2A 1.498(10) C1A H1AA 0.9900 C1A H1AB 0.9900 C2A H2AA 0.9800 C2A H2AB 0.9800 C2A H2AC 0.9800 C00B C01H 1.430(10) C00B C00I 1.538(9) C01B O1D 1.419(8) C01B C00K 1.509(9) C01B C00N 1.572(9) C1B O1B 1.439(8) C1B C2B 1.504(10) C1B H1BA 0.9900 C1B H1BB 0.9900 C2B H2BA 0.9800 C2B H2BB 0.9800 C2B H2BC 0.9800 C00C C01N 1.388(10) C00C C00F 1.442(10) C00C C01P 1.452(9) C01C C01R 1.397(10) C01C C01J 1.445(10) C01C C00R 1.450(10) C1C O1C 1.444(8) C1C C2C 1.489(11) C1C H1CA 0.9900 C1C H1CB 0.9900 C2C H2CA 0.9800 C2C H2CB 0.9800 C2C H2CC 0.9800 C00D O1E 1.428(8) C00D C01I 1.519(9) C00D C00J 1.521(9) C00D C00Z 1.535(9) C01D C00V 1.401(10) C01D C00X 1.449(10) C1D O1D 1.425(9) C1D C2D 1.499(11) C1D H1DA 0.9900 C1D H1DB 0.9900 C2D H2DA 0.9800 C2D H2DB 0.9800 C2D H2DC 0.9800 C00E C01N 1.436(9) C00E C01Q 1.466(10) C01E C01S 1.451(10) C01E C00R 1.459(10) C1E O1E 1.442(9) C1E C2E 1.484(11) C1E H1EA 0.9900 C1E H1EB 0.9900 C2E H2EA 0.9800 C2E H2EB 0.9800 C2E H2EC 0.9800 C00F C01G 1.391(10) C00F C00S 1.455(10) C01F C00T 1.393(10) C01F C00O 1.440(10) C1F O1F 1.435(8) C1F C2F 1.494(9) C1F H1FA 0.9900 C1F H1FB 0.9900 C2F H2FA 0.9800 C2F H2FB 0.9800 C2F H2FC 0.9800 C00G C00W 1.438(10) C00G C01Y 1.450(10) C1G O1G 1.439(9) C1G C2G 1.477(11) C1G H1GA 0.9900 C1G H1GB 0.9900 C2G H2GA 0.9800 C2G H2GB 0.9800 C2G H2GC 0.9800 C00H C00W 1.401(10) C00H C01O 1.442(9) C01H C01J 1.394(10) C1H O1H 1.422(9) C1H C2H 1.493(10) C1H H1HA 0.9900 C1H H1HB 0.9900 C2H H2HA 0.9800 C2H H2HB 0.9800 C2H H2HC 0.9800 C00I O1A 1.434(8) C00I C00Q 1.531(9) C00J C01O 1.472(9) C01J C01S 1.454(10) C00K C01Q 1.344(9) C00K C00Y 1.472(9) C01K C00Y 1.360(9) C01K C01M 1.432(9) C01K C01L 1.553(9) C00L C00P 1.441(10) C00L C00X 1.446(10) C01L O1B 1.416(8) C01L C00N 1.516(10) C00M C01U 1.365(10) C01M C01P 1.395(10) C01M C01R 1.447(9) C01N C00Y 1.448(10) C00O C01O 1.371(10) C00O C01W 1.543(9) C00P C00S 1.376(10) C01S C01Y 1.388(10) C00T C00W 1.450(10) C00T C00V 1.458(10) C00U O1C 1.428(8) C01U C01W 1.529(10) C00V C01Y 1.440(10) C01W O1G 1.417(8) C01W C00Z 1.533(9)