#------------------------------------------------------------------------------ #$Date: 2020-02-19 03:58:31 +0200 (Wed, 19 Feb 2020) $ #$Revision: 248269 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557337.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_1557337 loop_ _publ_author_name 'Payne, Daniel T.' 'Webre, Whitney A.' 'Gobeze, Habtom B.' 'Seetharaman, Sairaman' 'Matsushita, Yoshitaka' 'Karr, Paul A.' 'Chahal, Mandeep K.' 'Labuta, Jan' 'Jevasuwan, Wipakorn' 'Fukata, Naoki' 'Fossey, John S.' 'Ariga, Katsuhiko' 'D'Souza, Francis' 'Hill, Jonathan P.' _publ_section_title ; Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC00651C _journal_year 2020 _chemical_formula_sum 'C226.36 H257.54 O43.98' _chemical_formula_weight 3681.88 _chemical_name_common rccc-2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2019-06-18 deposited with the CCDC. 2020-02-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.270(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 21.154(5) _cell_length_b 19.669(5) _cell_length_c 25.429(7) _cell_measurement_reflns_used 9520 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 23.62 _cell_measurement_theta_min 2.42 _cell_volume 10580(5) _computing_cell_refinement 'CrystalClear (Rigaku, 1997--2002)' _computing_data_collection 'CrystalClear (Rigaku, 1997--2002)' _computing_data_reduction 'CrystalClear (Rigaku, 1997--2002)' _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2014)' _diffrn_ambient_temperature 113(2) _diffrn_measured_fraction_theta_full 0.843 _diffrn_measured_fraction_theta_max 0.843 _diffrn_measurement_device ; Rigaku AFC11 Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_radiation_detector CCD _diffrn_radiation_monochromator Confocal _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0866 _diffrn_reflns_av_unetI/netI 0.1164 _diffrn_reflns_Laue_measured_fraction_full 0.843 _diffrn_reflns_Laue_measured_fraction_max 0.843 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 38563 _diffrn_reflns_point_group_measured_fraction_full 0.843 _diffrn_reflns_point_group_measured_fraction_max 0.843 _diffrn_reflns_theta_full 24.897 _diffrn_reflns_theta_max 24.897 _diffrn_reflns_theta_min 0.963 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 0.8981 _exptl_absorpt_correction_T_min 0.8370 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrystalClear (Rigaku, 1997--2002) ; _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.156 _exptl_crystal_description Chunk _exptl_crystal_F_000 3935 _exptl_crystal_size_max 0.151 _exptl_crystal_size_mid 0.074 _exptl_crystal_size_min 0.017 _refine_diff_density_max 1.101 _refine_diff_density_min -0.834 _refine_diff_density_rms 0.165 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.195 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1205 _refine_ls_number_reflns 15528 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.195 _refine_ls_R_factor_all 0.2832 _refine_ls_R_factor_gt 0.2119 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5429 _refine_ls_wR_factor_ref 0.5675 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9934 _reflns_number_total 15528 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00651c2.cif _cod_data_source_block shelx_CCDC5 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557337 _shelx_shelxl_version_number 2018/1 _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 0.988 _shelx_estimated_absorpt_t_max 0.999 _shelx_res_file ; TITL shelxt_a.res in P2(1)/c shelx.res created by SHELXL-2018/1 at 16:40:22 on 13-Jun-2018 CELL 0.71073 21.1536 19.6687 25.4291 90.000 90.270 90.000 ZERR 2.00 0.0050 0.0050 0.0065 0.000 0.008 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 452.72 515.089 87.9632 MERG 2 omit 1 5 6 omit 3 1 0 omit -2 4 3 omit -6 8 5 omit -3 7 3 omit -4 6 4 omit 3 8 1 omit -3 7 6 omit 9 3 2 FMAP 2 size 0.151 0.017 0.074 acta PLAN 200 BOND $H LIST 6 L.S. 100 twin eadp O20a O20b TEMP -160.00 WGHT 0.200000 SWAT 1.182544 1.9935 BASF 0.89823 FVAR 0.07152 0.93285 0.62657 0.59770 0.42705 0.41496 0.55115 FVAR 0.50000 0.50000 0.50000 0.50000 O01 3 -0.079893 0.142034 0.455712 41.00000 0.09644 C1O 1 -0.091857 0.145040 0.516747 41.00000 0.08281 O02 3 -0.054167 0.064613 0.550328 51.00000 0.09642 C2O 1 -0.095068 0.028302 0.569150 51.00000 0.06183 O03 3 0.321208 0.027221 0.504354 61.00000 0.08121 O04 3 0.175984 -0.061255 0.510698 71.00000 0.17850 O20A 3 0.153599 0.854979 0.328826 10.50000 0.08357 O20B 3 0.183716 0.829860 0.420222 10.50000 0.08357 C01 1 0.160092 0.161950 0.504985 31.00000 0.07973 AFIX 23 H040 2 0.157990 0.184145 0.539875 31.00000 -1.20000 H041 2 0.192606 0.185537 0.483869 31.00000 -1.20000 AFIX 0 C02 1 0.177991 0.086312 0.511570 31.00000 0.10189 AFIX 23 H042 2 0.145788 0.063435 0.533465 31.00000 -1.20000 H043 2 0.178080 0.064075 0.476644 31.00000 -1.20000 AFIX 0 C03 1 0.099124 0.166605 0.478802 31.00000 0.10469 AFIX 23 H044 2 0.102466 0.144121 0.444094 31.00000 -1.20000 H045 2 0.089748 0.215218 0.472357 31.00000 -1.20000 AFIX 0 C04 1 0.239882 0.078243 0.536044 31.00000 0.07411 AFIX 23 H04A 2 0.241061 0.101772 0.570451 31.00000 -1.20000 H04B 2 0.273028 0.097989 0.513323 31.00000 -1.20000 AFIX 0 C05 1 0.042780 0.135134 0.508347 31.00000 0.07759 AFIX 137 H05A 2 0.009976 0.121856 0.483017 31.00000 -1.50000 H05B 2 0.025488 0.168586 0.532954 31.00000 -1.50000 H05C 2 0.057057 0.094953 0.527852 31.00000 -1.50000 AFIX 0 C06 1 0.251235 0.001715 0.543500 31.00000 0.10575 AFIX 137 H06A 2 0.213294 -0.019316 0.558335 31.00000 -1.50000 H06B 2 0.287037 -0.005225 0.567503 31.00000 -1.50000 H06C 2 0.260617 -0.019145 0.509420 31.00000 -1.50000 AFIX 0 C1 1 0.402189 0.048254 0.421216 21.00000 0.06102 C2 1 0.404385 0.071618 0.471595 21.00000 0.19629 C3 1 0.486952 0.100820 0.467934 21.00000 0.15645 C4A 1 0.567287 0.120362 0.472570 20.50000 0.00786 C4B 1 0.511315 0.121872 0.521895 20.50000 0.08125 C5 1 0.397448 0.144676 0.504925 21.00000 0.07388 C6 1 0.582683 0.157785 0.522579 21.00000 0.13406 C7 1 0.655229 0.201964 0.531489 21.00000 0.05586 C8 1 0.557262 0.127495 0.588256 21.00000 0.05923 C10 1 0.597615 0.191649 0.577742 21.00000 0.21004 O1 3 0.103547 0.548579 0.485927 11.00000 0.03305 0.04410 = 0.03716 0.00055 0.01172 0.00557 O2 3 0.480328 0.316868 0.395942 11.00000 0.02618 0.04645 = 0.03356 -0.00559 0.00104 0.00273 O3 3 0.229339 0.343860 0.492311 11.00000 0.04430 0.04239 = 0.02875 0.00630 0.00406 0.00634 O4 3 0.018341 0.663584 0.374859 11.00000 0.03152 0.04453 = 0.02977 -0.00588 0.00554 0.00754 O5 3 0.395812 0.454143 0.492927 11.00000 0.03073 0.04352 = 0.03430 -0.00343 -0.00624 -0.00770 O6 3 0.280764 0.195342 0.398322 11.00000 0.03588 0.04711 = 0.03585 -0.00309 0.00129 -0.00287 O7 3 0.268940 0.660385 0.471311 11.00000 0.03761 0.03965 = 0.04287 -0.00027 0.00166 0.00680 O8 3 0.532299 0.465845 0.183293 11.00000 0.04261 0.06589 = 0.03663 0.00845 0.00706 0.00255 AFIX 3 H8O 2 0.578896 0.461142 0.188516 11.00000 -1.50000 AFIX 0 O9 3 0.476058 0.286984 0.481476 11.00000 0.04030 0.06682 = 0.03877 0.00438 0.00113 -0.00858 O10 3 0.106253 0.207108 0.200631 11.00000 0.03622 0.07061 = 0.03283 -0.01896 -0.00155 0.00128 AFIX 3 H10O 2 0.114832 0.245590 0.161283 11.00000 -1.50000 AFIX 0 O11 3 0.399846 0.729039 0.168693 11.00000 0.03996 0.06652 = 0.03770 0.01973 0.00432 -0.00169 AFIX 3 H11O 2 0.396034 0.795141 0.191605 11.00000 -1.50000 AFIX 0 O12 3 0.450083 0.532345 0.539516 11.00000 0.03344 0.06444 = 0.04814 -0.00409 -0.01057 -0.00004 O13 3 0.050525 0.481058 0.541787 11.00000 0.04265 0.07371 = 0.04354 0.01641 0.02341 0.01896 O14 3 -0.045176 0.445144 0.191611 11.00000 0.03153 0.06169 = 0.05597 -0.02443 -0.01466 0.01164 AFIX 3 H14O 2 -0.094105 0.471673 0.198838 11.00000 0.01063 AFIX 0 O15 3 0.220984 0.601133 0.538620 11.00000 0.03839 0.07168 = 0.04714 0.00754 0.00626 0.00543 O16 3 0.321180 0.152980 0.323062 11.00000 0.07257 0.04738 = 0.05116 -0.01310 0.00417 -0.01251 O17 3 0.026333 0.714465 0.454785 11.00000 0.04961 0.06856 = 0.05171 -0.02122 -0.00386 0.00589 O18 3 0.277201 0.414424 0.550811 11.00000 0.04822 0.06453 = 0.04231 -0.00744 -0.01146 0.00752 C00J 1 0.507190 0.304476 0.442791 11.00000 0.02578 0.04509 = 0.03513 -0.00279 0.00043 0.01818 C00K 1 0.504984 0.462714 0.232832 11.00000 0.02663 0.03065 = 0.04273 -0.00510 0.01752 0.00091 C00L 1 0.543672 0.462104 0.276796 11.00000 0.02780 0.04739 = 0.03430 0.00000 0.00234 0.00084 C00M 1 0.435867 0.474477 0.533031 11.00000 0.03961 0.04410 = 0.02498 -0.00223 -0.00943 0.00975 C00N 1 0.130736 0.491715 0.461221 11.00000 0.02651 0.05306 = 0.02248 -0.00455 0.00786 0.00256 C00O 1 0.063325 0.537333 0.527690 11.00000 0.03610 0.05950 = 0.02418 -0.00168 0.00564 -0.00588 C00P 1 0.079360 0.536051 0.379266 11.00000 0.01520 0.04623 = 0.03275 -0.00585 0.00848 0.00922 AFIX 13 H00P 2 0.043739 0.547697 0.403360 11.00000 -1.20000 AFIX 0 C00Q 1 0.354341 0.555597 0.376254 11.00000 0.01687 0.05525 = 0.03169 0.00300 -0.00181 -0.00499 AFIX 43 H00Q 2 0.362195 0.555758 0.339502 11.00000 -1.20000 AFIX 0 C00R 1 0.085175 0.666441 0.371251 11.00000 0.02055 0.05687 = 0.03757 0.00969 0.00079 0.00880 C00S 1 0.382687 0.378557 0.388515 11.00000 0.02632 0.04242 = 0.02185 -0.00497 0.00219 0.00330 C00T 1 0.413643 0.317356 0.393122 11.00000 0.02134 0.04678 = 0.02294 -0.00220 0.00554 0.00519 C00U 1 0.439028 0.461093 0.235069 11.00000 0.02229 0.03679 = 0.04264 0.00362 0.00909 0.00183 C00V 1 0.218876 0.281243 0.152643 11.00000 0.03267 0.05044 = 0.05549 -0.00788 0.00690 0.00548 AFIX 137 H00A 2 0.248757 0.273219 0.123970 11.00000 -1.50000 H00B 2 0.218966 0.329630 0.161836 11.00000 -1.50000 H00C 2 0.176325 0.267763 0.141359 11.00000 -1.50000 AFIX 0 C00W 1 0.274242 0.359745 0.529027 11.00000 0.02406 0.06622 = 0.03187 0.01329 0.00584 0.00046 C00X 1 0.051457 0.476652 0.236285 11.00000 0.04176 0.04284 = 0.02147 0.00139 0.00295 0.00019 C00Y 1 0.130533 0.236020 0.246192 11.00000 0.04131 0.03612 = 0.03218 -0.00487 -0.00292 -0.00275 C00Z 1 0.117468 0.723824 0.367408 11.00000 0.02602 0.04826 = 0.06074 -0.00560 0.00402 0.00055 AFIX 43 H00Z 2 0.095028 0.765648 0.366452 11.00000 -1.20000 AFIX 0 C010 1 -0.014101 0.467547 0.237081 11.00000 0.03076 0.05533 = 0.03723 -0.00357 -0.01167 0.01382 C011 1 0.383718 0.685218 0.308139 11.00000 0.03264 0.05189 = 0.03382 0.01334 -0.00448 -0.00896 AFIX 43 H011 2 0.408344 0.682347 0.339398 11.00000 -1.20000 AFIX 0 C012 1 0.166867 0.449574 0.491928 11.00000 0.03101 0.03560 = 0.02774 -0.00522 0.00525 -0.00084 AFIX 43 H012 2 0.173985 0.458172 0.528238 11.00000 -1.20000 AFIX 0 C013 1 0.271686 0.783471 0.148703 11.00000 0.03813 0.05622 = 0.04421 0.00157 0.00433 0.00680 AFIX 137 H01A 2 0.310004 0.789352 0.127674 11.00000 -1.50000 H01B 2 0.273283 0.813976 0.179151 11.00000 -1.50000 H01C 2 0.234490 0.794286 0.127160 11.00000 -1.50000 AFIX 0 C014 1 0.448149 0.455509 0.332443 11.00000 0.03553 0.04002 = 0.02872 0.00060 -0.00733 0.01192 C015 1 0.304292 0.604827 0.451656 11.00000 0.01771 0.04144 = 0.04136 -0.00004 -0.00387 -0.00451 C016 1 0.317219 0.607606 0.398114 11.00000 0.02321 0.05292 = 0.04204 0.00746 -0.00536 -0.00801 C017 1 0.315292 0.256660 0.393378 11.00000 0.04046 0.04322 = 0.02693 -0.01072 0.00098 -0.00457 C018 1 0.182815 0.378173 0.413594 11.00000 0.02063 0.04577 = 0.02941 -0.00356 0.00211 -0.00113 C019 1 0.048597 0.510572 0.327828 11.00000 0.02424 0.05065 = 0.03027 0.00387 0.00018 -0.00292 C01A 1 0.143509 0.427015 0.385663 11.00000 0.02930 0.05231 = 0.03411 0.00138 0.00417 -0.00299 AFIX 43 H01D 2 0.134902 0.418783 0.349520 11.00000 -1.20000 AFIX 0 C01B 1 0.181931 0.291193 0.336706 11.00000 0.03195 0.04092 = 0.03365 -0.00445 -0.00031 0.00080 C01C 1 0.308582 0.699491 0.217852 11.00000 0.02478 0.03976 = 0.05083 0.00409 0.00747 0.00405 C01D 1 0.118473 0.483179 0.407615 11.00000 0.01948 0.04465 = 0.03239 -0.00130 0.00645 -0.00596 C01E 1 0.375928 0.710329 0.216590 11.00000 0.02701 0.04604 = 0.03707 0.00845 -0.00946 0.00109 C01F 1 0.512785 0.457849 0.328780 11.00000 0.02536 0.04521 = 0.05223 0.00362 -0.00626 0.00104 AFIX 43 H01F 2 0.537899 0.456730 0.359838 11.00000 -1.20000 AFIX 0 C01G 1 0.238336 0.239662 0.200228 11.00000 0.03063 0.04593 = 0.03285 0.00095 -0.00586 -0.00007 C01H 1 0.192362 0.393631 0.466675 11.00000 0.02929 0.04787 = 0.04893 0.00127 -0.00705 -0.00616 C01I 1 0.454717 0.415521 0.564719 11.00000 0.04353 0.05805 = 0.04542 0.01582 0.00696 0.00714 AFIX 137 H01E 2 0.472611 0.380503 0.541767 11.00000 -1.50000 H01G 2 0.417654 0.397181 0.582834 11.00000 -1.50000 H01H 2 0.486485 0.429477 0.590735 11.00000 -1.50000 AFIX 0 C01J 1 0.282823 0.149372 0.359397 11.00000 0.04921 0.03840 = 0.03920 0.00590 0.00462 -0.00685 C01K 1 0.486613 0.706911 0.258349 11.00000 0.02946 0.05406 = 0.04736 -0.00315 -0.00009 -0.00598 C01L 1 -0.049299 0.481483 0.283440 11.00000 0.01514 0.04316 = 0.04723 -0.00813 0.00308 -0.00386 C01M 1 0.319319 0.673610 0.310676 11.00000 0.03189 0.04421 = 0.03920 -0.00142 0.00073 -0.00289 C01N 1 0.017582 0.231013 0.288875 11.00000 0.03874 0.05439 = 0.03208 -0.00767 -0.00287 -0.01406 C01O 1 0.089205 0.464626 0.184389 11.00000 0.03595 0.06059 = 0.04046 -0.01251 0.00673 0.00598 C01P 1 0.381082 0.255050 0.395320 11.00000 0.02588 0.04760 = 0.03352 -0.00795 -0.00159 0.00715 AFIX 43 H01P 2 0.403277 0.213199 0.398043 11.00000 -1.20000 AFIX 0 C01Q 1 0.413449 0.701055 0.260771 11.00000 0.03540 0.03858 = 0.03664 0.00721 0.00095 0.00009 C01R 1 0.327339 0.467921 0.200684 11.00000 0.03810 0.07210 = 0.02662 0.00406 -0.01613 -0.01223 AFIX 137 H01I 2 0.319711 0.508890 0.221649 11.00000 -1.50000 H01J 2 0.316553 0.427597 0.221425 11.00000 -1.50000 H01K 2 0.301067 0.469240 0.168855 11.00000 -1.50000 AFIX 0 C01S 1 -0.014239 0.271355 0.246296 11.00000 0.02731 0.05727 = 0.05828 -0.01753 0.00309 0.01094 AFIX 137 H01L 2 -0.015575 0.319396 0.256452 11.00000 -1.50000 H01M 2 -0.057422 0.254514 0.241109 11.00000 -1.50000 H01N 2 0.009481 0.266522 0.213497 11.00000 -1.50000 AFIX 0 C01T 1 0.411454 0.457322 0.285384 11.00000 0.02069 0.05102 = 0.02545 0.00442 -0.00442 0.00111 AFIX 43 H01T 2 0.366685 0.455939 0.287969 11.00000 -1.20000 AFIX 0 C01U 1 0.368555 0.506528 0.461137 11.00000 0.01956 0.04785 = 0.03394 0.01053 -0.00828 -0.00866 C01V 1 0.216823 0.662796 0.364997 11.00000 0.02552 0.04064 = 0.04624 0.00573 0.00055 0.00350 C01W 1 0.281910 0.681852 0.266570 11.00000 0.02797 0.03777 = 0.04176 0.00027 0.00223 0.00069 AFIX 43 H01W 2 0.237506 0.675531 0.269115 11.00000 -1.20000 AFIX 0 C01X 1 0.419847 0.445920 0.386116 11.00000 0.02039 0.03978 = 0.03352 0.01059 -0.00977 0.00148 AFIX 13 H01X 2 0.456387 0.440383 0.410840 11.00000 -1.20000 AFIX 0 C01Y 1 0.306602 0.257087 0.212354 11.00000 0.02742 0.06237 = 0.04959 -0.01814 0.01837 0.00024 AFIX 137 H01O 2 0.332630 0.247886 0.181379 11.00000 -1.50000 H01Q 2 0.321521 0.229322 0.241908 11.00000 -1.50000 H01R 2 0.309828 0.305330 0.221621 11.00000 -1.50000 AFIX 0 C01Z 1 0.316415 0.377734 0.386263 11.00000 0.01731 0.05446 = 0.02490 -0.00347 -0.00078 0.00437 AFIX 43 H01Z 2 0.293997 0.419298 0.382383 11.00000 -1.20000 AFIX 0 C20 1 0.315699 0.300389 0.537901 11.00000 0.02713 0.10018 = 0.03798 0.02885 0.00750 0.00399 AFIX 137 H2A 2 0.291252 0.263601 0.553993 11.00000 -1.50000 H2B 2 0.350555 0.313267 0.561389 11.00000 -1.50000 H2C 2 0.332798 0.284911 0.504211 11.00000 -1.50000 AFIX 0 C21 1 0.282432 0.315862 0.389687 11.00000 0.02587 0.04520 = 0.03367 -0.00396 0.00087 -0.01333 C22 1 0.218241 0.278925 0.293155 11.00000 0.03168 0.03772 = 0.04224 -0.00039 0.00145 0.00824 AFIX 43 H22 2 0.261778 0.290552 0.295102 11.00000 -1.20000 AFIX 0 O19 3 0.219527 0.783446 0.365574 11.00000 0.02415 0.05606 = 0.23735 0.03348 0.01083 0.00885 C024 1 0.091110 0.246644 0.289190 11.00000 0.02921 0.05017 = 0.04249 -0.01644 0.00270 -0.00318 C025 1 0.118834 0.274993 0.334582 11.00000 0.02893 0.06276 = 0.03068 -0.00850 0.00460 -0.01258 AFIX 43 H025 2 0.093232 0.283129 0.364524 11.00000 -1.20000 AFIX 0 C026 1 -0.005150 0.689864 0.420116 11.00000 0.03187 0.04166 = 0.03936 0.00177 -0.00564 0.01128 C027 1 0.183054 0.605006 0.367918 11.00000 0.02115 0.05213 = 0.03201 0.00844 0.00630 0.01462 AFIX 43 H027 2 0.206046 0.563517 0.367735 11.00000 -1.20000 AFIX 0 C028 1 0.196246 0.250862 0.246535 11.00000 0.04391 0.03201 = 0.03800 -0.00397 -0.01337 0.00333 C029 1 0.239099 0.160460 0.185538 11.00000 0.05432 0.04329 = 0.04870 -0.01185 0.00875 -0.00418 AFIX 137 H02D 2 0.196821 0.146458 0.173925 11.00000 -1.50000 H02E 2 0.251513 0.133924 0.216527 11.00000 -1.50000 H02F 2 0.269431 0.152549 0.157176 11.00000 -1.50000 AFIX 0 C02A 1 -0.016836 0.501298 0.328997 11.00000 0.01994 0.07303 = 0.02560 0.00652 0.00715 0.00744 AFIX 43 H02G 2 -0.039336 0.508451 0.360764 11.00000 -1.20000 AFIX 0 C02B 1 0.396660 0.464875 0.185363 11.00000 0.02778 0.05492 = 0.02887 0.00355 0.00732 0.01542 C02C 1 0.115488 0.600201 0.371285 11.00000 0.02910 0.04823 = 0.02989 -0.00197 0.00235 0.01010 C02D 1 -0.075696 0.678362 0.423036 11.00000 0.03044 0.07561 = 0.05125 -0.00348 0.00865 0.01307 AFIX 137 H02H 2 -0.095021 0.688645 0.388850 11.00000 -1.50000 H02I 2 -0.093773 0.708166 0.449941 11.00000 -1.50000 H02J 2 -0.084033 0.630818 0.432211 11.00000 -1.50000 AFIX 0 C02E 1 0.008990 0.151686 0.281105 11.00000 0.03937 0.05328 = 0.05388 -0.01722 0.00989 -0.00773 AFIX 137 H02K 2 0.031764 0.137135 0.249577 11.00000 -1.50000 H02L 2 -0.036042 0.141107 0.277054 11.00000 -1.50000 H02M 2 0.025930 0.127707 0.311875 11.00000 -1.50000 AFIX 0 C02F 1 0.082887 0.391140 0.165707 11.00000 0.04043 0.07501 = 0.03982 -0.00269 -0.00281 0.00227 AFIX 137 H02N 2 0.038139 0.380381 0.160021 11.00000 -1.50000 H02O 2 0.100495 0.360532 0.192425 11.00000 -1.50000 H02P 2 0.105972 0.385349 0.132686 11.00000 -1.50000 AFIX 0 C02G 1 0.380701 0.502216 0.408066 11.00000 0.01979 0.04522 = 0.03364 -0.00658 -0.00360 -0.00502 C02H 1 0.576000 0.310844 0.441545 11.00000 0.04385 AFIX 137 H02Q 2 0.592630 0.284909 0.411753 11.00000 -1.50000 H02R 2 0.593971 0.293060 0.474365 11.00000 -1.50000 H02S 2 0.587541 0.358833 0.437682 11.00000 -1.50000 AFIX 0 C02I 1 0.210597 0.314612 0.389446 11.00000 0.02502 0.04637 = 0.04182 -0.01044 -0.00736 0.00646 AFIX 13 H02T 2 0.199444 0.277573 0.414694 11.00000 -1.20000 AFIX 0 C02J 1 0.516887 0.688750 0.311365 11.00000 0.03131 0.08238 = 0.05833 0.02290 -0.01127 -0.01011 AFIX 137 H02U 2 0.497011 0.647569 0.325331 11.00000 -1.50000 H02V 2 0.510801 0.726360 0.336107 11.00000 -1.50000 H02W 2 0.562215 0.680705 0.306570 11.00000 -1.50000 AFIX 0 C02K 1 0.267403 0.709064 0.167812 11.00000 0.04302 0.07336 = 0.03954 0.00208 -0.00857 -0.00495 C02L 1 0.330028 0.554929 0.484131 11.00000 0.02343 0.05051 = 0.03306 -0.00426 -0.00524 0.00891 AFIX 43 H02X 2 0.321463 0.554111 0.520765 11.00000 -1.20000 AFIX 0 C02M 1 -0.152903 0.516509 0.241316 11.00000 0.03217 0.07568 = 0.06776 -0.01831 -0.01568 0.00620 AFIX 137 H02Y 2 -0.132595 0.504060 0.208122 11.00000 -1.20000 H02Z 2 -0.145252 0.564732 0.248662 11.00000 -1.20000 H02" 2 -0.198505 0.508366 0.238579 11.00000 -1.20000 AFIX 0 C02N 1 0.646511 0.462912 0.329366 11.00000 0.01957 0.08429 = 0.05428 0.00046 0.00597 -0.00318 AFIX 137 H010 2 0.692687 0.461528 0.326612 11.00000 -1.50000 H013 2 0.631825 0.423320 0.349264 11.00000 -1.50000 H014 2 0.633771 0.504627 0.347533 11.00000 -1.50000 AFIX 0 C02O 1 -0.124262 0.471656 0.287719 11.00000 0.00776 0.05294 = 0.07723 0.00706 -0.00451 -0.01185 C02P 1 0.040162 0.605433 0.550061 11.00000 0.04945 0.06427 = 0.05123 -0.00375 0.00854 0.02596 AFIX 137 H015 2 -0.006160 0.606241 0.549911 11.00000 -1.20000 H016 2 0.056149 0.642777 0.528350 11.00000 -1.20000 H017 2 0.055722 0.610720 0.586190 11.00000 -1.20000 AFIX 0 C02Q 1 0.505450 0.781271 0.247233 11.00000 0.04044 0.03852 = 0.05990 -0.00459 -0.00340 -0.00353 AFIX 137 H018 2 0.551560 0.785668 0.248977 11.00000 -1.50000 H019 2 0.486185 0.811071 0.273560 11.00000 -1.50000 H020 2 0.490576 0.794322 0.212100 11.00000 -1.50000 AFIX 0 C02R 1 0.068431 0.513199 0.139242 11.00000 0.07275 0.08068 = 0.03689 -0.00401 0.00835 0.02804 AFIX 137 H01S 2 0.098934 0.510463 0.110432 11.00000 -1.50000 H01U 2 0.066758 0.559954 0.152482 11.00000 -1.50000 H01V 2 0.026512 0.499786 0.126364 11.00000 -1.50000 AFIX 0 C02S 1 0.407545 0.403677 0.150122 11.00000 0.05695 0.06652 = 0.04329 -0.00240 -0.01888 -0.01067 AFIX 137 H02A 2 0.375527 0.402970 0.122148 11.00000 -1.50000 H02B 2 0.404426 0.361943 0.171003 11.00000 -1.50000 H02C 2 0.449706 0.406630 0.134477 11.00000 -1.50000 AFIX 0 C02T 1 0.617220 0.461755 0.274207 11.00000 0.02769 0.04788 = 0.05802 -0.01036 0.00706 -0.00072 C02U 1 0.197666 0.697830 0.180408 11.00000 0.04658 0.05977 = 0.07270 0.01949 -0.01208 -0.01317 AFIX 137 H023 2 0.174612 0.686719 0.148014 11.00000 -1.50000 H024 2 0.180034 0.739323 0.195834 11.00000 -1.50000 H026 2 0.193600 0.660240 0.205461 11.00000 -1.50000 AFIX 0 C02V 1 0.160685 0.476432 0.193637 11.00000 0.05143 0.06344 = 0.04414 -0.00655 0.02338 -0.00853 AFIX 137 H028 2 0.184500 0.458262 0.163809 11.00000 -1.50000 H029 2 0.173942 0.453235 0.225964 11.00000 -1.50000 H030 2 0.168903 0.525278 0.196997 11.00000 -1.50000 AFIX 0 C02W 1 0.284721 0.662437 0.125280 11.00000 0.04557 0.06791 = 0.04487 -0.00400 -0.01461 -0.01677 AFIX 137 H031 2 0.265612 0.678032 0.092235 11.00000 -1.50000 H032 2 0.269309 0.616675 0.133467 11.00000 -1.50000 H033 2 0.330819 0.661431 0.121704 11.00000 -1.50000 AFIX 0 C02X 1 0.639967 0.397744 0.246593 11.00000 0.03117 0.07220 = 0.06906 -0.00323 0.00118 0.00801 AFIX 137 H034 2 0.611727 0.387404 0.216997 11.00000 -1.50000 H035 2 0.639861 0.359661 0.271443 11.00000 -1.50000 H036 2 0.682972 0.404919 0.233545 11.00000 -1.50000 AFIX 0 C02Y 1 0.288469 0.665026 0.366960 11.00000 0.02924 0.06636 = 0.05665 0.00193 0.01364 -0.00704 AFIX 13 H037 2 0.299403 0.707426 0.386705 11.00000 -1.20000 AFIX 0 C02Z 1 0.410286 0.531486 0.152623 11.00000 0.03230 0.09604 = 0.04823 0.03056 -0.00947 -0.00946 AFIX 137 H038 2 0.454073 0.530799 0.140216 11.00000 -1.50000 H039 2 0.403773 0.571455 0.174962 11.00000 -1.50000 H03A 2 0.381466 0.533532 0.122378 11.00000 -1.50000 AFIX 0 C030 1 0.080060 0.500555 0.280571 11.00000 0.03198 0.05602 = 0.04437 0.01337 -0.00026 0.00243 AFIX 43 H03B 2 0.123873 0.510965 0.279150 11.00000 -1.20000 AFIX 0 C031 1 0.232803 0.099622 0.366133 11.00000 0.10317 0.04648 = 0.06004 -0.01294 0.01072 -0.01868 AFIX 137 H03C 2 0.203831 0.101678 0.335988 11.00000 -1.50000 H03D 2 0.209540 0.109584 0.398466 11.00000 -1.50000 H03E 2 0.251278 0.054025 0.368490 11.00000 -1.50000 AFIX 0 C032 1 -0.011351 0.247665 0.341861 11.00000 0.03134 0.07368 = 0.05839 -0.02771 0.00935 -0.00699 AFIX 137 H03F 2 -0.015127 0.297088 0.345594 11.00000 -1.50000 H03G 2 0.015751 0.229764 0.369989 11.00000 -1.50000 H03H 2 -0.053353 0.226892 0.344200 11.00000 -1.50000 AFIX 0 C033 1 0.514598 0.658881 0.216133 11.00000 0.03643 0.05782 = 0.07372 0.01551 0.00045 -0.00321 AFIX 137 H03I 2 0.494308 0.667943 0.182124 11.00000 -1.50000 H03J 2 0.506990 0.611525 0.226277 11.00000 -1.50000 H03K 2 0.560193 0.666802 0.213301 11.00000 -1.50000 AFIX 0 C034 1 0.641644 0.523224 0.245816 11.00000 0.03793 0.08910 = 0.06688 0.00289 0.00142 -0.02503 AFIX 137 H03L 2 0.687411 0.518948 0.241008 11.00000 -1.50000 H03M 2 0.632578 0.564075 0.266517 11.00000 -1.50000 H03N 2 0.620889 0.526780 0.211390 11.00000 -1.50000 AFIX 0 C035 1 0.182177 0.725044 0.364757 11.00000 0.03741 0.08230 = 0.04938 0.01764 -0.00596 -0.00909 C036 1 -0.147561 0.497149 0.337113 11.00000 0.01857 0.10941 = 0.08593 0.03122 -0.00237 0.00863 AFIX 137 H03O 2 -0.128270 0.541441 0.344538 11.00000 -1.50000 H03P 2 -0.136654 0.465169 0.365281 11.00000 -1.50000 H03Q 2 -0.193601 0.502168 0.335100 11.00000 -1.50000 AFIX 0 C037 1 0.224810 0.651642 0.512002 11.00000 0.02837 0.06669 = 0.05329 -0.01588 -0.00350 0.00226 C038 1 0.184159 0.713538 0.514775 11.00000 0.05102 0.06504 = 0.05443 -0.01915 -0.01349 0.00698 AFIX 137 H03R 2 0.210687 0.753543 0.521267 11.00000 -1.50000 H03S 2 0.153733 0.708503 0.543456 11.00000 -1.50000 H03T 2 0.161363 0.719214 0.481425 11.00000 -1.50000 AFIX 0 C03B 1 0.249163 0.896965 0.368781 11.00000 0.08611 0.05959 = 0.06894 0.01476 -0.00199 0.00539 AFIX 137 H03U 2 0.284750 0.880124 0.389878 11.00000 -1.20000 H03V 2 0.227883 0.933730 0.387755 11.00000 -1.20000 H03W 2 0.264816 0.914173 0.335100 11.00000 -1.20000 AFIX 0 C03Y 1 0.205639 0.843021 0.359497 11.00000 0.11545 C03G 1 -0.141642 0.396850 0.282161 11.00000 0.03498 0.08758 = 0.18195 0.00584 0.00863 -0.00145 AFIX 137 H03Z 2 -0.136338 0.382734 0.245486 11.00000 -1.50000 H03X 2 -0.185751 0.390210 0.292595 11.00000 -1.50000 H03Y 2 -0.114020 0.369469 0.304825 11.00000 -1.50000 REM ##### REM ##### AFIX 0 HKLF 4 REM shelxt_a.res in P2(1)/c REM R1 = 0.2119 for 9934 Fo > 4sig(Fo) and 0.2832 for all 15528 data REM 1205 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.101, deepest hole -0.834, 1-sigma level 0.165 Q1 1 0.0484 0.1096 0.4334 11.00000 0.05 1.10 Q2 1 -0.1271 0.1184 0.4708 11.00000 0.05 0.95 Q3 1 0.1173 -0.0567 0.4913 11.00000 0.05 0.86 Q4 1 -0.0073 0.1165 0.4749 11.00000 0.05 0.81 Q5 1 -0.0199 0.0959 0.5421 11.00000 0.05 0.79 Q6 1 -0.0420 0.1616 0.4965 11.00000 0.05 0.79 Q7 1 0.1831 -0.0095 0.5008 11.00000 0.05 0.77 Q8 1 0.2386 0.3064 0.1928 11.00000 0.05 0.73 Q9 1 0.0168 0.4476 0.1904 11.00000 0.05 0.69 Q10 1 0.2459 -0.0422 0.5063 11.00000 0.05 0.68 Q11 1 0.4196 0.0931 0.4754 11.00000 0.05 0.63 Q12 1 0.2299 0.8043 0.4323 11.00000 0.05 0.62 Q13 1 0.0759 0.1346 0.5362 11.00000 0.05 0.62 Q14 1 0.5461 0.1217 0.4967 11.00000 0.05 0.62 Q15 1 0.1456 0.8791 0.3582 11.00000 0.05 0.62 Q16 1 0.3402 0.7176 0.1603 11.00000 0.05 0.61 Q17 1 -0.1540 0.4026 0.2112 11.00000 0.05 0.60 Q18 1 0.4120 0.2248 0.5365 11.00000 0.05 0.59 Q19 1 0.1400 0.2157 0.4604 11.00000 0.05 0.59 Q20 1 0.6195 0.5386 0.3121 11.00000 0.05 0.59 Q21 1 0.3721 0.0527 0.4938 11.00000 0.05 0.58 Q22 1 0.0843 0.1345 0.5081 11.00000 0.05 0.58 Q23 1 0.0496 0.5403 0.0925 11.00000 0.05 0.58 Q24 1 0.2594 0.2341 0.3427 11.00000 0.05 0.57 Q25 1 -0.1314 0.4296 0.2273 11.00000 0.05 0.57 Q26 1 -0.0864 0.4221 0.2832 11.00000 0.05 0.57 Q27 1 0.1014 0.6916 0.4118 11.00000 0.05 0.57 Q28 1 -0.0686 0.1027 0.5701 11.00000 0.05 0.56 Q29 1 0.1991 0.0445 0.5801 11.00000 0.05 0.56 Q30 1 0.4710 0.4540 0.1847 11.00000 0.05 0.56 Q31 1 -0.1307 0.5571 0.2368 11.00000 0.05 0.56 Q32 1 0.4874 0.1745 0.4866 11.00000 0.05 0.55 Q33 1 0.3200 0.3514 0.0918 11.00000 0.05 0.55 Q34 1 0.2586 -0.0487 0.5978 11.00000 0.05 0.55 Q35 1 0.4682 0.1747 0.5588 11.00000 0.05 0.55 Q36 1 -0.1604 0.4593 0.4345 11.00000 0.05 0.54 Q37 1 0.1964 0.7425 0.2171 11.00000 0.05 0.54 Q38 1 0.3068 0.2864 0.3546 11.00000 0.05 0.54 Q39 1 0.2167 0.8308 0.3878 11.00000 0.05 0.54 Q40 1 -0.0615 0.4437 0.3214 11.00000 0.05 0.54 Q41 1 0.3083 0.0574 0.5191 11.00000 0.05 0.54 Q42 1 0.6373 0.1502 0.5105 11.00000 0.05 0.53 Q43 1 0.4874 0.0935 0.5533 11.00000 0.05 0.53 Q44 1 0.4487 0.0578 0.4433 11.00000 0.05 0.53 Q45 1 0.1755 0.8325 0.3099 11.00000 0.05 0.53 Q46 1 -0.0570 0.0914 0.5029 11.00000 0.05 0.53 Q47 1 0.5663 0.1457 0.4613 11.00000 0.05 0.52 Q48 1 0.1981 0.7539 0.4103 11.00000 0.05 0.52 Q49 1 0.2405 0.6900 0.1171 11.00000 0.05 0.51 Q50 1 0.2889 0.7714 0.2698 11.00000 0.05 0.51 Q51 1 0.1867 0.2955 0.4391 11.00000 0.05 0.51 Q52 1 0.4504 0.4478 0.1479 11.00000 0.05 0.51 Q53 1 0.0908 0.0609 0.4664 11.00000 0.05 0.51 Q54 1 0.2291 0.3046 0.4732 11.00000 0.05 0.50 Q55 1 0.3115 0.7351 0.2522 11.00000 0.05 0.50 Q56 1 0.1095 0.0497 0.5067 11.00000 0.05 0.49 Q57 1 0.1104 0.5240 0.5168 11.00000 0.05 0.49 Q58 1 0.4848 0.3469 0.3582 11.00000 0.05 0.49 Q59 1 0.5109 0.1751 0.5342 11.00000 0.05 0.49 Q60 1 0.2528 0.7635 0.2017 11.00000 0.05 0.49 Q61 1 0.3567 0.4014 0.0889 11.00000 0.05 0.48 Q62 1 0.3492 0.1213 0.5007 11.00000 0.05 0.48 Q63 1 0.2589 0.7489 0.2141 11.00000 0.05 0.48 Q64 1 -0.0367 0.2217 0.4443 11.00000 0.05 0.48 Q65 1 0.2598 0.6358 0.2794 11.00000 0.05 0.47 Q66 1 0.0161 0.4880 0.2825 11.00000 0.05 0.47 Q67 1 0.3515 0.2336 0.3398 11.00000 0.05 0.46 Q68 1 0.2166 0.3233 0.1468 11.00000 0.05 0.46 Q69 1 0.2678 -0.0496 0.5748 11.00000 0.05 0.46 Q70 1 0.2481 0.7368 0.2452 11.00000 0.05 0.46 Q71 1 0.4105 0.5498 0.1903 11.00000 0.05 0.46 Q72 1 0.5289 0.0366 0.4591 11.00000 0.05 0.46 Q73 1 0.6924 0.1517 0.4939 11.00000 0.05 0.46 Q74 1 -0.0588 0.1678 0.4493 11.00000 0.05 0.45 Q75 1 0.4427 0.1198 0.4538 11.00000 0.05 0.45 Q76 1 0.6146 0.3166 0.2730 11.00000 0.05 0.45 Q77 1 0.2768 0.3252 0.4981 11.00000 0.05 0.45 Q78 1 0.2477 0.3095 0.1257 11.00000 0.05 0.45 Q79 1 0.4039 0.3492 0.3631 11.00000 0.05 0.45 Q80 1 0.3614 0.7410 0.2510 11.00000 0.05 0.45 Q81 1 0.4930 0.3996 0.2085 11.00000 0.05 0.45 Q82 1 0.0988 0.6459 0.1368 11.00000 0.05 0.45 Q83 1 0.2612 0.1826 0.2736 11.00000 0.05 0.44 Q84 1 0.3316 0.1917 0.3271 11.00000 0.05 0.44 Q85 1 0.5066 0.7491 0.3298 11.00000 0.05 0.44 Q86 1 0.3117 0.3560 0.4832 11.00000 0.05 0.44 Q87 1 -0.1189 0.0220 0.5578 11.00000 0.05 0.44 Q88 1 0.0132 0.2721 0.2769 11.00000 0.05 0.43 Q89 1 0.2399 0.1218 0.4423 11.00000 0.05 0.43 Q90 1 -0.0161 0.1849 0.2382 11.00000 0.05 0.43 Q91 1 0.2008 0.4478 0.1481 11.00000 0.05 0.43 Q92 1 0.5156 0.3690 0.1427 11.00000 0.05 0.43 Q93 1 0.1792 0.7029 0.2896 11.00000 0.05 0.43 Q94 1 0.6566 0.5632 0.2879 11.00000 0.05 0.43 Q95 1 -0.0268 0.4057 0.2622 11.00000 0.05 0.43 Q96 1 0.1356 0.1263 0.4909 11.00000 0.05 0.43 Q97 1 0.3183 0.7854 0.0820 11.00000 0.05 0.43 Q98 1 0.4358 0.3798 0.1148 11.00000 0.05 0.43 Q99 1 0.2413 0.6059 0.0952 11.00000 0.05 0.43 Q100 1 0.6106 0.5451 0.3677 11.00000 0.05 0.43 Q101 1 0.1071 0.5128 0.1637 11.00000 0.05 0.43 Q102 1 0.3512 -0.0556 0.5000 11.00000 0.05 0.43 Q103 1 0.0576 0.6969 0.3506 11.00000 0.05 0.43 Q104 1 -0.0068 0.4870 0.0769 11.00000 0.05 0.43 Q105 1 0.2241 0.0949 0.4703 11.00000 0.05 0.42 Q106 1 0.1973 0.7843 0.1904 11.00000 0.05 0.42 Q107 1 0.6111 0.6207 0.3449 11.00000 0.05 0.42 Q108 1 -0.0161 0.3101 0.3159 11.00000 0.05 0.42 Q109 1 0.7284 0.1626 0.5089 11.00000 0.05 0.42 Q110 1 -0.1821 0.3524 0.2299 11.00000 0.05 0.42 Q111 1 0.1512 0.2713 0.2838 11.00000 0.05 0.42 Q112 1 0.3914 0.5673 0.2798 11.00000 0.05 0.42 Q113 1 0.5560 0.5150 0.2906 11.00000 0.05 0.42 Q114 1 0.3104 0.2293 0.3537 11.00000 0.05 0.42 Q115 1 0.2316 0.2008 0.1392 11.00000 0.05 0.42 Q116 1 -0.0595 0.0455 0.5387 11.00000 0.05 0.42 Q117 1 0.1330 0.6045 0.5214 11.00000 0.05 0.42 Q118 1 0.4539 0.3119 0.4542 11.00000 0.05 0.41 Q119 1 0.2880 0.6411 0.2905 11.00000 0.05 0.41 Q120 1 0.2826 0.7235 0.1346 11.00000 0.05 0.41 Q121 1 0.3096 0.1372 0.1063 11.00000 0.05 0.41 Q122 1 0.4997 0.4609 0.5643 11.00000 0.05 0.41 Q123 1 0.0455 0.5131 0.2023 11.00000 0.05 0.41 Q124 1 -0.1214 0.2665 0.3681 11.00000 0.05 0.41 Q125 1 0.1318 0.4763 0.0820 11.00000 0.05 0.41 Q126 1 0.0574 0.5523 0.3498 11.00000 0.05 0.41 Q127 1 0.2842 0.3900 0.5070 11.00000 0.05 0.41 Q128 1 0.2391 0.0302 0.4997 11.00000 0.05 0.41 Q129 1 0.6007 0.0667 0.5493 11.00000 0.05 0.41 Q130 1 0.1927 0.3227 0.1879 11.00000 0.05 0.41 Q131 1 0.5332 0.4848 0.2976 11.00000 0.05 0.41 Q132 1 -0.2111 0.5591 0.2423 11.00000 0.05 0.41 Q133 1 0.1932 0.2231 0.2066 11.00000 0.05 0.41 Q134 1 0.5621 0.0929 0.5667 11.00000 0.05 0.40 Q135 1 0.4287 0.1253 0.5456 11.00000 0.05 0.40 Q136 1 -0.1989 0.3596 0.2373 11.00000 0.05 0.40 Q137 1 -0.0932 0.2048 0.3958 11.00000 0.05 0.40 Q138 1 0.3728 0.5018 0.1900 11.00000 0.05 0.40 Q139 1 0.3543 0.1057 0.3183 11.00000 0.05 0.40 Q140 1 0.3292 0.0536 0.4625 11.00000 0.05 0.40 Q141 1 0.7119 0.5456 0.3085 11.00000 0.05 0.40 Q142 1 0.6316 0.6440 0.2582 11.00000 0.05 0.39 Q143 1 0.0070 0.1770 0.4227 11.00000 0.05 0.39 Q144 1 0.4284 0.4865 0.1954 11.00000 0.05 0.39 Q145 1 0.4130 0.0788 0.5266 11.00000 0.05 0.39 Q146 1 -0.1127 0.6898 0.4557 11.00000 0.05 0.39 Q147 1 0.2666 0.3576 0.1481 11.00000 0.05 0.39 Q148 1 0.3176 0.0486 0.4187 11.00000 0.05 0.39 Q149 1 0.3103 0.2021 0.1302 11.00000 0.05 0.39 Q150 1 0.1286 0.4664 0.4952 11.00000 0.05 0.39 Q151 1 0.0387 0.6845 0.4135 11.00000 0.05 0.39 Q152 1 0.3094 0.4365 0.6122 11.00000 0.05 0.39 Q153 1 -0.0837 0.3535 0.2634 11.00000 0.05 0.39 Q154 1 0.2200 0.6902 0.4204 11.00000 0.05 0.39 Q155 1 0.1332 0.3502 0.1977 11.00000 0.05 0.39 Q156 1 0.0151 0.5513 0.4233 11.00000 0.05 0.39 Q157 1 0.2995 0.6389 0.3374 11.00000 0.05 0.39 Q158 1 -0.0272 0.4911 0.2027 11.00000 0.05 0.39 Q159 1 0.3069 0.2440 0.1598 11.00000 0.05 0.39 Q160 1 0.2920 0.3369 0.3414 11.00000 0.05 0.39 Q161 1 0.2916 0.1046 0.5916 11.00000 0.05 0.39 Q162 1 0.3070 0.6445 0.4127 11.00000 0.05 0.39 Q163 1 0.1887 0.6322 0.4080 11.00000 0.05 0.38 Q164 1 0.6808 0.5444 0.3802 11.00000 0.05 0.38 Q165 1 0.3202 0.2086 0.2505 11.00000 0.05 0.38 Q166 1 0.3968 0.5363 0.0684 11.00000 0.05 0.38 Q167 1 0.2785 0.5810 0.2173 11.00000 0.05 0.38 Q168 1 0.2626 0.8413 0.2260 11.00000 0.05 0.38 Q169 1 0.3309 0.7656 0.1067 11.00000 0.05 0.38 Q170 1 -0.0008 0.7469 0.4229 11.00000 0.05 0.38 Q171 1 -0.2320 0.5140 0.2533 11.00000 0.05 0.38 Q172 1 0.1335 0.4497 0.1400 11.00000 0.05 0.38 Q173 1 0.5074 0.7345 0.3605 11.00000 0.05 0.38 Q174 1 0.3431 0.4723 0.5272 11.00000 0.05 0.38 Q175 1 0.2927 0.2839 0.1728 11.00000 0.05 0.38 Q176 1 0.2982 0.3205 0.3487 11.00000 0.05 0.38 Q177 1 0.2612 0.2022 0.1664 11.00000 0.05 0.38 Q178 1 -0.0590 0.5293 0.1499 11.00000 0.05 0.38 Q179 1 0.6170 0.1705 0.5605 11.00000 0.05 0.38 Q180 1 0.1509 0.5039 0.1511 11.00000 0.05 0.38 Q181 1 0.5732 0.0827 0.5631 11.00000 0.05 0.37 Q182 1 0.3601 0.4202 0.5994 11.00000 0.05 0.37 Q183 1 -0.0754 0.5175 0.2474 11.00000 0.05 0.37 Q184 1 0.2437 0.1948 0.3325 11.00000 0.05 0.37 Q185 1 0.1001 0.2561 0.3840 11.00000 0.05 0.37 Q186 1 0.1913 0.6343 0.2405 11.00000 0.05 0.37 Q187 1 0.2376 0.8369 0.2021 11.00000 0.05 0.37 Q188 1 0.1248 0.6339 0.4091 11.00000 0.05 0.37 Q189 1 0.4611 0.5017 0.5727 11.00000 0.05 0.37 Q190 1 0.4399 0.7139 0.3351 11.00000 0.05 0.37 Q191 1 0.0824 0.1850 0.3774 11.00000 0.05 0.37 Q192 1 0.1773 0.7821 0.5781 11.00000 0.05 0.37 Q193 1 -0.0775 0.3911 0.1713 11.00000 0.05 0.37 Q194 1 0.2962 0.0244 0.5895 11.00000 0.05 0.37 Q195 1 0.4950 0.1125 0.5126 11.00000 0.05 0.37 Q196 1 0.3621 0.0442 0.4238 11.00000 0.05 0.36 Q197 1 0.1444 0.5547 0.1600 11.00000 0.05 0.36 Q198 1 0.3374 0.2531 0.1524 11.00000 0.05 0.36 Q199 1 0.2158 0.5829 0.1726 11.00000 0.05 0.36 Q200 1 0.4732 0.8659 0.3095 11.00000 0.05 0.36 ; _shelx_res_checksum 91800 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O01 O -0.0799(10) 0.1420(11) 0.4557(8) 0.096(9) Uiso 0.60(3) 1 d . . P . . C1O C -0.0919(13) 0.1450(15) 0.5167(11) 0.083(9) Uiso 0.60(3) 1 d . . P . . O02 O -0.0542(14) 0.0646(15) 0.5503(11) 0.096(11) Uiso 0.43(3) 1 d . . P . . C2O C -0.0951(16) 0.0283(18) 0.5692(12) 0.062(10) Uiso 0.43(3) 1 d . . P . . O03 O 0.3212(12) 0.0272(14) 0.5044(9) 0.081(12) Uiso 0.41(4) 1 d . . P . . O04 O 0.1760(18) -0.061(2) 0.5107(14) 0.18(2) Uiso 0.55(6) 1 d . . P . . O20A O 0.1536(11) 0.8550(12) 0.3288(8) 0.084(4) Uiso 0.5 1 d . . P . . O20B O 0.1837(11) 0.8299(12) 0.4202(8) 0.084(4) Uiso 0.5 1 d . . P . . C01 C 0.1601(12) 0.1620(14) 0.5050(10) 0.080(8) Uiso 0.63(2) 1 d . . P . . H040 H 0.157990 0.184145 0.539875 0.096 Uiso 0.63(2) 1 calc R U P . . H041 H 0.192606 0.185537 0.483869 0.096 Uiso 0.63(2) 1 calc R U P . . C02 C 0.1780(15) 0.0863(16) 0.5116(12) 0.102(10) Uiso 0.63(2) 1 d . . P . . H042 H 0.145788 0.063435 0.533465 0.122 Uiso 0.63(2) 1 calc R U P . . H043 H 0.178080 0.064075 0.476644 0.122 Uiso 0.63(2) 1 calc R U P . . C03 C 0.0991(15) 0.1666(18) 0.4788(12) 0.105(10) Uiso 0.63(2) 1 d . . P . . H044 H 0.102466 0.144121 0.444094 0.126 Uiso 0.63(2) 1 calc R U P . . H045 H 0.089748 0.215218 0.472357 0.126 Uiso 0.63(2) 1 calc R U P . . C04 C 0.2399(12) 0.0782(13) 0.5360(9) 0.074(7) Uiso 0.63(2) 1 d . . P . . H04A H 0.241061 0.101772 0.570451 0.089 Uiso 0.63(2) 1 calc R U P . . H04B H 0.273028 0.097989 0.513323 0.089 Uiso 0.63(2) 1 calc R U P . . C05 C 0.0428(12) 0.1351(14) 0.5083(10) 0.078(8) Uiso 0.63(2) 1 d . . P . . H05A H 0.009976 0.121856 0.483017 0.116 Uiso 0.63(2) 1 calc R U P . . H05B H 0.025488 0.168586 0.532954 0.116 Uiso 0.63(2) 1 calc R U P . . H05C H 0.057057 0.094953 0.527852 0.116 Uiso 0.63(2) 1 calc R U P . . C06 C 0.2512(15) 0.0017(16) 0.5435(12) 0.106(10) Uiso 0.63(2) 1 d . . P . . H06A H 0.213294 -0.019316 0.558335 0.159 Uiso 0.63(2) 1 calc R U P . . H06B H 0.287037 -0.005225 0.567503 0.159 Uiso 0.63(2) 1 calc R U P . . H06C H 0.260617 -0.019145 0.509420 0.159 Uiso 0.63(2) 1 calc R U P . . C1 C 0.4022(7) 0.0483(8) 0.4212(6) 0.061(4) Uiso 0.933(18) 1 d . . P . . C2 C 0.4044(19) 0.072(2) 0.4716(15) 0.196(15) Uiso 0.933(18) 1 d . . P . . C3 C 0.4870(16) 0.1008(17) 0.4679(12) 0.156(11) Uiso 0.933(18) 1 d . . P . . C4A C 0.5673(7) 0.1204(8) 0.4726(5) 0.008(3) Uiso 0.466(9) 1 d . . P . . C4B C 0.5113(17) 0.1219(19) 0.5219(13) 0.081(10) Uiso 0.466(9) 1 d . . P . . C5 C 0.3974(8) 0.1447(9) 0.5049(6) 0.074(5) Uiso 0.933(18) 1 d . . P . . C6 C 0.5827(13) 0.1578(15) 0.5226(11) 0.134(9) Uiso 0.933(18) 1 d . . P . . C7 C 0.6552(7) 0.2020(7) 0.5315(5) 0.056(4) Uiso 0.933(18) 1 d . . P . . C8 C 0.5573(7) 0.1275(8) 0.5883(5) 0.059(4) Uiso 0.933(18) 1 d . . P . . C10 C 0.598(2) 0.192(2) 0.5777(17) 0.210(16) Uiso 0.933(18) 1 d . . P . . O1 O 0.1035(3) 0.5486(4) 0.4859(2) 0.0381(18) Uani 1 1 d . . . . . O2 O 0.4803(3) 0.3169(4) 0.3959(2) 0.0354(17) Uani 1 1 d . . . . . O3 O 0.2293(3) 0.3439(4) 0.4923(2) 0.0385(18) Uani 1 1 d . . . . . O4 O 0.0183(3) 0.6636(4) 0.3749(2) 0.0353(17) Uani 1 1 d . . . . . O5 O 0.3958(3) 0.4541(4) 0.4929(2) 0.0362(17) Uani 1 1 d . . . . . O6 O 0.2808(3) 0.1953(4) 0.3983(3) 0.0396(18) Uani 1 1 d . . . . . O7 O 0.2689(3) 0.6604(4) 0.4713(3) 0.0400(18) Uani 1 1 d . . . . . O8 O 0.5323(4) 0.4658(4) 0.1833(3) 0.048(2) Uani 1 1 d . . . . . H8O H 0.578896 0.461142 0.188516 0.073 Uiso 1 1 d R U . . . O9 O 0.4761(3) 0.2870(4) 0.4815(3) 0.049(2) Uani 1 1 d . . . . . O10 O 0.1063(3) 0.2071(4) 0.2006(3) 0.047(2) Uani 1 1 d . . . . . H10O H 0.114832 0.245590 0.161283 0.070 Uiso 1 1 d R U . . . O11 O 0.3998(3) 0.7290(4) 0.1687(3) 0.048(2) Uani 1 1 d . . . . . H11O H 0.396034 0.795141 0.191605 0.072 Uiso 1 1 d R U . . . O12 O 0.4501(3) 0.5323(5) 0.5395(3) 0.049(2) Uani 1 1 d . . . . . O13 O 0.0505(4) 0.4811(5) 0.5418(3) 0.053(2) Uani 1 1 d . . . . . O14 O -0.0452(3) 0.4451(4) 0.1916(3) 0.050(2) Uani 1 1 d . . . . . H14O H -0.094105 0.471673 0.198838 0.011(19) Uiso 1 1 d R . . . . O15 O 0.2210(4) 0.6011(5) 0.5386(3) 0.052(2) Uani 1 1 d . . . . . O16 O 0.3212(4) 0.1530(4) 0.3231(3) 0.057(2) Uani 1 1 d . . . . . O17 O 0.0263(4) 0.7145(5) 0.4548(3) 0.057(2) Uani 1 1 d . . . . . O18 O 0.2772(4) 0.4144(5) 0.5508(3) 0.052(2) Uani 1 1 d . . . . . C00J C 0.5072(5) 0.3045(6) 0.4428(4) 0.035(3) Uani 1 1 d . . . . . C00K C 0.5050(4) 0.4627(5) 0.2328(4) 0.033(2) Uani 1 1 d . . . . . C00L C 0.5437(5) 0.4621(6) 0.2768(4) 0.036(3) Uani 1 1 d . . . . . C00M C 0.4359(5) 0.4745(7) 0.5330(4) 0.036(3) Uani 1 1 d . . . . . C00N C 0.1307(4) 0.4917(6) 0.4612(3) 0.034(2) Uani 1 1 d . . . . . C00O C 0.0633(5) 0.5373(7) 0.5277(4) 0.040(3) Uani 1 1 d . . . . . C00P C 0.0794(4) 0.5361(5) 0.3793(4) 0.031(2) Uani 1 1 d . . . . . H00P H 0.043739 0.547697 0.403360 0.038 Uiso 1 1 calc R U . . . C00Q C 0.3543(4) 0.5556(6) 0.3763(4) 0.035(3) Uani 1 1 d . . . . . H00Q H 0.362195 0.555758 0.339502 0.042 Uiso 1 1 calc R U . . . C00R C 0.0852(4) 0.6664(6) 0.3713(4) 0.038(3) Uani 1 1 d . . . . . C00S C 0.3827(4) 0.3786(6) 0.3885(3) 0.030(2) Uani 1 1 d . . . . . C00T C 0.4136(4) 0.3174(6) 0.3931(3) 0.030(2) Uani 1 1 d . . . . . C00U C 0.4390(4) 0.4611(6) 0.2351(4) 0.034(2) Uani 1 1 d . . . . . C00V C 0.2189(5) 0.2812(6) 0.1526(4) 0.046(3) Uani 1 1 d . . . . . H00A H 0.248757 0.273219 0.123970 0.069 Uiso 1 1 calc R U . . . H00B H 0.218966 0.329630 0.161836 0.069 Uiso 1 1 calc R U . . . H00C H 0.176325 0.267763 0.141359 0.069 Uiso 1 1 calc R U . . . C00W C 0.2742(5) 0.3597(7) 0.5290(4) 0.041(3) Uani 1 1 d . . . . . C00X C 0.0515(5) 0.4767(6) 0.2363(3) 0.035(3) Uani 1 1 d . . . . . C00Y C 0.1305(5) 0.2360(6) 0.2462(4) 0.037(3) Uani 1 1 d . . . . . C00Z C 0.1175(5) 0.7238(7) 0.3674(4) 0.045(3) Uani 1 1 d . . . . . H00Z H 0.095028 0.765648 0.366452 0.054 Uiso 1 1 calc R U . . . C010 C -0.0141(5) 0.4675(6) 0.2371(4) 0.041(3) Uani 1 1 d . . . . . C011 C 0.3837(5) 0.6852(6) 0.3081(4) 0.039(3) Uani 1 1 d . . . . . H011 H 0.408344 0.682347 0.339398 0.047 Uiso 1 1 calc R U . . . C012 C 0.1669(4) 0.4496(5) 0.4919(4) 0.031(2) Uani 1 1 d . . . . . H012 H 0.173985 0.458172 0.528238 0.038 Uiso 1 1 calc R U . . . C013 C 0.2717(5) 0.7835(6) 0.1487(4) 0.046(3) Uani 1 1 d . . . . . H01A H 0.310004 0.789352 0.127674 0.069 Uiso 1 1 calc R U . . . H01B H 0.273283 0.813976 0.179151 0.069 Uiso 1 1 calc R U . . . H01C H 0.234490 0.794286 0.127160 0.069 Uiso 1 1 calc R U . . . C014 C 0.4481(5) 0.4555(6) 0.3324(4) 0.035(2) Uani 1 1 d . . . . . C015 C 0.3043(4) 0.6048(6) 0.4517(4) 0.034(2) Uani 1 1 d . . . . . C016 C 0.3172(5) 0.6076(6) 0.3981(4) 0.039(3) Uani 1 1 d . . . . . C017 C 0.3153(5) 0.2567(6) 0.3934(4) 0.037(3) Uani 1 1 d . . . . . C018 C 0.1828(4) 0.3782(6) 0.4136(4) 0.032(2) Uani 1 1 d . . . . . C019 C 0.0486(4) 0.5106(6) 0.3278(4) 0.035(3) Uani 1 1 d . . . . . C01A C 0.1435(5) 0.4270(6) 0.3857(4) 0.039(3) Uani 1 1 d . . . . . H01D H 0.134902 0.418783 0.349520 0.046 Uiso 1 1 calc R U . . . C01B C 0.1819(5) 0.2912(6) 0.3367(4) 0.036(2) Uani 1 1 d . . . . . C01C C 0.3086(5) 0.6995(6) 0.2179(4) 0.038(3) Uani 1 1 d . . . . . C01D C 0.1185(4) 0.4832(6) 0.4076(4) 0.032(2) Uani 1 1 d . . . . . C01E C 0.3759(5) 0.7103(6) 0.2166(4) 0.037(3) Uani 1 1 d . . . . . C01F C 0.5128(5) 0.4578(6) 0.3288(4) 0.041(3) Uani 1 1 d . . . . . H01F H 0.537899 0.456730 0.359838 0.049 Uiso 1 1 calc R U . . . C01G C 0.2383(5) 0.2397(6) 0.2002(4) 0.036(3) Uani 1 1 d . . . . . C01H C 0.1924(5) 0.3936(6) 0.4667(4) 0.042(3) Uani 1 1 d . . . . . C01I C 0.4547(5) 0.4155(7) 0.5647(4) 0.049(3) Uani 1 1 d . . . . . H01E H 0.472611 0.380503 0.541767 0.073 Uiso 1 1 calc R U . . . H01G H 0.417654 0.397181 0.582834 0.073 Uiso 1 1 calc R U . . . H01H H 0.486485 0.429477 0.590735 0.073 Uiso 1 1 calc R U . . . C01J C 0.2828(5) 0.1494(6) 0.3594(4) 0.042(3) Uani 1 1 d . . . . . C01K C 0.4866(5) 0.7069(6) 0.2583(4) 0.044(3) Uani 1 1 d . . . . . C01L C -0.0493(4) 0.4815(6) 0.2834(4) 0.035(2) Uani 1 1 d . . . . . C01M C 0.3193(5) 0.6736(6) 0.3107(4) 0.038(3) Uani 1 1 d . . . . . C01N C 0.0176(5) 0.2310(6) 0.2889(4) 0.042(3) Uani 1 1 d . . . . . C01O C 0.0892(5) 0.4646(7) 0.1844(4) 0.046(3) Uani 1 1 d . . . . . C01P C 0.3811(4) 0.2551(6) 0.3953(4) 0.036(3) Uani 1 1 d . . . . . H01P H 0.403277 0.213199 0.398043 0.043 Uiso 1 1 calc R U . . . C01Q C 0.4134(5) 0.7011(6) 0.2608(4) 0.037(3) Uani 1 1 d . . . . . C01R C 0.3273(5) 0.4679(7) 0.2007(4) 0.046(3) Uani 1 1 d . . . . . H01I H 0.319711 0.508890 0.221649 0.068 Uiso 1 1 calc R U . . . H01J H 0.316553 0.427597 0.221425 0.068 Uiso 1 1 calc R U . . . H01K H 0.301067 0.469240 0.168855 0.068 Uiso 1 1 calc R U . . . C01S C -0.0142(5) 0.2714(7) 0.2463(4) 0.048(3) Uani 1 1 d . . . . . H01L H -0.015575 0.319396 0.256452 0.071 Uiso 1 1 calc R U . . . H01M H -0.057422 0.254514 0.241109 0.071 Uiso 1 1 calc R U . . . H01N H 0.009481 0.266522 0.213497 0.071 Uiso 1 1 calc R U . . . C01T C 0.4115(4) 0.4573(6) 0.2854(3) 0.032(2) Uani 1 1 d . . . . . H01T H 0.366685 0.455939 0.287969 0.039 Uiso 1 1 calc R U . . . C01U C 0.3686(4) 0.5065(6) 0.4611(4) 0.034(3) Uani 1 1 d . . . . . C01V C 0.2168(5) 0.6628(6) 0.3650(4) 0.037(3) Uani 1 1 d . . . . . C01W C 0.2819(5) 0.6819(6) 0.2666(4) 0.036(2) Uani 1 1 d . . . . . H01W H 0.237506 0.675531 0.269115 0.043 Uiso 1 1 calc R U . . . C01X C 0.4198(4) 0.4459(5) 0.3861(4) 0.031(2) Uani 1 1 d . . . . . H01X H 0.456387 0.440383 0.410840 0.038 Uiso 1 1 calc R U . . . C01Y C 0.3066(5) 0.2571(7) 0.2124(4) 0.046(3) Uani 1 1 d . . . . . H01O H 0.332630 0.247886 0.181379 0.070 Uiso 1 1 calc R U . . . H01Q H 0.321521 0.229322 0.241908 0.070 Uiso 1 1 calc R U . . . H01R H 0.309828 0.305330 0.221621 0.070 Uiso 1 1 calc R U . . . C01Z C 0.3164(4) 0.3777(6) 0.3863(3) 0.032(2) Uani 1 1 d . . . . . H01Z H 0.293997 0.419298 0.382383 0.039 Uiso 1 1 calc R U . . . C20 C 0.3157(5) 0.3004(7) 0.5379(4) 0.055(4) Uani 1 1 d . . . . . H2A H 0.291252 0.263601 0.553993 0.083 Uiso 1 1 calc R U . . . H2B H 0.350555 0.313267 0.561389 0.083 Uiso 1 1 calc R U . . . H2C H 0.332798 0.284911 0.504211 0.083 Uiso 1 1 calc R U . . . C21 C 0.2824(5) 0.3159(6) 0.3897(4) 0.035(3) Uani 1 1 d . . . . . C22 C 0.2182(5) 0.2789(6) 0.2932(4) 0.037(3) Uani 1 1 d . . . . . H22 H 0.261778 0.290552 0.295102 0.045 Uiso 1 1 calc R U . . . O19 O 0.2195(4) 0.7834(6) 0.3656(6) 0.106(5) Uani 1 1 d . . . . . C024 C 0.0911(5) 0.2466(6) 0.2892(4) 0.041(3) Uani 1 1 d . . . . . C025 C 0.1188(5) 0.2750(6) 0.3346(4) 0.041(3) Uani 1 1 d . . . . . H025 H 0.093232 0.283129 0.364524 0.049 Uiso 1 1 calc R U . . . C026 C -0.0051(5) 0.6899(6) 0.4201(4) 0.038(3) Uani 1 1 d . . . . . C027 C 0.1831(4) 0.6050(6) 0.3679(3) 0.035(3) Uani 1 1 d . . . . . H027 H 0.206046 0.563517 0.367735 0.042 Uiso 1 1 calc R U . . . C028 C 0.1962(5) 0.2509(6) 0.2465(4) 0.038(3) Uani 1 1 d . . . . . C029 C 0.2391(6) 0.1605(6) 0.1855(4) 0.049(3) Uani 1 1 d . . . . . H02D H 0.196821 0.146458 0.173925 0.073 Uiso 1 1 calc R U . . . H02E H 0.251513 0.133924 0.216527 0.073 Uiso 1 1 calc R U . . . H02F H 0.269431 0.152549 0.157176 0.073 Uiso 1 1 calc R U . . . C02A C -0.0168(4) 0.5013(6) 0.3290(4) 0.039(3) Uani 1 1 d . . . . . H02G H -0.039336 0.508451 0.360764 0.047 Uiso 1 1 calc R U . . . C02B C 0.3967(5) 0.4649(6) 0.1854(4) 0.037(3) Uani 1 1 d . . . . . C02C C 0.1155(5) 0.6002(6) 0.3713(4) 0.036(3) Uani 1 1 d . . . . . C02D C -0.0757(5) 0.6784(8) 0.4230(5) 0.052(3) Uani 1 1 d . . . . . H02H H -0.095021 0.688645 0.388850 0.079 Uiso 1 1 calc R U . . . H02I H -0.093773 0.708166 0.449941 0.079 Uiso 1 1 calc R U . . . H02J H -0.084033 0.630818 0.432211 0.079 Uiso 1 1 calc R U . . . C02E C 0.0090(5) 0.1517(6) 0.2811(5) 0.049(3) Uani 1 1 d . . . . . H02K H 0.031764 0.137135 0.249577 0.073 Uiso 1 1 calc R U . . . H02L H -0.036042 0.141107 0.277054 0.073 Uiso 1 1 calc R U . . . H02M H 0.025930 0.127707 0.311875 0.073 Uiso 1 1 calc R U . . . C02F C 0.0829(6) 0.3911(7) 0.1657(4) 0.052(3) Uani 1 1 d . . . . . H02N H 0.038139 0.380381 0.160021 0.078 Uiso 1 1 calc R U . . . H02O H 0.100495 0.360532 0.192425 0.078 Uiso 1 1 calc R U . . . H02P H 0.105972 0.385349 0.132686 0.078 Uiso 1 1 calc R U . . . C02G C 0.3807(4) 0.5022(6) 0.4081(4) 0.033(2) Uani 1 1 d . . . . . C02H C 0.5760(5) 0.3108(6) 0.4415(4) 0.044(3) Uiso 1 1 d . . . . . H02Q H 0.592630 0.284909 0.411753 0.066 Uiso 1 1 calc R U . . . H02R H 0.593971 0.293060 0.474365 0.066 Uiso 1 1 calc R U . . . H02S H 0.587541 0.358833 0.437682 0.066 Uiso 1 1 calc R U . . . C02I C 0.2106(5) 0.3146(6) 0.3894(4) 0.038(3) Uani 1 1 d . . . . . H02T H 0.199444 0.277573 0.414694 0.045 Uiso 1 1 calc R U . . . C02J C 0.5169(5) 0.6888(8) 0.3114(5) 0.057(4) Uani 1 1 d . . . . . H02U H 0.497011 0.647569 0.325331 0.086 Uiso 1 1 calc R U . . . H02V H 0.510801 0.726360 0.336107 0.086 Uiso 1 1 calc R U . . . H02W H 0.562215 0.680705 0.306570 0.086 Uiso 1 1 calc R U . . . C02K C 0.2674(6) 0.7091(7) 0.1678(4) 0.052(3) Uani 1 1 d . . . . . C02L C 0.3300(4) 0.5549(6) 0.4841(4) 0.036(3) Uani 1 1 d . . . . . H02X H 0.321463 0.554111 0.520765 0.043 Uiso 1 1 calc R U . . . C02M C -0.1529(5) 0.5165(8) 0.2413(5) 0.059(4) Uani 1 1 d . . . . . H02Y H -0.132595 0.504060 0.208122 0.070 Uiso 1 1 calc R U . . . H02Z H -0.145252 0.564732 0.248662 0.070 Uiso 1 1 calc R U . . . H02" H -0.198505 0.508366 0.238579 0.070 Uiso 1 1 calc R U . . . C02N C 0.6465(5) 0.4629(7) 0.3294(4) 0.053(3) Uani 1 1 d . . . . . H010 H 0.692687 0.461528 0.326612 0.079 Uiso 1 1 calc R U . . . H013 H 0.631825 0.423320 0.349264 0.079 Uiso 1 1 calc R U . . . H014 H 0.633771 0.504627 0.347533 0.079 Uiso 1 1 calc R U . . . C02O C -0.1243(4) 0.4717(6) 0.2877(5) 0.046(3) Uani 1 1 d . . . . . C02P C 0.0402(6) 0.6054(7) 0.5501(5) 0.055(3) Uani 1 1 d . . . . . H015 H -0.006160 0.606241 0.549911 0.066 Uiso 1 1 calc R U . . . H016 H 0.056149 0.642777 0.528350 0.066 Uiso 1 1 calc R U . . . H017 H 0.055722 0.610720 0.586190 0.066 Uiso 1 1 calc R U . . . C02Q C 0.5055(5) 0.7813(6) 0.2472(5) 0.046(3) Uani 1 1 d . . . . . H018 H 0.551560 0.785668 0.248977 0.069 Uiso 1 1 calc R U . . . H019 H 0.486185 0.811071 0.273560 0.069 Uiso 1 1 calc R U . . . H020 H 0.490576 0.794322 0.212100 0.069 Uiso 1 1 calc R U . . . C02R C 0.0684(7) 0.5132(8) 0.1392(4) 0.063(4) Uani 1 1 d . . . . . H01S H 0.098934 0.510463 0.110432 0.095 Uiso 1 1 calc R U . . . H01U H 0.066758 0.559954 0.152482 0.095 Uiso 1 1 calc R U . . . H01V H 0.026512 0.499786 0.126364 0.095 Uiso 1 1 calc R U . . . C02S C 0.4075(6) 0.4037(7) 0.1501(4) 0.056(3) Uani 1 1 d . . . . . H02A H 0.375527 0.402970 0.122148 0.083 Uiso 1 1 calc R U . . . H02B H 0.404426 0.361943 0.171003 0.083 Uiso 1 1 calc R U . . . H02C H 0.449706 0.406630 0.134477 0.083 Uiso 1 1 calc R U . . . C02T C 0.6172(5) 0.4618(6) 0.2742(4) 0.045(3) Uani 1 1 d . . . . . C02U C 0.1977(6) 0.6978(7) 0.1804(5) 0.060(4) Uani 1 1 d . . . . . H023 H 0.174612 0.686719 0.148014 0.090 Uiso 1 1 calc R U . . . H024 H 0.180034 0.739323 0.195834 0.090 Uiso 1 1 calc R U . . . H026 H 0.193600 0.660240 0.205461 0.090 Uiso 1 1 calc R U . . . C02V C 0.1607(6) 0.4764(7) 0.1936(4) 0.053(3) Uani 1 1 d . . . . . H028 H 0.184500 0.458262 0.163809 0.079 Uiso 1 1 calc R U . . . H029 H 0.173942 0.453235 0.225964 0.079 Uiso 1 1 calc R U . . . H030 H 0.168903 0.525278 0.196997 0.079 Uiso 1 1 calc R U . . . C02W C 0.2847(6) 0.6624(7) 0.1253(4) 0.053(3) Uani 1 1 d . . . . . H031 H 0.265612 0.678032 0.092235 0.079 Uiso 1 1 calc R U . . . H032 H 0.269309 0.616675 0.133467 0.079 Uiso 1 1 calc R U . . . H033 H 0.330819 0.661431 0.121704 0.079 Uiso 1 1 calc R U . . . C02X C 0.6400(5) 0.3977(7) 0.2466(5) 0.057(3) Uani 1 1 d . . . . . H034 H 0.611727 0.387404 0.216997 0.086 Uiso 1 1 calc R U . . . H035 H 0.639861 0.359661 0.271443 0.086 Uiso 1 1 calc R U . . . H036 H 0.682972 0.404919 0.233545 0.086 Uiso 1 1 calc R U . . . C02Y C 0.2885(5) 0.6650(7) 0.3670(5) 0.051(3) Uani 1 1 d . . . . . H037 H 0.299403 0.707426 0.386705 0.061 Uiso 1 1 calc R U . . . C02Z C 0.4103(5) 0.5315(8) 0.1526(4) 0.059(4) Uani 1 1 d . . . . . H038 H 0.454073 0.530799 0.140216 0.088 Uiso 1 1 calc R U . . . H039 H 0.403773 0.571455 0.174962 0.088 Uiso 1 1 calc R U . . . H03A H 0.381466 0.533532 0.122378 0.088 Uiso 1 1 calc R U . . . C030 C 0.0801(5) 0.5006(6) 0.2806(4) 0.044(3) Uani 1 1 d . . . . . H03B H 0.123873 0.510965 0.279150 0.053 Uiso 1 1 calc R U . . . C031 C 0.2328(8) 0.0996(7) 0.3661(5) 0.070(4) Uani 1 1 d . . . . . H03C H 0.203831 0.101678 0.335988 0.105 Uiso 1 1 calc R U . . . H03D H 0.209540 0.109584 0.398466 0.105 Uiso 1 1 calc R U . . . H03E H 0.251278 0.054025 0.368490 0.105 Uiso 1 1 calc R U . . . C032 C -0.0114(5) 0.2477(7) 0.3419(5) 0.054(3) Uani 1 1 d . . . . . H03F H -0.015127 0.297088 0.345594 0.082 Uiso 1 1 calc R U . . . H03G H 0.015751 0.229764 0.369989 0.082 Uiso 1 1 calc R U . . . H03H H -0.053353 0.226892 0.344200 0.082 Uiso 1 1 calc R U . . . C033 C 0.5146(5) 0.6589(7) 0.2161(5) 0.056(3) Uani 1 1 d . . . . . H03I H 0.494308 0.667943 0.182124 0.084 Uiso 1 1 calc R U . . . H03J H 0.506990 0.611525 0.226277 0.084 Uiso 1 1 calc R U . . . H03K H 0.560193 0.666802 0.213301 0.084 Uiso 1 1 calc R U . . . C034 C 0.6416(6) 0.5232(8) 0.2458(5) 0.065(4) Uani 1 1 d . . . . . H03L H 0.687411 0.518948 0.241008 0.097 Uiso 1 1 calc R U . . . H03M H 0.632578 0.564075 0.266517 0.097 Uiso 1 1 calc R U . . . H03N H 0.620889 0.526780 0.211390 0.097 Uiso 1 1 calc R U . . . C035 C 0.1822(6) 0.7250(8) 0.3648(5) 0.056(4) Uani 1 1 d . . . . . C036 C -0.1476(5) 0.4971(9) 0.3371(5) 0.071(4) Uani 1 1 d . . . . . H03O H -0.128270 0.541441 0.344538 0.107 Uiso 1 1 calc R U . . . H03P H -0.136654 0.465169 0.365281 0.107 Uiso 1 1 calc R U . . . H03Q H -0.193601 0.502168 0.335100 0.107 Uiso 1 1 calc R U . . . C037 C 0.2248(5) 0.6516(8) 0.5120(5) 0.049(3) Uani 1 1 d . . . . . C038 C 0.1842(6) 0.7135(7) 0.5148(5) 0.057(3) Uani 1 1 d . . . . . H03R H 0.210687 0.753543 0.521267 0.085 Uiso 1 1 calc R U . . . H03S H 0.153733 0.708503 0.543456 0.085 Uiso 1 1 calc R U . . . H03T H 0.161363 0.719214 0.481425 0.085 Uiso 1 1 calc R U . . . C03B C 0.2492(8) 0.8970(8) 0.3688(6) 0.072(4) Uani 1 1 d . . . . . H03U H 0.284750 0.880124 0.389878 0.086 Uiso 1 1 calc R U . . . H03V H 0.227883 0.933730 0.387755 0.086 Uiso 1 1 calc R U . . . H03W H 0.264816 0.914173 0.335100 0.086 Uiso 1 1 calc R U . . . C03Y C 0.2056(11) 0.8430(13) 0.3595(9) 0.115(7) Uiso 1 1 d . . . . . C03G C -0.1416(7) 0.3968(10) 0.2822(9) 0.101(6) Uani 1 1 d . . . . . H03Z H -0.136338 0.382734 0.245486 0.152 Uiso 1 1 calc R U . . . H03X H -0.185751 0.390210 0.292595 0.152 Uiso 1 1 calc R U . . . H03Y H -0.114020 0.369469 0.304825 0.152 Uiso 1 1 calc R U . . . 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 O1 0.033(4) 0.044(5) 0.037(4) 0.001(3) 0.012(3) 0.006(3) O2 0.026(3) 0.046(5) 0.034(4) -0.006(3) 0.001(3) 0.003(3) O3 0.044(4) 0.042(5) 0.029(3) 0.006(3) 0.004(3) 0.006(4) O4 0.032(4) 0.045(5) 0.030(3) -0.006(3) 0.006(3) 0.008(3) O5 0.031(4) 0.044(5) 0.034(4) -0.003(3) -0.006(3) -0.008(3) O6 0.036(4) 0.047(5) 0.036(4) -0.003(3) 0.001(3) -0.003(4) O7 0.038(4) 0.040(5) 0.043(4) 0.000(3) 0.002(3) 0.007(4) O8 0.043(4) 0.066(6) 0.037(4) 0.008(4) 0.007(3) 0.003(4) O9 0.040(4) 0.067(6) 0.039(4) 0.004(4) 0.001(3) -0.009(4) O10 0.036(4) 0.071(6) 0.033(4) -0.019(4) -0.002(3) 0.001(4) O11 0.040(4) 0.067(6) 0.038(4) 0.020(4) 0.004(3) -0.002(4) O12 0.033(4) 0.064(6) 0.048(4) -0.004(4) -0.011(3) 0.000(4) O13 0.043(4) 0.074(7) 0.044(4) 0.016(4) 0.023(4) 0.019(5) O14 0.032(4) 0.062(6) 0.056(4) -0.024(4) -0.015(4) 0.012(4) O15 0.038(4) 0.072(7) 0.047(4) 0.008(5) 0.006(4) 0.005(4) O16 0.073(6) 0.047(6) 0.051(5) -0.013(4) 0.004(4) -0.013(5) O17 0.050(5) 0.069(6) 0.052(5) -0.021(4) -0.004(4) 0.006(5) O18 0.048(5) 0.065(6) 0.042(4) -0.007(4) -0.011(4) 0.008(4) C00J 0.026(5) 0.045(7) 0.035(5) -0.003(5) 0.000(4) 0.018(5) C00K 0.027(5) 0.031(6) 0.043(6) -0.005(5) 0.018(4) 0.001(5) C00L 0.028(5) 0.047(7) 0.034(5) 0.000(5) 0.002(4) 0.001(5) C00M 0.040(6) 0.044(8) 0.025(5) -0.002(5) -0.009(4) 0.010(6) C00N 0.027(5) 0.053(7) 0.022(5) -0.005(5) 0.008(4) 0.003(5) C00O 0.036(6) 0.060(9) 0.024(5) -0.002(5) 0.006(4) -0.006(6) C00P 0.015(4) 0.046(7) 0.033(5) -0.006(5) 0.008(4) 0.009(5) C00Q 0.017(5) 0.055(8) 0.032(5) 0.003(5) -0.002(4) -0.005(5) C00R 0.021(5) 0.057(8) 0.038(5) 0.010(5) 0.001(4) 0.009(5) C00S 0.026(5) 0.042(7) 0.022(4) -0.005(4) 0.002(4) 0.003(5) C00T 0.021(5) 0.047(7) 0.023(4) -0.002(4) 0.006(4) 0.005(5) C00U 0.022(5) 0.037(6) 0.043(5) 0.004(5) 0.009(4) 0.002(5) C00V 0.033(6) 0.050(8) 0.055(7) -0.008(6) 0.007(5) 0.005(6) C00W 0.024(5) 0.066(9) 0.032(5) 0.013(6) 0.006(4) 0.000(6) C00X 0.042(6) 0.043(7) 0.021(5) 0.001(4) 0.003(4) 0.000(5) C00Y 0.041(6) 0.036(7) 0.032(5) -0.005(5) -0.003(5) -0.003(5) C00Z 0.026(5) 0.048(8) 0.061(7) -0.006(6) 0.004(5) 0.001(6) C010 0.031(6) 0.055(8) 0.037(5) -0.004(5) -0.012(5) 0.014(5) C011 0.033(6) 0.052(8) 0.034(5) 0.013(5) -0.004(4) -0.009(5) C012 0.031(5) 0.036(6) 0.028(5) -0.005(4) 0.005(4) -0.001(5) C013 0.038(6) 0.056(8) 0.044(6) 0.002(6) 0.004(5) 0.007(6) C014 0.036(6) 0.040(7) 0.029(5) 0.001(5) -0.007(4) 0.012(5) C015 0.018(4) 0.041(7) 0.041(6) 0.000(5) -0.004(4) -0.005(5) C016 0.023(5) 0.053(8) 0.042(6) 0.007(5) -0.005(4) -0.008(5) C017 0.040(6) 0.043(7) 0.027(5) -0.011(5) 0.001(4) -0.005(6) C018 0.021(5) 0.046(7) 0.029(5) -0.004(5) 0.002(4) -0.001(5) C019 0.024(5) 0.051(7) 0.030(5) 0.004(5) 0.000(4) -0.003(5) C01A 0.029(5) 0.052(8) 0.034(5) 0.001(5) 0.004(4) -0.003(5) C01B 0.032(5) 0.041(7) 0.034(5) -0.004(5) 0.000(4) 0.001(5) C01C 0.025(5) 0.040(7) 0.051(6) 0.004(5) 0.007(5) 0.004(5) C01D 0.019(5) 0.045(7) 0.032(5) -0.001(5) 0.006(4) -0.006(5) C01E 0.027(5) 0.046(7) 0.037(5) 0.008(5) -0.009(4) 0.001(5) C01F 0.025(5) 0.045(7) 0.052(6) 0.004(5) -0.006(5) 0.001(5) C01G 0.031(5) 0.046(7) 0.033(5) 0.001(5) -0.006(4) 0.000(5) C01H 0.029(5) 0.048(8) 0.049(6) 0.001(6) -0.007(5) -0.006(5) C01I 0.044(6) 0.058(8) 0.045(6) 0.016(6) 0.007(5) 0.007(6) C01J 0.049(7) 0.038(7) 0.039(6) 0.006(5) 0.005(5) -0.007(6) C01K 0.029(5) 0.054(8) 0.047(6) -0.003(6) 0.000(5) -0.006(5) C01L 0.015(5) 0.043(7) 0.047(6) -0.008(5) 0.003(4) -0.004(5) C01M 0.032(6) 0.044(7) 0.039(5) -0.001(5) 0.001(4) -0.003(5) C01N 0.039(6) 0.054(8) 0.032(5) -0.008(5) -0.003(5) -0.014(6) C01O 0.036(6) 0.061(9) 0.040(6) -0.013(6) 0.007(5) 0.006(6) C01P 0.026(5) 0.048(7) 0.034(5) -0.008(5) -0.002(4) 0.007(5) C01Q 0.035(6) 0.039(7) 0.037(5) 0.007(5) 0.001(4) 0.000(5) C01R 0.038(6) 0.072(9) 0.027(5) 0.004(5) -0.016(4) -0.012(6) C01S 0.027(5) 0.057(8) 0.058(7) -0.018(6) 0.003(5) 0.011(6) C01T 0.021(5) 0.051(7) 0.025(5) 0.004(5) -0.004(4) 0.001(5) C01U 0.020(5) 0.048(7) 0.034(5) 0.011(5) -0.008(4) -0.009(5) C01V 0.026(5) 0.041(7) 0.046(6) 0.006(5) 0.001(4) 0.004(5) C01W 0.028(5) 0.038(7) 0.042(6) 0.000(5) 0.002(4) 0.001(5) C01X 0.020(5) 0.040(7) 0.034(5) 0.011(5) -0.010(4) 0.001(5) C01Y 0.027(5) 0.062(8) 0.050(6) -0.018(6) 0.018(5) 0.000(6) C01Z 0.017(4) 0.054(7) 0.025(5) -0.003(5) -0.001(4) 0.004(5) C20 0.027(5) 0.100(11) 0.038(6) 0.029(7) 0.008(5) 0.004(7) C21 0.026(5) 0.045(7) 0.034(5) -0.004(5) 0.001(4) -0.013(5) C22 0.032(5) 0.038(7) 0.042(6) 0.000(5) 0.001(5) 0.008(5) O19 0.024(4) 0.056(7) 0.237(15) 0.033(8) 0.011(7) 0.009(5) C024 0.029(5) 0.050(7) 0.042(6) -0.016(5) 0.003(5) -0.003(5) C025 0.029(5) 0.063(8) 0.031(5) -0.009(5) 0.005(4) -0.013(5) C026 0.032(5) 0.042(7) 0.039(6) 0.002(5) -0.006(5) 0.011(5) C027 0.021(5) 0.052(8) 0.032(5) 0.008(5) 0.006(4) 0.015(5) C028 0.044(6) 0.032(6) 0.038(5) -0.004(5) -0.013(5) 0.003(5) C029 0.054(7) 0.043(8) 0.049(6) -0.012(6) 0.009(5) -0.004(6) C02A 0.020(5) 0.073(9) 0.026(5) 0.007(5) 0.007(4) 0.007(5) C02B 0.028(5) 0.055(8) 0.029(5) 0.004(5) 0.007(4) 0.015(5) C02C 0.029(5) 0.048(7) 0.030(5) -0.002(5) 0.002(4) 0.010(5) C02D 0.030(6) 0.076(10) 0.051(6) -0.003(6) 0.009(5) 0.013(6) C02E 0.039(6) 0.053(8) 0.054(6) -0.017(6) 0.010(5) -0.008(6) C02F 0.040(6) 0.075(10) 0.040(6) -0.003(6) -0.003(5) 0.002(6) C02G 0.020(5) 0.045(7) 0.034(5) -0.007(5) -0.004(4) -0.005(5) C02I 0.025(5) 0.046(7) 0.042(5) -0.010(5) -0.007(4) 0.006(5) C02J 0.031(6) 0.082(10) 0.058(7) 0.023(7) -0.011(5) -0.010(6) C02K 0.043(6) 0.073(10) 0.040(6) 0.002(6) -0.009(5) -0.005(7) C02L 0.023(5) 0.051(7) 0.033(5) -0.004(5) -0.005(4) 0.009(5) C02M 0.032(6) 0.076(10) 0.068(8) -0.018(7) -0.016(6) 0.006(6) C02N 0.020(5) 0.084(10) 0.054(7) 0.000(7) 0.006(5) -0.003(6) C02O 0.008(4) 0.053(8) 0.077(8) 0.007(6) -0.005(5) -0.012(5) C02P 0.049(7) 0.064(9) 0.051(7) -0.004(6) 0.009(6) 0.026(7) C02Q 0.040(6) 0.039(7) 0.060(7) -0.005(6) -0.003(5) -0.004(6) C02R 0.073(9) 0.081(11) 0.037(6) -0.004(6) 0.008(6) 0.028(8) C02S 0.057(7) 0.067(9) 0.043(6) -0.002(6) -0.019(6) -0.011(7) C02T 0.028(5) 0.048(8) 0.058(7) -0.010(6) 0.007(5) -0.001(5) C02U 0.047(7) 0.060(9) 0.073(8) 0.019(7) -0.012(6) -0.013(7) C02V 0.051(7) 0.063(9) 0.044(6) -0.007(6) 0.023(5) -0.009(7) C02W 0.046(7) 0.068(9) 0.045(6) -0.004(6) -0.015(5) -0.017(7) C02X 0.031(6) 0.072(10) 0.069(8) -0.003(7) 0.001(6) 0.008(6) C02Y 0.029(6) 0.066(9) 0.057(7) 0.002(6) 0.014(5) -0.007(6) C02Z 0.032(6) 0.096(11) 0.048(6) 0.031(7) -0.009(5) -0.009(7) C030 0.032(6) 0.056(8) 0.044(6) 0.013(6) 0.000(5) 0.002(5) C031 0.103(11) 0.046(9) 0.060(8) -0.013(7) 0.011(8) -0.019(8) C032 0.031(6) 0.074(10) 0.058(7) -0.028(7) 0.009(5) -0.007(6) C033 0.036(6) 0.058(9) 0.074(8) 0.016(7) 0.000(6) -0.003(6) C034 0.038(7) 0.089(11) 0.067(8) 0.003(8) 0.001(6) -0.025(7) C035 0.037(6) 0.082(11) 0.049(7) 0.018(7) -0.006(5) -0.009(7) C036 0.019(5) 0.109(13) 0.086(10) 0.031(9) -0.002(6) 0.009(7) C037 0.028(6) 0.067(10) 0.053(7) -0.016(7) -0.003(5) 0.002(6) C038 0.051(7) 0.065(9) 0.054(7) -0.019(6) -0.013(6) 0.007(7) C03B 0.086(10) 0.060(10) 0.069(8) 0.015(7) -0.002(8) 0.005(9) C03G 0.035(7) 0.088(14) 0.182(19) 0.006(13) 0.009(10) -0.001(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C03 C01 C02 109(2) . . ? C03 C01 H040 109.9 . . ? C02 C01 H040 109.9 . . ? C03 C01 H041 109.9 . . ? C02 C01 H041 109.9 . . ? H040 C01 H041 108.3 . . ? C04 C02 C01 112(2) . . ? C04 C02 H042 109.3 . . ? C01 C02 H042 109.3 . . ? C04 C02 H043 109.3 . . ? C01 C02 H043 109.3 . . ? H042 C02 H043 107.9 . . ? C01 C03 C05 116(2) . . ? C01 C03 H044 108.3 . . ? C05 C03 H044 108.3 . . ? C01 C03 H045 108.3 . . ? C05 C03 H045 108.3 . . ? H044 C03 H045 107.4 . . ? C02 C04 C06 107(2) . . ? C02 C04 H04A 110.2 . . ? C06 C04 H04A 110.2 . . ? C02 C04 H04B 110.2 . . ? C06 C04 H04B 110.2 . . ? H04A C04 H04B 108.5 . . ? C03 C05 H05A 109.5 . . ? C03 C05 H05B 109.5 . . ? H05A C05 H05B 109.5 . . ? C03 C05 H05C 109.5 . . ? H05A C05 H05C 109.5 . . ? H05B C05 H05C 109.5 . . ? C04 C06 O03 78.1(19) . . ? C04 C06 H06A 109.5 . . ? O03 C06 H06A 167.6 . . ? C04 C06 H06B 109.5 . . ? O03 C06 H06B 75.9 . . ? H06A C06 H06B 109.5 . . ? C04 C06 H06C 109.5 . . ? O03 C06 H06C 58.2 . . ? H06A C06 H06C 109.5 . . ? H06B C06 H06C 109.5 . . ? C1 C2 C5 140(3) . . ? C1 C2 C3 95(3) . . ? C5 C2 C3 81(2) . . ? C4B C3 C4A 63.5(18) . . ? C4B C3 C2 111(3) . . ? C4A C3 C2 171(2) . . ? C6 C4A C4B 61.6(16) . . ? C6 C4A C3 111.8(18) . . ? C4B C4A C3 51.9(15) . . ? C3 C4B C6 115(3) . . ? C3 C4B C4A 64.6(19) . . ? C6 C4B C4A 52.5(16) . . ? C3 C4B C8 164(3) . . ? C6 C4B C8 61.2(15) . . ? C4A C4B C8 106.8(19) . . ? C4A C6 C10 175(3) . . ? C4A C6 C4B 65.9(17) . . ? C10 C6 C4B 111(3) . . ? C4A C6 C7 122.0(19) . . ? C10 C6 C7 60.8(19) . . ? C4B C6 C7 172(2) . . ? C4A C6 C8 122.8(19) . . ? C10 C6 C8 52.8(18) . . ? C4B C6 C8 66.9(16) . . ? C7 C6 C8 107.2(14) . . ? C10 C7 C6 54.0(16) . . ? C10 C8 C6 54.6(17) . . ? C10 C8 C4B 100(2) . . ? C6 C8 C4B 51.9(14) . . ? C8 C10 C6 73(2) . . ? C8 C10 C7 128(3) . . ? C6 C10 C7 65(2) . . ? C00O O1 C00N 118.1(9) . . ? C00J O2 C00T 117.8(7) . . ? C00W O3 C01H 122.7(9) . . ? C026 O4 C00R 114.1(8) . . ? C00M O5 C01U 116.9(8) . . ? C01J O6 C017 119.3(8) . . ? C037 O7 C015 121.2(9) . . ? C00K O8 H8O 106.8 . . ? C00Y O10 H10O 111.1 . . ? C01E O11 H11O 82.0 . . ? C010 O14 H14O 98.2 . . ? O9 C00J O2 122.2(9) . . ? O9 C00J C02H 125.2(9) . . ? O2 C00J C02H 112.5(9) . . ? C00L C00K O8 119.1(8) . . ? C00L C00K C00U 123.7(9) . . ? O8 C00K C00U 117.2(9) . . ? C00K C00L C01F 117.4(9) . . ? C00K C00L C02T 123.6(9) . . ? C01F C00L C02T 118.9(8) . . ? O12 C00M O5 122.2(10) . . ? O12 C00M C01I 127.8(10) . . ? O5 C00M C01I 109.9(11) . . ? C012 C00N C01D 125.8(10) . . ? C012 C00N O1 117.0(8) . . ? C01D C00N O1 117.2(9) . . ? O13 C00O O1 121.3(11) . . ? O13 C00O C02P 128.6(10) . . ? O1 C00O C02P 110.1(11) . . ? C02C C00P C01D 111.6(7) . . ? C02C C00P C019 112.0(8) . . ? C01D C00P C019 114.2(9) . . ? C02C C00P H00P 106.1 . . ? C01D C00P H00P 106.1 . . ? C019 C00P H00P 106.1 . . ? C016 C00Q C02G 121.7(9) . . ? C016 C00Q H00Q 119.2 . . ? C02G C00Q H00Q 119.2 . . ? C00Z C00R O4 123.6(10) . . ? C00Z C00R C02C 122.5(9) . . ? O4 C00R C02C 113.9(9) . . ? C00T C00S C01Z 118.0(10) . . ? C00T C00S C01X 120.9(8) . . ? C01Z C00S C01X 121.2(9) . . ? C00S C00T C01P 122.2(8) . . ? C00S C00T O2 119.0(9) . . ? C01P C00T O2 118.8(9) . . ? C00K C00U C01T 117.1(9) . . ? C00K C00U C02B 122.7(8) . . ? C01T C00U C02B 120.2(8) . . ? C01G C00V H00A 109.5 . . ? C01G C00V H00B 109.5 . . ? H00A C00V H00B 109.5 . . ? C01G C00V H00C 109.5 . . ? H00A C00V H00C 109.5 . . ? H00B C00V H00C 109.5 . . ? O18 C00W O3 123.4(10) . . ? O18 C00W C20 127.1(10) . . ? O3 C00W C20 109.5(11) . . ? C030 C00X C010 118.0(9) . . ? C030 C00X C01O 121.6(9) . . ? C010 C00X C01O 120.2(8) . . ? O10 C00Y C024 119.7(9) . . ? O10 C00Y C028 116.6(9) . . ? C024 C00Y C028 123.6(9) . . ? C00R C00Z C035 122.3(12) . . ? C00R C00Z H00Z 118.8 . . ? C035 C00Z H00Z 118.8 . . ? C00X C010 O14 119.4(9) . . ? C00X C010 C01L 120.6(8) . . ? O14 C010 C01L 120.0(9) . . ? C01M C011 C01Q 121.6(9) . . ? C01M C011 H011 119.2 . . ? C01Q C011 H011 119.2 . . ? C00N C012 C01H 115.7(9) . . ? C00N C012 H012 122.1 . . ? C01H C012 H012 122.1 . . ? C02K C013 H01A 109.5 . . ? C02K C013 H01B 109.5 . . ? H01A C013 H01B 109.5 . . ? C02K C013 H01C 109.5 . . ? H01A C013 H01C 109.5 . . ? H01B C013 H01C 109.5 . . ? C01F C014 C01T 118.8(9) . . ? C01F C014 C01X 117.8(8) . . ? C01T C014 C01X 123.2(9) . . ? C016 C015 C02L 122.0(10) . . ? C016 C015 O7 114.9(9) . . ? C02L C015 O7 122.7(8) . . ? C015 C016 C00Q 118.1(10) . . ? C015 C016 C02Y 117.6(10) . . ? C00Q C016 C02Y 124.2(9) . . ? C21 C017 C01P 122.2(11) . . ? C21 C017 O6 118.2(9) . . ? C01P C017 O6 119.6(10) . . ? C01H C018 C01A 114.1(10) . . ? C01H C018 C02I 121.1(9) . . ? C01A C018 C02I 124.8(8) . . ? C030 C019 C02A 118.6(9) . . ? C030 C019 C00P 125.3(8) . . ? C02A C019 C00P 116.0(8) . . ? C01D C01A C018 124.4(9) . . ? C01D C01A H01D 117.8 . . ? C018 C01A H01D 117.8 . . ? C22 C01B C025 118.4(9) . . ? C22 C01B C02I 122.4(9) . . ? C025 C01B C02I 118.8(9) . . ? C01W C01C C01E 117.2(9) . . ? C01W C01C C02K 121.8(9) . . ? C01E C01C C02K 121.0(9) . . ? C01A C01D C00N 115.6(10) . . ? C01A C01D C00P 125.6(9) . . ? C00N C01D C00P 118.8(9) . . ? O11 C01E C01Q 122.9(9) . . ? O11 C01E C01C 115.4(8) . . ? C01Q C01E C01C 121.7(9) . . ? C014 C01F C00L 120.5(9) . . ? C014 C01F H01F 119.8 . . ? C00L C01F H01F 119.8 . . ? C028 C01G C01Y 112.1(8) . . ? C028 C01G C00V 112.9(9) . . ? C01Y C01G C00V 107.2(9) . . ? C028 C01G C029 109.5(9) . . ? C01Y C01G C029 104.9(9) . . ? C00V C01G C029 110.0(8) . . ? C012 C01H C018 124.5(10) . . ? C012 C01H O3 123.6(9) . . ? C018 C01H O3 111.9(10) . . ? C00M C01I H01E 109.5 . . ? C00M C01I H01G 109.5 . . ? H01E C01I H01G 109.5 . . ? C00M C01I H01H 109.5 . . ? H01E C01I H01H 109.5 . . ? H01G C01I H01H 109.5 . . ? O16 C01J O6 122.5(10) . . ? O16 C01J C031 127.5(11) . . ? O6 C01J C031 109.9(10) . . ? C02J C01K C02Q 106.0(9) . . ? C02J C01K C033 107.9(10) . . ? C02Q C01K C033 110.6(9) . . ? C02J C01K C01Q 111.1(9) . . ? C02Q C01K C01Q 109.6(10) . . ? C033 C01K C01Q 111.5(9) . . ? C02A C01L C010 118.9(8) . . ? C02A C01L C02O 117.4(9) . . ? C010 C01L C02O 123.7(9) . . ? C01W C01M C011 120.3(9) . . ? C01W C01M C02Y 120.7(9) . . ? C011 C01M C02Y 118.0(9) . . ? C01S C01N C032 110.2(10) . . ? C01S C01N C02E 112.4(9) . . ? C032 C01N C02E 106.1(10) . . ? C01S C01N C024 109.8(9) . . ? C032 C01N C024 110.7(8) . . ? C02E C01N C024 107.7(10) . . ? C02F C01O C02V 105.9(10) . . ? C02F C01O C02R 109.1(9) . . ? C02V C01O C02R 107.0(11) . . ? C02F C01O C00X 111.2(10) . . ? C02V C01O C00X 110.6(8) . . ? C02R C01O C00X 112.7(9) . . ? C017 C01P C00T 117.9(10) . . ? C017 C01P H01P 121.0 . . ? C00T C01P H01P 121.0 . . ? C01E C01Q C011 118.1(9) . . ? C01E C01Q C01K 121.7(9) . . ? C011 C01Q C01K 120.2(8) . . ? C02B C01R H01I 109.5 . . ? C02B C01R H01J 109.5 . . ? H01I C01R H01J 109.5 . . ? C02B C01R H01K 109.5 . . ? H01I C01R H01K 109.5 . . ? H01J C01R H01K 109.5 . . ? C01N C01S H01L 109.5 . . ? C01N C01S H01M 109.5 . . ? H01L C01S H01M 109.5 . . ? C01N C01S H01N 109.5 . . ? H01L C01S H01N 109.5 . . ? H01M C01S H01N 109.5 . . ? C00U C01T C014 122.5(9) . . ? C00U C01T H01T 118.7 . . ? C014 C01T H01T 118.7 . . ? C02G C01U C02L 124.7(10) . . ? C02G C01U O5 115.7(10) . . ? C02L C01U O5 119.6(8) . . ? C027 C01V C035 116.9(9) . . ? C027 C01V C02Y 123.6(10) . . ? C035 C01V C02Y 119.2(11) . . ? C01M C01W C01C 120.9(9) . . ? C01M C01W H01W 119.5 . . ? C01C C01W H01W 119.5 . . ? C02G C01X C014 118.0(9) . . ? C02G C01X C00S 109.8(8) . . ? C014 C01X C00S 110.4(8) . . ? C02G C01X H01X 105.9 . . ? C014 C01X H01X 105.9 . . ? C00S C01X H01X 105.9 . . ? C01G C01Y H01O 109.5 . . ? C01G C01Y H01Q 109.5 . . ? H01O C01Y H01Q 109.5 . . ? C01G C01Y H01R 109.5 . . ? H01O C01Y H01R 109.5 . . ? H01Q C01Y H01R 109.5 . . ? C00S C01Z C21 121.0(10) . . ? C00S C01Z H01Z 119.5 . . ? C21 C01Z H01Z 119.5 . . ? C00W C20 H2A 109.5 . . ? C00W C20 H2B 109.5 . . ? H2A C20 H2B 109.5 . . ? C00W C20 H2C 109.5 . . ? H2A C20 H2C 109.5 . . ? H2B C20 H2C 109.5 . . ? C017 C21 C01Z 118.7(9) . . ? C017 C21 C02I 119.8(10) . . ? C01Z C21 C02I 121.4(10) . . ? C01B C22 C028 125.0(10) . . ? C01B C22 H22 117.5 . . ? C028 C22 H22 117.5 . . ? C03Y O19 C035 130.9(15) . . ? C00Y C024 C025 117.0(9) . . ? C00Y C024 C01N 123.9(8) . . ? C025 C024 C01N 119.1(9) . . ? C01B C025 C024 121.7(9) . . ? C01B C025 H025 119.2 . . ? C024 C025 H025 119.2 . . ? O17 C026 O4 124.8(9) . . ? O17 C026 C02D 124.5(10) . . ? O4 C026 C02D 110.5(9) . . ? C01V C027 C02C 126.0(10) . . ? C01V C027 H027 117.0 . . ? C02C C027 H027 117.0 . . ? C22 C028 C00Y 114.3(10) . . ? C22 C028 C01G 122.2(9) . . ? C00Y C028 C01G 123.4(8) . . ? C01G C029 H02D 109.5 . . ? C01G C029 H02E 109.5 . . ? H02D C029 H02E 109.5 . . ? C01G C029 H02F 109.5 . . ? H02D C029 H02F 109.5 . . ? H02E C029 H02F 109.5 . . ? C019 C02A C01L 120.1(9) . . ? C019 C02A H02G 120.0 . . ? C01L C02A H02G 120.0 . . ? C02S C02B C01R 109.4(10) . . ? C02S C02B C00U 110.8(9) . . ? C01R C02B C00U 110.4(7) . . ? C02S C02B C02Z 108.5(9) . . ? C01R C02B C02Z 106.3(9) . . ? C00U C02B C02Z 111.3(9) . . ? C027 C02C C00R 112.4(10) . . ? C027 C02C C00P 125.1(9) . . ? C00R C02C C00P 122.2(8) . . ? C026 C02D H02H 109.5 . . ? C026 C02D H02I 109.5 . . ? H02H C02D H02I 109.5 . . ? C026 C02D H02J 109.5 . . ? H02H C02D H02J 109.5 . . ? H02I C02D H02J 109.5 . . ? C01N C02E H02K 109.5 . . ? C01N C02E H02L 109.5 . . ? H02K C02E H02L 109.5 . . ? C01N C02E H02M 109.5 . . ? H02K C02E H02M 109.5 . . ? H02L C02E H02M 109.5 . . ? C01O C02F H02N 109.5 . . ? C01O C02F H02O 109.5 . . ? H02N C02F H02O 109.5 . . ? C01O C02F H02P 109.5 . . ? H02N C02F H02P 109.5 . . ? H02O C02F H02P 109.5 . . ? C01U C02G C00Q 115.7(10) . . ? C01U C02G C01X 121.2(9) . . ? C00Q C02G C01X 123.1(8) . . ? C00J C02H H02Q 109.5 . . ? C00J C02H H02R 109.5 . . ? H02Q C02H H02R 109.5 . . ? C00J C02H H02S 109.5 . . ? H02Q C02H H02S 109.5 . . ? H02R C02H H02S 109.5 . . ? C018 C02I C21 112.0(9) . . ? C018 C02I C01B 116.7(8) . . ? C21 C02I C01B 113.5(8) . . ? C018 C02I H02T 104.4 . . ? C21 C02I H02T 104.4 . . ? C01B C02I H02T 104.4 . . ? C01K C02J H02U 109.5 . . ? C01K C02J H02V 109.5 . . ? H02U C02J H02V 109.5 . . ? C01K C02J H02W 109.5 . . ? H02U C02J H02W 109.5 . . ? H02V C02J H02W 109.5 . . ? C02W C02K C02U 108.0(10) . . ? C02W C02K C013 110.2(10) . . ? C02U C02K C013 105.1(10) . . ? C02W C02K C01C 112.8(10) . . ? C02U C02K C01C 110.5(9) . . ? C013 C02K C01C 109.9(10) . . ? C01U C02L C015 117.6(9) . . ? C01U C02L H02X 121.2 . . ? C015 C02L H02X 121.2 . . ? C02O C02M H02Y 109.5 . . ? C02O C02M H02Z 109.5 . . ? H02Y C02M H02Z 109.5 . . ? C02O C02M H02" 109.5 . . ? H02Y C02M H02" 109.5 . . ? H02Z C02M H02" 109.5 . . ? C02T C02N H010 109.5 . . ? C02T C02N H013 109.5 . . ? H010 C02N H013 109.5 . . ? C02T C02N H014 109.5 . . ? H010 C02N H014 109.5 . . ? H013 C02N H014 109.5 . . ? C036 C02O C03G 109.5(13) . . ? C036 C02O C02M 108.8(10) . . ? C03G C02O C02M 112.1(11) . . ? C036 C02O C01L 111.1(9) . . ? C03G C02O C01L 110.4(10) . . ? C02M C02O C01L 104.9(9) . . ? C00O C02P H015 109.5 . . ? C00O C02P H016 109.5 . . ? H015 C02P H016 109.5 . . ? C00O C02P H017 109.5 . . ? H015 C02P H017 109.5 . . ? H016 C02P H017 109.5 . . ? C01K C02Q H018 109.5 . . ? C01K C02Q H019 109.5 . . ? H018 C02Q H019 109.5 . . ? C01K C02Q H020 109.5 . . ? H018 C02Q H020 109.5 . . ? H019 C02Q H020 109.5 . . ? C01O C02R H01S 109.5 . . ? C01O C02R H01U 109.5 . . ? H01S C02R H01U 109.5 . . ? C01O C02R H01V 109.5 . . ? H01S C02R H01V 109.5 . . ? H01U C02R H01V 109.5 . . ? C02B C02S H02A 109.5 . . ? C02B C02S H02B 109.5 . . ? H02A C02S H02B 109.5 . . ? C02B C02S H02C 109.5 . . ? H02A C02S H02C 109.5 . . ? H02B C02S H02C 109.5 . . ? C034 C02T C02X 109.5(10) . . ? C034 C02T C02N 106.9(10) . . ? C02X C02T C02N 107.9(10) . . ? C034 C02T C00L 111.3(10) . . ? C02X C02T C00L 110.0(9) . . ? C02N C02T C00L 111.2(9) . . ? C02K C02U H023 109.5 . . ? C02K C02U H024 109.5 . . ? H023 C02U H024 109.5 . . ? C02K C02U H026 109.5 . . ? H023 C02U H026 109.5 . . ? H024 C02U H026 109.5 . . ? C01O C02V H028 109.5 . . ? C01O C02V H029 109.5 . . ? H028 C02V H029 109.5 . . ? C01O C02V H030 109.5 . . ? H028 C02V H030 109.5 . . ? H029 C02V H030 109.5 . . ? C02K C02W H031 109.5 . . ? C02K C02W H032 109.5 . . ? H031 C02W H032 109.5 . . ? C02K C02W H033 109.5 . . ? H031 C02W H033 109.5 . . ? H032 C02W H033 109.5 . . ? C02T C02X H034 109.5 . . ? C02T C02X H035 109.5 . . ? H034 C02X H035 109.5 . . ? C02T C02X H036 109.5 . . ? H034 C02X H036 109.5 . . ? H035 C02X H036 109.5 . . ? C016 C02Y C01V 113.4(9) . . ? C016 C02Y C01M 112.8(10) . . ? C01V C02Y C01M 112.9(9) . . ? C016 C02Y H037 105.6 . . ? C01V C02Y H037 105.6 . . ? C01M C02Y H037 105.6 . . ? C02B C02Z H038 109.5 . . ? C02B C02Z H039 109.5 . . ? H038 C02Z H039 109.5 . . ? C02B C02Z H03A 109.5 . . ? H038 C02Z H03A 109.5 . . ? H039 C02Z H03A 109.5 . . ? C00X C030 C019 123.5(10) . . ? C00X C030 H03B 118.3 . . ? C019 C030 H03B 118.3 . . ? C01J C031 H03C 109.5 . . ? C01J C031 H03D 109.5 . . ? H03C C031 H03D 109.5 . . ? C01J C031 H03E 109.5 . . ? H03C C031 H03E 109.5 . . ? H03D C031 H03E 109.5 . . ? C01N C032 H03F 109.5 . . ? C01N C032 H03G 109.5 . . ? H03F C032 H03G 109.5 . . ? C01N C032 H03H 109.5 . . ? H03F C032 H03H 109.5 . . ? H03G C032 H03H 109.5 . . ? C01K C033 H03I 109.5 . . ? C01K C033 H03J 109.5 . . ? H03I C033 H03J 109.5 . . ? C01K C033 H03K 109.5 . . ? H03I C033 H03K 109.5 . . ? H03J C033 H03K 109.5 . . ? C02T C034 H03L 109.5 . . ? C02T C034 H03M 109.5 . . ? H03L C034 H03M 109.5 . . ? C02T C034 H03N 109.5 . . ? H03L C034 H03N 109.5 . . ? H03M C034 H03N 109.5 . . ? C00Z C035 O19 125.4(13) . . ? C00Z C035 C01V 119.8(12) . . ? O19 C035 C01V 114.6(10) . . ? C02O C036 H03O 109.5 . . ? C02O C036 H03P 109.5 . . ? H03O C036 H03P 109.5 . . ? C02O C036 H03Q 109.5 . . ? H03O C036 H03Q 109.5 . . ? H03P C036 H03Q 109.5 . . ? O15 C037 O7 124.1(11) . . ? O15 C037 C038 127.3(12) . . ? O7 C037 C038 108.6(12) . . ? C037 C038 H03R 109.5 . . ? C037 C038 H03S 109.5 . . ? H03R C038 H03S 109.5 . . ? C037 C038 H03T 109.5 . . ? H03R C038 H03T 109.5 . . ? H03S C038 H03T 109.5 . . ? C03Y C03B H03U 109.5 . . ? C03Y C03B H03V 109.5 . . ? H03U C03B H03V 109.5 . . ? C03Y C03B H03W 109.5 . . ? H03U C03B H03W 109.5 . . ? H03V C03B H03W 109.5 . . ? O19 C03Y O20A 116(2) . . ? O19 C03Y C03B 123(2) . . ? O20A C03Y C03B 119(2) . . ? O19 C03Y O20B 78.3(17) . . ? O20A C03Y O20B 110(2) . . ? C03B C03Y O20B 98.5(16) . . ? C02O C03G H03Z 109.5 . . ? C02O C03G H03X 109.5 . . ? H03Z C03G H03X 109.5 . . ? C02O C03G H03Y 109.5 . . ? H03Z C03G H03Y 109.5 . . ? H03X C03G H03Y 109.5 . . ? 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 O01 C1O 1.57(3) . ? O02 C2O 1.22(4) . ? O03 C06 1.86(4) . ? O20A C03Y 1.37(3) . ? O20B C03Y 1.64(3) . ? C01 C03 1.45(4) . ? C01 C02 1.54(4) . ? C01 H040 0.9900 . ? C01 H041 0.9900 . ? C02 C04 1.46(4) . ? C02 H042 0.9900 . ? C02 H043 0.9900 . ? C03 C05 1.54(4) . ? C03 H044 0.9900 . ? C03 H045 0.9900 . ? C04 C06 1.54(4) . ? C04 H04A 0.9900 . ? C04 H04B 0.9900 . ? C05 H05A 0.9800 . ? C05 H05B 0.9800 . ? C05 H05C 0.9800 . ? C06 H06A 0.9800 . ? C06 H06B 0.9800 . ? C06 H06C 0.9800 . ? C1 C2 1.36(4) . ? C2 C5 1.68(4) . ? C2 C3 1.84(5) . ? C3 C4B 1.52(4) . ? C3 C4A 1.75(4) . ? C4A C6 1.50(3) . ? C4A C4B 1.73(4) . ? C4B C6 1.67(4) . ? C4B C8 1.95(4) . ? C6 C10 1.58(5) . ? C6 C7 1.78(3) . ? C6 C8 1.86(3) . ? C7 C10 1.71(5) . ? C8 C10 1.55(5) . ? O1 C00O 1.382(12) . ? O1 C00N 1.407(13) . ? O2 C00J 1.340(11) . ? O2 C00T 1.412(11) . ? O3 C00W 1.365(13) . ? O3 C01H 1.411(13) . ? O4 C026 1.358(12) . ? O4 C00R 1.418(12) . ? O5 C00M 1.382(12) . ? O5 C01U 1.429(12) . ? O6 C01J 1.341(13) . ? O6 C017 1.416(13) . ? O7 C037 1.407(14) . ? O7 C015 1.417(13) . ? O8 C00K 1.390(12) . ? O8 H8O 0.9983 . ? O9 C00J 1.235(12) . ? O10 C00Y 1.387(11) . ? O10 H10O 1.2683 . ? O11 C01E 1.371(12) . ? O11 H11O 1.4271 . ? O12 C00M 1.189(13) . ? O13 C00O 1.195(14) . ? O14 C010 1.399(12) . ? O14 H14O 1.1744 . ? O15 C037 1.205(15) . ? O16 C01J 1.235(14) . ? O17 C026 1.204(12) . ? O18 C00W 1.211(14) . ? C00J C02H 1.461(14) . ? C00K C00L 1.382(14) . ? C00K C00U 1.397(13) . ? C00L C01F 1.480(15) . ? C00L C02T 1.558(14) . ? C00M C01I 1.466(16) . ? C00N C012 1.369(14) . ? C00N C01D 1.397(13) . ? C00O C02P 1.536(17) . ? C00P C02C 1.490(15) . ? C00P C01D 1.510(14) . ? C00P C019 1.542(13) . ? C00P H00P 1.0000 . ? C00Q C016 1.406(16) . ? C00Q C02G 1.436(15) . ? C00Q H00Q 0.9500 . ? C00R C00Z 1.323(16) . ? C00R C02C 1.452(16) . ? C00S C00T 1.375(15) . ? C00S C01Z 1.403(13) . ? C00S C01X 1.542(15) . ? C00T C01P 1.407(15) . ? C00U C01T 1.411(13) . ? C00U C02B 1.548(13) . ? C00V C01G 1.516(15) . ? C00V H00A 0.9800 . ? C00V H00B 0.9800 . ? C00V H00C 0.9800 . ? C00W C20 1.477(17) . ? C00X C030 1.360(14) . ? C00X C010 1.399(15) . ? C00X C01O 1.564(14) . ? C00Y C024 1.394(15) . ? C00Y C028 1.420(15) . ? C00Z C035 1.371(16) . ? C00Z H00Z 0.9500 . ? C010 C01L 1.424(15) . ? C011 C01M 1.383(15) . ? C011 C01Q 1.397(14) . ? C011 H011 0.9500 . ? C012 C01H 1.385(15) . ? C012 H012 0.9500 . ? C013 C02K 1.545(18) . ? C013 H01A 0.9800 . ? C013 H01B 0.9800 . ? C013 H01C 0.9800 . ? C014 C01F 1.372(14) . ? C014 C01T 1.424(12) . ? C014 C01X 1.505(14) . ? C015 C016 1.391(14) . ? C015 C02L 1.392(14) . ? C016 C02Y 1.506(17) . ? C017 C21 1.359(16) . ? C017 C01P 1.393(14) . ? C018 C01H 1.397(14) . ? C018 C01A 1.454(15) . ? C018 C02I 1.513(15) . ? C019 C030 1.390(14) . ? C019 C02A 1.397(13) . ? C01A C01D 1.347(15) . ? C01A H01D 0.9500 . ? C01B C22 1.372(14) . ? C01B C025 1.373(14) . ? C01B C02I 1.540(13) . ? C01C C01W 1.407(15) . ? C01C C01E 1.441(14) . ? C01C C02K 1.550(14) . ? C01E C01Q 1.385(13) . ? C01F H01F 0.9500 . ? C01G C028 1.496(15) . ? C01G C01Y 1.514(14) . ? C01G C029 1.602(17) . ? C01I H01E 0.9800 . ? C01I H01G 0.9800 . ? C01I H01H 0.9800 . ? C01J C031 1.452(18) . ? C01K C02J 1.532(15) . ? C01K C02Q 1.542(17) . ? C01K C033 1.550(17) . ? C01K C01Q 1.553(14) . ? C01L C02A 1.399(14) . ? C01L C02O 1.602(12) . ? C01M C01W 1.379(14) . ? C01M C02Y 1.585(15) . ? C01N C01S 1.499(16) . ? C01N C032 1.518(15) . ? C01N C02E 1.583(17) . ? C01N C024 1.585(14) . ? C01O C02F 1.527(18) . ? C01O C02V 1.547(16) . ? C01O C02R 1.555(17) . ? C01P H01P 0.9500 . ? C01R C02B 1.520(14) . ? C01R H01I 0.9800 . ? C01R H01J 0.9800 . ? C01R H01K 0.9800 . ? C01S H01L 0.9800 . ? C01S H01M 0.9800 . ? C01S H01N 0.9800 . ? C01T H01T 0.9500 . ? C01U C02G 1.378(14) . ? C01U C02L 1.385(15) . ? C01V C027 1.345(15) . ? C01V C035 1.427(18) . ? C01V C02Y 1.517(14) . ? C01W H01W 0.9500 . ? C01X C02G 1.493(15) . ? C01X H01X 1.0000 . ? C01Y H01O 0.9800 . ? C01Y H01Q 0.9800 . ? C01Y H01R 0.9800 . ? C01Z C21 1.416(15) . ? C01Z H01Z 0.9500 . ? C20 H2A 0.9800 . ? C20 H2B 0.9800 . ? C20 H2C 0.9800 . ? C21 C02I 1.520(13) . ? C22 C028 1.386(14) . ? C22 H22 0.9500 . ? O19 C03Y 1.22(2) . ? O19 C035 1.394(17) . ? C024 C025 1.407(14) . ? C025 H025 0.9500 . ? C026 C02D 1.512(15) . ? C027 C02C 1.435(14) . ? C027 H027 0.9500 . ? C029 H02D 0.9800 . ? C029 H02E 0.9800 . ? C029 H02F 0.9800 . ? C02A H02G 0.9500 . ? C02B C02S 1.519(16) . ? C02B C02Z 1.580(17) . ? C02D H02H 0.9800 . ? C02D H02I 0.9800 . ? C02D H02J 0.9800 . ? C02E H02K 0.9800 . ? C02E H02L 0.9800 . ? C02E H02M 0.9800 . ? C02F H02N 0.9800 . ? C02F H02O 0.9800 . ? C02F H02P 0.9800 . ? C02H H02Q 0.9800 . ? C02H H02R 0.9800 . ? C02H H02S 0.9800 . ? C02I H02T 1.0000 . ? C02J H02U 0.9800 . ? C02J H02V 0.9800 . ? C02J H02W 0.9800 . ? C02K C02W 1.466(17) . ? C02K C02U 1.527(17) . ? C02L H02X 0.9500 . ? C02M C02O 1.591(17) . ? C02M H02Y 0.9800 . ? C02M H02Z 0.9800 . ? C02M H02" 0.9800 . ? C02N C02T 1.531(15) . ? C02N H010 0.9800 . ? C02N H013 0.9800 . ? C02N H014 0.9800 . ? C02O C036 1.441(19) . ? C02O C03G 1.52(2) . ? C02P H015 0.9800 . ? C02P H016 0.9800 . ? C02P H017 0.9800 . ? C02Q H018 0.9800 . ? C02Q H019 0.9800 . ? C02Q H020 0.9800 . ? C02R H01S 0.9800 . ? C02R H01U 0.9800 . ? C02R H01V 0.9800 . ? C02S H02A 0.9800 . ? C02S H02B 0.9800 . ? C02S H02C 0.9800 . ? C02T C034 1.501(18) . ? C02T C02X 1.521(17) . ? C02U H023 0.9800 . ? C02U H024 0.9800 . ? C02U H026 0.9800 . ? C02V H028 0.9800 . ? C02V H029 0.9800 . ? C02V H030 0.9800 . ? C02W H031 0.9800 . ? C02W H032 0.9800 . ? C02W H033 0.9800 . ? C02X H034 0.9800 . ? C02X H035 0.9800 . ? C02X H036 0.9800 . ? C02Y H037 1.0000 . ? C02Z H038 0.9800 . ? C02Z H039 0.9800 . ? C02Z H03A 0.9800 . ? C030 H03B 0.9500 . ? C031 H03C 0.9800 . ? C031 H03D 0.9800 . ? C031 H03E 0.9800 . ? C032 H03F 0.9800 . ? C032 H03G 0.9800 . ? C032 H03H 0.9800 . ? C033 H03I 0.9800 . ? C033 H03J 0.9800 . ? C033 H03K 0.9800 . ? C034 H03L 0.9800 . ? C034 H03M 0.9800 . ? C034 H03N 0.9800 . ? C036 H03O 0.9800 . ? C036 H03P 0.9800 . ? C036 H03Q 0.9800 . ? C037 C038 1.492(18) . ? C038 H03R 0.9800 . ? C038 H03S 0.9800 . ? C038 H03T 0.9800 . ? C03B C03Y 1.42(3) . ? C03B H03U 0.9800 . ? C03B H03V 0.9800 . ? C03B H03W 0.9800 . ? C03G H03Z 0.9800 . ? C03G H03X 0.9800 . ? C03G H03Y 0.9800 . ?