#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:46:11 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296485 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249348.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_7249348 loop_ _publ_author_name 'Li, Ying-Yu' 'Qiu, Qi-Ming' 'Fan, Si-Jie' 'Xu, Jian-Jie' 'Mou, Wen-Long' 'Hou, Chuan-Bing' 'Liu, Min' 'Yang, Yu-Ping' 'Dai, Li-Xiong' 'Han, Hong-Liang' 'Jin, Qiong-Hua' _publ_section_title ; A series of rare-earth phosphine-oxygen complexes containing [PW12O40]3− with highly efficient photocatalytic degradation of MB ; _journal_issue 40 _journal_name_full CrystEngComm _journal_page_first 5809 _journal_page_last 5819 _journal_paper_doi 10.1039/D4CE00851K _journal_volume 26 _journal_year 2024 _chemical_formula_sum 'C42 H100 O60 P7 Tb W12' _chemical_formula_weight 4147.12 _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 mixed _audit_creation_method SHELXL-2019/2 _audit_update_record ; 2023-03-10 deposited with the CCDC. 2024-09-12 downloaded from the CCDC. ; _cell_angle_alpha 79.203(2) _cell_angle_beta 83.359(3) _cell_angle_gamma 88.955(4) _cell_formula_units_Z 2 _cell_length_a 15.7502(18) _cell_length_b 16.1810(17) _cell_length_c 21.056(3) _cell_measurement_reflns_used 3949 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.272 _cell_measurement_theta_min 2.258 _cell_volume 5235.8(11) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1401 _diffrn_reflns_av_unetI/netI 0.1917 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 26302 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 25.019 _diffrn_reflns_theta_max 25.019 _diffrn_reflns_theta_min 1.830 _exptl_absorpt_coefficient_mu 13.980 _exptl_absorpt_correction_T_max 0.2450 _exptl_absorpt_correction_T_min 0.1022 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_density_diffrn 2.631 _exptl_crystal_F_000 3780 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.190 _exptl_crystal_size_min 0.140 _refine_diff_density_max 4.324 _refine_diff_density_min -6.076 _refine_diff_density_rms 0.574 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.173 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1021 _refine_ls_number_reflns 18049 _refine_ls_number_restraints 4429 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.1799 _refine_ls_R_factor_gt 0.1018 _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^)+(0.0785P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2291 _refine_ls_wR_factor_ref 0.2516 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8390 _reflns_number_total 18049 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00851k21.cif _cod_data_source_block 221123d_sq _cod_depositor_comments 'Adding full bibliography for 7249339--7249349.cif.' _cod_original_cell_volume 5235.7(10) _cod_database_code 7249348 _shelx_shelxl_version_number 2019/2 _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 0.102 _shelx_estimated_absorpt_t_max 0.245 _shelx_res_file ; TITL 221123d in P-1 221123d_sq.res created by SHELXL-2019/2 at 17:46:58 on 02-Mar-2023 CELL 0.71073 15.7502 16.1810 21.0556 79.203 83.359 88.955 ZERR 2.00 0.0018 0.0017 0.0025 0.002 0.003 0.004 LATT 1 SFAC C H O P Tb W UNIT 84 200 120 14 2 24 OMIT 1 -2 1 OMIT 2 0 2 OMIT -3 3 4 OMIT -1 4 2 OMIT -16 7 4 OMIT 17 2 10 OMIT -2 1 0 OMIT -1 0 2 OMIT 2 1 6 OMIT -5 17 6 OMIT -4 -1 23 OMIT 2 2 0 OMIT 1 2 1 OMIT -4 17 9 OMIT -1 -1 2 OMIT 2 0 3 OMIT 5 17 11 OMIT 11 -13 7 OMIT -6 -3 3 OMIT 12 9 19 OMIT -1 2 2 OMIT -2 6 2 OMIT -4 18 10 OMIT -8 12 5 OMIT -13 -2 13 OMIT -1 1 1 OMIT 4 -1 4 OMIT 3 -1 3 OMIT -4 -6 18 OMIT -14 -3 13 OMIT 6 -4 2 OMIT -6 -11 14 OMIT -13 -2 15 OMIT -8 15 13 OMIT -4 16 10 OMIT -2 -1 3 OMIT 11 -13 5 OMIT 0 1 2 OMIT -7 12 6 OMIT 3 0 2 OMIT -6 -3 2 OMIT -8 -10 14 OMIT 0 17 14 OMIT -4 1 3 OMIT -7 -3 3 OMIT 11 10 19 OMIT -4 2 3 OMIT 11 10 16 OMIT 3 3 3 OMIT 6 14 0 OMIT 3 -5 4 OMIT 0 1 3 OMIT -3 1 3 OMIT 13 0 18 OMIT -2 2 2 OMIT -2 2 8 OMIT 1 0 17 OMIT -7 -14 3 OMIT -8 -9 1 OMIT 4 1 1 OMIT 7 -1 3 OMIT -7 11 7 OMIT 1 17 13 OMIT -7 16 10 OMIT 12 -12 7 OMIT -3 -13 5 OMIT -1 4 21 OMIT -6 -12 2 OMIT -6 -12 1 OMIT -7 12 8 OMIT -4 -10 15 OMIT 4 2 19 OMIT -5 -6 18 OMIT 4 2 8 OMIT -3 3 3 OMIT 11 8 19 OMIT 1 2 2 OMIT -6 15 5 OMIT 2 -1 1 OMIT 1 -8 2 OMIT -14 6 0 OMIT 2 -7 2 OMIT -4 -5 6 OMIT -4 -9 15 OMIT 7 1 7 OMIT -3 -4 6 OMIT 14 9 16 OMIT 5 17 6 OMIT -3 17 10 OMIT -13 -3 14 OMIT -4 -4 3 OMIT -8 -11 13 OMIT 0 -4 4 OMIT -2 1 2 OMIT -2 -1 2 OMIT -9 3 15 OMIT 16 -4 10 OMIT 2 -1 6 OMIT -10 -6 16 OMIT -4 17 11 OMIT -1.00 50.04 L.S. 24 0 203 ACTA BOND $h FMAP 2 PLAN 20 CONF SIZE 0.30 0.19 0.14 dfix 2.16 0.01 h13c h35b h24c h59a dfix 2.16 0.01 h16a h24a h22b h24a h22b h24b h33a h35a h33a h35c dfix 1.43 0.01 o51 c23 DFIX 2.43 0.02 o54 c33 o55 c35 o55 c36 o57 c38 o57 c39 o58 c41 o58 c42 DFIX 2.43 0.02 o51 c24 o51 c25 o52 c27 o52 c28 o54 c32 DFIX 2.43 0.02 o46 c14 o48 c18 o48 c19 o49 c21 o49 c22 DFIX 2.43 0.02 o42 c4 o42 c5 o43 c7 o43 c8 o45 c10 o45 c11 o46 c13 DFIX 2.54 0.02 c24 c25 c27 c28 c32 c33 c35 c36 c38 c39 c41 c42 DFIX 2.54 0.02 c4 c5 c7 c8 c10 c11 c13 c14 c18 c19 c21 c22 DFIX 1.53 0.01 c31 c33 c34 c35 c34 c36 c37 c38 c37 c39 c40 c41 c40 c42 DFIX 1.53 0.01 c23 c24 c23 c25 c26 c27 c26 c28 c29 c30 c31 c32 DFIX 1.53 0.01 c12 c14 c15 c16 c17 c18 c17 c19 c20 c21 c20 c22 DFIX 1.53 0.01 c1 c2 c3 c4 c3 c5 c6 c7 c6 c8 c9 c10 c9 c11 c12 c13 DFIX 1.58 0.01 p1 o1 p1 o2 p1 o3 p1 o4 SADI 0.02 o1 o2 o1 o3 o1 o4 o2 o3 o2 o4 o3 o4 DFIX 1.58 0.01 p1 o1' p1 o2' p1 o3' p1 o4' SADI 0.02 o1' o2' o1' o3' o1' o4' o2' o3' o2' o4' o3' o4' SIMU 0.02 0.04 3.8 ISOR 0.01 w12 o30 o39 o35 o40 isor 0.005 o37 o38 HTAB BIND O7 W4 FREE O23 C12 ABIN WGHT 0.078500 FVAR 0.02171 0.51293 W1 6 0.114432 0.409420 0.330759 11.00000 0.03076 0.03605 = 0.02474 -0.00600 -0.00302 -0.01098 W2 6 0.237072 0.260921 0.428776 11.00000 0.04229 0.05740 = 0.01083 -0.00548 -0.00397 -0.02441 W3 6 0.301791 0.069296 0.376986 11.00000 0.02575 0.05201 = 0.01692 0.00001 -0.00119 -0.00122 W4 6 0.234642 0.020898 0.232248 11.00000 0.01950 0.04306 = 0.02619 -0.00881 0.00139 -0.00379 W5 6 0.111009 0.168912 0.135104 11.00000 0.03099 0.04561 = 0.00730 -0.00336 0.00089 -0.01782 W6 6 0.048400 0.361278 0.185629 11.00000 0.02621 0.04263 = 0.01507 0.00434 0.00329 -0.00288 W7 6 0.265910 0.408572 0.191905 11.00000 0.02412 0.03997 = 0.02676 0.00439 0.00432 -0.02544 W8 6 0.391727 0.262632 0.290532 11.00000 0.01296 0.06264 = 0.03437 -0.01011 0.00326 -0.02438 W9 6 0.328932 0.213914 0.144906 11.00000 0.01380 0.06228 = 0.01497 -0.00462 0.00926 -0.01311 W10 6 0.018971 0.217937 0.418782 11.00000 0.01702 0.05173 = 0.01062 -0.00366 0.00809 -0.01134 W11 6 0.082555 0.023508 0.371190 11.00000 0.01966 0.03793 = 0.01678 0.00426 0.00364 -0.01502 W12 6 -0.042929 0.167563 0.273236 11.00000 0.00931 0.04349 = 0.02573 -0.00592 0.00610 -0.01705 TB1 5 0.680613 0.713497 0.267680 11.00000 0.01178 0.03698 = 0.00891 -0.00146 0.00503 -0.01238 PART 1 O1 3 0.144435 0.259050 0.341667 21.00000 0.02631 0.04847 = 0.02363 -0.00214 0.00037 -0.01459 O2 3 0.192649 0.119733 0.307271 21.00000 0.02719 0.04917 = 0.02284 -0.00344 0.00154 -0.01079 O3 3 0.101244 0.223689 0.235813 21.00000 0.02529 0.04603 = 0.02219 -0.00329 0.00284 -0.01194 O4 3 0.257756 0.259549 0.242670 21.00000 0.02699 0.05080 = 0.02576 -0.00395 0.00198 -0.01231 PART 2 O1' 3 0.090732 0.173257 0.320488 -21.00000 0.02533 0.04721 = 0.02243 -0.00414 0.00285 -0.01074 O2' 3 0.204972 0.169797 0.222789 -21.00000 0.02457 0.04799 = 0.02262 -0.00210 0.00298 -0.01234 O3' 3 0.247892 0.206777 0.327566 -21.00000 0.02826 0.05083 = 0.02296 -0.00477 0.00474 -0.01451 O4' 3 0.159259 0.311332 0.254730 -21.00000 0.02835 0.04830 = 0.02397 -0.00278 0.00422 -0.01361 PART 0 O5 3 0.192369 0.367104 0.391319 11.00000 0.03407 0.05724 = 0.03651 0.00385 0.00180 -0.01509 O6 3 0.272173 0.153232 0.432431 11.00000 0.04010 0.05685 = 0.02946 -0.00085 0.01217 -0.01008 O7 3 0.302113 0.019637 0.301046 11.00000 0.03115 0.05936 = 0.02668 -0.00646 0.00376 -0.01090 O8 3 0.159087 0.060645 0.171530 11.00000 0.02941 0.05295 = 0.03155 0.00227 -0.00004 -0.01073 O9 3 0.078591 0.279782 0.133706 11.00000 0.03280 0.05162 = 0.02633 -0.00187 0.01844 -0.01048 O10 3 0.050969 0.407600 0.263491 11.00000 0.03004 0.05539 = 0.02821 -0.00276 0.00265 -0.01617 O11 3 0.206443 0.440777 0.270642 11.00000 0.03301 0.05148 = 0.03089 -0.00758 0.00455 -0.01579 O12 3 0.334305 0.289933 0.370263 11.00000 0.03419 0.04988 = 0.03323 -0.00513 0.01068 -0.01332 O13 3 0.384803 0.146636 0.330930 11.00000 0.03700 0.06175 = 0.03112 -0.00280 0.00857 -0.01568 O14 3 0.314599 0.101224 0.180361 11.00000 0.03389 0.05817 = 0.03281 0.00415 -0.00228 -0.01757 O15 3 0.223268 0.207730 0.106970 11.00000 0.02724 0.05204 = 0.02911 0.01111 -0.00142 -0.01272 O16 3 0.158124 0.405540 0.160546 11.00000 0.02666 0.05243 = 0.02458 -0.00064 0.00593 -0.01343 O17 3 0.351330 0.368269 0.248102 11.00000 0.03275 0.05864 = 0.03329 -0.00615 0.00222 -0.01181 O18 3 0.398767 0.226218 0.211363 11.00000 0.03458 0.06120 = 0.02959 -0.00379 0.00024 -0.01151 O19 3 0.303465 0.325313 0.143167 11.00000 0.03147 0.05509 = 0.02671 -0.00076 0.00007 -0.00751 O20 3 0.035605 0.332023 0.380263 11.00000 0.03476 0.05627 = 0.03052 0.00561 0.00099 -0.01836 O21 3 0.125496 0.228551 0.455394 11.00000 0.02849 0.05290 = 0.02974 0.00842 0.00555 -0.01701 O22 3 0.195141 0.020655 0.403522 11.00000 0.02700 0.05537 = 0.02266 -0.00063 0.00453 -0.01016 O23 3 0.143419 -0.011442 0.297398 11.00000 0.02910 0.04786 = 0.02320 -0.00992 0.00318 -0.01096 O24 3 0.014048 0.141824 0.193251 11.00000 0.03031 0.03987 = 0.02697 -0.00816 0.01086 -0.00855 O25 3 -0.035647 0.281906 0.230150 11.00000 0.03269 0.05325 = 0.03122 -0.00065 0.01539 -0.01613 O26 3 0.047257 0.107559 0.420142 11.00000 0.03211 0.05207 = 0.02193 -0.00234 0.00078 -0.00777 O27 3 -0.003019 0.064624 0.317218 11.00000 0.03067 0.04869 = 0.02821 -0.00111 -0.00064 -0.00468 O28 3 -0.043240 0.207518 0.352296 11.00000 0.03515 0.05237 = 0.02665 -0.00557 -0.00219 -0.01055 O29 3 0.086510 0.500750 0.351385 11.00000 0.04529 0.03030 = 0.05220 -0.00099 0.01953 0.00384 O30 3 0.267603 0.285639 0.495060 11.00000 0.03343 0.05698 = 0.02928 -0.00907 -0.00854 -0.01752 O31 3 0.358178 -0.003795 0.423735 11.00000 0.04421 0.08300 = 0.02749 0.02335 -0.00278 -0.00368 O32 3 0.263136 -0.071354 0.214171 11.00000 0.02584 0.03573 = 0.04707 -0.00203 0.01277 0.00341 O33 3 0.080874 0.149500 0.066963 11.00000 0.01697 0.05708 = 0.00666 -0.00390 -0.00127 -0.01245 O34 3 -0.008921 0.427350 0.138401 11.00000 0.03578 0.06797 = 0.01096 0.00733 -0.00367 -0.00900 O35 3 0.310873 0.497924 0.147215 11.00000 0.05718 0.06523 = 0.04994 0.01394 0.00237 -0.02946 O36 3 0.490743 0.288964 0.295577 11.00000 0.01743 0.08329 = 0.05223 -0.00966 0.01346 -0.03653 O37 3 0.400143 0.215231 0.081343 11.00000 0.03295 0.05342 = 0.02968 0.01144 0.00990 -0.00291 O38 3 -0.056761 0.217447 0.481665 11.00000 0.02870 0.05106 = 0.03029 0.00922 0.01170 -0.00150 O39 3 0.035201 -0.065099 0.413314 11.00000 0.05212 0.03883 = 0.02060 0.00462 0.01556 -0.01396 O40 3 -0.145447 0.145028 0.270683 11.00000 0.01688 0.05177 = 0.05333 -0.00725 0.00523 -0.02265 O41 3 0.700475 0.818431 0.172483 11.00000 0.03234 0.05372 = 0.02784 -0.00660 0.00701 -0.01439 O42 3 0.836755 0.892511 0.110986 11.00000 0.03902 0.06159 = 0.03761 -0.00385 0.01343 -0.02031 O43 3 0.683537 0.909575 0.070261 11.00000 0.04339 0.06110 = 0.02726 -0.00057 0.01186 -0.00781 O44 3 0.699992 0.624338 0.187984 11.00000 0.03139 0.05173 = 0.02668 -0.00966 0.00196 -0.01346 O45 3 0.779718 0.564844 0.098714 11.00000 0.03854 0.05632 = 0.03007 -0.00987 0.00695 -0.01012 O46 3 0.618489 0.567218 0.106851 11.00000 0.04515 0.05859 = 0.03294 -0.01259 0.00458 -0.01183 O47 3 0.828473 0.720136 0.240879 11.00000 0.02719 0.05266 = 0.03237 -0.00418 0.00695 -0.00947 O48 3 0.950699 0.703916 0.157337 11.00000 0.03159 0.06426 = 0.04206 -0.00270 0.01566 -0.01064 O49 3 0.977855 0.682718 0.279094 11.00000 0.03866 0.06168 = 0.05309 -0.01385 0.00116 -0.01959 O50 3 0.720718 0.582617 0.326109 11.00000 0.03001 0.04383 = 0.03256 -0.00533 0.00468 -0.00881 O51 3 0.759213 0.462947 0.410925 11.00000 0.04789 0.05981 = 0.03943 -0.00455 -0.00164 -0.01003 O52 3 0.728735 0.435161 0.303388 11.00000 0.03187 0.05124 = 0.03629 -0.00781 -0.00624 -0.00968 O53 3 0.547601 0.708975 0.232263 11.00000 0.02598 0.04964 = 0.02560 -0.01211 0.00171 -0.01298 O54 3 0.472929 0.718199 0.133154 11.00000 0.03602 0.05785 = 0.03141 -0.01438 0.00322 -0.01906 O55 3 0.382555 0.724898 0.241607 11.00000 0.02889 0.05751 = 0.03735 -0.01066 0.00827 -0.01715 O56 3 0.617855 0.839868 0.290613 11.00000 0.02635 0.04665 = 0.02052 -0.01417 0.00439 -0.00563 O57 3 0.533185 0.950661 0.341988 11.00000 0.02940 0.05332 = 0.02328 -0.02535 0.00003 0.00071 O58 3 0.609780 0.984262 0.232078 11.00000 0.03251 0.04998 = 0.02958 -0.01085 -0.00026 -0.01097 O59 3 0.740328 0.746147 0.360240 11.00000 0.04401 0.05995 = 0.02455 -0.01395 -0.00282 -0.01150 AFIX 3 H59A 2 0.715168 0.724787 0.397931 11.00000 -1.20000 H59B 2 0.791707 0.729847 0.351481 11.00000 -1.20000 AFIX 0 O60 3 0.578431 0.669802 0.366594 11.00000 0.03102 0.05900 = 0.01126 -0.00082 0.01365 -0.00836 AFIX 3 H60A 2 0.533370 0.650643 0.354664 11.00000 -1.50000 H60C 2 0.565391 0.712702 0.384324 11.00000 -1.50000 AFIX 0 P1 4 0.174546 0.215463 0.281639 11.00000 0.01657 0.03485 = 0.01110 -0.00785 0.00199 -0.01822 P2 4 0.747054 0.848604 0.109281 11.00000 0.03395 0.04859 = 0.02097 -0.00034 0.00752 -0.01694 P4 4 0.910936 0.672322 0.230798 11.00000 0.02524 0.05230 = 0.03354 -0.00522 0.00596 -0.01108 P5 4 0.766262 0.503187 0.336973 11.00000 0.02832 0.04543 = 0.02936 -0.00786 0.00097 -0.00529 P6 4 0.472717 0.747034 0.201045 11.00000 0.01814 0.05279 = 0.02014 -0.01085 0.00173 -0.02079 P3 4 0.700037 0.616405 0.118835 11.00000 0.02547 0.05050 = 0.02524 -0.01413 0.00501 -0.00944 P7 4 0.560823 0.911729 0.281380 11.00000 0.01980 0.04774 = 0.01766 -0.01058 0.00045 -0.01186 AFIX 9 C1 1 0.780164 0.766928 0.062646 11.00000 0.03667 0.05516 = 0.02727 -0.00527 0.01031 -0.01234 AFIX 23 H1A 2 0.800374 0.791975 0.018032 11.00000 -1.20000 H1B 2 0.825987 0.733727 0.081598 11.00000 -1.20000 AFIX 5 C2 1 0.701456 0.711235 0.064763 11.00000 0.03891 0.05632 = 0.02491 -0.00878 0.00644 -0.01058 AFIX 23 H2A 2 0.698430 0.699784 0.021477 11.00000 -1.20000 H2B 2 0.650644 0.742564 0.076110 11.00000 -1.20000 AFIX 5 C3 1 0.850337 0.972665 0.135683 11.00000 0.04994 0.07156 = 0.04219 -0.00271 0.00952 -0.02048 AFIX 13 H3 2 0.811802 1.017342 0.118364 11.00000 -1.20000 AFIX 5 C4 1 0.944348 0.995819 0.112062 11.00000 0.07045 0.12995 = 0.09868 0.00567 0.03167 -0.04202 AFIX 33 H4A 2 0.958224 1.046674 0.125936 11.00000 -1.50000 H4B 2 0.980395 0.951108 0.130073 11.00000 -1.50000 H4C 2 0.953171 1.004146 0.065417 11.00000 -1.50000 AFIX 5 C5 1 0.834697 0.949866 0.209675 11.00000 0.04947 0.08933 = 0.06342 0.00513 0.00649 -0.03532 AFIX 33 H5A 2 0.842548 0.998903 0.227935 11.00000 -1.50000 H5B 2 0.777341 0.929200 0.222508 11.00000 -1.50000 H5C 2 0.874350 0.907134 0.225184 11.00000 -1.50000 AFIX 5 C6 1 0.692792 0.939814 0.001587 11.00000 0.04219 0.05783 = 0.02783 -0.00302 0.00942 -0.00734 AFIX 13 H6 2 0.713949 0.893046 -0.019372 11.00000 -1.20000 AFIX 5 C7 1 0.759554 1.009893 -0.017210 11.00000 0.06005 0.07981 = 0.04323 0.00608 -0.00239 -0.00843 AFIX 33 H7A 2 0.764930 1.029431 -0.063449 11.00000 -1.50000 H7B 2 0.742125 1.055609 0.004494 11.00000 -1.50000 H7C 2 0.813618 0.988739 -0.004503 11.00000 -1.50000 AFIX 5 C8 1 0.605274 0.964213 -0.020358 11.00000 0.06411 0.08764 = 0.04914 0.00298 0.00170 0.00264 AFIX 33 H8A 2 0.611377 0.984554 -0.066510 11.00000 -1.50000 H8B 2 0.568305 0.915880 -0.009963 11.00000 -1.50000 H8C 2 0.581082 1.007554 0.001593 11.00000 -1.50000 AFIX 5 C9 1 0.801105 0.552056 0.031705 11.00000 0.04600 0.06475 = 0.03151 -0.01074 0.00593 -0.00885 AFIX 13 H9 2 0.766756 0.590766 0.003496 11.00000 -1.20000 AFIX 5 C10 1 0.895193 0.573288 0.010572 11.00000 0.06435 0.08435 = 0.05973 0.00420 0.01066 -0.00959 AFIX 33 H10A 2 0.909868 0.565096 -0.033349 11.00000 -1.50000 H10B 2 0.905360 0.630899 0.012918 11.00000 -1.50000 H10C 2 0.929640 0.537249 0.038831 11.00000 -1.50000 AFIX 5 C11 1 0.777613 0.462135 0.028172 11.00000 0.08216 0.09770 = 0.07166 -0.00592 0.01304 -0.01454 AFIX 33 H11A 2 0.791387 0.453061 -0.015606 11.00000 -1.50000 H11B 2 0.809182 0.423395 0.056875 11.00000 -1.50000 H11C 2 0.717483 0.453348 0.041025 11.00000 -1.50000 AFIX 5 C12 1 0.590526 0.483476 0.143305 11.00000 0.04189 0.06615 = 0.03792 -0.00206 -0.00046 -0.01865 AFIX 13 H12 2 0.640807 0.448887 0.152988 11.00000 -1.20000 AFIX 5 C13 1 0.538247 0.494190 0.206931 11.00000 0.04919 0.06576 = 0.04991 -0.00244 0.00963 -0.03165 AFIX 33 H13A 2 0.519616 0.440038 0.231174 11.00000 -1.50000 H13B 2 0.572897 0.520614 0.232092 11.00000 -1.50000 H13C 2 0.489343 0.528656 0.197546 11.00000 -1.50000 AFIX 5 C14 1 0.539000 0.443096 0.099703 11.00000 0.06648 0.07873 = 0.05674 -0.00258 -0.00317 -0.03360 AFIX 33 H14A 2 0.519813 0.388266 0.122160 11.00000 -1.50000 H14B 2 0.490472 0.477617 0.089289 11.00000 -1.50000 H14C 2 0.574412 0.438091 0.060327 11.00000 -1.50000 AFIX 5 C15 1 0.900970 0.557956 0.238065 11.00000 0.02979 0.05540 = 0.03956 -0.00747 0.00633 -0.01008 AFIX 23 H15A 2 0.857861 0.546099 0.211591 11.00000 -1.20000 H15B 2 0.954910 0.535641 0.221526 11.00000 -1.20000 AFIX 5 C16 1 0.876471 0.513876 0.308462 11.00000 0.03516 0.05351 = 0.03987 -0.00534 0.00374 -0.00933 AFIX 3 H16A 2 0.899357 0.549081 0.335031 11.00000 -1.20000 H16B 2 0.903716 0.459339 0.317393 11.00000 -1.20000 AFIX 5 C17 1 1.042157 0.714342 0.139919 11.00000 0.03857 0.06893 = 0.05289 0.00263 0.01374 -0.01310 AFIX 13 H17 2 1.066319 0.739372 0.172818 11.00000 -1.20000 AFIX 5 C18 1 1.082865 0.628409 0.137613 11.00000 0.06327 0.08783 = 0.08139 0.00546 0.02011 -0.00202 AFIX 33 H18A 2 1.143452 0.635113 0.126087 11.00000 -1.50000 H18B 2 1.071800 0.592674 0.179562 11.00000 -1.50000 H18C 2 1.058933 0.603424 0.105741 11.00000 -1.50000 AFIX 5 C19 1 1.057027 0.774118 0.074009 11.00000 0.08000 0.10641 = 0.10421 0.03975 0.03792 0.00959 AFIX 33 H19A 2 1.117311 0.782009 0.061421 11.00000 -1.50000 H19B 2 1.032244 0.750426 0.041852 11.00000 -1.50000 H19C 2 1.030844 0.827382 0.077447 11.00000 -1.50000 AFIX 5 C20 1 0.977548 0.749459 0.315461 11.00000 0.03978 0.05912 = 0.04615 -0.01423 0.00905 -0.00716 AFIX 13 H20 2 0.925512 0.782612 0.309003 11.00000 -1.20000 AFIX 5 C21 1 1.054578 0.807391 0.290563 11.00000 0.07021 0.08575 = 0.07960 -0.02608 0.00945 -0.02521 AFIX 33 H21A 2 1.053532 0.851649 0.315295 11.00000 -1.50000 H21B 2 1.106282 0.775617 0.295271 11.00000 -1.50000 H21C 2 1.052307 0.831296 0.245484 11.00000 -1.50000 AFIX 5 C22 1 0.975280 0.712306 0.387694 11.00000 0.07593 0.09372 = 0.08952 0.00347 0.00315 -0.01172 AFIX 137 H22A 2 1.032524 0.700825 0.398254 11.00000 -1.50000 H22B 2 0.942733 0.660994 0.397526 11.00000 -1.50000 H22C 2 0.949155 0.751691 0.412815 11.00000 -1.50000 AFIX 5 C23 1 0.780464 0.493034 0.467052 11.00000 0.04705 0.05851 = 0.04477 -0.01122 -0.00632 -0.01396 AFIX 13 H23 2 0.828929 0.460882 0.484052 11.00000 -1.20000 AFIX 5 C24 1 0.803248 0.586640 0.451404 11.00000 0.08883 0.10175 = 0.08285 -0.00022 -0.00157 -0.01261 AFIX 137 H24A 2 0.817836 0.603791 0.405310 11.00000 -1.50000 H24B 2 0.851082 0.596325 0.473512 11.00000 -1.50000 H24C 2 0.755133 0.618587 0.465564 11.00000 -1.50000 AFIX 5 C25 1 0.703203 0.481619 0.519899 11.00000 0.08614 0.11431 = 0.06203 -0.01718 -0.00305 -0.02446 AFIX 33 H25A 2 0.717605 0.501797 0.557383 11.00000 -1.50000 H25B 2 0.655553 0.512881 0.503319 11.00000 -1.50000 H25C 2 0.688284 0.423062 0.531944 11.00000 -1.50000 AFIX 5 C26 1 0.763988 0.349401 0.301468 11.00000 0.04059 0.05511 = 0.03964 -0.00323 -0.00302 -0.00450 AFIX 13 H26 2 0.824922 0.347973 0.307125 11.00000 -1.20000 AFIX 5 C27 1 0.751098 0.331119 0.234693 11.00000 0.05885 0.09072 = 0.05327 -0.01175 -0.02045 -0.00175 AFIX 33 H27A 2 0.772901 0.276226 0.230988 11.00000 -1.50000 H27B 2 0.691241 0.333106 0.229680 11.00000 -1.50000 H27C 2 0.781043 0.372526 0.201412 11.00000 -1.50000 AFIX 5 C28 1 0.714047 0.287786 0.356418 11.00000 0.06590 0.06924 = 0.05694 -0.00072 0.01773 -0.01159 AFIX 33 H28A 2 0.735519 0.231902 0.356289 11.00000 -1.50000 H28B 2 0.720652 0.303319 0.397401 11.00000 -1.50000 H28C 2 0.654612 0.289445 0.350070 11.00000 -1.50000 AFIX 5 C29 1 0.469427 0.857030 0.190121 11.00000 0.02485 0.05137 = 0.02511 -0.00983 0.00163 -0.00716 AFIX 23 H29A 2 0.520279 0.879346 0.162128 11.00000 -1.20000 H29B 2 0.420515 0.876390 0.167393 11.00000 -1.20000 AFIX 5 C30 1 0.463787 0.894550 0.252436 11.00000 0.02726 0.04895 = 0.02597 -0.01223 0.00029 -0.00744 AFIX 23 H30A 2 0.428986 0.857239 0.286616 11.00000 -1.20000 H30B 2 0.434002 0.947843 0.244547 11.00000 -1.20000 AFIX 5 C31 1 0.424995 0.739314 0.083283 11.00000 0.04017 0.06971 = 0.03322 -0.01228 -0.00069 -0.01133 AFIX 13 H31 2 0.446525 0.794786 0.060723 11.00000 -1.20000 AFIX 5 C32 1 0.441089 0.683118 0.032159 11.00000 0.06338 0.09509 = 0.06010 -0.01519 0.01694 -0.01107 AFIX 33 H32A 2 0.405475 0.700980 -0.001890 11.00000 -1.50000 H32B 2 0.500039 0.687351 0.014159 11.00000 -1.50000 H32C 2 0.427841 0.625795 0.052159 11.00000 -1.50000 AFIX 5 C33 1 0.329975 0.753039 0.102203 11.00000 0.06706 0.08654 = 0.05630 -0.01215 0.00416 -0.00961 AFIX 137 H33A 2 0.298221 0.704684 0.097919 11.00000 -1.50000 H33B 2 0.310943 0.801875 0.074102 11.00000 -1.50000 H33C 2 0.321013 0.761187 0.146486 11.00000 -1.50000 AFIX 5 C34 1 0.334468 0.643519 0.259637 11.00000 0.03814 0.06656 = 0.03769 -0.00594 0.00217 -0.02351 AFIX 13 H34 2 0.274997 0.654370 0.275224 11.00000 -1.20000 AFIX 5 C35 1 0.336725 0.604068 0.199154 11.00000 0.06885 0.09067 = 0.07235 0.00006 0.01072 -0.01842 AFIX 137 H35A 2 0.281190 0.608021 0.184248 11.00000 -1.50000 H35B 2 0.352700 0.545986 0.209572 11.00000 -1.50000 H35C 2 0.377704 0.633352 0.165554 11.00000 -1.50000 AFIX 5 C36 1 0.375924 0.587440 0.314106 11.00000 0.05796 0.06857 = 0.04420 -0.00957 0.00353 -0.03501 AFIX 33 H36A 2 0.345861 0.534756 0.326380 11.00000 -1.50000 H36B 2 0.434493 0.577541 0.299199 11.00000 -1.50000 H36C 2 0.373509 0.614729 0.351018 11.00000 -1.50000 AFIX 5 C37 1 0.591283 0.956509 0.391263 11.00000 0.03316 0.05782 = 0.02453 -0.01361 -0.00553 -0.00107 AFIX 13 H37 2 0.650694 0.951662 0.372568 11.00000 -1.20000 AFIX 5 C38 1 0.569006 0.882794 0.447606 11.00000 0.05746 0.06314 = 0.03062 -0.02711 -0.01716 -0.00934 AFIX 33 H38A 2 0.605458 0.884188 0.480918 11.00000 -1.50000 H38B 2 0.510437 0.887166 0.465200 11.00000 -1.50000 H38C 2 0.577151 0.830788 0.432045 11.00000 -1.50000 AFIX 5 C39 1 0.577808 1.041825 0.411940 11.00000 0.06418 0.07467 = 0.03573 -0.01517 -0.00705 -0.02104 AFIX 33 H39A 2 0.615106 1.046782 0.444020 11.00000 -1.50000 H39B 2 0.590353 1.085912 0.374735 11.00000 -1.50000 H39C 2 0.519495 1.046396 0.430059 11.00000 -1.50000 AFIX 5 C40 1 0.571076 1.073164 0.212845 11.00000 0.03405 0.05364 = 0.03356 -0.00875 -0.00212 -0.01019 AFIX 13 H40 2 0.516499 1.079234 0.239043 11.00000 -1.20000 AFIX 5 C41 1 0.639066 1.132924 0.224804 11.00000 0.05803 0.08045 = 0.04847 -0.00702 -0.00682 -0.02447 AFIX 33 H41A 2 0.643284 1.125602 0.270641 11.00000 -1.50000 H41B 2 0.693230 1.120740 0.202586 11.00000 -1.50000 H41C 2 0.623385 1.189962 0.208697 11.00000 -1.50000 AFIX 5 C42 1 0.559935 1.080499 0.140857 11.00000 0.05300 0.06700 = 0.04232 -0.00004 -0.00159 -0.00429 AFIX 33 H42A 2 0.516645 1.041704 0.136288 11.00000 -1.50000 H42B 2 0.543158 1.136810 0.123587 11.00000 -1.50000 H42C 2 0.613003 1.067589 0.117476 11.00000 -1.50000 AFIX 0 HKLF 4 REM 221123d in P-1 REM wR2 = 0.2516, GooF = S = 1.173, Restrained GooF = 1.068 for all data REM R1 = 0.1018 for 8390 Fo > 4sig(Fo) and 0.1799 for all 18049 data REM 1021 parameters refined using 4429 restraints END WGHT 0.1325 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB O59 O30_$1 HTAB O59 O47 HTAB C16 O49 EQIV $2 x+1, y, z HTAB C16 O10_$2 REM Highest difference peak 4.324, deepest hole -6.076, 1-sigma level 0.574 Q1 1 0.0419 0.1934 0.2308 11.00000 0.05 3.48 Q2 1 0.1211 0.2572 0.1708 11.00000 0.05 3.45 Q3 1 0.0862 0.0175 0.3305 11.00000 0.05 3.31 Q4 1 0.0575 0.2089 0.1386 11.00000 0.05 2.97 Q5 1 0.1099 0.2420 0.3733 11.00000 0.05 2.95 Q6 1 0.0369 0.3822 0.3819 11.00000 0.05 2.93 Q7 1 0.2444 0.6630 0.2673 11.00000 0.05 2.91 Q8 1 0.1222 0.3324 0.3410 11.00000 0.05 2.90 Q9 1 -0.0016 -0.0019 0.4181 11.00000 0.05 2.90 Q10 1 0.2247 0.0931 0.3814 11.00000 0.05 2.89 Q11 1 0.8799 0.4635 0.4772 11.00000 0.05 2.88 Q12 1 -0.0243 0.3346 0.2423 11.00000 0.05 2.82 Q13 1 0.3144 0.2328 0.3390 11.00000 0.05 2.82 Q14 1 0.1307 0.3926 0.2879 11.00000 0.05 2.73 Q15 1 0.0161 0.0764 0.4425 11.00000 0.05 2.72 Q16 1 0.2755 0.3941 0.1512 11.00000 0.05 2.70 Q17 1 0.2615 0.1363 0.3778 11.00000 0.05 2.70 Q18 1 0.2736 0.2580 0.1509 11.00000 0.05 2.69 Q19 1 0.0189 0.1278 0.2707 11.00000 0.05 2.69 Q20 1 0.0531 0.4448 0.3364 11.00000 0.05 2.69 ; _shelx_res_checksum 14098 _shelx_hkl_file ; 0 0 3 1.61 0.31 0 0 4 32.08 1.23 0 0 5 14.52 0.99 0 0 6 12.12 1.06 0 0 7 58.61 2.27 0 0 8 3.06 0.98 0 0 9 10.64 1.38 0 0 10 1.81 0.80 0 0 11 1.87 0.86 0 0 12 3.91 1.39 0 0 13 35.89 2.85 0 0 14 72.02 4.38 0 0 15 3.27 2.42 0 0 16 29.45 3.59 0 0 17 8.80 2.26 0 0 18 11.72 3.20 0 0 19 0.30 2.53 0 0 20 87.93 5.96 0 0 21 120.12 7.37 0 0 22 25.66 4.27 0 0 23 32.41 5.48 0 0 24 3.17 4.42 0 0 25 21.52 4.60 0 0 26 7.58 4.89 0 -1 25 4.72 4.87 0 -1 24 17.15 4.28 0 -1 23 0.80 4.05 0 -1 22 102.98 7.93 0 -1 21 18.34 4.61 0 -1 20 145.01 8.08 0 -1 19 5.38 2.52 0 -1 18 -0.58 1.88 0 -1 17 34.39 3.59 0 -1 16 1.94 1.81 0 -1 15 2.12 1.56 0 -1 14 10.78 2.09 0 -1 13 4.07 1.58 0 -1 12 28.89 2.83 0 -1 11 5.90 1.61 0 -1 10 -0.48 0.79 0 -1 9 42.59 2.49 0 -1 8 302.03 6.39 0 -1 7 16.30 1.40 0 -1 6 169.60 4.04 0 -1 5 0.12 0.42 0 -1 4 101.16 2.46 0 -1 3 67.21 1.88 0 -1 2 8.42 0.65 0 -1 -2 25.84 0.68 0 1 4 15.76 0.77 0 1 5 52.89 1.52 0 1 6 5.34 0.61 0 1 7 8.77 0.84 0 1 8 7.80 0.93 0 1 9 2.52 0.88 0 1 10 34.17 2.10 0 1 11 0.76 1.01 0 1 12 39.74 2.61 0 1 13 185.89 5.73 0 1 14 76.77 3.88 0 1 15 128.56 5.04 0 1 16 0.93 1.71 0 1 17 41.26 3.55 0 1 18 0.27 2.04 0 1 19 13.27 3.32 0 1 20 12.43 2.82 0 1 21 20.47 4.36 0 1 22 35.02 4.92 0 1 23 3.34 2.78 0 1 24 -2.37 3.47 0 1 25 3.41 3.45 0 1 26 0.69 4.27 0 -2 24 11.44 5.60 0 -2 23 1.63 4.45 0 -2 22 -0.54 3.89 0 -2 21 22.91 4.65 0 -2 20 10.19 3.91 0 -2 19 1.49 3.07 0 -2 18 3.64 2.94 0 -2 17 -0.08 2.72 0 -2 16 20.63 3.07 0 -2 15 0.66 2.30 0 -2 14 35.12 3.65 0 -2 13 0.18 1.82 0 -2 12 32.21 2.87 0 -2 11 1.11 1.17 0 -2 10 2.48 1.36 0 -2 9 196.45 5.64 0 -2 8 82.76 3.55 0 -2 7 683.66 9.68 0 -2 6 6.39 1.09 0 -2 5 92.98 2.97 0 -2 4 0.20 0.53 0 -2 3 46.67 1.63 0 -2 2 0.39 0.44 0 -2 1 2.92 0.47 0 -2 0 76.58 1.33 0 -2 -1 15.02 0.46 0 -2 -2 6.12 0.33 0 -2 -3 18.23 0.67 0 -2 -4 28.87 1.00 0 -2 -5 32.10 1.15 0 2 6 129.31 2.45 0 2 7 29.44 1.38 0 2 8 2.70 0.70 0 2 9 30.53 1.60 0 2 10 1.35 0.61 0 2 11 8.70 1.19 0 2 12 3.86 0.98 0 2 13 234.15 6.07 0 2 14 161.82 5.28 0 2 15 73.79 3.81 0 2 16 4.92 1.54 0 2 17 -2.76 1.70 0 2 18 65.27 4.47 0 2 19 11.27 2.61 0 2 20 6.70 2.28 0 2 21 13.35 3.22 0 2 22 1.22 3.36 0 2 24 0.29 3.54 0 2 25 1.31 2.84 0 2 26 2.45 3.94 0 2 27 4.17 4.31 0 -3 23 -1.45 3.50 0 -3 22 -1.11 3.07 0 -3 21 -0.58 3.51 0 -3 20 0.81 3.48 0 -3 19 1.10 3.48 0 -3 18 -2.04 2.71 0 -3 17 4.04 3.18 0 -3 16 94.02 6.32 0 -3 15 225.28 8.63 0 -3 14 28.81 3.53 0 -3 13 38.65 3.65 0 -3 12 0.68 1.49 0 -3 11 59.21 3.90 0 -3 10 27.56 2.70 0 -3 9 4.89 1.51 0 -3 8 20.11 1.83 0 -3 7 62.26 3.18 0 -3 6 136.30 4.29 0 -3 5 11.91 1.18 0 -3 4 12.26 1.25 0 -3 3 7.42 0.96 0 -3 2 16.76 1.06 0 -3 1 5.59 0.59 0 -3 0 14.23 0.71 0 -3 -1 67.64 1.29 0 -3 -2 24.58 0.73 0 -3 -3 94.74 1.62 0 -3 -4 14.86 0.70 0 -3 -5 211.09 2.95 0 -3 -6 192.15 3.07 0 -3 -7 102.71 2.35 0 3 8 56.29 1.85 0 3 9 10.06 1.00 0 3 10 85.50 2.78 0 3 11 4.08 0.92 0 3 12 7.18 1.18 0 3 13 1.00 0.82 0 3 14 17.55 1.93 0 3 15 9.47 1.62 0 3 16 2.71 1.55 0 3 17 4.58 1.97 0 3 18 6.71 2.09 0 3 19 9.35 2.45 0 3 20 4.51 2.27 0 3 21 9.24 2.72 0 3 22 1.21 2.33 0 3 23 21.86 4.04 0 3 24 3.01 2.79 0 3 25 -0.59 2.58 0 3 26 8.46 4.13 0 3 27 6.21 4.44 0 -4 22 1.26 5.17 0 -4 21 6.26 3.71 0 -4 20 -3.22 3.94 0 -4 19 28.35 4.77 0 -4 18 -0.91 3.40 0 -4 17 1.45 2.50 0 -4 16 79.15 5.93 0 -4 15 154.26 7.83 0 -4 14 302.75 10.21 0 -4 13 15.73 3.09 0 -4 12 -0.16 1.57 0 -4 11 0.63 1.43 0 -4 10 53.99 3.73 0 -4 9 -0.14 0.76 0 -4 8 1.63 0.89 0 -4 7 10.20 1.37 0 -4 6 -1.44 0.93 0 -4 5 0.15 0.84 0 -4 4 3.47 0.86 0 -4 3 5.42 0.80 0 -4 2 5.55 0.76 0 -4 1 200.64 3.35 0 -4 0 81.33 1.84 0 -4 -1 1.75 0.29 0 -4 -2 76.81 1.53 0 -4 -3 1.51 0.25 0 -4 -4 1.24 0.36 0 -4 -5 4.43 0.47 0 -4 -6 297.27 3.80 0 -4 -7 35.70 1.51 0 -4 -8 74.08 2.03 0 -4 -9 3.70 0.67 0 4 10 0.43 0.43 0 4 11 112.94 3.28 0 4 12 2.05 0.75 0 4 13 13.68 1.37 0 4 14 6.67 1.18 0 4 15 2.06 1.13 0 4 16 22.23 2.03 0 4 17 -0.64 1.39 0 4 18 7.03 1.73 0 4 19 5.65 1.63 0 4 20 2.65 1.52 0 4 21 4.44 2.36 0 4 22 3.12 2.50 0 4 23 14.48 3.02 0 4 25 5.95 2.90 0 4 26 0.86 2.80 0 4 27 0.58 2.87 0 4 28 2.48 3.16 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7.88 3.25 1 7 -4 0.62 3.11 1 7 -3 0.79 2.08 1 7 -2 2.64 1.86 1 7 -1 0.63 1.51 1 7 0 3.43 1.41 1 7 1 5.58 1.66 1 7 2 2.46 1.25 1 7 3 15.16 1.83 1 7 4 13.94 1.65 1 7 5 9.87 1.33 1 7 6 10.33 1.19 1 7 7 -0.92 0.97 1 8 -22 8.18 9.86 1 8 -21 22.21 12.64 1 8 -19 6.79 6.18 1 8 -18 17.80 9.75 1 8 -17 -0.01 6.88 1 8 -16 16.05 8.07 1 8 -15 1.57 6.90 1 8 -14 2.75 6.50 1 8 -13 6.89 8.14 1 8 -12 1.34 5.67 1 8 -11 16.30 7.35 1 8 -10 6.93 4.92 1 8 -9 8.22 4.92 1 8 -8 4.94 5.43 1 8 -7 12.42 4.18 1 8 -6 -0.59 3.31 1 8 -5 19.78 3.97 1 8 -4 5.79 3.72 1 8 -3 16.18 3.76 1 8 -2 25.50 3.68 1 8 -1 49.96 4.17 1 8 0 74.31 4.41 1 8 1 26.47 2.77 1 8 2 36.87 2.69 1 8 3 6.24 1.54 1 8 4 44.11 2.56 1 8 5 -0.87 0.97 1 8 6 24.42 1.86 1 9 -22 22.73 12.97 1 9 -21 10.77 9.43 1 9 -20 15.56 10.46 1 9 -19 7.62 6.45 1 9 -18 9.97 9.48 1 9 -17 -1.15 6.44 1 9 -16 9.11 9.92 1 9 -15 5.35 7.05 1 9 -14 11.92 8.67 1 9 -13 9.10 8.03 1 9 -12 6.18 6.07 1 9 -11 19.19 7.88 1 9 -10 2.05 5.02 1 9 -9 6.93 4.90 1 9 -8 4.89 4.39 1 9 -7 21.50 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9.55 3.00 -2 12 -7 -0.04 1.85 -2 12 -8 61.71 5.30 -2 12 -9 7.60 2.86 -2 12 -10 106.48 7.47 -2 12 -11 29.44 5.30 -2 12 -12 6.42 3.41 -2 12 -13 1.06 3.73 -2 12 -14 -0.44 5.03 -2 12 -15 6.56 4.69 -2 12 -16 -3.31 4.87 -2 12 -17 0.49 6.97 -2 12 -18 1.03 5.50 -2 12 -19 2.60 7.35 -2 11 6 1.25 0.99 -2 11 5 2.48 1.24 -2 11 4 6.54 1.57 -2 11 3 4.75 1.49 -2 11 2 28.99 2.55 -2 11 1 0.13 1.35 -2 11 0 3.73 1.73 -2 11 -1 0.81 1.20 -2 11 -2 136.89 5.56 -2 11 -3 20.43 2.55 -2 11 -4 7.09 2.33 -2 11 -5 0.21 1.42 -2 11 -6 15.11 2.53 -2 11 -7 12.15 3.03 -2 11 -8 1.70 2.15 -2 11 -9 27.18 3.82 -2 11 -10 7.51 3.50 -2 11 -11 22.14 4.05 -2 11 -12 4.01 3.26 -2 11 -13 -1.23 3.07 -2 11 -14 0.78 4.68 -2 11 -15 -1.22 3.66 -2 11 -16 0.65 4.62 -2 11 -17 -2.07 6.32 -2 11 -18 6.48 7.27 -2 11 -19 0.30 5.38 -2 11 -20 8.54 6.69 -2 11 -21 3.39 8.55 -2 10 7 2.52 1.18 -2 10 6 66.13 2.70 -2 10 5 10.61 1.44 -2 10 4 23.27 1.91 -2 10 3 2.51 0.98 -2 10 2 15.65 1.87 -2 10 1 3.22 1.43 -2 10 0 1.66 1.41 -2 10 -1 189.90 5.92 -2 10 -2 2.74 1.90 -2 10 -3 378.79 8.98 -2 10 -4 25.65 2.98 -2 10 -5 15.10 2.26 -2 10 -6 9.42 2.05 -2 10 -7 -0.08 1.49 -2 10 -8 8.57 2.27 -2 10 -9 2.70 2.68 -2 10 -10 8.33 3.19 -2 10 -11 1.52 2.56 -2 10 -12 1.93 2.86 -2 10 -13 -2.32 2.71 -2 10 -14 11.45 4.84 -2 10 -15 19.88 5.95 -2 10 -16 8.94 4.74 -2 10 -17 8.00 5.18 -2 10 -18 -0.12 5.24 -2 10 -19 10.22 7.62 -2 10 -20 7.24 7.74 -2 10 -21 1.45 6.15 -2 10 -22 0.97 6.67 -2 9 4 7.53 1.16 -2 9 3 23.76 1.80 -2 9 2 11.56 1.33 -2 9 1 44.31 2.56 -2 9 0 17.56 1.74 -2 9 -1 0.92 1.27 -2 9 -2 96.17 4.06 -2 9 -3 -0.09 1.15 -2 9 -4 34.79 2.78 -2 9 -5 0.52 1.73 -2 9 -6 4.71 2.04 -2 9 -7 1.31 1.85 -2 9 -8 3.62 2.18 -2 9 -9 3.16 2.33 -2 9 -10 1.84 1.97 -2 9 -11 31.16 3.93 -2 9 -12 -0.04 2.50 -2 9 -13 7.08 3.36 -2 9 -14 4.41 3.38 -2 9 -15 19.35 4.79 -2 9 -16 66.54 7.89 -2 9 -17 3.95 5.75 -2 9 -18 10.64 6.97 -2 9 -19 4.61 7.33 -2 9 -20 12.31 6.37 -2 9 -21 -1.52 6.30 -2 9 -22 -2.16 6.72 -2 8 3 6.08 1.03 -2 8 2 2.62 0.90 -2 8 1 2.51 0.95 -2 8 0 4.84 1.18 -2 8 -1 3.25 1.24 -2 8 -2 3.25 1.08 -2 8 -3 11.40 1.77 -2 8 -4 0.58 1.04 -2 8 -5 0.70 1.49 -2 8 -6 2.57 1.44 -2 8 -7 59.32 3.72 -2 8 -8 38.02 3.18 -2 8 -9 23.56 2.82 -2 8 -10 11.01 2.32 -2 8 -11 0.96 2.64 -2 8 -12 21.83 4.12 -2 8 -13 6.29 4.02 -2 8 -14 0.04 4.00 -2 8 -15 10.44 5.02 -2 8 -16 68.29 7.91 -2 8 -17 32.14 6.04 -2 8 -18 9.83 5.17 -2 8 -19 -6.16 4.47 -2 8 -20 -1.28 5.58 -2 8 -21 6.82 6.64 -2 8 -22 2.12 6.97 -2 8 -23 -5.86 8.87 -2 7 1 26.50 1.59 -2 7 0 3.15 0.91 -2 7 -1 4.75 0.93 -2 7 -2 2.86 0.93 -2 7 -3 0.83 0.87 -2 7 -4 79.73 3.46 -2 7 -5 0.03 1.26 -2 7 -6 7.24 1.49 -2 7 -7 15.56 2.29 -2 7 -8 125.59 5.17 -2 7 -9 110.86 5.18 -2 7 -10 40.02 3.80 -2 7 -11 3.59 2.34 -2 7 -12 -0.68 2.30 -2 7 -13 45.55 4.97 -2 7 -14 2.79 3.21 -2 7 -15 0.10 3.51 -2 7 -16 2.85 3.80 -2 7 -17 1.46 4.21 -2 7 -18 0.24 4.53 -2 7 -19 17.07 6.00 -2 7 -20 -3.73 5.12 -2 7 -21 -1.04 6.19 -2 7 -22 -5.37 6.41 -2 7 -24 3.28 5.43 -2 6 0 99.44 3.10 -2 6 -1 70.89 2.55 -2 6 -2 86.07 2.96 -2 6 -3 24.22 1.74 -2 6 -4 3.32 1.21 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2.42 0.00 3 2 25 -8.61 0.00 4 2 25 1.00 0.00 5 2 25 8.91 0.00 6 2 25 9.64 0.00 7 2 25 -4.55 0.00 8 2 25 -7.00 0.00 9 2 25 -1.24 0.00 10 2 25 -2.17 0.00 -6 3 25 5.10 0.00 -5 3 25 2.85 0.00 -4 3 25 0.99 0.00 -3 3 25 2.21 0.00 -2 3 25 -4.16 0.00 -1 3 25 -2.88 0.00 0 3 25 -4.62 0.00 1 3 25 3.84 0.00 4 3 25 -9.54 0.00 5 3 25 3.23 0.00 6 3 25 1.22 0.00 7 3 25 1.13 0.00 8 3 25 1.71 0.00 9 3 25 -3.11 0.00 10 3 25 2.09 0.00 -6 4 25 -0.77 0.00 -5 4 25 9.94 0.00 -4 4 25 -1.35 0.00 -3 4 25 4.26 0.00 -2 4 25 4.80 0.00 -1 4 25 -10.46 0.00 0 4 25 5.12 0.00 4 4 25 15.37 0.00 5 4 25 -3.02 0.00 6 4 25 -3.79 0.00 7 4 25 -1.18 0.00 8 4 25 -0.56 0.00 9 4 25 1.67 0.00 10 4 25 -3.33 0.00 -6 5 25 -4.21 0.00 -5 5 25 -2.38 0.00 -4 5 25 5.03 0.00 -3 5 25 -2.34 0.00 -2 5 25 2.18 0.00 -1 5 25 -5.85 0.00 0 5 25 -14.72 0.00 1 5 25 2.38 0.00 2 5 25 -4.07 0.00 3 5 25 5.57 0.00 4 5 25 0.29 0.00 5 5 25 7.70 0.00 6 5 25 -3.71 0.00 7 5 25 -11.95 0.00 8 5 25 1.84 0.00 9 5 25 3.32 0.00 10 5 25 -2.98 0.00 -6 6 25 -2.79 0.00 -5 6 25 -3.37 0.00 -4 6 25 5.01 0.00 -3 6 25 1.73 0.00 -2 6 25 8.90 0.00 -1 6 25 0.21 0.00 0 6 25 0.14 0.00 1 6 25 -2.69 0.00 2 6 25 3.27 0.00 3 6 25 0.32 0.00 4 6 25 -2.27 0.00 5 6 25 6.05 0.00 6 6 25 6.82 0.00 7 6 25 -7.62 0.00 8 6 25 -1.77 0.00 9 6 25 6.60 0.00 10 6 25 5.50 0.00 -5 7 25 -3.37 0.00 -4 7 25 -4.87 0.00 -3 7 25 7.40 0.00 -2 7 25 -10.04 0.00 -1 7 25 7.63 0.00 0 7 25 -1.88 0.00 1 7 25 5.41 0.00 2 7 25 -0.58 0.00 3 7 25 -0.23 0.00 4 7 25 -7.21 0.00 5 7 25 -2.54 0.00 6 7 25 -3.02 0.00 7 7 25 0.82 0.00 8 7 25 -11.01 0.00 9 7 25 3.14 0.00 10 7 25 4.28 0.00 -5 8 25 -3.85 0.00 -4 8 25 2.33 0.00 -3 8 25 -0.29 0.00 -2 8 25 8.80 0.00 -1 8 25 -6.37 0.00 0 8 25 3.06 0.00 1 8 25 1.04 0.00 2 8 25 -0.11 0.00 3 8 25 1.20 0.00 4 8 25 -0.30 0.00 5 8 25 -5.16 0.00 6 8 25 1.15 0.00 7 8 25 -1.75 0.00 8 8 25 -2.79 0.00 9 8 25 -1.46 0.00 -4 9 25 0.01 0.00 -3 9 25 1.55 0.00 -2 9 25 0.84 0.00 -1 9 25 7.19 0.00 0 9 25 -1.78 0.00 1 9 25 -2.88 0.00 2 9 25 0.20 0.00 3 9 25 -1.98 0.00 4 9 25 3.07 0.00 5 9 25 -3.30 0.00 6 9 25 2.14 0.00 7 9 25 1.11 0.00 8 9 25 0.59 0.00 -3 10 25 1.16 0.00 -2 10 25 -1.50 0.00 -1 10 25 0.23 0.00 0 10 25 4.43 0.00 1 10 25 -4.06 0.00 2 10 25 -4.14 0.00 3 10 25 -0.92 0.00 4 10 25 -2.79 0.00 5 10 25 -2.43 0.00 6 10 25 -3.89 0.00 7 10 25 6.22 0.00 -2 11 25 -1.61 0.00 -1 11 25 -2.73 0.00 0 11 25 -0.35 0.00 1 11 25 2.36 0.00 2 11 25 -0.45 0.00 3 11 25 -0.61 0.00 4 11 25 1.36 0.00 5 11 25 -1.92 0.00 6 11 25 -4.72 0.00 0 12 25 -1.97 0.00 1 12 25 -0.24 0.00 2 12 25 0.83 0.00 3 12 25 2.07 0.00 4 12 25 0.53 0.00 2 -3 26 -0.58 0.00 3 -3 26 -8.35 0.00 -1 -2 26 2.93 0.00 0 -2 26 -6.60 0.00 1 -2 26 13.14 0.00 2 -2 26 4.64 0.00 3 -2 26 2.39 0.00 4 -2 26 -9.96 0.00 5 -2 26 -5.33 0.00 -2 -1 26 2.85 0.00 -1 -1 26 3.31 0.00 0 -1 26 -7.27 0.00 1 -1 26 -6.69 0.00 2 -1 26 6.06 0.00 3 -1 26 7.98 0.00 4 -1 26 -12.33 0.00 5 -1 26 -10.25 0.00 6 -1 26 -3.01 0.00 7 -1 26 7.10 0.00 -3 0 26 3.27 0.00 -2 0 26 -1.64 0.00 -1 0 26 7.57 0.00 0 0 26 4.40 0.00 1 0 26 -14.59 0.00 2 0 26 3.71 0.00 3 0 26 4.45 0.00 4 0 26 5.92 0.00 5 0 26 -9.03 0.00 6 0 26 -3.40 0.00 7 0 26 5.23 0.00 -3 1 26 2.60 0.00 -2 1 26 -1.89 0.00 -1 1 26 -5.47 0.00 0 1 26 4.52 0.00 1 1 26 4.76 0.00 2 1 26 -11.01 0.00 3 1 26 -0.16 0.00 4 1 26 0.24 0.00 5 1 26 -0.93 0.00 6 1 26 1.91 0.00 7 1 26 -2.19 0.00 8 1 26 1.14 0.00 -4 2 26 0.77 0.00 -3 2 26 2.27 0.00 -2 2 26 10.56 0.00 -1 2 26 -9.11 0.00 0 2 26 -0.15 0.00 1 2 26 7.28 0.00 2 2 26 2.12 0.00 3 2 26 -1.61 0.00 4 2 26 -11.71 0.00 5 2 26 1.51 0.00 6 2 26 3.41 0.00 7 2 26 2.94 0.00 8 2 26 -0.86 0.00 -4 3 26 -4.24 0.00 -3 3 26 -2.15 0.00 -2 3 26 5.66 0.00 -1 3 26 5.14 0.00 0 3 26 -1.37 0.00 1 3 26 -3.52 0.00 2 3 26 15.31 0.00 3 3 26 -8.34 0.00 4 3 26 8.87 0.00 5 3 26 -10.61 0.00 6 3 26 3.58 0.00 7 3 26 6.09 0.00 8 3 26 -4.53 0.00 -4 4 26 -2.56 0.00 -3 4 26 -5.38 0.00 -2 4 26 -4.49 0.00 -1 4 26 10.11 0.00 0 4 26 -6.05 0.00 1 4 26 3.66 0.00 2 4 26 -14.17 0.00 3 4 26 10.37 0.00 4 4 26 -11.67 0.00 5 4 26 6.57 0.00 6 4 26 0.34 0.00 7 4 26 -0.40 0.00 8 4 26 3.07 0.00 -4 5 26 -1.40 0.00 -3 5 26 -0.90 0.00 -2 5 26 -2.53 0.00 -1 5 26 3.51 0.00 0 5 26 11.07 0.00 1 5 26 -6.88 0.00 2 5 26 2.17 0.00 3 5 26 -1.72 0.00 4 5 26 -0.97 0.00 5 5 26 -1.64 0.00 6 5 26 5.69 0.00 7 5 26 10.24 0.00 8 5 26 -2.30 0.00 -4 6 26 -1.63 0.00 -3 6 26 0.52 0.00 -2 6 26 -7.43 0.00 -1 6 26 0.81 0.00 0 6 26 -1.35 0.00 1 6 26 1.47 0.00 2 6 26 -4.35 0.00 3 6 26 1.51 0.00 4 6 26 6.59 0.00 5 6 26 -11.67 0.00 6 6 26 -1.24 0.00 7 6 26 7.50 0.00 8 6 26 1.67 0.00 -3 7 26 -6.65 0.00 -2 7 26 5.78 0.00 -1 7 26 -5.91 0.00 0 7 26 4.95 0.00 1 7 26 -0.71 0.00 2 7 26 -1.05 0.00 3 7 26 -0.86 0.00 4 7 26 6.56 0.00 5 7 26 5.47 0.00 6 7 26 -5.16 0.00 7 7 26 -0.66 0.00 8 7 26 8.36 0.00 -3 8 26 -0.13 0.00 -2 8 26 -9.08 0.00 -1 8 26 0.02 0.00 0 8 26 -1.61 0.00 1 8 26 3.98 0.00 2 8 26 6.61 0.00 3 8 26 -6.04 0.00 4 8 26 -0.94 0.00 5 8 26 8.61 0.00 6 8 26 -0.32 0.00 7 8 26 -4.00 0.00 -2 9 26 1.95 0.00 -1 9 26 -5.85 0.00 0 9 26 -0.68 0.00 1 9 26 2.41 0.00 2 9 26 1.08 0.00 3 9 26 5.08 0.00 4 9 26 -8.20 0.00 5 9 26 2.98 0.00 6 9 26 7.37 0.00 0 10 26 -1.81 0.00 1 10 26 2.12 0.00 2 10 26 -0.47 0.00 3 10 26 -0.54 0.00 4 10 26 1.25 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 260918) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.500 41 0 ' ' 2 0.201 0.763 0.917 78 30 ' ' 3 0.500 -0.500 0.500 596 291 ' ' 4 0.123 0.897 0.148 9 2 ' ' 5 0.389 0.426 0.029 14 3 ' ' 6 0.611 0.574 0.971 14 3 ' ' 7 0.799 0.236 0.083 78 30 ' ' 8 0.877 0.103 0.852 9 2 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.302 -2 1 0 2.898 -1 1 0 1.823 0 1 0 1.281 2 2 0 3.661 1 -2 1 3.143 0 -1 1 1.760 1 -1 1 2.118 2 -1 1 3.044 -1 0 1 1.724 0 0 1 0.991 1 0 1 1.543 -1 1 1 2.032 0 1 1 1.466 1 1 1 1.887 4 1 1 5.310 -2 2 1 3.733 1 2 1 2.833 2 -7 2 9.867 6 -4 2 9.591 -6 -3 2 9.329 -2 -1 2 3.810 -1 -1 2 2.970 -1 0 2 2.493 0 0 2 1.982 2 0 2 3.088 3 0 2 4.175 -2 1 2 3.545 0 1 2 2.150 -2 2 2 4.066 -1 2 2 3.297 1 2 2 3.120 -3 3 2 5.733 -1 4 2 5.359 -2 6 2 8.098 -4 -4 3 8.493 -6 -3 3 9.761 -2 -1 3 4.529 3 -1 3 4.951 7 -1 3 9.457 2 0 3 3.723 -4 1 3 6.310 -3 1 3 5.196 0 1 3 3.011 -4 2 3 6.580 -3 3 3 6.106 3 3 3 5.670 3 -5 4 8.852 0 -4 4 7.056 4 -1 4 6.462 -3 3 4 6.608 -4 5 4 8.916 -3 -4 6 9.724 2 -1 6 6.575 2 1 6 6.128 -3 3 6 7.902 -2 2 8 8.592 4 2 8 8.958 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 221123d in P-1 CELL 15.7502 16.1810 21.0560 79.20 83.36 88.96 SPGR P-1 # Solvent Accessible Volume = 840 # Electrons Found in S.A.V. = 361 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.833 0.019 0.438 ! 5.83 eA-3 C102 0.514 0.432 0.435 ! 5.10 eA-3 C103 0.485 0.355 0.451 ! 4.98 eA-3 C104 0.545 0.502 0.407 ! 4.85 eA-3 C105 0.827 0.958 0.393 ! 4.58 eA-3 C106 0.395 0.738 0.412 ! 4.51 eA-3 C107 0.342 0.771 0.421 ! 4.41 eA-3 Q108 0.936 0.879 0.359 ! 4.24 eA-3 C109 0.768 0.204 0.033 ! 4.12 eA-3 C110 0.503 0.314 0.457 ! 3.86 eA-3 C111 0.234 0.825 0.407 ! 3.84 eA-3 Q112 0.174 0.375 0.327 ! 3.75 eA-3 C113 0.893 0.245 0.097 ! 3.73 eA-3 Q114 0.691 0.698 0.232 ! 3.66 eA-3 C115 0.328 0.743 0.393 ! 3.65 eA-3 Q116 0.907 0.011 0.469 ! 3.64 eA-3 C117 0.819 0.890 0.381 ! 3.58 eA-3 Q118 0.328 0.298 0.296 ! 3.57 eA-3 Q119 0.329 0.375 0.187 ! 3.56 eA-3 Q120 0.075 0.011 0.327 ! 3.51 eA-3 C121 0.781 0.243 0.076 ! 3.48 eA-3 Q122 0.906 0.081 0.485 ! 3.41 eA-3 Q123 0.576 0.617 0.450 ! 3.39 eA-3 Q124 0.012 0.082 0.435 ! 3.35 eA-3 C125 0.237 0.810 0.358 ! 3.32 eA-3 Q126 0.181 0.063 0.237 ! 3.32 eA-3 C127 0.247 0.818 0.434 ! 3.28 eA-3 Q128 1.002 0.277 0.251 ! 3.27 eA-3 Q129 0.887 0.469 0.466 ! 3.24 eA-3 Q130 0.246 0.659 0.268 ! 3.24 eA-3 Q131 0.376 0.182 0.317 ! 3.23 eA-3 Q132 0.032 0.146 0.266 ! 3.20 eA-3 C133 0.374 0.794 0.432 ! 3.18 eA-3 Q134 0.079 0.098 0.361 ! 3.17 eA-3 Q135 0.950 0.341 0.217 ! 3.16 eA-3 Q136 0.656 0.656 0.283 ! 3.14 eA-3 C137 0.363 0.787 0.390 ! 3.14 eA-3 Q138 1.000 0.980 0.430 ! 3.13 eA-3 Q139 0.116 0.267 0.174 ! 3.09 eA-3 Q140 0.690 0.077 0.499 ! 3.08 eA-3 Q141 0.236 0.593 0.408 ! 3.08 eA-3 Q142 0.297 0.055 0.300 ! 3.08 eA-3 Q143 0.373 0.026 0.378 ! 3.07 eA-3 Q144 0.145 0.979 0.376 ! 3.07 eA-3 Q145 0.746 0.681 0.264 ! 3.06 eA-3 Q146 0.124 0.320 0.346 ! 3.06 eA-3 Q147 0.504 0.605 0.361 ! 3.05 eA-3 Q148 0.999 0.118 0.371 ! 3.05 eA-3 Q149 0.563 0.498 0.315 ! 3.04 eA-3 Q150 0.537 0.578 0.439 ! 3.03 eA-3 Q151 0.969 0.251 0.317 ! 3.03 eA-3 Q152 0.358 0.375 0.438 ! 3.02 eA-3 Q153 0.217 0.590 0.363 ! 3.02 eA-3 Q154 0.707 0.354 0.501 ! 3.02 eA-3 Q155 0.498 0.663 0.420 ! 3.00 eA-3 Q156 0.018 0.076 0.283 ! 2.98 eA-3 Q157 0.184 0.378 0.238 ! 2.96 eA-3 Q158 0.245 0.110 0.379 ! 2.94 eA-3 Q159 0.078 0.906 0.402 ! 2.90 eA-3 C160 0.845 0.920 0.427 ! 2.90 eA-3 Q161 0.424 0.145 0.347 ! 2.90 eA-3 Q162 0.033 0.202 0.231 ! 2.89 eA-3 Q163 0.262 0.702 0.349 ! 2.89 eA-3 Q164 0.453 0.698 0.459 ! 2.88 eA-3 Q165 0.330 0.982 0.377 ! 2.86 eA-3 Q166 0.030 0.389 0.370 ! 2.86 eA-3 Q167 0.781 0.269 0.485 ! 2.84 eA-3 Q168 0.924 0.234 0.281 ! 2.84 eA-3 Q169 0.090 0.897 0.202 ! 2.83 eA-3 Q170 0.876 1.002 0.296 ! 2.83 eA-3 Q171 0.596 0.693 0.311 ! 2.83 eA-3 Q172 0.218 0.117 0.494 ! 2.82 eA-3 Q173 0.079 0.201 0.184 ! 2.82 eA-3 Q174 0.260 0.140 0.376 ! 2.82 eA-3 Q175 0.222 0.030 0.284 ! 2.80 eA-3 Q176 0.238 0.175 0.390 ! 2.80 eA-3 Q177 0.763 0.739 0.222 ! 2.80 eA-3 Q178 0.249 0.204 0.182 ! 2.78 eA-3 Q179 0.406 0.457 0.496 ! 2.77 eA-3 C180 0.529 0.328 0.501 ! 2.77 eA-3 Q181 0.379 0.093 0.330 ! 2.77 eA-3 Q182 0.484 0.190 0.456 ! 2.77 eA-3 Q183 0.302 0.174 0.484 ! 2.76 eA-3 Q184 0.585 0.374 0.405 ! 2.73 eA-3 Q185 0.806 0.983 0.311 ! 2.73 eA-3 C186 0.472 0.299 0.497 ! 2.73 eA-3 Q187 0.946 0.167 0.187 ! 2.72 eA-3 C188 0.161 0.622 0.425 ! 2.72 eA-3 Q189 0.111 0.993 0.422 ! 2.72 eA-3 Q190 0.124 0.409 0.276 ! 2.71 eA-3 Q191 0.916 0.208 0.356 ! 2.69 eA-3 Q192 0.889 0.145 0.327 ! 2.69 eA-3 Q193 0.971 0.265 0.423 ! 2.68 eA-3 Q194 0.736 0.291 0.077 ! 2.67 eA-3 Q195 0.219 0.110 0.112 ! 2.67 eA-3 C196 0.465 0.548 0.433 ! 2.66 eA-3 Q197 0.127 0.323 0.191 ! 2.66 eA-3 C198 0.480 0.503 0.420 ! 2.66 eA-3 Q199 0.177 0.449 0.329 ! 2.65 eA-3 ) ; _shelx_fab_checksum 12025 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 W1 W 0.11443(9) 0.40942(9) 0.33076(7) 0.0303(4) Uani 1 1 d . U . . . W2 W 0.23707(10) 0.26092(10) 0.42878(7) 0.0366(4) Uani 1 1 d . U . . . W3 W 0.30179(9) 0.06930(10) 0.37699(7) 0.0325(4) Uani 1 1 d . U . . . W4 W 0.23464(9) 0.02090(9) 0.23225(7) 0.0295(4) Uani 1 1 d . U . . . W5 W 0.11101(9) 0.16891(9) 0.13510(6) 0.0282(4) Uani 1 1 d . U . . . W6 W 0.04840(9) 0.36128(9) 0.18563(6) 0.0296(4) Uani 1 1 d . U . . . W7 W 0.26591(9) 0.40857(9) 0.19191(7) 0.0319(4) Uani 1 1 d . U . . . W8 W 0.39173(9) 0.26263(10) 0.29053(7) 0.0367(4) Uani 1 1 d . U . . . W9 W 0.32893(8) 0.21391(10) 0.14491(6) 0.0314(4) Uani 1 1 d . U . . . W10 W 0.01897(8) 0.21794(9) 0.41878(6) 0.0274(4) Uani 1 1 d . U . . . W11 W 0.08256(9) 0.02351(9) 0.37119(6) 0.0263(3) Uani 1 1 d . U . . . W12 W -0.04293(8) 0.16756(9) 0.27324(7) 0.0267(4) Uani 1 1 d . U . . . Tb1 Tb 0.68061(9) 0.71350(10) 0.26768(7) 0.0199(4) Uani 1 1 d . U . . . O1 O 0.1444(18) 0.2590(17) 0.3417(10) 0.033(3) Uani 0.513(14) 1 d D U P A 1 O2 O 0.1926(19) 0.1197(9) 0.3073(13) 0.034(3) Uani 0.513(14) 1 d D U P A 1 O3 O 0.1012(14) 0.2237(18) 0.2358(12) 0.032(3) Uani 0.513(14) 1 d D U P A 1 O4 O 0.2578(12) 0.2595(17) 0.2427(12) 0.035(3) Uani 0.513(14) 1 d D U P A 1 O1' O 0.0907(13) 0.1733(18) 0.3205(13) 0.032(3) Uani 0.487(14) 1 d D U P A 2 O2' O 0.2050(18) 0.1698(18) 0.2228(11) 0.033(3) Uani 0.487(14) 1 d D U P A 2 O3' O 0.2479(14) 0.2068(19) 0.3276(12) 0.035(3) Uani 0.487(14) 1 d D U P A 2 O4' O 0.159(2) 0.3113(9) 0.2547(14) 0.034(3) Uani 0.487(14) 1 d D U P A 2 O5 O 0.1924(15) 0.3671(15) 0.3913(11) 0.045(3) Uani 1 1 d . U . . . O6 O 0.2722(15) 0.1532(15) 0.4324(11) 0.044(3) Uani 1 1 d . U . . . O7 O 0.3021(14) 0.0196(15) 0.3010(11) 0.040(3) Uani 1 1 d . U . . . O8 O 0.1591(14) 0.0606(14) 0.1715(11) 0.039(3) Uani 1 1 d . U . . . O9 O 0.0786(14) 0.2798(14) 0.1337(11) 0.039(3) Uani 1 1 d . U . . . O10 O 0.0510(14) 0.4076(15) 0.2635(11) 0.039(3) Uani 1 1 d . U . . . O11 O 0.2064(14) 0.4408(14) 0.2706(11) 0.039(3) Uani 1 1 d . U . . . O12 O 0.3343(14) 0.2899(14) 0.3703(11) 0.040(3) Uani 1 1 d . U . . . O13 O 0.3848(15) 0.1466(15) 0.3309(11) 0.045(3) Uani 1 1 d . U . . . O14 O 0.3146(15) 0.1012(15) 0.1804(11) 0.043(3) Uani 1 1 d . U . . . O15 O 0.2233(14) 0.2077(14) 0.1070(11) 0.039(3) Uani 1 1 d . U . . . O16 O 0.1581(14) 0.4055(14) 0.1605(10) 0.036(3) Uani 1 1 d . U . . . O17 O 0.3513(15) 0.3683(15) 0.2481(11) 0.042(3) Uani 1 1 d . U . . . O18 O 0.3988(15) 0.2262(15) 0.2114(11) 0.043(3) Uani 1 1 d . U . . . O19 O 0.3035(14) 0.3253(15) 0.1432(11) 0.039(3) Uani 1 1 d . U . . . O20 O 0.0356(15) 0.3320(15) 0.3803(11) 0.042(3) Uani 1 1 d . U . . . O21 O 0.1255(14) 0.2286(14) 0.4554(11) 0.040(3) Uani 1 1 d . U . . . O22 O 0.1951(14) 0.0207(14) 0.4035(10) 0.036(3) Uani 1 1 d . U . . . O23 O 0.1434(14) -0.0114(14) 0.2974(10) 0.033(3) Uani 1 1 d . U . . . O24 O 0.0140(14) 0.1418(13) 0.1933(10) 0.033(3) Uani 1 1 d . U . . . O25 O -0.0356(14) 0.2819(15) 0.2302(11) 0.041(3) Uani 1 1 d . U . . . O26 O 0.0473(14) 0.1076(14) 0.4201(10) 0.036(3) Uani 1 1 d . U . . . O27 O -0.0030(14) 0.0646(14) 0.3172(11) 0.037(3) Uani 1 1 d . U . . . O28 O -0.0432(14) 0.2075(14) 0.3523(11) 0.038(3) Uani 1 1 d . U . . . O29 O 0.0865(15) 0.5008(14) 0.3514(12) 0.046(6) Uani 1 1 d . U . . . O30 O 0.2676(14) 0.2856(14) 0.4951(11) 0.039(5) Uani 1 1 d . U . . . O31 O 0.3582(16) -0.0038(17) 0.4237(12) 0.056(6) Uani 1 1 d . U . . . O32 O 0.2631(14) -0.0714(13) 0.2142(11) 0.038(5) Uani 1 1 d . U . . . O33 O 0.0809(12) 0.1495(14) 0.0670(9) 0.027(5) Uani 1 1 d . U . . . O34 O -0.0089(14) 0.4273(15) 0.1384(10) 0.040(5) Uani 1 1 d . U . . . O35 O 0.3109(17) 0.4979(17) 0.1472(13) 0.061(6) Uani 1 1 d . U . . . O36 O 0.4907(14) 0.2890(17) 0.2956(12) 0.052(6) Uani 1 1 d . U . . . O37 O 0.4001(15) 0.2152(15) 0.0813(11) 0.042(6) Uani 1 1 d . U . . . O38 O -0.0568(14) 0.2174(14) 0.4817(11) 0.040(5) Uani 1 1 d . U . . . O39 O 0.0352(15) -0.0651(14) 0.4133(10) 0.040(5) Uani 1 1 d . U . . . O40 O -0.1454(14) 0.1450(14) 0.2707(12) 0.041(5) Uani 1 1 d . U . . . O41 O 0.7005(14) 0.8184(14) 0.1725(11) 0.039(3) Uani 1 1 d . U . . . O42 O 0.8368(13) 0.8925(13) 0.1110(9) 0.048(4) Uani 1 1 d D U . . . O43 O 0.6835(12) 0.9096(13) 0.0703(8) 0.046(4) Uani 1 1 d D U . . . O44 O 0.7000(14) 0.6243(14) 0.1880(10) 0.037(3) Uani 1 1 d . U . . . O45 O 0.7797(12) 0.5648(13) 0.0987(9) 0.042(4) Uani 1 1 d D U . . . O46 O 0.6185(13) 0.5672(12) 0.1069(9) 0.046(4) Uani 1 1 d D U . . . O47 O 0.8285(14) 0.7201(14) 0.2409(11) 0.039(3) Uani 1 1 d . U . . . O48 O 0.9507(11) 0.7039(12) 0.1573(10) 0.048(4) Uani 1 1 d D U . . . O49 O 0.9779(14) 0.6827(13) 0.2791(9) 0.051(4) Uani 1 1 d D U . . . O50 O 0.7207(14) 0.5826(14) 0.3261(11) 0.036(3) Uani 1 1 d . U . . . O51 O 0.7592(13) 0.4629(12) 0.4109(7) 0.050(4) Uani 1 1 d D U . . . O52 O 0.7287(14) 0.4352(9) 0.3034(9) 0.040(4) Uani 1 1 d D U . . . O53 O 0.5476(14) 0.7090(14) 0.2323(10) 0.033(3) Uani 1 1 d . U . . . O54 O 0.4729(11) 0.7182(14) 0.1332(9) 0.041(4) Uani 1 1 d D U . . . O55 O 0.3826(14) 0.7249(10) 0.2416(9) 0.042(4) Uani 1 1 d D U . . . O56 O 0.6179(13) 0.8399(14) 0.2906(10) 0.031(3) Uani 1 1 d . U . . . O57 O 0.5332(13) 0.9507(11) 0.3420(8) 0.033(4) Uani 1 1 d D U . . . O58 O 0.6098(14) 0.9843(9) 0.2321(9) 0.037(4) Uani 1 1 d D U . . . O59 O 0.7403(15) 0.7461(10) 0.3602(9) 0.042(5) Uani 1 1 d . U . . . H59A H 0.715168 0.724787 0.397931 0.050 Uiso 1 1 d DR U . . . H59B H 0.791707 0.729847 0.351481 0.050 Uiso 1 1 d R U . . . O60 O 0.5784(13) 0.6698(14) 0.3666(9) 0.036(5) Uani 1 1 d . U . . . H60A H 0.533370 0.650643 0.354664 0.054 Uiso 1 1 d R U . . . H60C H 0.565391 0.712702 0.384324 0.054 Uiso 1 1 d R U . . . P1 P 0.1745(5) 0.2155(5) 0.2816(4) 0.0204(13) Uani 1 1 d D U . . . P2 P 0.7471(6) 0.8486(6) 0.1093(4) 0.036(2) Uani 1 1 d . U . . . P4 P 0.9109(6) 0.6723(6) 0.2308(5) 0.038(2) Uani 1 1 d . U . . . P5 P 0.7663(6) 0.5032(6) 0.3370(5) 0.035(2) Uani 1 1 d . U . . . P6 P 0.4727(6) 0.7470(6) 0.2010(4) 0.0299(19) Uani 1 1 d . U . . . P3 P 0.7000(6) 0.6164(6) 0.1188(4) 0.033(2) Uani 1 1 d . U . . . P7 P 0.5608(6) 0.9117(6) 0.2814(4) 0.0279(18) Uani 1 1 d . U . . . C1 C 0.7802(4) 0.7669(4) 0.0626(3) 0.041(4) Uani 1 1 d DG U . . . H1A H 0.800374 0.791975 0.018032 0.049 Uiso 1 1 calc R U . . . H1B H 0.825987 0.733727 0.081598 0.049 Uiso 1 1 calc R U . . . C2 C 0.7015(5) 0.7112(4) 0.0648(3) 0.041(4) Uani 1 1 d DG U . . . H2A H 0.698430 0.699784 0.021477 0.049 Uiso 1 1 calc R U . . . H2B H 0.650644 0.742564 0.076110 0.049 Uiso 1 1 calc R U . . . C3 C 0.8503(5) 0.9727(4) 0.1357(4) 0.057(5) Uani 1 1 d DG U . . . H3 H 0.811802 1.017342 0.118364 0.068 Uiso 1 1 calc R U . . . C4 C 0.9443(5) 0.9958(5) 0.1121(5) 0.106(12) Uani 1 1 d DG U . . . H4A H 0.958224 1.046674 0.125936 0.159 Uiso 1 1 calc R U . . . H4B H 0.980395 0.951108 0.130073 0.159 Uiso 1 1 calc R U . . . H4C H 0.953171 1.004146 0.065417 0.159 Uiso 1 1 calc R U . . . C5 C 0.8347(5) 0.9499(4) 0.2097(4) 0.071(8) Uani 1 1 d DG U . . . H5A H 0.842548 0.998903 0.227935 0.106 Uiso 1 1 calc R U . . . H5B H 0.777341 0.929200 0.222508 0.106 Uiso 1 1 calc R U . . . H5C H 0.874350 0.907134 0.225184 0.106 Uiso 1 1 calc R U . . . C6 C 0.6928(6) 0.9398(5) 0.0016(3) 0.044(5) Uani 1 1 d DG U . . . H6 H 0.713949 0.893046 -0.019372 0.053 Uiso 1 1 calc R U . . . C7 C 0.7596(6) 1.0099(5) -0.0172(4) 0.063(8) Uani 1 1 d DG U . . . H7A H 0.764930 1.029431 -0.063449 0.095 Uiso 1 1 calc R U . . . H7B H 0.742125 1.055609 0.004494 0.095 Uiso 1 1 calc R U . . . H7C H 0.813618 0.988739 -0.004503 0.095 Uiso 1 1 calc R U . . . C8 C 0.6053(6) 0.9642(5) -0.0204(4) 0.070(10) Uani 1 1 d DG U . . . H8A H 0.611377 0.984554 -0.066510 0.105 Uiso 1 1 calc R U . . . H8B H 0.568305 0.915880 -0.009963 0.105 Uiso 1 1 calc R U . . . H8C H 0.581082 1.007554 0.001593 0.105 Uiso 1 1 calc R U . . . C9 C 0.8011(6) 0.5521(5) 0.0317(4) 0.048(5) Uani 1 1 d DG U . . . H9 H 0.766756 0.590766 0.003496 0.057 Uiso 1 1 calc R U . . . C10 C 0.8952(6) 0.5733(6) 0.0106(4) 0.073(10) Uani 1 1 d DG U . . . H10A H 0.909868 0.565096 -0.033349 0.110 Uiso 1 1 calc R U . . . H10B H 0.905360 0.630899 0.012918 0.110 Uiso 1 1 calc R U . . . H10C H 0.929640 0.537249 0.038831 0.110 Uiso 1 1 calc R U . . . C11 C 0.7776(6) 0.4621(5) 0.0282(4) 0.087(9) Uani 1 1 d DG U . . . H11A H 0.791387 0.453061 -0.015606 0.130 Uiso 1 1 calc R U . . . H11B H 0.809182 0.423395 0.056875 0.130 Uiso 1 1 calc R U . . . H11C H 0.717483 0.453348 0.041025 0.130 Uiso 1 1 calc R U . . . C12 C 0.5905(5) 0.4835(4) 0.1433(4) 0.050(5) Uani 1 1 d DG U . . . H12 H 0.640807 0.448887 0.152988 0.060 Uiso 1 1 calc R U . . . C13 C 0.5382(5) 0.4942(4) 0.2069(4) 0.057(7) Uani 1 1 d DG U . . . H13A H 0.519616 0.440038 0.231174 0.085 Uiso 1 1 calc R U . . . H13B H 0.572897 0.520614 0.232092 0.085 Uiso 1 1 calc R U . . . H13C H 0.489343 0.528656 0.197546 0.085 Uiso 1 1 calc DR U . . . C14 C 0.5390(6) 0.4431(5) 0.0997(5) 0.069(9) Uani 1 1 d DG U . . . H14A H 0.519813 0.388266 0.122160 0.103 Uiso 1 1 calc R U . . . H14B H 0.490472 0.477617 0.089289 0.103 Uiso 1 1 calc R U . . . H14C H 0.574412 0.438091 0.060327 0.103 Uiso 1 1 calc R U . . . C15 C 0.9010(4) 0.5580(4) 0.2381(4) 0.042(4) Uani 1 1 d DG U . . . H15A H 0.857861 0.546099 0.211591 0.051 Uiso 1 1 calc R U . . . H15B H 0.954910 0.535641 0.221526 0.051 Uiso 1 1 calc R U . . . C16 C 0.8765(5) 0.5139(4) 0.3085(4) 0.044(4) Uani 1 1 d DG U . . . H16A H 0.899357 0.549081 0.335031 0.053 Uiso 1 1 d DR U . . . H16B H 0.903716 0.459339 0.317393 0.053 Uiso 1 1 d R U . . . C17 C 1.0422(4) 0.7143(6) 0.1399(5) 0.057(5) Uani 1 1 d DG U . . . H17 H 1.066319 0.739372 0.172818 0.068 Uiso 1 1 calc R U . . . C18 C 1.0829(5) 0.6284(6) 0.1376(5) 0.082(9) Uani 1 1 d DG U . . . H18A H 1.143452 0.635113 0.126087 0.124 Uiso 1 1 calc R U . . . H18B H 1.071800 0.592674 0.179562 0.124 Uiso 1 1 calc R U . . . H18C H 1.058933 0.603424 0.105741 0.124 Uiso 1 1 calc R U . . . C19 C 1.0570(5) 0.7741(6) 0.0740(5) 0.109(12) Uani 1 1 d DG U . . . H19A H 1.117311 0.782009 0.061421 0.163 Uiso 1 1 calc R U . . . H19B H 1.032244 0.750426 0.041852 0.163 Uiso 1 1 calc R U . . . H19C H 1.030844 0.827382 0.077447 0.163 Uiso 1 1 calc R U . . . C20 C 0.9775(5) 0.7495(5) 0.3155(4) 0.049(5) Uani 1 1 d DG U . . . H20 H 0.925512 0.782612 0.309003 0.059 Uiso 1 1 calc R U . . . C21 C 1.0546(5) 0.8074(6) 0.2906(5) 0.078(9) Uani 1 1 d DG U . . . H21A H 1.053532 0.851649 0.315295 0.117 Uiso 1 1 calc R U . . . H21B H 1.106282 0.775617 0.295271 0.117 Uiso 1 1 calc R U . . . H21C H 1.052307 0.831296 0.245484 0.117 Uiso 1 1 calc R U . . . C22 C 0.9753(5) 0.7123(6) 0.3877(5) 0.090(10) Uani 1 1 d DG U . . . H22A H 1.032524 0.700825 0.398254 0.135 Uiso 1 1 calc R U . . . H22B H 0.942733 0.660994 0.397526 0.135 Uiso 1 1 calc DR U . . . H22C H 0.949155 0.751691 0.412815 0.135 Uiso 1 1 calc R U . . . C23 C 0.7805(6) 0.4930(5) 0.4671(4) 0.050(5) Uani 1 1 d DG U . . . H23 H 0.828929 0.460882 0.484052 0.060 Uiso 1 1 calc R U . . . C24 C 0.8032(6) 0.5866(5) 0.4514(4) 0.094(8) Uani 1 1 d DG U . . . H24A H 0.817836 0.603791 0.405310 0.141 Uiso 1 1 calc DR U . . . H24B H 0.851082 0.596325 0.473512 0.141 Uiso 1 1 calc DR U . . . H24C H 0.755133 0.618587 0.465564 0.141 Uiso 1 1 calc DR U . . . C25 C 0.7032(7) 0.4816(6) 0.5199(4) 0.088(11) Uani 1 1 d DG U . . . H25A H 0.717605 0.501797 0.557383 0.131 Uiso 1 1 calc R U . . . H25B H 0.655553 0.512881 0.503319 0.131 Uiso 1 1 calc R U . . . H25C H 0.688284 0.423062 0.531944 0.131 Uiso 1 1 calc R U . . . C26 C 0.7640(6) 0.3494(4) 0.3015(4) 0.046(5) Uani 1 1 d DG U . . . H26 H 0.824922 0.347973 0.307125 0.055 Uiso 1 1 calc R U . . . C27 C 0.7511(6) 0.3311(4) 0.2347(5) 0.067(10) Uani 1 1 d DG U . . . H27A H 0.772901 0.276226 0.230988 0.100 Uiso 1 1 calc R U . . . H27B H 0.691241 0.333106 0.229680 0.100 Uiso 1 1 calc R U . . . H27C H 0.781043 0.372526 0.201412 0.100 Uiso 1 1 calc R U . . . C28 C 0.7140(7) 0.2878(5) 0.3564(5) 0.067(9) Uani 1 1 d DG U . . . H28A H 0.735519 0.231902 0.356289 0.101 Uiso 1 1 calc R U . . . H28B H 0.720652 0.303319 0.397401 0.101 Uiso 1 1 calc R U . . . H28C H 0.654612 0.289445 0.350070 0.101 Uiso 1 1 calc R U . . . C29 C 0.4694(4) 0.8570(5) 0.1901(3) 0.034(4) Uani 1 1 d DG U . . . H29A H 0.520279 0.879346 0.162128 0.040 Uiso 1 1 calc R U . . . H29B H 0.420515 0.876390 0.167393 0.040 Uiso 1 1 calc R U . . . C30 C 0.4638(5) 0.8945(5) 0.2524(4) 0.034(4) Uani 1 1 d DG U . . . H30A H 0.428986 0.857239 0.286616 0.040 Uiso 1 1 calc R U . . . H30B H 0.434002 0.947843 0.244547 0.040 Uiso 1 1 calc R U . . . C31 C 0.4250(5) 0.7393(5) 0.0833(4) 0.047(5) Uani 1 1 d DG U . . . H31 H 0.446525 0.794786 0.060723 0.057 Uiso 1 1 calc R U . . . C32 C 0.4411(6) 0.6831(6) 0.0322(4) 0.075(9) Uani 1 1 d DG U . . . H32A H 0.405475 0.700980 -0.001890 0.112 Uiso 1 1 calc R U . . . H32B H 0.500039 0.687351 0.014159 0.112 Uiso 1 1 calc R U . . . H32C H 0.427841 0.625795 0.052159 0.112 Uiso 1 1 calc R U . . . C33 C 0.3300(5) 0.7530(6) 0.1022(5) 0.071(8) Uani 1 1 d DG U . . . H33A H 0.298221 0.704684 0.097919 0.106 Uiso 1 1 calc DR U . . . H33B H 0.310943 0.801875 0.074102 0.106 Uiso 1 1 calc R U . . . H33C H 0.321013 0.761187 0.146486 0.106 Uiso 1 1 calc R U . . . C34 C 0.3345(5) 0.6435(6) 0.2596(4) 0.048(5) Uani 1 1 d DG U . . . H34 H 0.274997 0.654370 0.275224 0.058 Uiso 1 1 calc R U . . . C35 C 0.3367(5) 0.6041(6) 0.1992(5) 0.081(7) Uani 1 1 d DG U . . . H35A H 0.281190 0.608021 0.184248 0.121 Uiso 1 1 calc DR U . . . H35B H 0.352700 0.545986 0.209572 0.121 Uiso 1 1 calc DR U . . . H35C H 0.377704 0.633352 0.165554 0.121 Uiso 1 1 calc DR U . . . C36 C 0.3759(5) 0.5874(5) 0.3141(4) 0.057(8) Uani 1 1 d DG U . . . H36A H 0.345861 0.534756 0.326380 0.086 Uiso 1 1 calc R U . . . H36B H 0.434493 0.577541 0.299199 0.086 Uiso 1 1 calc R U . . . H36C H 0.373509 0.614729 0.351018 0.086 Uiso 1 1 calc R U . . . C37 C 0.5913(6) 0.9565(5) 0.3913(4) 0.038(5) Uani 1 1 d DG U . . . H37 H 0.650694 0.951662 0.372568 0.045 Uiso 1 1 calc R U . . . C38 C 0.5690(6) 0.8828(6) 0.4476(4) 0.047(7) Uani 1 1 d DG U . . . H38A H 0.605458 0.884188 0.480918 0.070 Uiso 1 1 calc R U . . . H38B H 0.510437 0.887166 0.465200 0.070 Uiso 1 1 calc R U . . . H38C H 0.577151 0.830788 0.432045 0.070 Uiso 1 1 calc R U . . . C39 C 0.5778(7) 1.0418(6) 0.4119(5) 0.057(8) Uani 1 1 d DG U . . . H39A H 0.615106 1.046782 0.444020 0.086 Uiso 1 1 calc R U . . . H39B H 0.590353 1.085912 0.374735 0.086 Uiso 1 1 calc R U . . . H39C H 0.519495 1.046396 0.430059 0.086 Uiso 1 1 calc R U . . . C40 C 0.5711(6) 1.0732(4) 0.2128(4) 0.040(5) Uani 1 1 d DG U . . . H40 H 0.516499 1.079234 0.239043 0.048 Uiso 1 1 calc R U . . . C41 C 0.6391(6) 1.1329(5) 0.2248(5) 0.063(8) Uani 1 1 d DG U . . . H41A H 0.643284 1.125602 0.270641 0.094 Uiso 1 1 calc R U . . . H41B H 0.693230 1.120740 0.202586 0.094 Uiso 1 1 calc R U . . . H41C H 0.623385 1.189962 0.208697 0.094 Uiso 1 1 calc R U . . . C42 C 0.5599(6) 1.0805(5) 0.1409(4) 0.056(8) Uani 1 1 d DG U . . . H42A H 0.516645 1.041704 0.136288 0.084 Uiso 1 1 calc R U . . . H42B H 0.543158 1.136810 0.123587 0.084 Uiso 1 1 calc R U . . . H42C H 0.613003 1.067589 0.117476 0.084 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 W1 0.0308(9) 0.0361(9) 0.0247(8) -0.0060(7) -0.0030(6) -0.0110(7) W2 0.0423(10) 0.0574(11) 0.0108(8) -0.0055(7) -0.0040(6) -0.0244(8) W3 0.0257(9) 0.0520(10) 0.0169(8) 0.0000(7) -0.0012(6) -0.0012(7) W4 0.0195(8) 0.0431(9) 0.0262(8) -0.0088(7) 0.0014(6) -0.0038(7) W5 0.0310(9) 0.0456(9) 0.0073(7) -0.0034(6) 0.0009(6) -0.0178(7) W6 0.0262(9) 0.0426(9) 0.0151(8) 0.0043(7) 0.0033(6) -0.0029(7) W7 0.0241(9) 0.0400(9) 0.0268(9) 0.0044(7) 0.0043(6) -0.0254(7) W8 0.0130(8) 0.0626(11) 0.0344(9) -0.0101(8) 0.0033(6) -0.0244(7) W9 0.0138(8) 0.0623(11) 0.0150(8) -0.0046(7) 0.0093(6) -0.0131(7) W10 0.0170(8) 0.0517(10) 0.0106(7) -0.0037(7) 0.0081(5) -0.0113(7) W11 0.0197(8) 0.0379(9) 0.0168(8) 0.0043(6) 0.0036(6) -0.0150(6) W12 0.0093(8) 0.0435(9) 0.0257(8) -0.0059(7) 0.0061(6) -0.0170(6) Tb1 0.0118(8) 0.0370(9) 0.0089(8) -0.0015(7) 0.0050(6) -0.0124(7) O1 0.026(5) 0.048(5) 0.024(5) -0.002(5) 0.000(5) -0.015(5) O2 0.027(5) 0.049(5) 0.023(5) -0.003(5) 0.002(5) -0.011(5) O3 0.025(5) 0.046(5) 0.022(5) -0.003(5) 0.003(5) -0.012(5) O4 0.027(5) 0.051(5) 0.026(5) -0.004(5) 0.002(5) -0.012(5) O1' 0.025(5) 0.047(5) 0.022(5) -0.004(5) 0.003(5) -0.011(5) O2' 0.025(5) 0.048(5) 0.023(5) -0.002(5) 0.003(5) -0.012(5) O3' 0.028(5) 0.051(5) 0.023(5) -0.005(5) 0.005(5) -0.015(5) O4' 0.028(5) 0.048(5) 0.024(5) -0.003(5) 0.004(5) -0.014(5) O5 0.034(5) 0.057(5) 0.037(5) 0.004(5) 0.002(5) -0.015(5) O6 0.040(5) 0.057(5) 0.029(5) -0.001(5) 0.012(5) -0.010(5) O7 0.031(5) 0.059(5) 0.027(5) -0.006(5) 0.004(5) -0.011(5) O8 0.029(5) 0.053(5) 0.032(5) 0.002(5) 0.000(5) -0.011(5) O9 0.033(5) 0.052(5) 0.026(5) -0.002(5) 0.018(5) -0.010(5) O10 0.030(5) 0.055(5) 0.028(5) -0.003(5) 0.003(5) -0.016(5) O11 0.033(5) 0.051(5) 0.031(5) -0.008(5) 0.005(5) -0.016(5) O12 0.034(5) 0.050(5) 0.033(5) -0.005(5) 0.011(5) -0.013(5) O13 0.037(5) 0.062(5) 0.031(5) -0.003(5) 0.009(5) -0.016(5) O14 0.034(5) 0.058(5) 0.033(5) 0.004(5) -0.002(5) -0.018(5) O15 0.027(5) 0.052(5) 0.029(5) 0.011(5) -0.001(5) -0.013(5) O16 0.027(5) 0.052(5) 0.025(5) -0.001(5) 0.006(5) -0.013(5) O17 0.033(5) 0.059(5) 0.033(5) -0.006(5) 0.002(5) -0.012(5) O18 0.035(5) 0.061(5) 0.030(5) -0.004(5) 0.000(5) -0.012(5) O19 0.031(5) 0.055(5) 0.027(5) -0.001(5) 0.000(5) -0.008(5) O20 0.035(5) 0.056(5) 0.031(5) 0.006(5) 0.001(5) -0.018(5) O21 0.028(5) 0.053(5) 0.030(5) 0.008(5) 0.006(5) -0.017(5) O22 0.027(5) 0.055(5) 0.023(5) -0.001(5) 0.005(5) -0.010(5) O23 0.029(5) 0.048(5) 0.023(5) -0.010(5) 0.003(5) -0.011(5) O24 0.030(5) 0.040(5) 0.027(5) -0.008(5) 0.011(5) -0.009(5) O25 0.033(5) 0.053(5) 0.031(5) -0.001(5) 0.015(5) -0.016(5) O26 0.032(5) 0.052(5) 0.022(5) -0.002(5) 0.001(5) -0.008(5) O27 0.031(5) 0.049(5) 0.028(5) -0.001(5) -0.001(5) -0.005(5) O28 0.035(5) 0.052(5) 0.027(5) -0.006(5) -0.002(5) -0.011(5) O29 0.045(12) 0.030(11) 0.052(13) -0.001(10) 0.020(11) 0.004(10) O30 0.033(10) 0.057(11) 0.029(10) -0.009(9) -0.009(9) -0.018(9) O31 0.044(13) 0.083(14) 0.027(12) 0.023(11) -0.003(10) -0.004(12) O32 0.026(11) 0.036(11) 0.047(12) -0.002(10) 0.013(10) 0.003(10) O33 0.017(10) 0.057(12) 0.007(9) -0.004(9) -0.001(8) -0.012(9) O34 0.036(12) 0.068(13) 0.011(10) 0.007(10) -0.004(9) -0.009(11) O35 0.057(10) 0.065(10) 0.050(10) 0.014(9) 0.002(9) -0.029(9) O36 0.017(11) 0.083(13) 0.052(12) -0.010(11) 0.013(10) -0.037(10) O37 0.033(8) 0.053(9) 0.030(8) 0.011(7) 0.010(7) -0.003(7) O38 0.029(8) 0.051(9) 0.030(8) 0.009(7) 0.012(7) -0.001(7) O39 0.052(11) 0.039(10) 0.021(10) 0.005(9) 0.016(9) -0.014(9) O40 0.017(10) 0.052(11) 0.053(11) -0.007(9) 0.005(9) -0.023(9) O41 0.032(5) 0.054(5) 0.028(5) -0.007(5) 0.007(5) -0.014(5) O42 0.039(7) 0.062(7) 0.038(7) -0.004(7) 0.013(6) -0.020(7) O43 0.043(7) 0.061(7) 0.027(7) -0.001(7) 0.012(7) -0.008(7) O44 0.031(5) 0.052(5) 0.027(5) -0.010(5) 0.002(5) -0.013(5) O45 0.039(7) 0.056(7) 0.030(7) -0.010(6) 0.007(6) -0.010(7) O46 0.045(7) 0.059(7) 0.033(7) -0.013(7) 0.005(7) -0.012(7) O47 0.027(6) 0.053(6) 0.032(5) -0.004(5) 0.007(5) -0.009(5) O48 0.032(7) 0.064(7) 0.042(7) -0.003(7) 0.016(7) -0.011(7) O49 0.039(7) 0.062(8) 0.053(7) -0.014(7) 0.001(7) -0.020(7) O50 0.030(6) 0.044(6) 0.033(6) -0.005(6) 0.005(6) -0.009(6) O51 0.048(8) 0.060(8) 0.039(8) -0.005(7) -0.002(7) -0.010(7) O52 0.032(7) 0.051(7) 0.036(7) -0.008(7) -0.006(7) -0.010(7) O53 0.026(6) 0.050(6) 0.026(6) -0.012(5) 0.002(5) -0.013(5) O54 0.036(7) 0.058(7) 0.031(7) -0.014(6) 0.003(6) -0.019(7) O55 0.029(7) 0.058(7) 0.037(7) -0.011(7) 0.008(7) -0.017(7) O56 0.026(6) 0.047(6) 0.021(6) -0.014(6) 0.004(5) -0.006(6) O57 0.029(8) 0.053(8) 0.023(7) -0.025(7) 0.000(6) 0.001(7) O58 0.033(7) 0.050(7) 0.030(7) -0.011(6) 0.000(6) -0.011(6) O59 0.044(11) 0.060(11) 0.025(10) -0.014(9) -0.003(9) -0.011(10) O60 0.031(11) 0.059(12) 0.011(10) -0.001(9) 0.014(9) -0.008(10) P1 0.017(3) 0.035(3) 0.011(3) -0.008(2) 0.002(2) -0.018(2) P2 0.034(5) 0.049(5) 0.021(4) 0.000(4) 0.008(4) -0.017(4) P4 0.025(4) 0.052(5) 0.034(4) -0.005(4) 0.006(4) -0.011(4) P5 0.028(4) 0.045(5) 0.029(4) -0.008(4) 0.001(4) -0.005(4) P6 0.018(4) 0.053(5) 0.020(4) -0.011(4) 0.002(3) -0.021(4) P3 0.025(4) 0.050(5) 0.025(4) -0.014(4) 0.005(3) -0.009(4) P7 0.020(4) 0.048(4) 0.018(4) -0.011(4) 0.000(3) -0.012(4) C1 0.037(7) 0.055(7) 0.027(6) -0.005(6) 0.010(6) -0.012(6) C2 0.039(7) 0.056(7) 0.025(6) -0.009(6) 0.006(6) -0.011(6) C3 0.050(10) 0.072(10) 0.042(9) -0.003(9) 0.010(9) -0.020(9) C4 0.07(2) 0.13(2) 0.10(2) 0.01(2) 0.032(19) -0.04(2) C5 0.049(14) 0.089(15) 0.063(14) 0.005(14) 0.006(13) -0.035(13) C6 0.042(8) 0.058(8) 0.028(8) -0.003(8) 0.009(8) -0.007(8) C7 0.060(15) 0.080(16) 0.043(15) 0.006(14) -0.002(14) -0.008(14) C8 0.06(2) 0.09(2) 0.049(19) 0.003(18) 0.002(17) 0.003(18) C9 0.046(9) 0.065(9) 0.032(9) -0.011(8) 0.006(8) -0.009(9) C10 0.064(18) 0.084(18) 0.060(18) 0.004(17) 0.011(16) -0.010(17) C11 0.082(16) 0.098(16) 0.072(16) -0.006(15) 0.013(15) -0.015(15) C12 0.042(9) 0.066(10) 0.038(9) -0.002(9) 0.000(9) -0.019(9) C13 0.049(12) 0.066(12) 0.050(12) -0.002(11) 0.010(11) -0.032(11) C14 0.066(18) 0.079(18) 0.057(17) -0.003(16) -0.003(16) -0.034(16) C15 0.030(7) 0.055(7) 0.040(7) -0.007(6) 0.006(6) -0.010(6) C16 0.035(7) 0.054(7) 0.040(7) -0.005(7) 0.004(7) -0.009(7) C17 0.039(9) 0.069(9) 0.053(9) 0.003(9) 0.014(8) -0.013(9) C18 0.063(16) 0.088(16) 0.081(16) 0.005(15) 0.020(15) -0.002(15) C19 0.08(2) 0.11(2) 0.10(2) 0.04(2) 0.04(2) 0.01(2) C20 0.040(9) 0.059(10) 0.046(9) -0.014(9) 0.009(9) -0.007(9) C21 0.070(17) 0.086(17) 0.080(17) -0.026(15) 0.009(16) -0.025(16) C22 0.076(17) 0.094(17) 0.090(17) 0.003(17) 0.003(16) -0.012(16) C23 0.047(10) 0.059(10) 0.045(10) -0.011(9) -0.006(9) -0.014(9) C24 0.089(14) 0.102(14) 0.083(14) 0.000(14) -0.002(14) -0.013(14) C25 0.09(2) 0.11(2) 0.06(2) -0.017(19) -0.003(18) -0.02(2) C26 0.041(10) 0.055(10) 0.040(10) -0.003(9) -0.003(9) -0.004(9) C27 0.059(19) 0.09(2) 0.053(19) -0.012(17) -0.020(17) -0.002(18) C28 0.066(17) 0.069(16) 0.057(16) -0.001(15) 0.018(15) -0.012(15) C29 0.025(7) 0.051(7) 0.025(7) -0.010(6) 0.002(6) -0.007(6) C30 0.027(7) 0.049(7) 0.026(7) -0.012(7) 0.000(7) -0.007(7) C31 0.040(10) 0.070(10) 0.033(9) -0.012(9) -0.001(9) -0.011(9) C32 0.063(16) 0.095(17) 0.060(16) -0.015(15) 0.017(15) -0.011(16) C33 0.067(14) 0.087(14) 0.056(13) -0.012(13) 0.004(13) -0.010(13) C34 0.038(9) 0.067(9) 0.038(9) -0.006(9) 0.002(9) -0.024(9) C35 0.069(11) 0.091(11) 0.072(11) 0.000(11) 0.011(11) -0.018(11) C36 0.058(15) 0.069(15) 0.044(14) -0.010(13) 0.004(13) -0.035(14) C37 0.033(10) 0.058(10) 0.025(9) -0.014(9) -0.006(9) -0.001(9) C38 0.057(16) 0.063(15) 0.031(14) -0.027(13) -0.017(13) -0.009(14) C39 0.064(17) 0.075(17) 0.036(16) -0.015(15) -0.007(15) -0.021(16) C40 0.034(10) 0.054(10) 0.034(9) -0.009(9) -0.002(9) -0.010(9) C41 0.058(16) 0.080(16) 0.048(16) -0.007(15) -0.007(14) -0.024(15) C42 0.053(15) 0.067(15) 0.042(14) 0.000(13) -0.002(13) -0.004(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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 O29 W1 O11 101.0(11) . . ? O29 W1 O10 101.8(11) . . ? O11 W1 O10 88.3(10) . . ? O29 W1 O20 105.1(11) . . ? O11 W1 O20 153.9(10) . . ? O10 W1 O20 86.1(10) . . ? O29 W1 O5 102.2(11) . . ? O11 W1 O5 87.9(10) . . ? O10 W1 O5 156.0(10) . . ? O20 W1 O5 87.0(10) . . ? O29 W1 O1 159.8(9) . . ? O11 W1 O1 94.3(9) . . ? O10 W1 O1 91.8(9) . . ? O20 W1 O1 60.5(9) . . ? O5 W1 O1 64.9(9) . . ? O29 W1 O4' 156.1(9) . . ? O11 W1 O4' 63.1(9) . . ? O10 W1 O4' 62.1(9) . . ? O20 W1 O4' 91.9(9) . . ? O5 W1 O4' 95.2(9) . . ? O30 W2 O6 103.4(11) . . ? O30 W2 O21 102.2(11) . . ? O6 W2 O21 92.3(10) . . ? O30 W2 O12 100.7(11) . . ? O6 W2 O12 86.0(10) . . ? O21 W2 O12 156.8(10) . . ? O30 W2 O5 99.3(11) . . ? O6 W2 O5 157.0(10) . . ? O21 W2 O5 86.4(10) . . ? O12 W2 O5 86.2(10) . . ? O30 W2 O3' 158.2(9) . . ? O6 W2 O3' 63.2(10) . . ? O21 W2 O3' 95.7(9) . . ? O12 W2 O3' 62.9(9) . . ? O5 W2 O3' 94.0(9) . . ? O30 W2 O1 157.5(9) . . ? O6 W2 O1 94.9(9) . . ? O21 W2 O1 63.6(9) . . ? O12 W2 O1 93.4(9) . . ? O5 W2 O1 64.0(9) . . ? O31 W3 O22 97.1(11) . . ? O31 W3 O13 104.3(11) . . ? O22 W3 O13 158.6(10) . . ? O31 W3 O7 100.4(11) . . ? O22 W3 O7 86.5(10) . . ? O13 W3 O7 89.0(10) . . ? O31 W3 O6 103.5(11) . . ? O22 W3 O6 89.3(10) . . ? O13 W3 O6 86.4(10) . . ? O7 W3 O6 156.0(10) . . ? O31 W3 O2 156.1(10) . . ? O22 W3 O2 64.9(9) . . ? O13 W3 O2 94.3(9) . . ? O7 W3 O2 64.5(9) . . ? O6 W3 O2 92.4(9) . . ? O31 W3 O3' 160.1(10) . . ? O22 W3 O3' 95.4(9) . . ? O13 W3 O3' 64.2(10) . . ? O7 W3 O3' 95.7(9) . . ? O6 W3 O3' 61.2(9) . . ? O32 W4 O8 102.6(11) . . ? O32 W4 O23 100.5(10) . . ? O8 W4 O23 91.2(10) . . ? O32 W4 O7 98.3(11) . . ? O8 W4 O7 159.1(10) . . ? O23 W4 O7 86.1(9) . . ? O32 W4 O14 106.2(10) . . ? O8 W4 O14 86.1(10) . . ? O23 W4 O14 153.2(9) . . ? O7 W4 O14 87.0(10) . . ? O32 W4 O2' 162.2(9) . . ? O8 W4 O2' 66.5(10) . . ? O23 W4 O2' 94.1(9) . . ? O7 W4 O2' 93.0(9) . . ? O14 W4 O2' 60.4(9) . . ? O32 W4 O2 154.6(9) . . ? O8 W4 O2 96.9(9) . . ? O23 W4 O2 62.7(9) . . ? O7 W4 O2 63.5(9) . . ? O14 W4 O2 91.1(9) . . ? O33 W5 O24 102.3(10) . . ? O33 W5 O9 103.0(10) . . ? O24 W5 O9 85.7(9) . . ? O33 W5 O15 101.1(10) . . ? O24 W5 O15 156.5(9) . . ? O9 W5 O15 88.0(10) . . ? O33 W5 O8 101.5(10) . . ? O24 W5 O8 88.4(10) . . ? O9 W5 O8 155.5(10) . . ? O15 W5 O8 88.0(10) . . ? O33 W5 O3 157.6(8) . . ? O24 W5 O3 62.9(9) . . ? O9 W5 O3 61.2(9) . . ? O15 W5 O3 94.4(9) . . ? O8 W5 O3 95.1(9) . . ? O33 W5 O2' 158.3(8) . . ? O24 W5 O2' 93.5(9) . . ? O9 W5 O2' 92.8(9) . . ? O15 W5 O2' 64.2(9) . . ? O8 W5 O2' 63.8(9) . . ? O34 W6 O16 101.8(11) . . ? O34 W6 O9 101.8(10) . . ? O16 W6 O9 87.5(9) . . ? O34 W6 O25 101.7(11) . . ? O16 W6 O25 156.3(10) . . ? O9 W6 O25 85.0(9) . . ? O34 W6 O10 105.7(10) . . ? O16 W6 O10 86.2(9) . . ? O9 W6 O10 152.5(10) . . ? O25 W6 O10 90.1(9) . . ? O34 W6 O4' 159.2(9) . . ? O16 W6 O4' 62.0(9) . . ? O9 W6 O4' 91.0(9) . . ? O25 W6 O4' 95.7(9) . . ? O10 W6 O4' 62.5(9) . . ? O34 W6 O3 156.4(9) . . ? O16 W6 O3 93.1(9) . . ? O9 W6 O3 60.4(9) . . ? O25 W6 O3 63.7(9) . . ? O10 W6 O3 93.2(9) . . ? O35 W7 O19 103.7(12) . . ? O35 W7 O16 103.3(11) . . ? O19 W7 O16 88.2(9) . . ? O35 W7 O17 102.3(12) . . ? O19 W7 O17 87.3(10) . . ? O16 W7 O17 154.3(10) . . ? O35 W7 O11 105.6(11) . . ? O19 W7 O11 150.5(10) . . ? O16 W7 O11 88.1(9) . . ? O17 W7 O11 83.5(9) . . ? O35 W7 O4' 160.4(11) . . ? O19 W7 O4' 89.4(9) . . ? O16 W7 O4' 61.9(9) . . ? O17 W7 O4' 92.7(9) . . ? O11 W7 O4' 63.3(9) . . ? O35 W7 O4 156.9(10) . . ? O19 W7 O4 59.6(9) . . ? O16 W7 O4 92.5(9) . . ? O17 W7 O4 63.6(9) . . ? O11 W7 O4 91.3(9) . . ? O36 W8 O18 103.5(11) . . ? O36 W8 O13 103.8(12) . . ? O18 W8 O13 86.8(10) . . ? O36 W8 O17 99.6(12) . . ? O18 W8 O17 88.4(10) . . ? O13 W8 O17 156.6(10) . . ? O36 W8 O12 100.9(11) . . ? O18 W8 O12 155.5(10) . . ? O13 W8 O12 88.5(10) . . ? O17 W8 O12 86.4(10) . . ? O36 W8 O3' 158.0(10) . . ? O18 W8 O3' 94.5(9) . . ? O13 W8 O3' 64.1(10) . . ? O17 W8 O3' 93.5(9) . . ? O12 W8 O3' 62.0(9) . . ? O36 W8 O4 157.8(10) . . ? O18 W8 O4 63.7(9) . . ? O13 W8 O4 93.8(9) . . ? O17 W8 O4 63.7(9) . . ? O12 W8 O4 92.7(9) . . ? O37 W9 O19 103.9(11) . . ? O37 W9 O14 104.1(11) . . ? O19 W9 O14 152.0(10) . . ? O37 W9 O18 102.2(11) . . ? O19 W9 O18 85.1(10) . . ? O14 W9 O18 89.9(10) . . ? O37 W9 O15 101.4(11) . . ? O19 W9 O15 86.2(10) . . ? O14 W9 O15 87.5(10) . . ? O18 W9 O15 156.2(10) . . ? O37 W9 O2' 159.0(10) . . ? O19 W9 O2' 91.7(9) . . ? O14 W9 O2' 61.1(10) . . ? O18 W9 O2' 93.1(9) . . ? O15 W9 O2' 65.1(9) . . ? O37 W9 O4 157.2(10) . . ? O19 W9 O4 59.9(9) . . ? O14 W9 O4 93.5(9) . . ? O18 W9 O4 62.8(9) . . ? O15 W9 O4 93.8(9) . . ? O38 W10 O26 105.5(10) . . ? O38 W10 O28 102.7(11) . . ? O26 W10 O28 85.8(10) . . ? O38 W10 O20 105.3(10) . . ? O26 W10 O20 149.2(10) . . ? O28 W10 O20 87.9(10) . . ? O38 W10 O21 104.1(10) . . ? O26 W10 O21 86.8(10) . . ? O28 W10 O21 153.2(10) . . ? O20 W10 O21 85.4(10) . . ? O38 W10 O1 160.6(9) . . ? O26 W10 O1 89.3(9) . . ? O28 W10 O1 90.7(9) . . ? O20 W10 O1 60.7(9) . . ? O21 W10 O1 63.5(9) . . ? O38 W10 O1' 156.4(9) . . ? O26 W10 O1' 59.6(9) . . ? O28 W10 O1' 60.5(9) . . ? O20 W10 O1' 91.2(9) . . ? O21 W10 O1' 93.7(9) . . ? O39 W11 O26 105.0(10) . . ? O39 W11 O27 100.1(11) . . ? O26 W11 O27 86.9(9) . . ? O39 W11 O23 103.5(10) . . ? O26 W11 O23 151.5(10) . . ? O27 W11 O23 87.4(9) . . ? O39 W11 O22 103.4(10) . . ? O26 W11 O22 89.5(9) . . ? O27 W11 O22 156.4(10) . . ? O23 W11 O22 84.7(9) . . ? O39 W11 O2 160.4(9) . . ? O26 W11 O2 89.5(9) . . ? O27 W11 O2 93.8(9) . . ? O23 W11 O2 63.1(9) . . ? O22 W11 O2 62.8(9) . . ? O39 W11 O1' 155.9(9) . . ? O26 W11 O1' 59.2(9) . . ? O27 W11 O1' 63.3(9) . . ? O23 W11 O1' 93.4(9) . . ? O22 W11 O1' 95.0(9) . . ? O40 W12 O27 101.7(11) . . ? O40 W12 O28 104.0(11) . . ? O27 W12 O28 87.1(10) . . ? O40 W12 O25 101.9(11) . . ? O27 W12 O25 156.5(10) . . ? O28 W12 O25 87.2(10) . . ? O40 W12 O24 103.9(10) . . ? O27 W12 O24 88.5(9) . . ? O28 W12 O24 152.1(9) . . ? O25 W12 O24 85.9(9) . . ? O40 W12 O1' 157.6(10) . . ? O27 W12 O1' 63.8(9) . . ? O28 W12 O1' 60.4(9) . . ? O25 W12 O1' 93.7(9) . . ? O24 W12 O1' 93.1(9) . . ? O40 W12 O3 159.0(10) . . ? O27 W12 O3 93.5(9) . . ? O28 W12 O3 91.0(9) . . ? O25 W12 O3 63.8(9) . . ? O24 W12 O3 61.7(9) . . ? O53 Tb1 O47 147.5(8) . . ? O53 Tb1 O50 112.5(8) . . ? O47 Tb1 O50 79.5(8) . . ? O53 Tb1 O56 77.7(7) . . ? O47 Tb1 O56 114.5(8) . . ? O50 Tb1 O56 137.8(7) . . ? O53 Tb1 O41 80.5(8) . . ? O47 Tb1 O41 76.0(8) . . ? O50 Tb1 O41 148.9(8) . . ? O56 Tb1 O41 71.1(7) . . ? O53 Tb1 O44 75.6(7) . . ? O47 Tb1 O44 78.8(7) . . ? O50 Tb1 O44 75.6(8) . . ? O56 Tb1 O44 144.0(7) . . ? O41 Tb1 O44 81.0(8) . . ? O53 Tb1 O59 138.1(8) . . ? O47 Tb1 O59 73.2(8) . . ? O50 Tb1 O59 75.0(6) . . ? O56 Tb1 O59 72.2(6) . . ? O41 Tb1 O59 115.0(7) . . ? O44 Tb1 O59 142.4(7) . . ? O53 Tb1 O60 73.7(7) . . ? O47 Tb1 O60 137.3(8) . . ? O50 Tb1 O60 69.6(7) . . ? O56 Tb1 O60 75.1(7) . . ? O41 Tb1 O60 141.0(7) . . ? O44 Tb1 O60 119.0(8) . . ? O59 Tb1 O60 70.9(8) . . ? P1 O1 W10 124.6(14) . . ? P1 O1 W1 123.1(14) . . ? W10 O1 W1 93.9(7) . . ? P1 O1 W2 121.2(14) . . ? W10 O1 W2 92.9(7) . . ? W1 O1 W2 92.6(7) . . ? P1 O2 W3 124.2(14) . . ? P1 O2 W11 122.5(14) . . ? W3 O2 W11 94.0(7) . . ? P1 O2 W4 122.0(14) . . ? W3 O2 W4 93.2(7) . . ? W11 O2 W4 92.6(7) . . ? P1 O3 W5 123.9(14) . . ? P1 O3 W12 122.7(14) . . ? W5 O3 W12 93.7(7) . . ? P1 O3 W6 121.7(14) . . ? W5 O3 W6 93.5(7) . . ? W12 O3 W6 93.2(7) . . ? P1 O4 W8 122.8(14) . . ? P1 O4 W7 123.8(15) . . ? W8 O4 W7 93.8(7) . . ? P1 O4 W9 122.0(14) . . ? W8 O4 W9 92.9(7) . . ? W7 O4 W9 93.2(7) . . ? P1 O1' W12 123.7(15) . . ? P1 O1' W11 122.6(15) . . ? W12 O1' W11 92.7(7) . . ? P1 O1' W10 123.2(15) . . ? W12 O1' W10 93.0(7) . . ? W11 O1' W10 93.0(7) . . ? P1 O2' W4 125.1(15) . . ? P1 O2' W9 123.4(15) . . ? W4 O2' W9 94.8(7) . . ? P1 O2' W5 120.0(14) . . ? W4 O2' W5 92.5(7) . . ? W9 O2' W5 92.6(7) . . ? P1 O3' W2 123.6(15) . . ? P1 O3' W8 122.7(15) . . ? W2 O3' W8 94.0(7) . . ? P1 O3' W3 122.0(15) . . ? W2 O3' W3 93.7(7) . . ? W8 O3' W3 92.7(7) . . ? P1 O4' W7 125.4(15) . . ? P1 O4' W6 123.2(15) . . ? W7 O4' W6 94.0(7) . . ? P1 O4' W1 120.6(14) . . ? W7 O4' W1 92.7(7) . . ? W6 O4' W1 92.5(7) . . ? W1 O5 W2 138.2(13) . . ? W2 O6 W3 141.8(13) . . ? W4 O7 W3 138.5(12) . . ? W4 O8 W5 137.1(13) . . ? W5 O9 W6 144.6(13) . . ? W1 O10 W6 142.5(13) . . ? W1 O11 W7 140.0(12) . . ? W2 O12 W8 140.3(13) . . ? W3 O13 W8 138.4(13) . . ? W9 O14 W4 143.0(14) . . ? W5 O15 W9 137.5(12) . . ? W6 O16 W7 141.3(13) . . ? W8 O17 W7 137.9(13) . . ? W8 O18 W9 140.4(13) . . ? W9 O19 W7 146.6(13) . . ? W1 O20 W10 143.9(13) . . ? W2 O21 W10 139.8(13) . . ? W3 O22 W11 138.1(12) . . ? W4 O23 W11 141.4(12) . . ? W5 O24 W12 141.3(12) . . ? W6 O25 W12 139.2(13) . . ? W10 O26 W11 147.0(13) . . ? W12 O27 W11 139.6(13) . . ? W10 O28 W12 145.3(13) . . ? P2 O41 Tb1 148.8(14) . . ? C3 O42 P2 126.6(15) . . ? C6 O43 P2 126.1(15) . . ? P3 O44 Tb1 147.6(14) . . ? C9 O45 P3 121.7(16) . . ? C12 O46 P3 124.7(16) . . ? P4 O47 Tb1 147.2(14) . . ? C17 O48 P4 121.4(16) . . ? C20 O49 P4 125.0(17) . . ? P5 O50 Tb1 156.7(14) . . ? C23 O51 P5 132.8(14) . . ? C26 O52 P5 126.1(15) . . ? P6 O53 Tb1 153.8(14) . . ? C31 O54 P6 133.3(14) . . ? C34 O55 P6 130.6(13) . . ? P7 O56 Tb1 155.3(13) . . ? C37 O57 P7 122.5(14) . . ? C40 O58 P7 122.8(15) . . ? Tb1 O59 H59A 116.8 . . ? Tb1 O59 H59B 98.7 . . ? H59A O59 H59B 116.1 . . ? Tb1 O60 H60A 107.6 . . ? Tb1 O60 H60C 109.3 . . ? H60A O60 H60C 109.8 . . ? O1' P1 O4' 110.6(9) . . ? O4 P1 O2 109.9(9) . . ? O4 P1 O3 109.4(9) . . ? O2 P1 O3 109.6(9) . . ? O1' P1 O3' 109.7(9) . . ? O4' P1 O3' 109.2(9) . . ? O4 P1 O1 110.0(9) . . ? O2 P1 O1 109.0(9) . . ? O3 P1 O1 108.9(9) . . ? O1' P1 O2' 110.1(9) . . ? O4' P1 O2' 109.3(9) . . ? O3' P1 O2' 108.0(9) . . ? O41 P2 O43 105.4(12) . . ? O41 P2 O42 114.8(12) . . ? O43 P2 O42 112.6(13) . . ? O41 P2 C1 114.8(11) . . ? O43 P2 C1 108.2(10) . . ? O42 P2 C1 101.1(9) . . ? O47 P4 O49 114.3(13) . . ? O47 P4 O48 107.0(12) . . ? O49 P4 O48 110.5(12) . . ? O47 P4 C15 116.3(10) . . ? O49 P4 C15 104.1(10) . . ? O48 P4 C15 104.1(9) . . ? O50 P5 O51 111.4(13) . . ? O50 P5 O52 112.6(13) . . ? O51 P5 O52 105.1(10) . . ? O50 P5 C16 112.7(11) . . ? O51 P5 C16 107.2(10) . . ? O52 P5 C16 107.3(10) . . ? O53 P6 O55 115.7(13) . . ? O53 P6 O54 108.5(11) . . ? O55 P6 O54 108.4(11) . . ? O53 P6 C29 114.0(9) . . ? O55 P6 C29 99.8(8) . . ? O54 P6 C29 110.0(10) . . ? O44 P3 O45 108.9(13) . . ? O44 P3 O46 112.7(12) . . ? O45 P3 O46 106.7(12) . . ? O44 P3 C2 114.5(11) . . ? O45 P3 C2 108.3(10) . . ? O46 P3 C2 105.4(9) . . ? O56 P7 O57 116.1(11) . . ? O56 P7 O58 107.8(12) . . ? O57 P7 O58 104.4(11) . . ? O56 P7 C30 115.9(10) . . ? O57 P7 C30 103.6(9) . . ? O58 P7 C30 108.3(9) . . ? C2 C1 P2 107.0(4) . . ? C2 C1 H1A 110.3 . . ? P2 C1 H1A 110.3 . . ? C2 C1 H1B 110.3 . . ? P2 C1 H1B 110.3 . . ? H1A C1 H1B 108.6 . . ? C1 C2 P3 115.1(4) . . ? C1 C2 H2A 108.5 . . ? P3 C2 H2A 108.5 . . ? C1 C2 H2B 108.5 . . ? P3 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? O42 C3 C5 106.1(8) . . ? O42 C3 C4 104.3(8) . . ? C5 C3 C4 111.7 . . ? O42 C3 H3 111.5 . . ? C5 C3 H3 111.5 . . ? C4 C3 H3 111.5 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O43 C6 C7 110.6(8) . . ? O43 C6 C8 109.4(8) . . ? C7 C6 C8 114.4 . . ? O43 C6 H6 107.4 . . ? C7 C6 H6 107.4 . . ? C8 C6 H6 107.4 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O45 C9 C10 108.8(8) . . ? O45 C9 C11 108.8(8) . . ? C10 C9 C11 113.7 . . ? O45 C9 H9 108.5 . . ? C10 C9 H9 108.5 . . ? C11 C9 H9 108.5 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? O46 C12 C13 108.6(7) . . ? O46 C12 C14 107.5(8) . . ? C13 C12 C14 112.6 . . ? O46 C12 H12 109.4 . . ? C13 C12 H12 109.4 . . ? C14 C12 H12 109.4 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P4 112.1(4) . . ? C16 C15 H15A 109.2 . . ? P4 C15 H15A 109.2 . . ? C16 C15 H15B 109.2 . . ? P4 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C15 C16 P5 117.6(4) . . ? C15 C16 H16A 105.5 . . ? P5 C16 H16A 105.2 . . ? C15 C16 H16B 111.3 . . ? P5 C16 H16B 109.2 . . ? H16A C16 H16B 107.4 . . ? O48 C17 C18 109.3(8) . . ? O48 C17 C19 107.9(8) . . ? C18 C17 C19 111.9 . . ? O48 C17 H17 109.2 . . ? C18 C17 H17 109.2 . . ? C19 C17 H17 109.2 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O49 C20 C22 109.6(9) . . ? O49 C20 C21 110.4(8) . . ? C22 C20 C21 112.1 . . ? O49 C20 H20 108.2 . . ? C22 C20 H20 108.2 . . ? C21 C20 H20 108.2 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O51 C23 C24 112.0(8) . . ? O51 C23 C25 109.7(8) . . ? C24 C23 C25 107.3 . . ? O51 C23 H23 109.3 . . ? C24 C23 H23 109.3 . . ? C25 C23 H23 109.3 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O52 C26 C27 106.2(7) . . ? O52 C26 C28 107.7(8) . . ? C27 C26 C28 111.8 . . ? O52 C26 H26 110.3 . . ? C27 C26 H26 110.3 . . ? C28 C26 H26 110.3 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 P6 116.1(4) . . ? C30 C29 H29A 108.3 . . ? P6 C29 H29A 108.3 . . ? C30 C29 H29B 108.3 . . ? P6 C29 H29B 108.3 . . ? H29A C29 H29B 107.4 . . ? C29 C30 P7 116.7(3) . . ? C29 C30 H30A 108.1 . . ? P7 C30 H30A 108.1 . . ? C29 C30 H30B 108.1 . . ? P7 C30 H30B 108.1 . . ? H30A C30 H30B 107.3 . . ? O54 C31 C33 116.0(8) . . ? O54 C31 C32 113.2(8) . . ? C33 C31 C32 112.6 . . ? O54 C31 H31 104.5 . . ? C33 C31 H31 104.5 . . ? C32 C31 H31 104.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O55 C34 C35 108.4(7) . . ? O55 C34 C36 108.2(8) . . ? C35 C34 C36 112.2 . . ? O55 C34 H34 109.3 . . ? C35 C34 H34 109.3 . . ? C36 C34 H34 109.3 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O57 C37 C39 108.3(7) . . ? O57 C37 C38 106.7(8) . . ? C39 C37 C38 112.6 . . ? O57 C37 H37 109.7 . . ? C39 C37 H37 109.7 . . ? C38 C37 H37 109.7 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C42 C40 C41 113.1 . . ? C42 C40 O58 104.2(7) . . ? C41 C40 O58 104.1(7) . . ? C42 C40 H40 111.6 . . ? C41 C40 H40 111.6 . . ? O58 C40 H40 111.6 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 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 W1 O29 1.65(2) . ? W1 O11 1.82(2) . ? W1 O10 1.83(2) . ? W1 O20 1.86(2) . ? W1 O5 1.90(2) . ? W1 O1 2.44(3) . ? W1 O4' 2.50(3) . ? W2 O30 1.65(2) . ? W2 O6 1.81(2) . ? W2 O21 1.84(2) . ? W2 O12 1.86(2) . ? W2 O5 1.91(2) . ? W2 O3' 2.44(3) . ? W2 O1 2.48(3) . ? W3 O31 1.70(2) . ? W3 O22 1.85(2) . ? W3 O13 1.88(2) . ? W3 O7 1.92(2) . ? W3 O6 1.97(2) . ? W3 O2 2.42(2) . ? W3 O3' 2.45(3) . ? W4 O32 1.65(2) . ? W4 O8 1.87(2) . ? W4 O23 1.88(2) . ? W4 O7 1.89(2) . ? W4 O14 1.92(2) . ? W4 O2' 2.42(3) . ? W4 O2 2.48(3) . ? W5 O33 1.648(18) . ? W5 O24 1.85(2) . ? W5 O9 1.85(2) . ? W5 O15 1.88(2) . ? W5 O8 1.95(2) . ? W5 O3 2.44(2) . ? W5 O2' 2.50(3) . ? W6 O34 1.65(2) . ? W6 O16 1.86(2) . ? W6 O9 1.89(2) . ? W6 O25 1.90(2) . ? W6 O10 1.93(2) . ? W6 O4' 2.43(3) . ? W6 O3 2.45(3) . ? W7 O35 1.69(3) . ? W7 O19 1.89(2) . ? W7 O16 1.90(2) . ? W7 O17 1.92(2) . ? W7 O11 1.96(2) . ? W7 O4' 2.42(3) . ? W7 O4 2.45(3) . ? W8 O36 1.64(2) . ? W8 O18 1.86(2) . ? W8 O13 1.91(2) . ? W8 O17 1.91(2) . ? W8 O12 1.93(2) . ? W8 O3' 2.44(3) . ? W8 O4 2.45(3) . ? W9 O37 1.64(2) . ? W9 O19 1.83(2) . ? W9 O14 1.84(2) . ? W9 O18 1.92(2) . ? W9 O15 1.94(2) . ? W9 O2' 2.43(3) . ? W9 O4 2.46(3) . ? W10 O38 1.68(2) . ? W10 O26 1.83(2) . ? W10 O28 1.83(2) . ? W10 O20 1.88(2) . ? W10 O21 1.95(2) . ? W10 O1 2.43(3) . ? W10 O1' 2.46(3) . ? W11 O39 1.68(2) . ? W11 O26 1.89(2) . ? W11 O27 1.89(2) . ? W11 O23 1.90(2) . ? W11 O22 1.97(2) . ? W11 O2 2.45(3) . ? W11 O1' 2.46(3) . ? W12 O40 1.67(2) . ? W12 O27 1.88(2) . ? W12 O28 1.89(2) . ? W12 O25 1.90(2) . ? W12 O24 1.93(2) . ? W12 O1' 2.44(3) . ? W12 O3 2.45(3) . ? Tb1 O53 2.31(2) . ? Tb1 O47 2.33(2) . ? Tb1 O50 2.36(2) . ? Tb1 O56 2.36(2) . ? Tb1 O41 2.37(2) . ? Tb1 O44 2.40(2) . ? Tb1 O59 2.406(19) . ? Tb1 O60 2.48(2) . ? O1 P1 1.582(10) . ? O2 P1 1.574(10) . ? O3 P1 1.577(10) . ? O4 P1 1.570(10) . ? O1' P1 1.566(10) . ? O2' P1 1.582(10) . ? O3' P1 1.578(10) . ? O4' P1 1.573(10) . ? O41 P2 1.45(2) . ? O42 C3 1.512(16) . ? O42 P2 1.600(19) . ? O43 C6 1.428(15) . ? O43 P2 1.581(19) . ? O44 P3 1.49(2) . ? O45 C9 1.464(15) . ? O45 P3 1.56(2) . ? O46 C12 1.474(16) . ? O46 P3 1.592(19) . ? O47 P4 1.51(2) . ? O48 C17 1.450(16) . ? O48 P4 1.59(2) . ? O49 C20 1.436(16) . ? O49 P4 1.58(2) . ? O50 P5 1.45(2) . ? O51 C23 1.435(9) . ? O51 P5 1.563(19) . ? O52 C26 1.491(15) . ? O52 P5 1.573(18) . ? O53 P6 1.48(2) . ? O54 C31 1.352(15) . ? O54 P6 1.584(17) . ? O55 C34 1.495(15) . ? O55 P6 1.58(2) . ? O56 P7 1.45(2) . ? O57 C37 1.477(15) . ? O57 P7 1.542(17) . ? O58 C40 1.553(15) . ? O58 P7 1.56(2) . ? O59 H59A 0.8578 . ? O59 H59B 0.8569 . ? O60 H60A 0.8610 . ? O60 H60C 0.8588 . ? P2 C1 1.824(11) . ? P4 C15 1.836(12) . ? P5 C16 1.770(12) . ? P6 C29 1.752(12) . ? P3 C2 1.730(12) . ? P7 C30 1.755(11) . ? C1 C2 1.5375(11) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C5 1.5242(11) . ? C3 C4 1.5363(11) . ? C3 H3 0.9800 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.5255(11) . ? C6 C8 1.5260(11) . ? C6 H6 0.9800 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.5234(11) . ? C9 C11 1.5251(10) . ? C9 H9 0.9800 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.5263(10) . ? C12 C14 1.5313(10) . ? C12 H12 0.9800 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.5285(11) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.5272(11) . ? C17 C19 1.5318(11) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C22 1.5236(10) . ? C20 C21 1.5283(11) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C24 1.5287(10) . ? C23 C25 1.5398(11) . ? C23 H23 0.9800 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.5263(11) . ? C26 C28 1.5288(10) . ? C26 H26 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.5387(11) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C33 1.5267(11) . ? C31 C32 1.5314(10) . ? C31 H31 0.9800 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.5244(10) . ? C34 C36 1.5254(10) . ? C34 H34 0.9800 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C39 1.5276(11) . ? C37 C38 1.5304(10) . ? C37 H37 0.9800 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 C42 1.5283(11) . ? C40 C41 1.5286(11) . ? C40 H40 0.9800 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O29 W1 O5 W2 157.4(19) . . . . ? O11 W1 O5 W2 -102(2) . . . . ? O10 W1 O5 W2 -21(4) . . . . ? O20 W1 O5 W2 53(2) . . . . ? O1 W1 O5 W2 -6.1(16) . . . . ? O4' W1 O5 W2 -39(2) . . . . ? O30 W2 O6 W3 -157(2) . . . . ? O21 W2 O6 W3 100(2) . . . . ? O12 W2 O6 W3 -57(2) . . . . ? O5 W2 O6 W3 13(4) . . . . ? O3' W2 O6 W3 4.3(18) . . . . ? O1 W2 O6 W3 36(2) . . . . ? O32 W4 O7 W3 -155(2) . . . . ? O8 W4 O7 W3 28(4) . . . . ? O23 W4 O7 W3 -55(2) . . . . ? O14 W4 O7 W3 99(2) . . . . ? O2' W4 O7 W3 39(2) . . . . ? O2 W4 O7 W3 6.2(17) . . . . ? O32 W4 O8 W5 -161.4(18) . . . . ? O23 W4 O8 W5 97.6(18) . . . . ? O7 W4 O8 W5 16(4) . . . . ? O14 W4 O8 W5 -55.6(19) . . . . ? O2' W4 O8 W5 3.7(16) . . . . ? O2 W4 O8 W5 35.0(19) . . . . ? O33 W5 O9 W6 155(2) . . . . ? O24 W5 O9 W6 54(2) . . . . ? O15 W5 O9 W6 -104(2) . . . . ? O8 W5 O9 W6 -23(4) . . . . ? O3 W5 O9 W6 -7.5(19) . . . . ? O2' W5 O9 W6 -40(2) . . . . ? O34 W6 O9 W5 -156(2) . . . . ? O16 W6 O9 W5 103(2) . . . . ? O25 W6 O9 W5 -55(2) . . . . ? O10 W6 O9 W5 26(4) . . . . ? O4' W6 O9 W5 41(2) . . . . ? O3 W6 O9 W5 7.5(19) . . . . ? O29 W1 O10 W6 154(2) . . . . ? O11 W1 O10 W6 53(2) . . . . ? O20 W1 O10 W6 -101(2) . . . . ? O5 W1 O10 W6 -28(4) . . . . ? O1 W1 O10 W6 -41(2) . . . . ? O4' W1 O10 W6 -7.0(18) . . . . ? O29 W1 O11 W7 -150(2) . . . . ? O10 W1 O11 W7 -48(2) . . . . ? O20 W1 O11 W7 29(4) . . . . ? O5 W1 O11 W7 108(2) . . . . ? O1 W1 O11 W7 44(2) . . . . ? O4' W1 O11 W7 11.2(17) . . . . ? O30 W2 O12 W8 155(2) . . . . ? O6 W2 O12 W8 52(2) . . . . ? O21 W2 O12 W8 -34(4) . . . . ? O5 W2 O12 W8 -106(2) . . . . ? O3' W2 O12 W8 -9.5(17) . . . . ? O1 W2 O12 W8 -42(2) . . . . ? O31 W3 O13 W8 -154.0(19) . . . . ? O22 W3 O13 W8 28(4) . . . . ? O7 W3 O13 W8 105.5(19) . . . . ? O6 W3 O13 W8 -50.9(19) . . . . ? O2 W3 O13 W8 41.2(19) . . . . ? O3' W3 O13 W8 8.7(16) . . . . ? O37 W9 O14 W4 -154(2) . . . . ? O19 W9 O14 W4 24(4) . . . . ? O18 W9 O14 W4 103(2) . . . . ? O15 W9 O14 W4 -53(2) . . . . ? O2' W9 O14 W4 9.9(18) . . . . ? O4 W9 O14 W4 41(2) . . . . ? O33 W5 O15 W9 -154.9(18) . . . . ? O24 W5 O15 W9 28(4) . . . . ? O9 W5 O15 W9 102.3(19) . . . . ? O8 W5 O15 W9 -53.5(19) . . . . ? O3 W5 O15 W9 41.4(19) . . . . ? O2' W5 O15 W9 8.2(16) . . . . ? O34 W6 O16 W7 155.7(19) . . . . ? O9 W6 O16 W7 -103(2) . . . . ? O25 W6 O16 W7 -31(4) . . . . ? O10 W6 O16 W7 50(2) . . . . ? O4' W6 O16 W7 -10.3(17) . . . . ? O3 W6 O16 W7 -43(2) . . . . ? O35 W7 O16 W6 -156(2) . . . . ? O19 W7 O16 W6 101(2) . . . . ? O17 W7 O16 W6 21(4) . . . . ? O11 W7 O16 W6 -50(2) . . . . ? O4' W7 O16 W6 10.4(17) . . . . ? O4 W7 O16 W6 41(2) . . . . ? O36 W8 O18 W9 -155(2) . . . . ? O13 W8 O18 W9 101(2) . . . . ? O17 W8 O18 W9 -56(2) . . . . ? O12 W8 O18 W9 22(4) . . . . ? O3' W8 O18 W9 37(2) . . . . ? O4 W8 O18 W9 5.2(18) . . . . ? O37 W9 O19 W7 -153(2) . . . . ? O14 W9 O19 W7 29(4) . . . . ? O18 W9 O19 W7 -51(2) . . . . ? O15 W9 O19 W7 107(2) . . . . ? O2' W9 O19 W7 42(2) . . . . ? O4 W9 O19 W7 10(2) . . . . ? O35 W7 O19 W9 153(2) . . . . ? O16 W7 O19 W9 -104(2) . . . . ? O17 W7 O19 W9 51(2) . . . . ? O11 W7 O19 W9 -21(4) . . . . ? O4' W7 O19 W9 -42(2) . . . . ? O4 W7 O19 W9 -10(2) . . . . ? O29 W1 O20 W10 -153(2) . . . . ? O11 W1 O20 W10 28(4) . . . . ? O10 W1 O20 W10 106(2) . . . . ? O5 W1 O20 W10 -51(2) . . . . ? O1 W1 O20 W10 11.6(18) . . . . ? O4' W1 O20 W10 44(2) . . . . ? O38 W10 O20 W1 154(2) . . . . ? O26 W10 O20 W1 -25(3) . . . . ? O28 W10 O20 W1 -104(2) . . . . ? O21 W10 O20 W1 50(2) . . . . ? O1 W10 O20 W1 -11.7(18) . . . . ? O1' W10 O20 W1 -43(2) . . . . ? O30 W2 O21 W10 157(2) . . . . ? O6 W2 O21 W10 -99(2) . . . . ? O12 W2 O21 W10 -13(4) . . . . ? O5 W2 O21 W10 58(2) . . . . ? O3' W2 O21 W10 -35(2) . . . . ? O1 W2 O21 W10 -4.3(17) . . . . ? O31 W3 O22 W11 -158.7(18) . . . . ? O13 W3 O22 W11 20(4) . . . . ? O7 W3 O22 W11 -58.6(18) . . . . ? O6 W3 O22 W11 97.8(18) . . . . ? O2 W3 O22 W11 4.8(15) . . . . ? O3' W3 O22 W11 36.8(18) . . . . ? O32 W4 O23 W11 154.7(19) . . . . ? O8 W4 O23 W11 -102(2) . . . . ? O7 W4 O23 W11 57(2) . . . . ? O14 W4 O23 W11 -19(3) . . . . ? O2' W4 O23 W11 -36(2) . . . . ? O2 W4 O23 W11 -5.0(17) . . . . ? O33 W5 O24 W12 -154.1(19) . . . . ? O9 W5 O24 W12 -52(2) . . . . ? O15 W5 O24 W12 23(4) . . . . ? O8 W5 O24 W12 105(2) . . . . ? O3 W5 O24 W12 8.0(17) . . . . ? O2' W5 O24 W12 41(2) . . . . ? O34 W6 O25 W12 155.3(19) . . . . ? O16 W6 O25 W12 -18(4) . . . . ? O9 W6 O25 W12 54.3(19) . . . . ? O10 W6 O25 W12 -98.6(19) . . . . ? O4' W6 O25 W12 -36(2) . . . . ? O3 W6 O25 W12 -5.1(16) . . . . ? O38 W10 O26 W11 146(2) . . . . ? O28 W10 O26 W11 44(2) . . . . ? O20 W10 O26 W11 -35(4) . . . . ? O21 W10 O26 W11 -110(2) . . . . ? O1 W10 O26 W11 -47(2) . . . . ? O1' W10 O26 W11 -14(2) . . . . ? O39 W11 O26 W10 -146(2) . . . . ? O27 W11 O26 W10 -47(2) . . . . ? O23 W11 O26 W10 32(4) . . . . ? O22 W11 O26 W10 110(2) . . . . ? O2 W11 O26 W10 47(2) . . . . ? O1' W11 O26 W10 14(2) . . . . ? O40 W12 O27 W11 -152.9(19) . . . . ? O28 W12 O27 W11 -49.1(19) . . . . ? O25 W12 O27 W11 27(4) . . . . ? O24 W12 O27 W11 103.3(19) . . . . ? O1' W12 O27 W11 9.1(16) . . . . ? O3 W12 O27 W11 41.7(19) . . . . ? O39 W11 O27 W12 152.5(19) . . . . ? O26 W11 O27 W12 47.8(19) . . . . ? O23 W11 O27 W12 -104.3(19) . . . . ? O22 W11 O27 W12 -34(4) . . . . ? O2 W11 O27 W12 -41.5(19) . . . . ? O1' W11 O27 W12 -9.1(16) . . . . ? O38 W10 O28 W12 -151(2) . . . . ? O26 W10 O28 W12 -46(2) . . . . ? O20 W10 O28 W12 104(2) . . . . ? O21 W10 O28 W12 28(4) . . . . ? O1 W10 O28 W12 43(2) . . . . ? O1' W10 O28 W12 11(2) . . . . ? O40 W12 O28 W10 151(2) . . . . ? O27 W12 O28 W10 50(2) . . . . ? O25 W12 O28 W10 -107(2) . . . . ? O24 W12 O28 W10 -31(4) . . . . ? O1' W12 O28 W10 -11(2) . . . . ? O3 W12 O28 W10 -43(2) . . . . ? W12 O1' P1 O4' 60(2) . . . . ? W11 O1' P1 O4' 179.5(17) . . . . ? W10 O1' P1 O4' -61(2) . . . . ? W12 O1' P1 O3' -179.7(18) . . . . ? W11 O1' P1 O3' -60(2) . . . . ? W10 O1' P1 O3' 60(2) . . . . ? W12 O1' P1 O2' -61(2) . . . . ? W11 O1' P1 O2' 59(2) . . . . ? W10 O1' P1 O2' 178.2(17) . . . . ? W8 O4 P1 O2 -58.3(19) . . . . ? W7 O4 P1 O2 180.0(17) . . . . ? W9 O4 P1 O2 60.0(19) . . . . ? W8 O4 P1 O3 -178.8(16) . . . . ? W7 O4 P1 O3 60(2) . . . . ? W9 O4 P1 O3 -60.4(19) . . . . ? W8 O4 P1 O1 61.7(19) . . . . ? W7 O4 P1 O1 -60(2) . . . . ? W9 O4 P1 O1 -180.0(16) . . . . ? W7 O4' P1 O1' 179.5(18) . . . . ? W6 O4' P1 O1' -56(2) . . . . ? W1 O4' P1 O1' 60.5(19) . . . . ? W7 O4' P1 O3' 59(2) . . . . ? W6 O4' P1 O3' -176.9(18) . . . . ? W1 O4' P1 O3' -60.3(19) . . . . ? W7 O4' P1 O2' -59(2) . . . . ? W6 O4' P1 O2' 65(2) . . . . ? W1 O4' P1 O2' -178.3(17) . . . . ? W3 O2 P1 O4 58(2) . . . . ? W11 O2 P1 O4 180.0(16) . . . . ? W4 O2 P1 O4 -62.6(19) . . . . ? W3 O2 P1 O3 178.1(17) . . . . ? W11 O2 P1 O3 -59.7(19) . . . . ? W4 O2 P1 O3 57.8(19) . . . . ? W3 O2 P1 O1 -63(2) . . . . ? W11 O2 P1 O1 59.4(19) . . . . ? W4 O2 P1 O1 176.8(16) . . . . ? W5 O3 P1 O4 60(2) . . . . ? W12 O3 P1 O4 -178.9(17) . . . . ? W6 O3 P1 O4 -60.6(19) . . . . ? W5 O3 P1 O2 -61(2) . . . . ? W12 O3 P1 O2 60.4(19) . . . . ? W6 O3 P1 O2 178.7(16) . . . . ? W5 O3 P1 O1 179.7(17) . . . . ? W12 O3 P1 O1 -58.7(19) . . . . ? W6 O3 P1 O1 59.6(19) . . . . ? W2 O3' P1 O1' -58(2) . . . . ? W8 O3' P1 O1' -179.9(18) . . . . ? W3 O3' P1 O1' 62(2) . . . . ? W2 O3' P1 O4' 63(2) . . . . ? W8 O3' P1 O4' -59(2) . . . . ? W3 O3' P1 O4' -176.4(17) . . . . ? W2 O3' P1 O2' -178.1(18) . . . . ? W8 O3' P1 O2' 60(2) . . . . ? W3 O3' P1 O2' -58(2) . . . . ? W10 O1 P1 O4 179.6(17) . . . . ? W1 O1 P1 O4 56(2) . . . . ? W2 O1 P1 O4 -61.0(19) . . . . ? W10 O1 P1 O2 -60(2) . . . . ? W1 O1 P1 O2 176.8(17) . . . . ? W2 O1 P1 O2 59.6(19) . . . . ? W10 O1 P1 O3 60(2) . . . . ? W1 O1 P1 O3 -63.6(19) . . . . ? W2 O1 P1 O3 179.1(16) . . . . ? W4 O2' P1 O1' -56(2) . . . . ? W9 O2' P1 O1' 177.7(18) . . . . ? W5 O2' P1 O1' 61.5(19) . . . . ? W4 O2' P1 O4' -178.0(18) . . . . ? W9 O2' P1 O4' 56(2) . . . . ? W5 O2' P1 O4' -60.1(19) . . . . ? W4 O2' P1 O3' 63(2) . . . . ? W9 O2' P1 O3' -63(2) . . . . ? W5 O2' P1 O3' -178.8(17) . . . . ? Tb1 O41 P2 O43 156(2) . . . . ? Tb1 O41 P2 O42 -80(3) . . . . ? Tb1 O41 P2 C1 37(3) . . . . ? C6 O43 P2 O41 -165.0(17) . . . . ? C6 O43 P2 O42 69.1(19) . . . . ? C6 O43 P2 C1 -41.7(18) . . . . ? C3 O42 P2 O41 -64(2) . . . . ? C3 O42 P2 O43 56(2) . . . . ? C3 O42 P2 C1 171.6(15) . . . . ? Tb1 O47 P4 O49 -118(2) . . . . ? Tb1 O47 P4 O48 120(2) . . . . ? Tb1 O47 P4 C15 4(3) . . . . ? C20 O49 P4 O47 -19(2) . . . . ? C20 O49 P4 O48 101.4(17) . . . . ? C20 O49 P4 C15 -147.4(14) . . . . ? C17 O48 P4 O47 142.6(15) . . . . ? C17 O48 P4 O49 18(2) . . . . ? C17 O48 P4 C15 -93.7(16) . . . . ? Tb1 O50 P5 O51 166(3) . . . . ? Tb1 O50 P5 O52 -76(4) . . . . ? Tb1 O50 P5 C16 45(4) . . . . ? C23 O51 P5 O50 -56(2) . . . . ? C23 O51 P5 O52 -178.5(19) . . . . ? C23 O51 P5 C16 68(2) . . . . ? C26 O52 P5 O50 175.8(15) . . . . ? C26 O52 P5 O51 -62.7(19) . . . . ? C26 O52 P5 C16 51.2(17) . . . . ? Tb1 O53 P6 O55 -129(3) . . . . ? Tb1 O53 P6 O54 109(3) . . . . ? Tb1 O53 P6 C29 -14(3) . . . . ? C34 O55 P6 O53 -68.2(19) . . . . ? C34 O55 P6 O54 54(2) . . . . ? C34 O55 P6 C29 168.9(14) . . . . ? C31 O54 P6 O53 -173(2) . . . . ? C31 O54 P6 O55 60(3) . . . . ? C31 O54 P6 C29 -48(2) . . . . ? Tb1 O44 P3 O45 136(2) . . . . ? Tb1 O44 P3 O46 -106(3) . . . . ? Tb1 O44 P3 C2 14(3) . . . . ? C9 O45 P3 O44 -175.1(14) . . . . ? C9 O45 P3 O46 63.1(17) . . . . ? C9 O45 P3 C2 -50.0(15) . . . . ? C12 O46 P3 O44 -53(2) . . . . ? C12 O46 P3 O45 66.4(17) . . . . ? C12 O46 P3 C2 -178.6(13) . . . . ? Tb1 O56 P7 O57 154(3) . . . . ? Tb1 O56 P7 O58 -90(3) . . . . ? Tb1 O56 P7 C30 32(4) . . . . ? C37 O57 P7 O56 36(2) . . . . ? C37 O57 P7 O58 -82.1(16) . . . . ? C37 O57 P7 C30 164.7(12) . . . . ? C40 O58 P7 O56 -176.6(13) . . . . ? C40 O58 P7 O57 -52.6(15) . . . . ? C40 O58 P7 C30 57.3(14) . . . . ? O41 P2 C1 C2 48.4(12) . . . . ? O43 P2 C1 C2 -69.0(8) . . . . ? O42 P2 C1 C2 172.5(9) . . . . ? P2 C1 C2 P3 -101.9(5) . . . . ? O44 P3 C2 C1 61.1(11) . . . . ? O45 P3 C2 C1 -60.6(9) . . . . ? O46 P3 C2 C1 -174.4(8) . . . . ? P2 O42 C3 C5 74.2(18) . . . . ? P2 O42 C3 C4 -167.7(15) . . . . ? P2 O43 C6 C7 -77.0(17) . . . . ? P2 O43 C6 C8 156.2(13) . . . . ? P3 O45 C9 C10 130.9(12) . . . . ? P3 O45 C9 C11 -104.7(13) . . . . ? P3 O46 C12 C13 82.9(15) . . . . ? P3 O46 C12 C14 -155.0(12) . . . . ? O47 P4 C15 C16 -71.3(11) . . . . ? O49 P4 C15 C16 55.4(9) . . . . ? O48 P4 C15 C16 171.2(8) . . . . ? P4 C15 C16 P5 88.3(6) . . . . ? O50 P5 C16 C15 -52.6(12) . . . . ? O51 P5 C16 C15 -175.6(7) . . . . ? O52 P5 C16 C15 71.9(9) . . . . ? P4 O48 C17 C18 78.7(16) . . . . ? P4 O48 C17 C19 -159.3(12) . . . . ? P4 O49 C20 C22 124.4(13) . . . . ? P4 O49 C20 C21 -111.7(14) . . . . ? P5 O51 C23 C24 9(2) . . . . ? P5 O51 C23 C25 128.2(18) . . . . ? P5 O52 C26 C27 -143.4(13) . . . . ? P5 O52 C26 C28 96.8(15) . . . . ? O53 P6 C29 C30 -61.2(11) . . . . ? O55 P6 C29 C30 62.9(8) . . . . ? O54 P6 C29 C30 176.7(7) . . . . ? P6 C29 C30 P7 86.9(6) . . . . ? O56 P7 C30 C29 -52.8(11) . . . . ? O57 P7 C30 C29 178.8(7) . . . . ? O58 P7 C30 C29 68.4(9) . . . . ? P6 O54 C31 C33 -38(3) . . . . ? P6 O54 C31 C32 -170.8(17) . . . . ? P6 O55 C34 C35 -46.6(18) . . . . ? P6 O55 C34 C36 75.3(16) . . . . ? P7 O57 C37 C39 139.5(12) . . . . ? P7 O57 C37 C38 -99.1(14) . . . . ? P7 O58 C40 C42 -113.9(11) . . . . ? P7 O58 C40 C41 127.3(11) . . . . ?