#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:46:11 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296485 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249341.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_7249341 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 Sm W12' _chemical_formula_weight 4138.55 _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 79.4840(10) _cell_angle_beta 83.225(2) _cell_angle_gamma 89.199(3) _cell_formula_units_Z 2 _cell_length_a 15.8105(16) _cell_length_b 16.1724(17) _cell_length_c 21.118(2) _cell_measurement_reflns_used 5384 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.166 _cell_measurement_theta_min 2.743 _cell_volume 5271.8(9) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.975 _diffrn_measured_fraction_theta_max 0.975 _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 0.1483 _diffrn_reflns_av_unetI/netI 0.1525 _diffrn_reflns_Laue_measured_fraction_full 0.975 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 26159 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 25.020 _diffrn_reflns_theta_max 25.020 _diffrn_reflns_theta_min 1.887 _exptl_absorpt_coefficient_mu 13.770 _exptl_absorpt_correction_T_max 0.3127 _exptl_absorpt_correction_T_min 0.1601 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_density_diffrn 2.607 _exptl_crystal_F_000 3774 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.110 _refine_diff_density_max 5.479 _refine_diff_density_min -5.571 _refine_diff_density_rms 0.638 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1060 _refine_ls_number_reflns 18150 _refine_ls_number_restraints 4412 _refine_ls_restrained_S_all 0.951 _refine_ls_R_factor_all 0.1814 _refine_ls_R_factor_gt 0.1095 _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^)+(0.0520P)^2^+986.3459P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2415 _refine_ls_wR_factor_ref 0.2724 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9534 _reflns_number_total 18150 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00851k21.cif _cod_data_source_block 221122f_sq _cod_depositor_comments 'Adding full bibliography for 7249339--7249349.cif.' _cod_original_cell_volume 5271.9(9) _cod_database_code 7249341 _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 0.160 _shelx_estimated_absorpt_t_max 0.313 _shelx_res_file ; TITL 221122f in P-1 221122f_sq.res created by SHELXL-2019/2 at 15:30:47 on 01-Mar-2023 CELL 0.71073 15.8105 16.1724 21.1184 79.484 83.225 89.199 ZERR 2.00 0.0016 0.0017 0.0021 0.001 0.002 0.003 LATT 1 SFAC C H O P Sm W UNIT 84 200 120 14 2 24 Omit -2 -1 1 omit -3 3 4 omit -1 4 2 omit -1 -2 6 omit -1 -1 2 omit -2 11 21 omit -3 3 3 omit -3 4 4 omit -1 -6 11 omit 17 -7 5 omit 0 2 2 omit 12 -7 15 omit 16 7 12 omit -1 3 1 omit -7 -14 8 omit 2 -7 2 omit 6 4 13 omit 0 1 3 omit -8 -11 13 omit -2 -9 12 omit 0 2 3 omit -1 -4 8 omit -7 6 5 omit -13 9 11 omit 17 2 7 omit 16 -6 2 omit -10 9 3 omit -7 5 4 omit -2 -8 11 omit -7 -15 7 omit 17 -8 1 omit -8 -4 18 omit 15 -9 9 omit -5 -5 5 omit 15 -7 1 omit -6 -3 2 omit 1 0 3 omit -14 9 0 omit 11 -12 10 omit 2 -1 2 omit -6 -15 8 omit 2 0 6 omit 15 -7 3 omit 0 -3 4 omit -1 -1 6 omit -2 -6 11 omit 0 -6 4 omit 15 -6 1 omit 1 -2 2 omit -1 -2 4 OMIT -1.00 50.04 L.S. 24 0 134 ACTA BOND $h FMAP 2 PLAN 20 CONF SIZE 0.21 0.15 0.11 dfix 3.25 0.02 c13 c35 c16 c26 c33 c35 dfix 2.16 0.01 h33b h35c dfix 2.16 0.01 h16a h24a h22b h24a h13c h35b h13c h35c h16a h24c 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 o30 o37 o39 o40 o59 HTAB BIND O7 W4 FREE O23 C12 ABIN WGHT 0.052000 986.345947 FVAR 0.03228 0.47027 W1 6 0.114504 0.410414 0.330069 11.00000 0.03208 0.03057 = 0.03284 -0.01455 -0.00291 -0.00391 W2 6 0.237503 0.261956 0.428019 11.00000 0.04535 0.04754 = 0.01901 -0.01111 -0.00405 -0.01663 W3 6 0.301579 0.070642 0.376736 11.00000 0.03110 0.04325 = 0.02267 -0.00387 -0.00055 0.00505 W4 6 0.233733 0.022096 0.232007 11.00000 0.02534 0.03454 = 0.03300 -0.01535 0.00160 0.00307 W5 6 0.110628 0.169256 0.135350 11.00000 0.03554 0.03814 = 0.01461 -0.00933 0.00214 -0.01021 W6 6 0.048451 0.362226 0.185803 11.00000 0.03089 0.03491 = 0.02126 -0.00145 0.00492 0.00410 W7 6 0.265246 0.409321 0.191491 11.00000 0.02864 0.03534 = 0.02957 -0.00297 0.00661 -0.01917 W8 6 0.391465 0.263877 0.290417 11.00000 0.01546 0.05487 = 0.03763 -0.01537 0.00615 -0.01667 W9 6 0.327962 0.214300 0.144995 11.00000 0.01814 0.05414 = 0.01955 -0.00787 0.01212 -0.00643 W10 6 0.018737 0.218198 0.418444 11.00000 0.02230 0.04451 = 0.01696 -0.00956 0.01019 -0.00667 W11 6 0.082070 0.024555 0.371337 11.00000 0.02477 0.03004 = 0.02306 -0.00195 0.00394 -0.00989 W12 6 -0.043010 0.167528 0.273825 11.00000 0.01071 0.03853 = 0.02939 -0.01310 0.00891 -0.01088 SM1 5 0.679923 0.714007 0.268338 11.00000 0.01564 0.03126 = 0.01925 -0.01110 0.00553 -0.00459 PART 1 O1 3 0.146765 0.260990 0.341204 21.00000 0.03171 0.04354 = 0.02610 -0.00739 0.00032 -0.00703 O2 3 0.190378 0.120280 0.306507 21.00000 0.03164 0.04363 = 0.02696 -0.00689 0.00499 -0.00347 O3 3 0.100993 0.225406 0.235831 21.00000 0.03128 0.04199 = 0.02514 -0.00699 0.00521 -0.00476 O4 3 0.258419 0.259011 0.242292 21.00000 0.02858 0.04451 = 0.02710 -0.00668 0.00457 -0.00837 PART 2 O1' 3 0.090659 0.174115 0.321908 -21.00000 0.02806 0.04120 = 0.02491 -0.00659 0.00276 -0.00790 O2' 3 0.200413 0.170222 0.222657 -21.00000 0.02939 0.04301 = 0.02587 -0.00869 0.00135 -0.00669 O3' 3 0.248371 0.209301 0.325804 -21.00000 0.03186 0.04473 = 0.02573 -0.00636 0.00467 -0.00508 O4' 3 0.157336 0.312285 0.255118 -21.00000 0.03152 0.04301 = 0.02658 -0.00761 0.00553 -0.00554 PART 0 O5 3 0.196131 0.362977 0.388543 11.00000 0.03618 0.04887 = 0.03434 -0.00422 -0.00082 -0.00713 O6 3 0.272124 0.147528 0.436638 11.00000 0.03904 0.04911 = 0.03149 -0.00937 0.00816 -0.00198 O7 3 0.297151 0.025209 0.301619 11.00000 0.03711 0.05123 = 0.03202 -0.00515 0.00030 -0.00348 O8 3 0.152420 0.063247 0.174398 11.00000 0.03418 0.04643 = 0.03424 -0.00407 -0.00117 -0.00431 O9 3 0.075045 0.285565 0.130255 11.00000 0.03733 0.04375 = 0.03096 -0.00678 0.01172 -0.00158 O10 3 0.053204 0.408964 0.260785 11.00000 0.03905 0.04998 = 0.03169 -0.00477 0.00227 -0.00648 O11 3 0.207181 0.442619 0.270231 11.00000 0.03591 0.04788 = 0.02991 -0.00729 0.00000 -0.00770 O12 3 0.339217 0.289236 0.371987 11.00000 0.03639 0.04621 = 0.03127 -0.00530 0.00575 -0.00462 O13 3 0.383964 0.145345 0.331205 11.00000 0.03596 0.05237 = 0.03314 -0.00208 0.00731 -0.00442 O14 3 0.316173 0.097586 0.178530 11.00000 0.03240 0.05206 = 0.03549 -0.00070 -0.00061 -0.00699 O15 3 0.223671 0.205681 0.104989 11.00000 0.02875 0.04395 = 0.03371 -0.00247 0.01042 -0.00981 O16 3 0.157207 0.409473 0.158296 11.00000 0.03345 0.04427 = 0.03085 -0.00693 0.01519 -0.00773 O17 3 0.343862 0.363688 0.250010 11.00000 0.03806 0.04896 = 0.03425 -0.00722 0.00092 -0.00324 O18 3 0.386134 0.222289 0.214992 11.00000 0.03498 0.05289 = 0.03153 -0.00411 0.00126 -0.00677 O19 3 0.303778 0.334969 0.137941 11.00000 0.03517 0.05037 = 0.03055 -0.01092 0.00366 -0.00174 O20 3 0.031493 0.338543 0.379415 11.00000 0.03482 0.05035 = 0.03360 -0.00246 -0.00447 -0.00698 O21 3 0.124048 0.229712 0.457041 11.00000 0.02931 0.04414 = 0.03228 -0.00103 0.00735 -0.01084 O22 3 0.188768 0.029610 0.402168 11.00000 0.03254 0.04342 = 0.02970 -0.00717 0.01223 -0.00481 O23 3 0.139838 -0.004602 0.291506 11.00000 0.03364 0.04642 = 0.02599 -0.00841 -0.00115 -0.00727 O24 3 0.012117 0.141568 0.192262 11.00000 0.03399 0.03998 = 0.02902 -0.00699 0.00635 -0.00473 O25 3 -0.032889 0.285688 0.230476 11.00000 0.03418 0.04748 = 0.02980 -0.00221 0.00952 -0.00143 O26 3 0.036527 0.096301 0.427418 11.00000 0.03564 0.04636 = 0.02992 -0.00881 0.00376 -0.00341 O27 3 -0.010292 0.061103 0.319521 11.00000 0.03963 0.04382 = 0.02945 -0.00756 -0.00170 0.00003 O28 3 -0.054236 0.204455 0.355251 11.00000 0.03755 0.04684 = 0.03268 -0.00468 -0.00649 -0.00113 O29 3 0.085290 0.503360 0.354053 11.00000 0.04911 0.04258 = 0.06355 -0.02740 0.00287 -0.00462 O30 3 0.265072 0.282911 0.496090 11.00000 0.04372 0.04827 = 0.02270 -0.00764 -0.00044 -0.00751 O31 3 0.357057 0.001932 0.423184 11.00000 0.04267 0.06014 = 0.02993 0.00822 0.01625 0.00262 O32 3 0.265363 -0.069174 0.212422 11.00000 0.05257 0.04298 = 0.06463 -0.02159 0.00171 0.01319 O33 3 0.081621 0.153474 0.067094 11.00000 0.01244 0.05703 = 0.01828 0.00331 0.00858 -0.00842 O34 3 -0.015062 0.427057 0.139759 11.00000 0.02770 0.04633 = 0.02609 0.00471 0.00340 0.01110 O35 3 0.310592 0.496116 0.150163 11.00000 0.06184 0.07755 = 0.03480 -0.00324 0.00550 -0.02226 O36 3 0.488752 0.286051 0.294323 11.00000 0.01388 0.06344 = 0.05926 -0.00979 -0.00559 -0.00300 O37 3 0.391970 0.218176 0.084240 11.00000 0.01953 0.04834 = 0.03805 0.02297 0.00443 0.01551 O38 3 -0.049647 0.218473 0.480605 11.00000 0.03444 0.05152 = 0.02930 0.02490 0.01099 0.00947 O39 3 0.047705 -0.067431 0.411372 11.00000 0.05758 0.05561 = 0.03110 -0.00656 0.00631 -0.02174 O40 3 -0.138891 0.148140 0.268696 11.00000 0.01769 0.03682 = 0.05106 0.00872 -0.00750 -0.01351 O41 3 0.695897 0.818357 0.171806 11.00000 0.03133 0.04865 = 0.03793 -0.02107 0.00623 -0.00209 O42 3 0.828998 0.891554 0.109542 11.00000 0.04020 0.05966 = 0.05002 -0.01568 0.00809 -0.00936 O43 3 0.683468 0.908748 0.073019 11.00000 0.04534 0.05672 = 0.04211 -0.01757 0.00304 -0.00507 O44 3 0.700464 0.625394 0.187186 11.00000 0.03567 0.05019 = 0.03662 -0.01927 0.00448 -0.00826 O45 3 0.779034 0.565348 0.097353 11.00000 0.04075 0.05505 = 0.03812 -0.01932 0.01179 -0.00610 O46 3 0.623331 0.563505 0.104310 11.00000 0.04372 0.06067 = 0.04421 -0.02042 0.00037 -0.00645 O47 3 0.828835 0.719441 0.240659 11.00000 0.02894 0.04694 = 0.04408 -0.02275 0.00611 -0.00675 O48 3 0.955357 0.702619 0.161686 11.00000 0.03526 0.06109 = 0.05265 -0.01723 0.01398 -0.00933 O49 3 0.976088 0.685748 0.278115 11.00000 0.04110 0.05634 = 0.05582 -0.02370 0.00210 -0.01057 O50 3 0.718019 0.582406 0.326473 11.00000 0.03275 0.04314 = 0.04124 -0.01698 0.00528 -0.00814 O51 3 0.762852 0.456091 0.409821 11.00000 0.04614 0.04889 = 0.04841 -0.01501 0.00335 -0.00489 O52 3 0.726091 0.440194 0.302884 11.00000 0.04075 0.04805 = 0.04605 -0.01859 -0.00419 -0.00819 O53 3 0.546903 0.710834 0.230102 11.00000 0.02985 0.04785 = 0.03499 -0.02172 0.00457 -0.00486 O54 3 0.461702 0.734332 0.130256 11.00000 0.03725 0.06043 = 0.04567 -0.02488 0.00423 -0.01165 O55 3 0.383644 0.729588 0.241077 11.00000 0.03518 0.05638 = 0.04759 -0.02727 0.00309 -0.00782 O56 3 0.616296 0.840794 0.293349 11.00000 0.02948 0.04859 = 0.03460 -0.02095 0.00140 -0.00057 O57 3 0.529737 0.951767 0.342438 11.00000 0.03599 0.05236 = 0.04148 -0.02693 -0.00056 0.00463 O58 3 0.607836 0.985774 0.229258 11.00000 0.03321 0.05099 = 0.04287 -0.02145 0.00219 -0.00378 O59 3 0.745756 0.751424 0.362425 11.00000 0.03039 0.05309 = 0.03112 -0.02128 0.00669 0.00538 AFIX 3 H59A 2 0.720596 0.730064 0.400115 11.00000 -1.20000 H59B 2 0.797135 0.735124 0.353665 11.00000 -1.20000 AFIX 0 O60 3 0.576649 0.664197 0.369769 11.00000 0.04131 0.05930 = 0.05195 -0.01417 0.01600 -0.00366 AFIX 3 H60A 2 0.531589 0.645038 0.357839 11.00000 -1.50000 H60C 2 0.563609 0.707098 0.387499 11.00000 -1.50000 AFIX 0 P1 4 0.174079 0.216556 0.281493 11.00000 0.01380 0.02321 = 0.00610 -0.00493 0.00262 -0.00568 P2 4 0.747998 0.850257 0.108280 11.00000 0.03623 0.04830 = 0.03481 -0.01546 0.00691 -0.01447 P4 4 0.911370 0.673175 0.230687 11.00000 0.02251 0.04583 = 0.04212 -0.01783 0.01164 -0.01102 P5 4 0.767068 0.501693 0.338409 11.00000 0.03326 0.03856 = 0.03527 -0.01963 0.00442 -0.00460 P6 4 0.470443 0.748557 0.201211 11.00000 0.02328 0.04298 = 0.03473 -0.01777 -0.00053 -0.01150 P3 4 0.698179 0.615152 0.117674 11.00000 0.03253 0.04678 = 0.02988 -0.01899 0.00461 -0.00743 P7 4 0.559890 0.914947 0.281291 11.00000 0.02144 0.04448 = 0.03190 -0.02676 0.00203 -0.00173 AFIX 9 C1 1 0.781283 0.760582 0.067109 11.00000 0.04055 0.05632 = 0.03966 -0.01528 0.01018 -0.00865 AFIX 23 H1A 2 0.807908 0.781791 0.023481 11.00000 -1.20000 H1B 2 0.822622 0.726725 0.090623 11.00000 -1.20000 AFIX 5 C2 1 0.703711 0.706438 0.064335 11.00000 0.03692 0.05361 = 0.03727 -0.01944 0.00747 -0.00139 AFIX 23 H2A 2 0.705317 0.694301 0.020894 11.00000 -1.20000 H2B 2 0.652485 0.738325 0.072698 11.00000 -1.20000 AFIX 5 C3 1 0.851090 0.970468 0.138837 11.00000 0.04910 0.06678 = 0.05957 -0.01319 0.00550 -0.01123 AFIX 13 H3 2 0.818355 1.020450 0.123308 11.00000 -1.20000 AFIX 5 C4 1 0.946630 0.980257 0.115960 11.00000 0.07711 0.10243 = 0.09363 -0.00313 0.02262 -0.02521 AFIX 33 H4A 2 0.955025 0.999478 0.069877 11.00000 -1.50000 H4B 2 0.970724 1.020445 0.137169 11.00000 -1.50000 H4C 2 0.974013 0.926982 0.126497 11.00000 -1.50000 AFIX 5 C5 1 0.833476 0.939930 0.212024 11.00000 0.05155 0.07575 = 0.06865 -0.01916 0.00158 -0.01916 AFIX 33 H5A 2 0.773120 0.934609 0.224405 11.00000 -1.50000 H5B 2 0.859765 0.886265 0.223491 11.00000 -1.50000 H5C 2 0.856476 0.979728 0.234164 11.00000 -1.50000 AFIX 5 C6 1 0.693370 0.935109 0.003436 11.00000 0.04785 0.05922 = 0.04447 -0.01737 0.00515 -0.00549 AFIX 13 H6 2 0.713229 0.887604 -0.017133 11.00000 -1.20000 AFIX 5 C7 1 0.760573 1.005074 -0.013224 11.00000 0.06696 0.07104 = 0.04710 -0.01714 0.00868 0.00291 AFIX 33 H7A 2 0.768805 1.024180 -0.059323 11.00000 -1.50000 H7B 2 0.741828 1.051068 0.007801 11.00000 -1.50000 H7C 2 0.813321 0.983948 0.001378 11.00000 -1.50000 AFIX 5 C8 1 0.607075 0.964082 -0.017855 11.00000 0.07758 0.09046 = 0.05551 -0.02183 -0.01162 0.00902 AFIX 33 H8A 2 0.612866 0.981785 -0.064098 11.00000 -1.50000 H8B 2 0.566843 0.918426 -0.005469 11.00000 -1.50000 H8C 2 0.587281 1.010244 0.002619 11.00000 -1.50000 AFIX 5 C9 1 0.806293 0.542593 0.033132 11.00000 0.04419 0.06154 = 0.04138 -0.01884 0.00557 -0.00374 AFIX 13 H9 2 0.768423 0.568069 0.001540 11.00000 -1.20000 AFIX 5 C10 1 0.897447 0.575828 0.012084 11.00000 0.05102 0.07368 = 0.05502 -0.00576 0.01705 0.00897 AFIX 33 H10A 2 0.917384 0.562233 -0.029486 11.00000 -1.50000 H10B 2 0.898242 0.635755 0.009166 11.00000 -1.50000 H10C 2 0.933839 0.550322 0.043380 11.00000 -1.50000 AFIX 5 C11 1 0.802965 0.446413 0.041673 11.00000 0.07094 0.08282 = 0.07120 -0.01049 0.00913 -0.00091 AFIX 33 H11A 2 0.820338 0.429747 0.000759 11.00000 -1.50000 H11B 2 0.840618 0.422311 0.072467 11.00000 -1.50000 H11C 2 0.745855 0.426982 0.057138 11.00000 -1.50000 AFIX 5 C12 1 0.565554 0.496199 0.152056 11.00000 0.04900 0.06277 = 0.05344 -0.01482 0.00222 -0.01277 AFIX 13 H12 2 0.594133 0.467267 0.188508 11.00000 -1.20000 AFIX 5 C13 1 0.490894 0.551244 0.172881 11.00000 0.06288 0.08255 = 0.06582 -0.01077 0.01031 -0.00981 AFIX 33 H13A 2 0.449655 0.516913 0.203014 11.00000 -1.50000 H13B 2 0.511725 0.594142 0.193172 11.00000 -1.50000 H13C 2 0.464748 0.577001 0.135442 11.00000 -1.50000 AFIX 5 C14 1 0.538577 0.436933 0.109024 11.00000 0.07675 0.09305 = 0.07188 -0.00941 0.00281 0.00126 AFIX 33 H14A 2 0.502480 0.393221 0.134956 11.00000 -1.50000 H14B 2 0.508096 0.468050 0.075811 11.00000 -1.50000 H14C 2 0.588252 0.412392 0.089342 11.00000 -1.50000 AFIX 5 C15 1 0.906811 0.562001 0.240391 11.00000 0.03670 0.05206 = 0.04675 -0.02022 0.00640 -0.00780 AFIX 23 H15A 2 0.862223 0.547620 0.216351 11.00000 -1.20000 H15B 2 0.960226 0.543266 0.220262 11.00000 -1.20000 AFIX 5 C16 1 0.890765 0.511671 0.309373 11.00000 0.03699 0.04955 = 0.04822 -0.01907 0.00427 -0.00955 AFIX 3 H16A 2 0.914373 0.544955 0.336965 11.00000 -1.20000 H16B 2 0.919443 0.457890 0.314689 11.00000 -1.20000 AFIX 5 C17 1 1.051295 0.725978 0.133654 11.00000 0.03957 0.06528 = 0.05768 -0.01693 0.01378 -0.00702 AFIX 13 H17 2 1.082518 0.748227 0.164393 11.00000 -1.20000 AFIX 5 C18 1 1.088444 0.643632 0.117219 11.00000 0.05640 0.07489 = 0.07966 -0.00700 0.02867 -0.01533 AFIX 33 H18A 2 1.093638 0.604449 0.156579 11.00000 -1.50000 H18B 2 1.051411 0.620439 0.091936 11.00000 -1.50000 H18C 2 1.143607 0.654304 0.092824 11.00000 -1.50000 AFIX 5 C19 1 1.041620 0.790853 0.072550 11.00000 0.07187 0.08613 = 0.08387 0.00206 0.02924 -0.02167 AFIX 33 H19A 2 1.018206 0.841619 0.084614 11.00000 -1.50000 H19B 2 1.096386 0.802771 0.047776 11.00000 -1.50000 H19C 2 1.004191 0.768906 0.046888 11.00000 -1.50000 AFIX 5 C20 1 0.979812 0.750176 0.320002 11.00000 0.03665 0.05645 = 0.05385 -0.02508 0.01367 -0.00148 AFIX 13 H20 2 0.930427 0.787291 0.316234 11.00000 -1.20000 AFIX 5 C21 1 1.061951 0.801098 0.296421 11.00000 0.06973 0.07004 = 0.09287 -0.02853 0.00848 -0.01750 AFIX 33 H21A 2 1.066225 0.843285 0.322534 11.00000 -1.50000 H21B 2 1.110010 0.764302 0.299968 11.00000 -1.50000 H21C 2 1.061163 0.827661 0.251963 11.00000 -1.50000 AFIX 0 C22 1 0.978263 0.703047 0.389803 11.00000 0.06899 0.07925 = 0.07966 -0.01675 0.00072 0.00273 AFIX 137 H22A 2 0.981830 0.643680 0.390069 11.00000 -1.50000 H22B 2 0.926186 0.715033 0.414651 11.00000 -1.50000 H22C 2 1.025800 0.720827 0.408528 11.00000 -1.50000 AFIX 9 C23 1 0.793190 0.494415 0.462914 11.00000 0.04247 0.04910 = 0.04509 -0.01856 0.00010 -0.01080 AFIX 13 H23 2 0.838734 0.460849 0.482426 11.00000 -1.20000 AFIX 0 C24 1 0.824842 0.583242 0.431892 11.00000 0.07071 0.07605 = 0.07664 -0.01238 -0.00089 -0.00518 AFIX 137 H24A 2 0.885851 0.585219 0.429069 11.00000 -1.50000 H24B 2 0.800929 0.622528 0.457963 11.00000 -1.50000 H24C 2 0.807600 0.597695 0.389187 11.00000 -1.50000 AFIX 9 C25 1 0.715176 0.496925 0.512892 11.00000 0.05488 0.06682 = 0.06182 -0.01892 0.01209 -0.01743 AFIX 33 H25A 2 0.731003 0.521018 0.548154 11.00000 -1.50000 H25B 2 0.671710 0.530521 0.492807 11.00000 -1.50000 H25C 2 0.693897 0.440811 0.529051 11.00000 -1.50000 AFIX 5 C26 1 0.764172 0.355598 0.301316 11.00000 0.03980 0.04749 = 0.04945 -0.02031 -0.00222 -0.00308 AFIX 13 H26 2 0.822666 0.354400 0.312472 11.00000 -1.20000 AFIX 5 C27 1 0.763052 0.340493 0.232000 11.00000 0.07629 0.05747 = 0.06351 -0.03809 -0.00990 -0.00550 AFIX 33 H27A 2 0.787066 0.286475 0.228363 11.00000 -1.50000 H27B 2 0.705401 0.342019 0.221799 11.00000 -1.50000 H27C 2 0.795985 0.383507 0.202334 11.00000 -1.50000 AFIX 5 C28 1 0.707872 0.293377 0.351273 11.00000 0.05292 0.05783 = 0.07294 -0.02342 0.00591 0.00765 AFIX 33 H28A 2 0.729832 0.237588 0.352151 11.00000 -1.50000 H28B 2 0.707554 0.308044 0.393347 11.00000 -1.50000 H28C 2 0.650851 0.295400 0.339715 11.00000 -1.50000 AFIX 5 C29 1 0.473456 0.860635 0.188641 11.00000 0.02985 0.05114 = 0.03953 -0.02367 0.00017 -0.00483 AFIX 23 H29A 2 0.528142 0.880474 0.165447 11.00000 -1.20000 H29B 2 0.429604 0.882934 0.161892 11.00000 -1.20000 AFIX 5 C30 1 0.459874 0.893862 0.252377 11.00000 0.02993 0.05038 = 0.03926 -0.02483 0.00178 -0.00428 AFIX 23 H30A 2 0.427192 0.852866 0.285040 11.00000 -1.20000 H30B 2 0.427077 0.945246 0.246142 11.00000 -1.20000 AFIX 5 C31 1 0.418325 0.752992 0.078252 11.00000 0.04438 0.06442 = 0.05038 -0.02451 0.00278 -0.00680 AFIX 13 H31 2 0.452414 0.801424 0.054483 11.00000 -1.20000 AFIX 5 C32 1 0.438143 0.693039 0.030369 11.00000 0.08398 0.09229 = 0.07162 -0.02326 0.00339 0.00390 AFIX 33 H32A 2 0.405849 0.708871 -0.005645 11.00000 -1.50000 H32B 2 0.497841 0.695961 0.015026 11.00000 -1.50000 H32C 2 0.423188 0.636623 0.051648 11.00000 -1.50000 AFIX 0 C33 1 0.331215 0.793846 0.079876 11.00000 0.06343 0.08652 = 0.07216 -0.01631 0.00157 -0.00976 AFIX 33 H33A 2 0.312579 0.801226 0.037567 11.00000 -1.50000 H33B 2 0.291294 0.758522 0.110486 11.00000 -1.50000 H33C 2 0.334703 0.847615 0.092603 11.00000 -1.50000 AFIX 9 C34 1 0.328702 0.648914 0.258807 11.00000 0.04158 0.06055 = 0.05298 -0.02198 0.00297 -0.01197 AFIX 13 H34 2 0.271943 0.660688 0.279160 11.00000 -1.20000 AFIX 0 C35 1 0.323255 0.624177 0.193167 11.00000 0.06839 0.08474 = 0.07597 -0.00635 0.00385 -0.01049 AFIX 137 H35A 2 0.265917 0.631269 0.182497 11.00000 -1.50000 H35B 2 0.339409 0.566415 0.195052 11.00000 -1.50000 H35C 2 0.361005 0.659257 0.160587 11.00000 -1.50000 AFIX 9 C36 1 0.377685 0.591060 0.307030 11.00000 0.06038 0.07009 = 0.06929 -0.02136 0.00991 -0.00652 AFIX 33 H36A 2 0.347771 0.538437 0.320975 11.00000 -1.50000 H36B 2 0.433523 0.581353 0.286570 11.00000 -1.50000 H36C 2 0.382566 0.617007 0.343871 11.00000 -1.50000 AFIX 5 C37 1 0.582545 0.952375 0.391283 11.00000 0.03738 0.05689 = 0.04288 -0.02358 0.00018 -0.00090 AFIX 13 H37 2 0.641750 0.951062 0.371594 11.00000 -1.20000 AFIX 5 C38 1 0.566862 0.873790 0.444491 11.00000 0.05384 0.06306 = 0.04678 -0.02793 0.00327 0.01110 AFIX 33 H38A 2 0.603576 0.875491 0.477347 11.00000 -1.50000 H38B 2 0.508536 0.872440 0.463464 11.00000 -1.50000 H38C 2 0.578675 0.824341 0.425903 11.00000 -1.50000 AFIX 5 C39 1 0.570136 1.034439 0.418085 11.00000 0.06478 0.07099 = 0.05813 -0.02490 0.00431 -0.00909 AFIX 33 H39A 2 0.606403 1.034513 0.451471 11.00000 -1.50000 H39B 2 0.584467 1.081497 0.383721 11.00000 -1.50000 H39C 2 0.511787 1.038578 0.435808 11.00000 -1.50000 AFIX 5 C40 1 0.572653 1.075971 0.212845 11.00000 0.03877 0.05449 = 0.04690 -0.02361 0.00118 -0.00586 AFIX 13 H40 2 0.517935 1.082418 0.238503 11.00000 -1.20000 AFIX 5 C41 1 0.642291 1.132465 0.227838 11.00000 0.05283 0.06729 = 0.06602 -0.01865 -0.00120 -0.01444 AFIX 33 H41A 2 0.645819 1.122065 0.273678 11.00000 -1.50000 H41B 2 0.696060 1.120202 0.205372 11.00000 -1.50000 H41C 2 0.628482 1.190406 0.213828 11.00000 -1.50000 AFIX 5 C42 1 0.564556 1.090379 0.139797 11.00000 0.04690 0.06337 = 0.05191 -0.02590 -0.00166 -0.00815 AFIX 33 H42A 2 0.520697 1.054319 0.131982 11.00000 -1.50000 H42B 2 0.550169 1.148007 0.125132 11.00000 -1.50000 H42C 2 0.617747 1.077803 0.116676 11.00000 -1.50000 AFIX 0 HKLF 4 REM 221122f in P-1 REM wR2 = 0.2724, GooF = S = 1.035, Restrained GooF = 0.951 for all data REM R1 = 0.1095 for 9534 Fo > 4sig(Fo) and 0.1814 for all 18150 data REM 1060 parameters refined using 4412 restraints END WGHT 0.2000 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 HTAB C24 O30_$1 HTAB C24 O50 HTAB C24 O59 HTAB C35 O35 HTAB C35 O54 REM Highest difference peak 5.479, deepest hole -5.571, 1-sigma level 0.638 Q1 1 0.0640 0.1437 0.1821 11.00000 0.05 4.64 Q2 1 0.1474 0.0596 0.3259 11.00000 0.05 4.55 Q3 1 0.0804 0.2508 0.3726 11.00000 0.05 4.41 Q4 1 0.0214 -0.0064 0.4160 11.00000 0.05 4.07 Q5 1 0.1169 0.3953 0.1395 11.00000 0.05 3.93 Q6 1 0.3386 0.2453 0.3332 11.00000 0.05 3.91 Q7 1 0.0609 0.0531 0.3311 11.00000 0.05 3.86 Q8 1 0.1753 0.1997 0.0859 11.00000 0.05 3.86 Q9 1 0.2399 0.0440 0.4241 11.00000 0.05 3.80 Q10 1 0.0189 0.1879 0.2275 11.00000 0.05 3.76 Q11 1 0.1980 0.3690 0.2320 11.00000 0.05 3.69 Q12 1 0.2161 0.0613 0.3724 11.00000 0.05 3.66 Q13 1 0.7408 0.7339 0.2209 11.00000 0.05 3.66 Q14 1 0.6218 0.6847 0.3129 11.00000 0.05 3.66 Q15 1 0.2865 0.2926 0.3815 11.00000 0.05 3.54 Q16 1 -0.0042 0.3313 0.2288 11.00000 0.05 3.51 Q17 1 0.1819 0.2372 0.4747 11.00000 0.05 3.47 Q18 1 -0.0609 0.1947 0.2330 11.00000 0.05 3.45 Q19 1 0.3262 0.4393 0.1468 11.00000 0.05 3.44 Q20 1 0.1963 0.1740 0.1411 11.00000 0.05 3.43 ; _shelx_res_checksum 92429 _shelx_hkl_file ; 0 0 -3 2.53 0.49 0 0 -4 86.08 2.63 0 0 -5 15.99 1.36 0 0 -6 30.45 2.09 0 0 -7 180.01 5.17 0 0 -8 6.49 1.19 0 0 -9 18.18 1.74 0 0 -10 1.48 1.22 0 0 -11 3.79 1.39 0 0 -12 8.30 1.44 0 0 -13 39.52 2.69 0 0 -14 94.71 4.25 0 0 -15 6.04 1.57 0 0 -16 37.48 3.36 0 0 -17 10.90 2.69 0 0 -18 21.72 3.04 0 0 -19 -0.51 1.73 0 0 -20 139.28 6.96 0 0 -21 185.72 7.59 0 0 -22 52.36 5.00 0 0 -23 53.84 5.18 0 0 -24 5.18 2.63 0 0 -26 10.73 3.00 0 0 -27 4.98 3.50 0 1 -27 13.05 4.37 0 1 -26 9.13 4.02 0 1 -25 1.49 2.64 0 1 -24 26.88 4.56 0 1 -23 3.90 2.51 0 1 -22 132.34 7.23 0 1 -21 30.24 4.34 0 1 -20 186.36 7.80 0 1 -19 12.22 3.40 0 1 -18 -3.12 2.43 0 1 -17 70.71 4.64 0 1 -16 2.92 1.98 0 1 -15 6.06 1.90 0 1 -14 17.26 2.08 0 1 -13 11.27 1.95 0 1 -12 17.25 1.92 0 1 -11 11.12 1.59 0 1 -10 2.46 1.44 0 1 -9 99.81 4.52 0 1 -8 237.29 6.42 0 1 -7 30.76 2.40 0 1 -6 366.32 7.21 0 1 -4 101.78 3.06 0 1 -3 90.00 2.64 0 1 -2 0.80 0.42 0 -1 -3 13.81 0.83 0 -1 -4 26.74 1.36 0 -1 -5 132.28 3.41 0 -1 -6 15.86 1.47 0 -1 -7 22.95 1.80 0 -1 -8 16.96 1.64 0 -1 -9 2.20 1.00 0 -1 -10 65.05 2.91 0 -1 -11 1.39 0.81 0 -1 -12 62.55 3.00 0 -1 -13 287.71 6.67 0 -1 -14 151.96 5.18 0 -1 -15 225.14 6.73 0 -1 -16 5.01 2.04 0 -1 -17 96.21 5.24 0 -1 -18 4.17 2.49 0 -1 -18 4.19 2.44 0 -1 -19 18.08 2.59 0 -1 -20 17.88 3.06 0 -1 -21 40.37 4.01 0 -1 -22 54.25 4.86 0 -1 -23 3.00 3.05 0 -1 -24 2.86 2.31 0 -1 -25 0.04 2.99 0 2 -26 -1.73 2.58 0 2 -25 8.99 4.36 0 2 -24 20.00 3.92 0 2 -23 4.90 3.29 0 2 -22 4.02 2.94 0 2 -21 41.19 4.25 0 2 -20 20.02 3.90 0 2 -19 8.62 3.24 0 2 -18 3.48 2.30 0 2 -17 1.52 2.35 0 2 -16 45.74 3.88 0 2 -15 5.15 1.69 0 2 -14 58.56 3.74 0 2 -13 0.73 1.50 0 2 -12 58.35 3.33 0 2 -11 6.24 1.78 0 2 -10 7.82 1.83 0 2 -9 52.65 3.21 0 2 -8 107.12 4.61 0 2 -7 1446.06 17.45 0 2 -6 14.92 1.98 0 2 -5 6.77 1.20 0 2 -4 0.42 0.61 0 2 -3 54.39 2.29 0 2 -2 1.39 0.66 0 2 -1 3.83 0.63 0 -2 -4 46.77 1.20 0 -2 -5 53.84 1.55 0 -2 -6 206.96 3.53 0 -2 -7 49.88 1.91 0 -2 -8 3.03 0.76 0 -2 -9 55.30 2.34 0 -2 -10 1.23 0.89 0 -2 -11 6.30 1.19 0 -2 -12 7.25 1.39 0 -2 -13 377.42 7.53 0 -2 -14 309.82 7.37 0 -2 -15 136.64 5.31 0 -2 -16 11.49 2.28 0 -2 -17 0.08 1.81 0 -2 -17 0.06 1.82 0 -2 -18 93.62 4.71 0 -2 -19 17.39 2.70 0 -2 -20 10.84 2.45 0 -2 -21 12.20 2.41 0 -2 -22 5.57 2.61 0 -2 -23 14.32 3.28 0 3 -26 3.18 4.25 0 3 -25 2.43 4.05 0 3 -24 5.61 3.13 0 3 -23 7.62 3.68 0 3 -22 1.58 2.20 0 3 -21 7.75 3.43 0 3 -20 15.25 3.71 0 3 -19 8.12 2.66 0 3 -18 1.01 2.01 0 3 -17 20.75 3.26 0 3 -16 160.01 6.62 0 3 -15 420.95 10.16 0 3 -14 46.86 3.63 0 3 -13 62.72 3.93 0 3 -12 -0.65 1.13 0 3 -11 97.19 4.40 0 3 -10 54.42 3.75 0 3 -9 12.46 2.33 0 3 -8 4.97 1.49 0 3 -7 28.18 2.63 0 3 -6 152.50 5.39 0 3 -5 18.44 1.93 0 3 -4 16.86 1.79 0 3 -3 10.61 1.37 0 3 -2 19.14 1.48 0 3 -1 1.14 0.58 0 3 0 4.94 0.66 0 -3 -5 634.54 6.21 0 -3 -6 415.18 4.80 0 -3 -7 295.96 4.27 0 -3 -8 99.69 2.64 0 -3 -9 23.78 1.45 0 -3 -10 141.05 3.55 0 -3 -11 6.10 1.17 0 -3 -12 13.21 1.58 0 -3 -13 1.92 1.35 0 -3 -14 47.38 3.15 0 -3 -15 20.01 2.39 0 -3 -16 5.84 1.81 0 -3 -17 10.06 2.15 0 -3 -18 13.03 2.31 0 -3 -19 15.35 2.47 0 -3 -20 3.17 2.14 0 -3 -21 19.58 2.96 0 4 -25 0.92 2.89 0 4 -24 5.44 3.21 0 4 -23 33.97 5.09 0 4 -22 8.15 2.88 0 4 -21 14.39 3.09 0 4 -20 3.11 3.17 0 4 -19 67.12 5.51 0 4 -18 4.69 2.46 0 4 -17 8.76 2.70 0 4 -16 200.42 7.70 0 4 -15 227.41 7.78 0 4 -14 591.02 11.92 0 4 -13 19.08 2.79 0 4 -12 0.00 1.80 0 4 -11 -0.97 1.20 0 4 -10 34.66 2.81 0 4 -9 0.95 1.10 0 4 -8 4.06 1.99 0 4 -7 18.90 2.59 0 4 -6 -0.13 1.36 0 4 -5 1.44 1.43 0 4 -4 3.39 1.40 0 4 -3 11.27 1.46 0 4 -2 10.21 1.41 0 4 0 1.91 0.66 0 4 1 1.60 0.58 0 -4 -6 851.35 7.44 0 -4 -7 85.76 2.00 0 -4 -8 213.95 3.85 0 -4 -10 -0.47 0.74 0 -4 -11 251.16 5.32 0 -4 -12 4.85 1.38 0 -4 -13 29.92 2.23 0 -4 -14 11.93 1.69 0 -4 -15 4.68 1.38 0 -4 -16 36.60 2.87 0 -4 -17 -0.72 1.29 0 -4 -18 7.97 1.99 0 -4 -19 6.00 2.05 0 5 -25 0.69 3.96 0 5 -24 4.12 3.12 0 5 -23 129.22 8.32 0 5 -22 106.10 7.33 0 5 -21 38.80 4.54 0 5 -20 3.47 3.50 0 5 -19 -0.87 3.43 0 5 -18 80.59 6.40 0 5 -17 8.26 2.52 0 5 -16 44.81 4.11 0 5 -15 31.45 3.58 0 5 -14 84.55 4.99 0 5 -13 12.83 2.16 0 5 -12 -0.98 1.27 0 5 -11 20.59 2.40 0 5 -10 11.97 2.54 0 5 -9 17.42 2.66 0 5 -8 14.03 2.61 0 5 -7 12.33 2.43 0 5 -6 61.09 4.09 0 5 -5 4.55 1.48 0 5 -4 1.51 1.10 0 5 -3 2.56 1.31 0 5 -2 5.96 1.19 0 5 -1 0.78 0.93 0 5 0 60.43 2.50 0 5 1 -0.71 0.70 0 5 2 0.18 0.51 0 -5 -7 19.55 0.69 0 -5 -8 20.99 0.95 0 -5 -9 70.66 2.05 0 -5 -10 20.92 1.33 0 -5 -11 41.96 1.92 0 -5 -12 37.14 2.01 0 -5 -13 2.39 1.18 0 -5 -14 95.26 3.45 0 -5 -15 3.28 1.13 0 -5 -16 105.17 4.00 0 6 -24 13.95 4.70 0 6 -23 29.75 4.73 0 6 -22 136.97 8.54 0 6 -21 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4 -14 121.40 5.74 1 4 -13 3.40 1.98 1 4 -12 -0.51 1.92 1 4 -11 14.95 2.91 1 4 -10 -1.20 2.06 1 4 -9 121.47 5.48 1 4 -8 0.88 1.12 1 4 -7 34.18 2.91 1 4 -6 37.31 2.77 1 4 -5 15.45 1.86 1 4 -4 18.42 1.73 1 4 -3 9.56 1.41 1 4 -2 83.00 3.04 1 4 -1 0.70 0.84 1 4 0 44.25 1.84 1 4 1 19.90 1.15 1 4 2 49.76 1.58 -1 -4 -5 32.12 0.80 -1 -4 -6 9.03 0.49 -1 -4 -7 20.78 0.82 -1 -4 -8 1.05 0.48 -1 -4 -9 106.76 2.54 -1 -4 -10 27.15 1.49 -1 -4 -11 69.14 2.61 -1 -4 -12 31.71 1.89 -1 -4 -13 21.22 1.79 -1 -4 -14 172.01 4.76 -1 -4 -15 0.80 1.18 -1 -4 -16 65.00 3.23 -1 -4 -17 0.37 1.27 -1 -4 -18 16.45 2.11 -1 -4 -19 3.62 1.70 1 5 -25 0.55 3.87 1 5 -24 -0.29 2.64 1 5 -23 10.53 4.63 1 5 -22 43.86 5.30 1 5 -21 18.76 4.49 1 5 -20 -0.32 2.23 1 5 -19 5.48 2.64 1 5 -18 10.64 3.33 1 5 -17 5.67 2.04 1 5 -16 7.10 2.54 1 5 -15 41.12 3.63 1 5 -14 17.79 3.45 1 5 -13 4.63 1.99 1 5 -12 9.98 3.41 1 5 -11 15.28 3.02 1 5 -10 105.14 6.06 1 5 -9 2.20 1.63 1 5 -8 66.76 4.40 1 5 -7 -0.77 1.02 1 5 -6 3.17 1.29 1 5 -5 9.92 1.83 1 5 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2.45 10 8 6 10.05 3.57 10 8 7 -0.79 2.33 10 8 8 0.39 2.29 10 8 9 40.90 3.09 10 8 10 5.63 1.56 -10 -8 -11 50.51 4.27 -10 -8 -12 8.96 2.50 10 9 -16 -6.60 4.76 10 9 -15 -4.30 4.55 10 9 -14 -9.33 4.17 10 9 -13 -2.02 4.47 10 9 -12 2.34 3.38 10 9 -11 8.97 3.70 10 9 -10 23.68 5.63 10 9 -9 5.40 4.35 10 9 -8 34.95 4.91 10 9 -7 -1.50 3.24 10 9 -6 23.83 3.92 10 9 -5 -1.79 2.78 10 9 -4 -5.54 3.21 10 9 -3 0.37 2.38 10 9 -2 6.23 2.90 10 9 -1 2.60 3.35 10 9 0 2.07 2.21 10 9 1 74.97 5.19 10 9 2 0.11 2.00 10 9 3 146.80 7.87 10 9 4 10.08 3.49 10 9 5 25.99 4.55 10 9 6 4.38 3.43 10 9 7 12.63 4.02 10 9 8 16.80 3.78 10 9 9 9.25 3.06 10 9 10 13.99 3.04 10 9 11 0.59 1.93 10 10 -15 -2.21 5.07 10 10 -14 0.21 5.28 10 10 -13 -4.72 4.66 10 10 -12 -11.61 4.13 10 10 -11 -5.04 4.29 10 10 -10 -0.37 3.25 10 10 -9 8.05 3.95 10 10 -8 6.83 4.43 10 10 -7 8.01 4.51 10 10 -6 2.66 3.03 10 10 -5 -2.13 3.73 10 10 -4 -5.19 2.75 10 10 -3 1.57 4.42 10 10 -2 7.47 3.78 10 10 -1 4.11 2.82 10 10 0 -1.18 3.82 10 10 1 -0.92 2.99 10 10 2 24.83 4.14 10 10 3 2.58 2.86 10 10 4 25.46 4.39 10 10 5 4.34 3.15 10 10 6 3.17 3.11 10 10 7 14.03 4.07 10 10 8 -3.19 3.07 10 10 9 5.72 3.68 10 11 -15 -0.05 5.25 10 11 -14 -0.72 4.98 10 11 -13 -3.35 4.95 10 11 -12 -13.47 4.74 10 11 -11 -13.24 4.55 10 11 -10 -3.43 4.81 10 11 -9 7.43 5.43 10 11 -8 8.27 5.65 10 11 -7 4.45 4.78 10 11 -6 58.93 6.26 10 11 -5 -0.65 4.07 10 11 -4 75.45 7.00 10 11 -3 -0.74 2.88 10 11 -2 19.77 5.49 10 11 -1 8.02 3.31 10 11 0 12.26 4.05 10 11 1 28.31 5.27 10 11 2 6.69 3.60 10 11 3 3.30 3.13 10 11 4 8.35 3.32 10 11 6 2.15 3.42 10 11 7 30.34 4.74 10 12 -14 2.25 5.55 10 12 -13 3.12 4.19 10 12 -12 2.77 4.21 10 12 -11 -2.02 4.25 10 12 -10 1.46 4.47 10 12 -9 7.98 4.40 10 12 -8 5.40 3.90 10 12 -7 2.40 4.07 10 12 -6 7.07 4.46 10 12 -5 2.93 3.69 10 12 -4 3.92 4.58 10 12 -3 2.77 4.17 10 12 -2 -0.53 3.88 10 12 -1 3.10 4.64 10 12 0 -0.95 4.17 10 12 1 -0.90 2.56 10 12 2 29.43 5.63 10 12 3 30.27 6.03 10 12 4 290.07 11.19 10 12 5 16.42 4.84 10 13 -12 -4.02 5.30 10 13 -11 3.08 6.12 10 13 -10 0.07 6.22 10 13 -9 0.95 5.81 10 13 -8 5.55 4.49 10 13 -7 -2.92 3.64 10 13 -6 -2.01 3.80 10 13 -5 -0.08 4.19 10 13 -3 1.81 3.61 10 13 -2 4.76 3.82 10 13 -1 -0.21 3.93 10 13 0 23.08 5.89 10 13 1 -3.15 5.07 10 13 2 -5.81 4.59 10 14 -11 0.02 4.64 10 14 -10 -6.32 5.91 10 14 -9 -4.00 6.00 10 14 -8 1.55 5.85 10 14 -7 -2.70 4.00 10 14 -6 1.76 4.36 10 14 -5 10.56 6.59 10 14 -4 62.52 9.67 10 14 -3 275.43 15.39 10 14 -2 30.26 7.38 10 14 -1 62.52 8.36 10 15 -9 2.90 6.96 10 15 -8 1.30 6.48 10 15 -7 1.14 4.87 10 15 -6 -4.88 6.11 10 15 -5 -4.19 6.53 10 15 -4 26.52 7.97 10 15 -3 49.10 7.62 10 16 -7 2.71 5.07 -11 14 -8 -5.31 2.40 -11 14 -9 3.96 2.70 -11 14 -10 -2.16 2.49 -11 14 -11 1.53 2.10 -11 14 -12 -1.38 2.02 -11 14 -13 -1.50 2.28 -11 13 -5 41.81 3.65 -11 13 -6 6.48 2.00 -11 13 -7 26.66 3.19 -11 13 -8 4.04 2.10 -11 13 -9 -0.24 2.34 -11 13 -10 0.98 1.91 -11 13 -11 1.61 2.61 -11 13 -12 -1.33 2.60 -11 13 -13 -0.73 3.00 -11 13 -14 -1.59 2.98 -11 13 -15 -2.57 2.13 -11 12 -3 5.90 1.76 -11 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-4.23 0.00 5 7 25 -7.10 0.00 6 7 25 0.69 0.00 7 7 25 7.23 0.00 8 7 25 -0.46 0.00 9 7 25 -3.50 0.00 10 7 25 -5.49 0.00 -5 8 25 -2.51 0.00 -4 8 25 2.78 0.00 -3 8 25 2.39 0.00 -2 8 25 -4.81 0.00 -1 8 25 -0.94 0.00 0 8 25 3.38 0.00 1 8 25 -0.64 0.00 2 8 25 -1.37 0.00 3 8 25 0.05 0.00 4 8 25 -1.36 0.00 5 8 25 3.92 0.00 6 8 25 -3.14 0.00 7 8 25 8.53 0.00 8 8 25 1.89 0.00 9 8 25 0.97 0.00 -4 9 25 -1.16 0.00 -3 9 25 6.76 0.00 -2 9 25 -1.23 0.00 -1 9 25 -1.17 0.00 0 9 25 4.90 0.00 1 9 25 -0.89 0.00 2 9 25 -5.63 0.00 3 9 25 -4.19 0.00 4 9 25 -0.09 0.00 5 9 25 -1.90 0.00 6 9 25 6.98 0.00 7 9 25 -1.58 0.00 8 9 25 5.36 0.00 -3 10 25 -4.04 0.00 -2 10 25 5.99 0.00 -1 10 25 -3.29 0.00 0 10 25 3.15 0.00 1 10 25 1.20 0.00 2 10 25 -8.73 0.00 3 10 25 -5.24 0.00 4 10 25 -4.08 0.00 5 10 25 1.19 0.00 6 10 25 2.82 0.00 7 10 25 -0.18 0.00 8 10 25 2.64 0.00 -2 11 25 0.67 0.00 -1 11 25 5.35 0.00 0 11 25 -1.64 0.00 1 11 25 6.95 0.00 2 11 25 3.31 0.00 3 11 25 -5.95 0.00 4 11 25 -3.86 0.00 5 11 25 -3.35 0.00 6 11 25 0.76 0.00 0 12 25 -5.12 0.00 1 12 25 -3.56 0.00 2 12 25 5.36 0.00 3 12 25 4.14 0.00 4 12 25 -2.60 0.00 1 -3 26 1.85 0.00 2 -3 26 2.46 0.00 3 -3 26 -5.67 0.00 4 -3 26 -3.59 0.00 -1 -2 26 2.36 0.00 0 -2 26 -2.62 0.00 1 -2 26 0.23 0.00 2 -2 26 6.26 0.00 3 -2 26 -0.36 0.00 4 -2 26 -3.02 0.00 5 -2 26 -5.35 0.00 6 -2 26 1.00 0.00 -2 -1 26 3.76 0.00 -1 -1 26 -0.02 0.00 0 -1 26 -2.29 0.00 1 -1 26 -1.31 0.00 2 -1 26 0.95 0.00 3 -1 26 11.07 0.00 4 -1 26 -0.15 0.00 5 -1 26 -0.73 0.00 6 -1 26 -4.51 0.00 7 -1 26 2.22 0.00 -3 0 26 3.07 0.00 -2 0 26 -0.20 0.00 -1 0 26 0.22 0.00 0 0 26 -2.76 0.00 1 0 26 -6.33 0.00 2 0 26 -2.41 0.00 3 0 26 1.27 0.00 4 0 26 6.65 0.00 5 0 26 -0.65 0.00 6 0 26 -0.80 0.00 7 0 26 -0.94 0.00 8 0 26 -0.37 0.00 -4 1 26 -1.61 0.00 -3 1 26 0.16 0.00 -2 1 26 3.34 0.00 -1 1 26 -8.04 0.00 0 1 26 -1.07 0.00 1 1 26 0.96 0.00 2 1 26 -2.44 0.00 3 1 26 -1.02 0.00 4 1 26 -1.97 0.00 5 1 26 -1.50 0.00 6 1 26 -0.41 0.00 7 1 26 -0.61 0.00 8 1 26 1.87 0.00 -4 2 26 2.76 0.00 -3 2 26 3.25 0.00 -2 2 26 0.86 0.00 -1 2 26 -1.55 0.00 0 2 26 -7.13 0.00 1 2 26 2.99 0.00 2 2 26 10.31 0.00 3 2 26 3.64 0.00 4 2 26 1.55 0.00 5 2 26 -1.28 0.00 6 2 26 -0.94 0.00 7 2 26 4.25 0.00 8 2 26 -0.59 0.00 9 2 26 3.57 0.00 -4 3 26 2.84 0.00 -3 3 26 -0.25 0.00 -2 3 26 -2.86 0.00 -1 3 26 -2.15 0.00 0 3 26 -5.43 0.00 1 3 26 -7.35 0.00 2 3 26 1.12 0.00 3 3 26 5.24 0.00 4 3 26 1.32 0.00 5 3 26 -1.90 0.00 6 3 26 0.54 0.00 7 3 26 0.05 0.00 8 3 26 2.48 0.00 9 3 26 -0.41 0.00 -4 4 26 -4.50 0.00 -3 4 26 4.41 0.00 -2 4 26 -4.30 0.00 -1 4 26 0.28 0.00 0 4 26 1.77 0.00 1 4 26 0.81 0.00 2 4 26 -4.23 0.00 3 4 26 0.20 0.00 4 4 26 3.05 0.00 5 4 26 -1.42 0.00 6 4 26 -1.72 0.00 7 4 26 -0.12 0.00 8 4 26 0.45 0.00 9 4 26 -1.46 0.00 -4 5 26 3.85 0.00 -3 5 26 -3.08 0.00 -2 5 26 1.79 0.00 -1 5 26 -6.00 0.00 0 5 26 3.42 0.00 1 5 26 -0.43 0.00 2 5 26 1.10 0.00 3 5 26 4.27 0.00 4 5 26 -0.48 0.00 5 5 26 2.42 0.00 6 5 26 -4.34 0.00 7 5 26 -2.87 0.00 8 5 26 1.88 0.00 9 5 26 0.03 0.00 -4 6 26 -1.12 0.00 -3 6 26 4.68 0.00 -2 6 26 1.37 0.00 -1 6 26 -1.23 0.00 0 6 26 -1.73 0.00 1 6 26 -1.54 0.00 2 6 26 -4.67 0.00 3 6 26 3.55 0.00 4 6 26 7.78 0.00 5 6 26 1.68 0.00 6 6 26 -4.51 0.00 7 6 26 -4.15 0.00 8 6 26 -4.54 0.00 -3 7 26 2.99 0.00 -2 7 26 2.94 0.00 -1 7 26 1.07 0.00 0 7 26 -1.76 0.00 1 7 26 4.28 0.00 2 7 26 -2.28 0.00 3 7 26 -2.22 0.00 4 7 26 4.55 0.00 5 7 26 3.12 0.00 6 7 26 3.27 0.00 7 7 26 -4.56 0.00 8 7 26 -2.96 0.00 -3 8 26 -1.24 0.00 -2 8 26 1.50 0.00 -1 8 26 -0.94 0.00 0 8 26 -4.29 0.00 1 8 26 1.66 0.00 2 8 26 7.92 0.00 3 8 26 -2.22 0.00 4 8 26 0.92 0.00 5 8 26 -3.19 0.00 6 8 26 1.91 0.00 7 8 26 -0.11 0.00 -2 9 26 -0.29 0.00 -1 9 26 -5.43 0.00 0 9 26 -1.10 0.00 1 9 26 -3.82 0.00 2 9 26 4.37 0.00 3 9 26 4.94 0.00 4 9 26 -4.08 0.00 5 9 26 3.44 0.00 6 9 26 -2.17 0.00 0 10 26 -3.11 0.00 1 10 26 3.60 0.00 2 10 26 -0.04 0.00 3 10 26 1.98 0.00 4 10 26 -1.52 0.00 5 10 26 -5.62 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 35 4 ' ' 2 0.208 0.755 0.917 84 26 ' ' 3 0.500 -0.500 0.500 612 181 ' ' 4 0.111 0.905 0.152 9 1 ' ' 5 0.381 0.446 0.028 13 -1 ' ' 6 0.792 0.245 0.083 83 26 ' ' 7 0.618 0.554 0.972 13 -1 ' ' 8 0.889 0.095 0.848 9 1 ' ' # 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 1.297 -1 1 0 1.816 0 1 0 1.281 1 1 0 1.830 0 -1 1 1.754 -1 0 1 1.720 0 0 1 0.987 1 0 1 1.535 -1 1 1 2.028 0 1 1 1.468 -6 0 2 8.279 0 0 2 1.975 -1 1 2 2.623 1 3 8 8.118 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 221122f in P-1 CELL 15.8105 16.1724 21.1180 79.48 83.22 89.20 SPGR P-1 # Solvent Accessible Volume = 856 # Electrons Found in S.A.V. = 238 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.835 0.020 0.439 ! 6.12 eA-3 C102 0.488 0.351 0.456 ! 5.26 eA-3 Q103 0.078 0.249 0.377 ! 4.89 eA-3 Q104 0.060 0.139 0.188 ! 4.67 eA-3 C105 0.402 0.749 0.404 ! 4.64 eA-3 Q106 0.623 0.685 0.313 ! 4.62 eA-3 C107 0.826 0.954 0.409 ! 4.59 eA-3 C108 0.830 0.971 0.372 ! 4.51 eA-3 Q109 0.703 0.688 0.310 ! 4.49 eA-3 Q110 0.171 0.183 0.096 ! 4.48 eA-3 C111 0.814 0.906 0.374 ! 4.42 eA-3 Q112 0.736 0.735 0.219 ! 4.41 eA-3 C113 0.503 0.433 0.436 ! 4.38 eA-3 Q114 0.145 0.060 0.326 ! 4.35 eA-3 Q115 0.891 0.157 0.422 ! 4.21 eA-3 C116 0.548 0.484 0.413 ! 4.19 eA-3 Q117 0.213 0.036 0.174 ! 4.18 eA-3 Q118 0.015 0.184 0.234 ! 4.16 eA-3 Q119 0.024 0.991 0.420 ! 4.16 eA-3 Q120 0.330 0.248 0.341 ! 4.16 eA-3 Q121 0.215 0.062 0.373 ! 4.14 eA-3 C122 0.343 0.776 0.411 ! 4.07 eA-3 Q123 0.296 0.044 0.193 ! 4.05 eA-3 Q124 0.137 0.379 0.185 ! 4.03 eA-3 Q125 0.286 0.305 0.371 ! 4.00 eA-3 Q126 0.061 0.045 0.331 ! 3.94 eA-3 C127 0.521 0.498 0.404 ! 3.93 eA-3 Q128 0.783 0.012 0.488 ! 3.92 eA-3 Q129 0.155 0.253 0.423 ! 3.92 eA-3 C130 0.874 0.245 0.092 ! 3.90 eA-3 Q131 0.868 0.083 0.407 ! 3.90 eA-3 Q132 0.114 0.195 0.437 ! 3.88 eA-3 Q133 0.112 0.387 0.143 ! 3.83 eA-3 Q134 0.289 0.373 0.235 ! 3.83 eA-3 Q135 0.317 0.458 0.135 ! 3.82 eA-3 Q136 0.241 0.438 0.139 ! 3.82 eA-3 Q137 0.206 0.379 0.231 ! 3.79 eA-3 Q138 0.919 0.190 0.377 ! 3.78 eA-3 Q139 0.453 0.293 0.251 ! 3.78 eA-3 C140 0.252 0.794 0.427 ! 3.77 eA-3 Q141 0.938 0.182 0.237 ! 3.66 eA-3 Q142 0.229 0.023 0.443 ! 3.64 eA-3 Q143 0.183 0.406 0.186 ! 3.62 eA-3 Q144 0.362 0.092 0.332 ! 3.60 eA-3 Q145 0.266 0.191 0.187 ! 3.54 eA-3 Q146 0.062 0.388 0.373 ! 3.54 eA-3 Q147 0.924 0.349 0.014 ! 3.53 eA-3 Q148 0.841 0.860 0.407 ! 3.51 eA-3 Q149 0.291 0.245 0.328 ! 3.51 eA-3 Q150 0.377 0.435 0.145 ! 3.49 eA-3 Q151 0.388 0.242 0.111 ! 3.47 eA-3 Q152 0.876 0.455 0.470 ! 3.46 eA-3 Q153 0.997 0.217 0.362 ! 3.39 eA-3 Q154 0.051 0.174 0.458 ! 3.38 eA-3 Q155 0.095 0.439 0.282 ! 3.34 eA-3 Q156 0.159 0.391 0.229 ! 3.34 eA-3 Q157 0.307 0.253 0.281 ! 3.33 eA-3 Q158 0.987 0.147 0.159 ! 3.33 eA-3 Q159 0.847 0.924 0.473 ! 3.30 eA-3 Q160 0.980 0.145 0.310 ! 3.27 eA-3 Q161 0.079 0.195 0.220 ! 3.27 eA-3 Q162 0.201 0.378 0.048 ! 3.26 eA-3 Q163 1.004 0.060 0.502 ! 3.26 eA-3 Q164 0.962 0.181 0.463 ! 3.26 eA-3 Q165 0.175 0.420 0.283 ! 3.22 eA-3 Q166 0.210 0.982 0.465 ! 3.22 eA-3 Q167 0.376 0.818 0.376 ! 3.21 eA-3 Q168 0.110 1.000 0.421 ! 3.20 eA-3 Q169 0.539 0.544 0.440 ! 3.20 eA-3 Q170 0.939 0.987 0.396 ! 3.19 eA-3 Q171 0.185 0.059 0.321 ! 3.18 eA-3 Q172 0.344 0.191 0.189 ! 3.18 eA-3 Q173 0.144 0.217 0.235 ! 3.16 eA-3 Q174 0.440 0.056 0.254 ! 3.16 eA-3 Q175 0.874 0.095 0.357 ! 3.15 eA-3 Q176 0.193 0.474 0.222 ! 3.15 eA-3 Q177 0.196 0.171 0.142 ! 3.15 eA-3 Q178 0.997 0.326 0.234 ! 3.15 eA-3 Q179 0.951 0.591 0.419 ! 3.14 eA-3 Q180 0.207 0.298 0.395 ! 3.12 eA-3 Q181 0.028 0.374 0.144 ! 3.12 eA-3 Q182 0.690 0.978 0.484 ! 3.11 eA-3 Q183 0.958 0.109 0.356 ! 3.10 eA-3 Q184 1.000 0.023 0.358 ! 3.06 eA-3 Q185 0.156 0.049 0.372 ! 3.05 eA-3 Q186 0.034 0.343 0.423 ! 3.02 eA-3 Q187 0.655 0.659 0.267 ! 3.02 eA-3 Q188 0.376 0.294 0.249 ! 3.02 eA-3 Q189 0.797 0.180 0.502 ! 3.02 eA-3 Q190 0.153 0.095 0.262 ! 3.01 eA-3 Q191 0.089 0.203 0.091 ! 3.01 eA-3 Q192 0.767 0.730 0.277 ! 3.00 eA-3 Q193 0.782 0.254 0.146 ! 2.99 eA-3 Q194 0.307 0.238 0.095 ! 2.99 eA-3 C195 0.778 0.197 0.077 ! 2.98 eA-3 Q196 0.894 0.138 0.325 ! 2.97 eA-3 Q197 0.130 0.176 0.205 ! 2.95 eA-3 Q198 0.937 0.201 0.420 ! 2.95 eA-3 Q199 0.098 0.981 0.486 ! 2.94 eA-3 ) ; _shelx_fab_checksum 92077 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 0.11450(10) 0.41041(10) 0.33007(8) 0.0307(4) Uani 1 1 d . U . . . W2 W 0.23750(11) 0.26196(11) 0.42802(7) 0.0365(4) Uani 1 1 d . U . . . W3 W 0.30158(10) 0.07064(11) 0.37674(7) 0.0329(4) Uani 1 1 d . U . . . W4 W 0.23373(10) 0.02210(10) 0.23201(8) 0.0302(4) Uani 1 1 d . U . . . W5 W 0.11063(10) 0.16926(10) 0.13535(7) 0.0292(4) Uani 1 1 d . U . . . W6 W 0.04845(10) 0.36223(10) 0.18580(7) 0.0302(4) Uani 1 1 d . U . . . W7 W 0.26525(10) 0.40932(11) 0.19149(7) 0.0322(4) Uani 1 1 d . U . . . W8 W 0.39147(10) 0.26388(12) 0.29042(8) 0.0357(4) Uani 1 1 d . U . . . W9 W 0.32796(10) 0.21430(11) 0.14500(7) 0.0316(4) Uani 1 1 d . U . . . W10 W 0.01874(10) 0.21820(11) 0.41844(7) 0.0284(4) Uani 1 1 d . U . . . W11 W 0.08207(10) 0.02455(10) 0.37134(7) 0.0268(4) Uani 1 1 d . U . . . W12 W -0.04301(9) 0.16753(10) 0.27382(7) 0.0261(4) Uani 1 1 d . U . . . Sm1 Sm 0.67992(11) 0.71401(12) 0.26834(8) 0.0218(4) Uani 1 1 d . U . . . O1 O 0.147(2) 0.261(2) 0.3412(12) 0.034(3) Uani 0.470(19) 1 d D U P A 1 O2 O 0.190(2) 0.1203(10) 0.3065(17) 0.035(3) Uani 0.470(19) 1 d D U P A 1 O3 O 0.1010(16) 0.225(2) 0.2358(14) 0.033(3) Uani 0.470(19) 1 d D U P A 1 O4 O 0.2584(14) 0.259(2) 0.2423(15) 0.034(3) Uani 0.470(19) 1 d D U P A 1 O1' O 0.0907(13) 0.1741(19) 0.3219(13) 0.032(3) Uani 0.530(19) 1 d D U P A 2 O2' O 0.200(2) 0.1702(19) 0.2227(11) 0.033(3) Uani 0.530(19) 1 d D U P A 2 O3' O 0.2484(15) 0.209(2) 0.3258(13) 0.035(3) Uani 0.530(19) 1 d D U P A 2 O4' O 0.157(2) 0.3123(9) 0.2551(15) 0.034(3) Uani 0.530(19) 1 d D U P A 2 O5 O 0.1961(17) 0.3630(18) 0.3885(13) 0.040(3) Uani 1 1 d . U . . . O6 O 0.2721(18) 0.1475(18) 0.4366(12) 0.041(3) Uani 1 1 d . U . . . O7 O 0.2972(17) 0.0252(18) 0.3016(12) 0.041(3) Uani 1 1 d . U . . . O8 O 0.1524(17) 0.0632(18) 0.1744(12) 0.039(3) Uani 1 1 d . U . . . O9 O 0.0750(17) 0.2856(17) 0.1303(12) 0.039(3) Uani 1 1 d . U . . . O10 O 0.0532(18) 0.4090(18) 0.2608(12) 0.041(3) Uani 1 1 d . U . . . O11 O 0.2072(17) 0.4426(18) 0.2702(12) 0.038(3) Uani 1 1 d . U . . . O12 O 0.3392(17) 0.2892(18) 0.3720(12) 0.039(3) Uani 1 1 d . U . . . O13 O 0.3840(17) 0.1453(18) 0.3312(13) 0.042(3) Uani 1 1 d . U . . . O14 O 0.3162(17) 0.0976(18) 0.1785(13) 0.041(3) Uani 1 1 d . U . . . O15 O 0.2237(16) 0.2057(17) 0.1050(12) 0.037(3) Uani 1 1 d . U . . . O16 O 0.1572(17) 0.4095(17) 0.1583(12) 0.038(3) Uani 1 1 d . U . . . O17 O 0.3439(18) 0.3637(18) 0.2500(13) 0.041(3) Uani 1 1 d . U . . . O18 O 0.3861(17) 0.2223(18) 0.2150(12) 0.041(3) Uani 1 1 d . U . . . O19 O 0.3038(17) 0.3350(18) 0.1379(12) 0.039(3) Uani 1 1 d . U . . . O20 O 0.0315(17) 0.3385(18) 0.3794(12) 0.040(3) Uani 1 1 d . U . . . O21 O 0.1240(16) 0.2297(17) 0.4570(12) 0.037(3) Uani 1 1 d . U . . . O22 O 0.1888(17) 0.0296(17) 0.4022(12) 0.036(3) Uani 1 1 d . U . . . O23 O 0.1398(17) -0.0046(17) 0.2915(12) 0.035(3) Uani 1 1 d . U . . . O24 O 0.0121(17) 0.1416(17) 0.1923(12) 0.035(3) Uani 1 1 d . U . . . O25 O -0.0329(17) 0.2857(18) 0.2305(12) 0.039(3) Uani 1 1 d . U . . . O26 O 0.0365(17) 0.0963(17) 0.4274(12) 0.038(3) Uani 1 1 d . U . . . O27 O -0.0103(17) 0.0611(17) 0.3195(12) 0.038(3) Uani 1 1 d . U . . . O28 O -0.0542(17) 0.2045(18) 0.3553(12) 0.039(3) Uani 1 1 d . U . . . O29 O 0.0853(19) 0.5034(19) 0.3541(15) 0.050(6) Uani 1 1 d . U . . . O30 O 0.2651(18) 0.2829(18) 0.4961(12) 0.038(6) Uani 1 1 d . U . . . O31 O 0.3571(18) 0.002(2) 0.4232(13) 0.048(6) Uani 1 1 d . U . . . O32 O 0.265(2) -0.0692(19) 0.2124(15) 0.053(6) Uani 1 1 d . U . . . O33 O 0.0816(14) 0.1535(17) 0.0671(11) 0.031(5) Uani 1 1 d . U . . . O34 O -0.0151(16) 0.4271(17) 0.1398(12) 0.035(6) Uani 1 1 d . U . . . O35 O 0.311(2) 0.496(2) 0.1502(14) 0.060(6) Uani 1 1 d . U . . . O36 O 0.4888(16) 0.286(2) 0.2943(14) 0.046(6) Uani 1 1 d . U . . . O37 O 0.3920(16) 0.2182(18) 0.0842(12) 0.040(6) Uani 1 1 d . U . . . O38 O -0.0496(17) 0.2185(18) 0.4806(12) 0.044(6) Uani 1 1 d . U . . . O39 O 0.048(2) -0.067(2) 0.4114(13) 0.049(6) Uani 1 1 d . U . . . O40 O -0.1389(15) 0.1481(17) 0.2687(13) 0.037(6) Uani 1 1 d . U . . . O41 O 0.6959(17) 0.8184(18) 0.1718(13) 0.038(3) Uani 1 1 d . U . . . O42 O 0.8290(15) 0.8916(18) 0.1095(11) 0.050(4) Uani 1 1 d D U . . . O43 O 0.6835(14) 0.9087(16) 0.0730(10) 0.048(4) Uani 1 1 d D U . . . O44 O 0.7005(17) 0.6254(18) 0.1872(13) 0.040(3) Uani 1 1 d . U . . . O45 O 0.7790(15) 0.5653(14) 0.0974(11) 0.045(4) Uani 1 1 d D U . . . O46 O 0.6233(14) 0.5635(15) 0.1043(12) 0.049(4) Uani 1 1 d D U . . . O47 O 0.8288(17) 0.7194(18) 0.2407(13) 0.039(3) Uani 1 1 d . U . . . O48 O 0.9554(14) 0.7026(15) 0.1617(12) 0.050(4) Uani 1 1 d D U . . . O49 O 0.9761(17) 0.6857(16) 0.2781(12) 0.050(4) Uani 1 1 d D U . . . O50 O 0.7180(17) 0.5824(17) 0.3265(13) 0.039(3) Uani 1 1 d . U . . . O51 O 0.7629(18) 0.4561(16) 0.4098(11) 0.048(4) Uani 1 1 d D U . . . O52 O 0.7261(17) 0.4402(12) 0.3029(10) 0.044(4) Uani 1 1 d D U . . . O53 O 0.5469(16) 0.7108(17) 0.2301(12) 0.036(3) Uani 1 1 d . U . . . O54 O 0.4617(15) 0.7343(18) 0.1303(11) 0.046(4) Uani 1 1 d D U . . . O55 O 0.3836(17) 0.7296(13) 0.2411(12) 0.045(4) Uani 1 1 d D U . . . O56 O 0.6163(16) 0.8408(17) 0.2933(12) 0.036(3) Uani 1 1 d . U . . . O57 O 0.5297(17) 0.9518(14) 0.3424(10) 0.041(4) Uani 1 1 d D U . . . O58 O 0.6078(16) 0.9858(13) 0.2293(11) 0.041(4) Uani 1 1 d D U . . . O59 O 0.7458(16) 0.7514(17) 0.3624(12) 0.037(5) Uani 1 1 d . U . . . H59A H 0.720596 0.730064 0.400115 0.045 Uiso 1 1 d R U . . . H59B H 0.797135 0.735124 0.353665 0.045 Uiso 1 1 d R U . . . O60 O 0.5766(19) 0.664(2) 0.3698(14) 0.052(6) Uani 1 1 d . U . . . H60A H 0.531589 0.645038 0.357839 0.078 Uiso 1 1 d R U . . . H60C H 0.563609 0.707098 0.387499 0.078 Uiso 1 1 d R U . . . P1 P 0.1741(5) 0.2166(5) 0.2815(3) 0.0143(12) Uani 1 1 d D U . . . P2 P 0.7480(7) 0.8503(7) 0.1083(5) 0.040(2) Uani 1 1 d . U . . . P4 P 0.9114(7) 0.6732(7) 0.2307(5) 0.037(2) Uani 1 1 d . U . . . P5 P 0.7671(7) 0.5017(7) 0.3384(5) 0.035(2) Uani 1 1 d . U . . . P6 P 0.4704(6) 0.7486(7) 0.2012(5) 0.032(2) Uani 1 1 d . U . . . P3 P 0.6982(7) 0.6152(7) 0.1177(5) 0.035(2) Uani 1 1 d . U . . . P7 P 0.5599(6) 0.9149(7) 0.2813(5) 0.0305(19) Uani 1 1 d . U . . . C1 C 0.7813(7) 0.7606(7) 0.0671(5) 0.046(4) Uani 1 1 d DG U . . . H1A H 0.807908 0.781791 0.023481 0.055 Uiso 1 1 calc R U . . . H1B H 0.822622 0.726725 0.090623 0.055 Uiso 1 1 calc R U . . . C2 C 0.7037(7) 0.7064(7) 0.0643(5) 0.042(4) Uani 1 1 d DG U . . . H2A H 0.705317 0.694301 0.020894 0.051 Uiso 1 1 calc R U . . . H2B H 0.652485 0.738325 0.072698 0.051 Uiso 1 1 calc R U . . . C3 C 0.8511(9) 0.9705(7) 0.1388(7) 0.059(6) Uani 1 1 d DG U . . . H3 H 0.818355 1.020450 0.123308 0.071 Uiso 1 1 calc R U . . . C4 C 0.9466(9) 0.9803(8) 0.1160(7) 0.095(11) Uani 1 1 d DG U . . . H4A H 0.955025 0.999478 0.069877 0.143 Uiso 1 1 calc R U . . . H4B H 0.970724 1.020445 0.137169 0.143 Uiso 1 1 calc R U . . . H4C H 0.974013 0.926982 0.126497 0.143 Uiso 1 1 calc R U . . . C5 C 0.8335(9) 0.9399(7) 0.2120(7) 0.065(8) Uani 1 1 d DG U . . . H5A H 0.773120 0.934609 0.224405 0.098 Uiso 1 1 calc R U . . . H5B H 0.859765 0.886265 0.223491 0.098 Uiso 1 1 calc R U . . . H5C H 0.856476 0.979728 0.234164 0.098 Uiso 1 1 calc R U . . . C6 C 0.6934(10) 0.9351(8) 0.0034(7) 0.050(5) Uani 1 1 d DG U . . . H6 H 0.713229 0.887604 -0.017133 0.060 Uiso 1 1 calc R U . . . C7 C 0.7606(11) 1.0051(8) -0.0132(7) 0.062(8) Uani 1 1 d DG U . . . H7A H 0.768805 1.024180 -0.059323 0.093 Uiso 1 1 calc R U . . . H7B H 0.741828 1.051068 0.007801 0.093 Uiso 1 1 calc R U . . . H7C H 0.813321 0.983948 0.001378 0.093 Uiso 1 1 calc R U . . . C8 C 0.6071(11) 0.9641(9) -0.0179(8) 0.073(11) Uani 1 1 d DG U . . . H8A H 0.612866 0.981785 -0.064098 0.110 Uiso 1 1 calc R U . . . H8B H 0.566843 0.918426 -0.005469 0.110 Uiso 1 1 calc R U . . . H8C H 0.587281 1.010244 0.002619 0.110 Uiso 1 1 calc R U . . . C9 C 0.8063(8) 0.5426(8) 0.0331(6) 0.049(5) Uani 1 1 d DG U . . . H9 H 0.768423 0.568069 0.001540 0.058 Uiso 1 1 calc R U . . . C10 C 0.8974(8) 0.5758(9) 0.0121(6) 0.063(9) Uani 1 1 d DG U . . . H10A H 0.917384 0.562233 -0.029486 0.094 Uiso 1 1 calc R U . . . H10B H 0.898242 0.635755 0.009166 0.094 Uiso 1 1 calc R U . . . H10C H 0.933839 0.550322 0.043380 0.094 Uiso 1 1 calc R U . . . C11 C 0.8030(9) 0.4464(9) 0.0417(8) 0.077(10) Uani 1 1 d DG U . . . H11A H 0.820338 0.429747 0.000759 0.115 Uiso 1 1 calc R U . . . H11B H 0.840618 0.422311 0.072467 0.115 Uiso 1 1 calc R U . . . H11C H 0.745855 0.426982 0.057138 0.115 Uiso 1 1 calc R U . . . C12 C 0.5656(8) 0.4962(9) 0.1521(8) 0.055(5) Uani 1 1 d DG U . . . H12 H 0.594133 0.467267 0.188508 0.066 Uiso 1 1 calc R U . . . C13 C 0.4909(8) 0.5512(10) 0.1729(8) 0.072(6) Uani 1 1 d DG U . . . H13A H 0.449655 0.516913 0.203014 0.108 Uiso 1 1 calc R U . . . H13B H 0.511725 0.594142 0.193172 0.108 Uiso 1 1 calc R U . . . H13C H 0.464748 0.577001 0.135442 0.108 Uiso 1 1 calc DR U . . . C14 C 0.5386(9) 0.4369(10) 0.1090(9) 0.082(10) Uani 1 1 d DG U . . . H14A H 0.502480 0.393221 0.134956 0.123 Uiso 1 1 calc R U . . . H14B H 0.508096 0.468050 0.075811 0.123 Uiso 1 1 calc R U . . . H14C H 0.588252 0.412392 0.089342 0.123 Uiso 1 1 calc R U . . . C15 C 0.9068(7) 0.5620(7) 0.2404(6) 0.045(4) Uani 1 1 d DG U . . . H15A H 0.862223 0.547620 0.216351 0.054 Uiso 1 1 calc R U . . . H15B H 0.960226 0.543266 0.220262 0.054 Uiso 1 1 calc R U . . . C16 C 0.8908(9) 0.5117(8) 0.3094(7) 0.044(4) Uani 1 1 d DG U . . . H16A H 0.914373 0.544955 0.336965 0.053 Uiso 1 1 d DR U . . . H16B H 0.919443 0.457890 0.314689 0.053 Uiso 1 1 d R U . . . C17 C 1.0513(6) 0.7260(8) 0.1337(7) 0.055(6) Uani 1 1 d DG U . . . H17 H 1.082518 0.748227 0.164393 0.066 Uiso 1 1 calc R U . . . C18 C 1.0884(7) 0.6436(9) 0.1172(7) 0.074(9) Uani 1 1 d DG U . . . H18A H 1.093638 0.604449 0.156579 0.111 Uiso 1 1 calc R U . . . H18B H 1.051411 0.620439 0.091936 0.111 Uiso 1 1 calc R U . . . H18C H 1.143607 0.654304 0.092824 0.111 Uiso 1 1 calc R U . . . C19 C 1.0416(7) 0.7909(9) 0.0725(6) 0.086(10) Uani 1 1 d DG U . . . H19A H 1.018206 0.841619 0.084614 0.129 Uiso 1 1 calc R U . . . H19B H 1.096386 0.802771 0.047776 0.129 Uiso 1 1 calc R U . . . H19C H 1.004191 0.768906 0.046888 0.129 Uiso 1 1 calc R U . . . C20 C 0.9798(9) 0.7502(9) 0.3200(7) 0.049(5) Uani 1 1 d DG U . . . H20 H 0.930427 0.787291 0.316234 0.058 Uiso 1 1 calc R U . . . C21 C 1.0620(10) 0.8011(10) 0.2964(8) 0.077(10) Uani 1 1 d DG U . . . H21A H 1.066225 0.843285 0.322534 0.116 Uiso 1 1 calc R U . . . H21B H 1.110010 0.764302 0.299968 0.116 Uiso 1 1 calc R U . . . H21C H 1.061163 0.827661 0.251963 0.116 Uiso 1 1 calc R U . . . C22 C 0.978(2) 0.703(2) 0.3898(9) 0.076(9) Uani 1 1 d D U . . . H22A H 0.981830 0.643680 0.390069 0.115 Uiso 1 1 calc R U . . . H22B H 0.926186 0.715033 0.414651 0.115 Uiso 1 1 calc DR U . . . H22C H 1.025800 0.720827 0.408528 0.115 Uiso 1 1 calc R U . . . C23 C 0.793(2) 0.4944(17) 0.4629(17) 0.045(5) Uani 1 1 d DG U . . . H23 H 0.838734 0.460849 0.482426 0.054 Uiso 1 1 calc R U . . . C24 C 0.825(2) 0.5832(18) 0.4319(17) 0.075(8) Uani 1 1 d D U . . . H24A H 0.885851 0.585219 0.429069 0.113 Uiso 1 1 calc DR U . . . H24B H 0.800929 0.622528 0.457963 0.113 Uiso 1 1 calc R U . . . H24C H 0.807600 0.597695 0.389187 0.113 Uiso 1 1 calc DR U . . . C25 C 0.7152(15) 0.4969(14) 0.5129(8) 0.062(9) Uani 1 1 d DG U . . . H25A H 0.731003 0.521018 0.548154 0.092 Uiso 1 1 calc R U . . . H25B H 0.671710 0.530521 0.492807 0.092 Uiso 1 1 calc R U . . . H25C H 0.693897 0.440811 0.529051 0.092 Uiso 1 1 calc R U . . . C26 C 0.7642(12) 0.3556(10) 0.3013(9) 0.044(5) Uani 1 1 d DG U . . . H26 H 0.822666 0.354400 0.312472 0.053 Uiso 1 1 calc R U . . . C27 C 0.7631(14) 0.3405(11) 0.2320(9) 0.062(9) Uani 1 1 d DG U . . . H27A H 0.787066 0.286475 0.228363 0.093 Uiso 1 1 calc R U . . . H27B H 0.705401 0.342019 0.221799 0.093 Uiso 1 1 calc R U . . . H27C H 0.795985 0.383507 0.202334 0.093 Uiso 1 1 calc R U . . . C28 C 0.7079(13) 0.2934(10) 0.3513(10) 0.061(8) Uani 1 1 d DG U . . . H28A H 0.729832 0.237588 0.352151 0.091 Uiso 1 1 calc R U . . . H28B H 0.707554 0.308044 0.393347 0.091 Uiso 1 1 calc R U . . . H28C H 0.650851 0.295400 0.339715 0.091 Uiso 1 1 calc R U . . . C29 C 0.4735(12) 0.8606(12) 0.1886(9) 0.039(4) Uani 1 1 d DG U . . . H29A H 0.528142 0.880474 0.165447 0.046 Uiso 1 1 calc R U . . . H29B H 0.429604 0.882934 0.161892 0.046 Uiso 1 1 calc R U . . . C30 C 0.4599(14) 0.8939(13) 0.2524(10) 0.038(4) Uani 1 1 d DG U . . . H30A H 0.427192 0.852866 0.285040 0.046 Uiso 1 1 calc R U . . . H30B H 0.427077 0.945246 0.246142 0.046 Uiso 1 1 calc R U . . . C31 C 0.4183(13) 0.7530(14) 0.0783(9) 0.052(5) Uani 1 1 d DG U . . . H31 H 0.452414 0.801424 0.054483 0.062 Uiso 1 1 calc R U . . . C32 C 0.4381(15) 0.6930(15) 0.0304(10) 0.083(10) Uani 1 1 d DG U . . . H32A H 0.405849 0.708871 -0.005645 0.124 Uiso 1 1 calc R U . . . H32B H 0.497841 0.695961 0.015026 0.124 Uiso 1 1 calc R U . . . H32C H 0.423188 0.636623 0.051648 0.124 Uiso 1 1 calc R U . . . C33 C 0.3312(16) 0.794(2) 0.0799(16) 0.074(8) Uani 1 1 d D U . . . H33A H 0.312579 0.801226 0.037567 0.112 Uiso 1 1 calc R U . . . H33B H 0.291294 0.758522 0.110486 0.112 Uiso 1 1 calc DR U . . . H33C H 0.334703 0.847615 0.092603 0.112 Uiso 1 1 calc R U . . . C34 C 0.329(3) 0.649(2) 0.2588(13) 0.051(5) Uani 1 1 d DG U . . . H34 H 0.271943 0.660688 0.279160 0.061 Uiso 1 1 calc R U . . . C35 C 0.3233(10) 0.6242(18) 0.1932(11) 0.078(7) Uani 1 1 d D U . . . H35A H 0.265917 0.631269 0.182497 0.117 Uiso 1 1 calc R U . . . H35B H 0.339409 0.566415 0.195052 0.117 Uiso 1 1 calc DR U . . . H35C H 0.361005 0.659257 0.160587 0.117 Uiso 1 1 calc DR U . . . C36 C 0.378(3) 0.5911(14) 0.3070(13) 0.067(8) Uani 1 1 d DG U . . . H36A H 0.347771 0.538437 0.320975 0.100 Uiso 1 1 calc R U . . . H36B H 0.433523 0.581353 0.286570 0.100 Uiso 1 1 calc R U . . . H36C H 0.382566 0.617007 0.343871 0.100 Uiso 1 1 calc R U . . . C37 C 0.5825(14) 0.9524(12) 0.3913(8) 0.044(5) Uani 1 1 d DG U . . . H37 H 0.641750 0.951062 0.371594 0.053 Uiso 1 1 calc R U . . . C38 C 0.5669(17) 0.8738(13) 0.4445(8) 0.053(8) Uani 1 1 d DG U . . . H38A H 0.603576 0.875491 0.477347 0.080 Uiso 1 1 calc R U . . . H38B H 0.508536 0.872440 0.463464 0.080 Uiso 1 1 calc R U . . . H38C H 0.578675 0.824341 0.425903 0.080 Uiso 1 1 calc R U . . . C39 C 0.5701(18) 1.0344(13) 0.4181(9) 0.064(10) Uani 1 1 d DG U . . . H39A H 0.606403 1.034513 0.451471 0.096 Uiso 1 1 calc R U . . . H39B H 0.584467 1.081497 0.383721 0.096 Uiso 1 1 calc R U . . . H39C H 0.511787 1.038578 0.435808 0.096 Uiso 1 1 calc R U . . . C40 C 0.5727(14) 1.0760(10) 0.2128(9) 0.045(5) Uani 1 1 d DG U . . . H40 H 0.517935 1.082418 0.238503 0.054 Uiso 1 1 calc R U . . . C41 C 0.6423(15) 1.1325(11) 0.2278(10) 0.062(9) Uani 1 1 d DG U . . . H41A H 0.645819 1.122065 0.273678 0.092 Uiso 1 1 calc R U . . . H41B H 0.696060 1.120202 0.205372 0.092 Uiso 1 1 calc R U . . . H41C H 0.628482 1.190406 0.213828 0.092 Uiso 1 1 calc R U . . . C42 C 0.5646(19) 1.0904(12) 0.1398(9) 0.052(8) Uani 1 1 d DG U . . . H42A H 0.520697 1.054319 0.131982 0.079 Uiso 1 1 calc R U . . . H42B H 0.550169 1.148007 0.125132 0.079 Uiso 1 1 calc R U . . . H42C H 0.617747 1.077803 0.116676 0.079 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 0.0321(9) 0.0306(9) 0.0328(8) -0.0146(7) -0.0029(7) -0.0039(7) W2 0.0454(10) 0.0475(10) 0.0190(7) -0.0111(7) -0.0040(7) -0.0166(8) W3 0.0311(9) 0.0432(10) 0.0227(8) -0.0039(7) -0.0006(7) 0.0051(7) W4 0.0253(8) 0.0345(9) 0.0330(8) -0.0154(7) 0.0016(7) 0.0031(7) W5 0.0355(9) 0.0381(9) 0.0146(7) -0.0093(6) 0.0021(6) -0.0102(7) W6 0.0309(9) 0.0349(9) 0.0213(7) -0.0014(7) 0.0049(6) 0.0041(7) W7 0.0286(9) 0.0353(9) 0.0296(8) -0.0030(7) 0.0066(7) -0.0192(7) W8 0.0155(8) 0.0549(11) 0.0376(9) -0.0154(8) 0.0062(7) -0.0167(7) W9 0.0181(8) 0.0541(11) 0.0196(7) -0.0079(7) 0.0121(6) -0.0064(7) W10 0.0223(8) 0.0445(10) 0.0170(7) -0.0096(7) 0.0102(6) -0.0067(7) W11 0.0248(8) 0.0300(9) 0.0231(7) -0.0019(6) 0.0039(6) -0.0099(7) W12 0.0107(7) 0.0385(9) 0.0294(8) -0.0131(7) 0.0089(6) -0.0109(6) Sm1 0.0156(9) 0.0313(10) 0.0192(9) -0.0111(8) 0.0055(7) -0.0046(7) O1 0.032(5) 0.044(5) 0.026(5) -0.007(5) 0.000(5) -0.007(5) O2 0.032(5) 0.044(5) 0.027(5) -0.007(5) 0.005(5) -0.003(5) O3 0.031(5) 0.042(5) 0.025(5) -0.007(5) 0.005(5) -0.005(5) O4 0.029(5) 0.045(5) 0.027(5) -0.007(5) 0.005(5) -0.008(5) O1' 0.028(5) 0.041(5) 0.025(5) -0.007(5) 0.003(5) -0.008(5) O2' 0.029(5) 0.043(5) 0.026(5) -0.009(5) 0.001(5) -0.007(5) O3' 0.032(5) 0.045(5) 0.026(5) -0.006(5) 0.005(5) -0.005(5) O4' 0.032(5) 0.043(5) 0.027(5) -0.008(5) 0.006(5) -0.006(5) O5 0.036(5) 0.049(5) 0.034(5) -0.004(5) -0.001(5) -0.007(5) O6 0.039(5) 0.049(6) 0.031(5) -0.009(5) 0.008(5) -0.002(5) O7 0.037(5) 0.051(5) 0.032(5) -0.005(5) 0.000(5) -0.003(5) O8 0.034(5) 0.046(5) 0.034(5) -0.004(5) -0.001(5) -0.004(5) O9 0.037(5) 0.044(5) 0.031(5) -0.007(5) 0.012(5) -0.002(5) O10 0.039(5) 0.050(6) 0.032(5) -0.005(5) 0.002(5) -0.006(5) O11 0.036(5) 0.048(5) 0.030(5) -0.007(5) 0.000(5) -0.008(5) O12 0.036(5) 0.046(5) 0.031(5) -0.005(5) 0.006(5) -0.005(5) O13 0.036(5) 0.052(5) 0.033(5) -0.002(5) 0.007(5) -0.004(5) O14 0.032(5) 0.052(5) 0.035(5) -0.001(5) -0.001(5) -0.007(5) O15 0.029(5) 0.044(5) 0.034(5) -0.002(5) 0.010(5) -0.010(5) O16 0.033(5) 0.044(5) 0.031(5) -0.007(5) 0.015(5) -0.008(5) O17 0.038(5) 0.049(5) 0.034(5) -0.007(5) 0.001(5) -0.003(5) O18 0.035(5) 0.053(5) 0.032(5) -0.004(5) 0.001(5) -0.007(5) O19 0.035(5) 0.050(5) 0.031(5) -0.011(5) 0.004(5) -0.002(5) O20 0.035(5) 0.050(6) 0.034(5) -0.002(5) -0.004(5) -0.007(5) O21 0.029(5) 0.044(5) 0.032(5) -0.001(5) 0.007(5) -0.011(5) O22 0.033(5) 0.043(5) 0.030(5) -0.007(5) 0.012(5) -0.005(5) O23 0.034(5) 0.046(5) 0.026(5) -0.008(5) -0.001(5) -0.007(5) O24 0.034(5) 0.040(5) 0.029(5) -0.007(5) 0.006(5) -0.005(5) O25 0.034(5) 0.047(6) 0.030(5) -0.002(5) 0.010(5) -0.001(5) O26 0.036(6) 0.046(6) 0.030(5) -0.009(5) 0.004(5) -0.003(5) O27 0.040(6) 0.044(6) 0.029(5) -0.008(5) -0.002(5) 0.000(6) O28 0.038(5) 0.047(6) 0.033(5) -0.005(5) -0.006(5) -0.001(5) O29 0.049(13) 0.043(13) 0.064(13) -0.027(11) 0.003(12) -0.005(11) O30 0.044(11) 0.048(11) 0.023(9) -0.008(9) 0.000(9) -0.008(10) O31 0.043(13) 0.060(14) 0.030(11) 0.008(11) 0.016(11) 0.003(12) O32 0.053(13) 0.043(13) 0.065(13) -0.022(12) 0.002(12) 0.013(12) O33 0.012(10) 0.057(13) 0.018(10) 0.003(10) 0.009(9) -0.008(10) O34 0.028(11) 0.046(12) 0.026(11) 0.005(10) 0.003(10) 0.011(10) O35 0.062(12) 0.078(13) 0.035(11) -0.003(11) 0.006(11) -0.022(12) O36 0.014(10) 0.063(13) 0.059(12) -0.010(11) -0.006(10) -0.003(10) O37 0.020(10) 0.048(11) 0.038(10) 0.023(9) 0.004(9) 0.016(9) O38 0.034(12) 0.052(13) 0.029(11) 0.025(11) 0.011(10) 0.009(11) O39 0.058(12) 0.056(12) 0.031(10) -0.007(10) 0.006(10) -0.022(10) O40 0.018(10) 0.037(11) 0.051(11) 0.009(9) -0.008(9) -0.014(9) O41 0.031(5) 0.049(5) 0.038(5) -0.021(5) 0.006(5) -0.002(5) O42 0.040(7) 0.060(7) 0.050(7) -0.016(7) 0.008(7) -0.009(7) O43 0.045(8) 0.057(8) 0.042(7) -0.018(7) 0.003(7) -0.005(7) O44 0.036(5) 0.050(5) 0.037(5) -0.019(5) 0.004(5) -0.008(5) O45 0.041(7) 0.055(7) 0.038(7) -0.019(7) 0.012(7) -0.006(7) O46 0.044(8) 0.061(8) 0.044(7) -0.020(7) 0.000(7) -0.006(7) O47 0.029(6) 0.047(6) 0.044(6) -0.023(6) 0.006(6) -0.007(6) O48 0.035(7) 0.061(7) 0.053(7) -0.017(7) 0.014(7) -0.009(7) O49 0.041(8) 0.056(8) 0.056(8) -0.024(7) 0.002(7) -0.011(7) O50 0.033(6) 0.043(6) 0.041(6) -0.017(6) 0.005(6) -0.008(6) O51 0.046(8) 0.049(8) 0.048(8) -0.015(7) 0.003(8) -0.005(8) O52 0.041(8) 0.048(8) 0.046(7) -0.019(7) -0.004(7) -0.008(7) O53 0.030(6) 0.048(6) 0.035(6) -0.022(5) 0.005(5) -0.005(6) O54 0.037(7) 0.060(7) 0.046(7) -0.025(7) 0.004(7) -0.012(7) O55 0.035(7) 0.056(8) 0.048(7) -0.027(7) 0.003(7) -0.008(7) O56 0.029(6) 0.049(6) 0.035(6) -0.021(6) 0.001(6) -0.001(6) O57 0.036(8) 0.052(8) 0.041(8) -0.027(7) -0.001(7) 0.005(7) O58 0.033(7) 0.051(7) 0.043(7) -0.021(7) 0.002(7) -0.004(7) O59 0.030(10) 0.053(10) 0.031(9) -0.021(9) 0.007(8) 0.005(9) O60 0.041(12) 0.059(13) 0.052(12) -0.014(11) 0.016(11) -0.004(11) P1 0.014(2) 0.023(3) 0.006(2) -0.005(2) 0.003(2) -0.006(2) P2 0.036(5) 0.048(5) 0.035(4) -0.015(4) 0.007(4) -0.014(4) P4 0.023(4) 0.046(5) 0.042(5) -0.018(4) 0.012(4) -0.011(4) P5 0.033(5) 0.039(5) 0.035(4) -0.020(4) 0.004(4) -0.005(4) P6 0.023(4) 0.043(5) 0.035(4) -0.018(4) -0.001(4) -0.012(4) P3 0.033(4) 0.047(5) 0.030(4) -0.019(4) 0.005(4) -0.007(4) P7 0.021(4) 0.044(5) 0.032(4) -0.027(4) 0.002(4) -0.002(4) C1 0.041(7) 0.056(7) 0.040(7) -0.015(6) 0.010(6) -0.009(6) C2 0.037(7) 0.054(7) 0.037(7) -0.019(7) 0.007(7) -0.001(7) C3 0.049(10) 0.067(10) 0.060(10) -0.013(9) 0.005(9) -0.011(9) C4 0.077(19) 0.10(2) 0.09(2) -0.003(19) 0.023(19) -0.025(19) C5 0.052(14) 0.076(15) 0.069(14) -0.019(14) 0.002(14) -0.019(14) C6 0.048(9) 0.059(9) 0.044(9) -0.017(9) 0.005(9) -0.005(9) C7 0.067(16) 0.071(16) 0.047(15) -0.017(14) 0.009(14) 0.003(15) C8 0.08(2) 0.09(2) 0.056(19) -0.022(19) -0.012(19) 0.01(2) C9 0.044(9) 0.062(9) 0.041(9) -0.019(9) 0.006(9) -0.004(9) C10 0.051(16) 0.074(17) 0.055(16) -0.006(15) 0.017(15) 0.009(16) C11 0.071(17) 0.083(17) 0.071(17) -0.010(16) 0.009(16) -0.001(17) C12 0.049(9) 0.063(9) 0.053(9) -0.015(9) 0.002(9) -0.013(9) C13 0.063(11) 0.083(11) 0.066(11) -0.011(10) 0.010(10) -0.010(11) C14 0.077(19) 0.093(19) 0.072(18) -0.009(18) 0.003(18) 0.001(18) C15 0.037(7) 0.052(7) 0.047(7) -0.020(6) 0.006(6) -0.008(6) C16 0.037(7) 0.050(7) 0.048(7) -0.019(7) 0.004(7) -0.010(7) C17 0.040(10) 0.065(10) 0.058(10) -0.017(10) 0.014(10) -0.007(10) C18 0.056(16) 0.075(16) 0.080(16) -0.007(15) 0.029(15) -0.015(15) C19 0.072(18) 0.086(18) 0.084(18) 0.002(17) 0.029(17) -0.022(17) C20 0.037(9) 0.056(10) 0.054(9) -0.025(9) 0.014(9) -0.001(9) C21 0.070(19) 0.070(18) 0.093(19) -0.029(17) 0.008(18) -0.018(17) C22 0.069(16) 0.079(16) 0.080(16) -0.017(15) 0.001(15) 0.003(15) C23 0.042(10) 0.049(10) 0.045(10) -0.019(9) 0.000(9) -0.011(9) C24 0.071(14) 0.076(14) 0.077(14) -0.012(14) -0.001(14) -0.005(14) C25 0.055(18) 0.067(18) 0.062(17) -0.019(16) 0.012(16) -0.017(17) C26 0.040(10) 0.047(10) 0.049(10) -0.020(9) -0.002(9) -0.003(9) C27 0.076(18) 0.057(17) 0.064(17) -0.038(15) -0.010(17) -0.006(17) C28 0.053(15) 0.058(15) 0.073(15) -0.023(14) 0.006(15) 0.008(14) C29 0.030(7) 0.051(7) 0.040(7) -0.024(7) 0.000(6) -0.005(7) C30 0.030(7) 0.050(7) 0.039(7) -0.025(7) 0.002(7) -0.004(7) C31 0.044(10) 0.064(10) 0.050(10) -0.025(9) 0.003(9) -0.007(9) C32 0.084(19) 0.092(19) 0.072(18) -0.023(18) 0.003(18) 0.004(18) C33 0.063(14) 0.087(14) 0.072(14) -0.016(14) 0.002(14) -0.010(14) C34 0.042(9) 0.061(10) 0.053(9) -0.022(9) 0.003(9) -0.012(9) C35 0.068(12) 0.085(12) 0.076(12) -0.006(12) 0.004(12) -0.010(12) C36 0.060(15) 0.070(15) 0.069(14) -0.021(14) 0.010(14) -0.007(14) C37 0.037(10) 0.057(10) 0.043(10) -0.024(9) 0.000(9) -0.001(9) C38 0.054(16) 0.063(16) 0.047(15) -0.028(14) 0.003(14) 0.011(15) C39 0.06(2) 0.07(2) 0.058(19) -0.025(18) 0.004(18) -0.009(19) C40 0.039(10) 0.054(10) 0.047(10) -0.024(9) 0.001(9) -0.006(9) C41 0.053(16) 0.067(17) 0.066(16) -0.019(15) -0.001(15) -0.014(15) C42 0.047(16) 0.063(16) 0.052(15) -0.026(14) -0.002(14) -0.008(15) 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' Sm Sm -0.1638 3.4418 '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 101.9(13) . . ? O29 W1 O20 100.7(14) . . ? O11 W1 O20 157.3(12) . . ? O29 W1 O10 103.3(14) . . ? O11 W1 O10 87.2(12) . . ? O20 W1 O10 86.6(12) . . ? O29 W1 O5 104.1(14) . . ? O11 W1 O5 86.1(11) . . ? O20 W1 O5 89.4(12) . . ? O10 W1 O5 152.5(12) . . ? O29 W1 O1 157.8(12) . . ? O11 W1 O1 94.0(11) . . ? O20 W1 O1 64.6(12) . . ? O10 W1 O1 92.8(11) . . ? O5 W1 O1 61.2(11) . . ? O29 W1 O4' 158.1(12) . . ? O11 W1 O4' 64.1(11) . . ? O20 W1 O4' 93.9(11) . . ? O10 W1 O4' 61.1(11) . . ? O5 W1 O4' 92.1(10) . . ? O30 W2 O5 103.4(13) . . ? O30 W2 O21 98.6(12) . . ? O5 W2 O21 87.3(12) . . ? O30 W2 O12 100.9(12) . . ? O5 W2 O12 86.7(12) . . ? O21 W2 O12 160.4(11) . . ? O30 W2 O6 99.3(13) . . ? O5 W2 O6 157.2(12) . . ? O21 W2 O6 91.4(12) . . ? O12 W2 O6 87.1(12) . . ? O30 W2 O3' 159.1(11) . . ? O5 W2 O3' 90.7(11) . . ? O21 W2 O3' 97.4(10) . . ? O12 W2 O3' 64.2(10) . . ? O6 W2 O3' 66.9(10) . . ? O30 W2 O1 157.2(11) . . ? O5 W2 O1 61.7(11) . . ? O21 W2 O1 65.3(11) . . ? O12 W2 O1 95.5(11) . . ? O6 W2 O1 97.2(11) . . ? O31 W3 O13 103.0(13) . . ? O31 W3 O7 104.8(14) . . ? O13 W3 O7 88.8(12) . . ? O31 W3 O22 102.1(13) . . ? O13 W3 O22 154.9(12) . . ? O7 W3 O22 86.3(11) . . ? O31 W3 O6 98.6(13) . . ? O13 W3 O6 90.0(12) . . ? O7 W3 O6 156.3(12) . . ? O22 W3 O6 84.8(11) . . ? O31 W3 O2 157.2(13) . . ? O13 W3 O2 95.1(11) . . ? O7 W3 O2 61.4(11) . . ? O22 W3 O2 61.0(11) . . ? O6 W3 O2 95.1(11) . . ? O31 W3 O3' 158.6(12) . . ? O13 W3 O3' 64.5(11) . . ? O7 W3 O3' 92.6(11) . . ? O22 W3 O3' 91.1(10) . . ? O6 W3 O3' 65.6(10) . . ? O32 W4 O23 104.4(14) . . ? O32 W4 O7 100.4(14) . . ? O23 W4 O7 88.1(11) . . ? O32 W4 O8 105.1(14) . . ? O23 W4 O8 84.1(11) . . ? O7 W4 O8 154.5(12) . . ? O32 W4 O14 101.3(14) . . ? O23 W4 O14 154.3(12) . . ? O7 W4 O14 87.8(12) . . ? O8 W4 O14 88.8(12) . . ? O32 W4 O2' 161.1(12) . . ? O23 W4 O2' 90.3(11) . . ? O7 W4 O2' 91.7(11) . . ? O8 W4 O2' 64.1(11) . . ? O14 W4 O2' 64.5(11) . . ? O32 W4 O2 155.6(12) . . ? O23 W4 O2 61.7(11) . . ? O7 W4 O2 61.3(11) . . ? O8 W4 O2 93.8(11) . . ? O14 W4 O2 94.3(11) . . ? O33 W5 O24 102.1(11) . . ? O33 W5 O15 98.4(11) . . ? O24 W5 O15 159.5(11) . . ? O33 W5 O8 104.7(13) . . ? O24 W5 O8 85.8(11) . . ? O15 W5 O8 89.7(12) . . ? O33 W5 O9 98.5(12) . . ? O24 W5 O9 86.4(11) . . ? O15 W5 O9 90.0(11) . . ? O8 W5 O9 156.6(11) . . ? O33 W5 O3 156.7(10) . . ? O24 W5 O3 64.2(11) . . ? O15 W5 O3 96.2(11) . . ? O8 W5 O3 93.3(11) . . ? O9 W5 O3 63.4(11) . . ? O33 W5 O2' 159.6(10) . . ? O24 W5 O2' 93.7(10) . . ? O15 W5 O2' 66.5(10) . . ? O8 W5 O2' 63.3(11) . . ? O9 W5 O2' 95.3(10) . . ? O34 W6 O25 99.0(12) . . ? O34 W6 O9 98.6(12) . . ? O25 W6 O9 87.0(12) . . ? O34 W6 O16 103.1(12) . . ? O25 W6 O16 157.8(12) . . ? O9 W6 O16 87.8(11) . . ? O34 W6 O10 105.6(13) . . ? O25 W6 O10 90.2(12) . . ? O9 W6 O10 155.8(12) . . ? O16 W6 O10 85.7(11) . . ? O34 W6 O4' 161.7(11) . . ? O25 W6 O4' 94.5(11) . . ? O9 W6 O4' 94.4(11) . . ? O16 W6 O4' 64.5(11) . . ? O10 W6 O4' 61.8(11) . . ? O34 W6 O3 154.8(11) . . ? O25 W6 O3 63.7(11) . . ? O9 W6 O3 64.1(11) . . ? O16 W6 O3 94.8(11) . . ? O10 W6 O3 93.2(11) . . ? O35 W7 O19 99.9(14) . . ? O35 W7 O17 104.8(15) . . ? O19 W7 O17 89.6(12) . . ? O35 W7 O16 103.0(14) . . ? O19 W7 O16 88.2(11) . . ? O17 W7 O16 152.1(12) . . ? O35 W7 O11 104.3(14) . . ? O19 W7 O11 155.7(12) . . ? O17 W7 O11 81.6(11) . . ? O16 W7 O11 89.0(11) . . ? O35 W7 O4' 160.6(13) . . ? O19 W7 O4' 93.9(11) . . ? O17 W7 O4' 88.7(11) . . ? O16 W7 O4' 63.7(10) . . ? O11 W7 O4' 63.4(11) . . ? O35 W7 O4 155.8(14) . . ? O19 W7 O4 64.2(11) . . ? O17 W7 O4 59.4(11) . . ? O16 W7 O4 95.0(11) . . ? O11 W7 O4 92.0(11) . . ? O36 W8 O18 108.1(13) . . ? O36 W8 O17 105.7(14) . . ? O18 W8 O17 87.9(12) . . ? O36 W8 O12 100.3(13) . . ? O18 W8 O12 151.4(12) . . ? O17 W8 O12 87.4(11) . . ? O36 W8 O13 102.2(14) . . ? O18 W8 O13 83.7(12) . . ? O17 W8 O13 152.1(12) . . ? O12 W8 O13 87.4(11) . . ? O36 W8 O3' 158.9(12) . . ? O18 W8 O3' 87.5(10) . . ? O17 W8 O3' 88.5(11) . . ? O12 W8 O3' 64.2(11) . . ? O13 W8 O3' 64.6(11) . . ? O36 W8 O4 158.0(12) . . ? O18 W8 O4 57.7(11) . . ? O17 W8 O4 60.1(12) . . ? O12 W8 O4 95.9(11) . . ? O13 W8 O4 93.3(11) . . ? O37 W9 O18 109.2(13) . . ? O37 W9 O14 103.6(13) . . ? O18 W9 O14 87.4(12) . . ? O37 W9 O15 98.2(12) . . ? O18 W9 O15 152.7(11) . . ? O14 W9 O15 87.4(12) . . ? O37 W9 O19 98.9(13) . . ? O18 W9 O19 87.7(12) . . ? O14 W9 O19 157.4(11) . . ? O15 W9 O19 86.9(11) . . ? O37 W9 O4 156.9(13) . . ? O18 W9 O4 57.9(11) . . ? O14 W9 O4 95.3(11) . . ? O15 W9 O4 95.9(10) . . ? O19 W9 O4 63.6(11) . . ? O37 W9 O2' 158.5(13) . . ? O18 W9 O2' 88.3(10) . . ? O14 W9 O2' 63.7(10) . . ? O15 W9 O2' 65.4(10) . . ? O19 W9 O2' 94.1(10) . . ? O38 W10 O28 100.7(13) . . ? O38 W10 O21 99.8(13) . . ? O28 W10 O21 159.5(11) . . ? O38 W10 O26 98.9(13) . . ? O28 W10 O26 85.5(11) . . ? O21 W10 O26 90.2(11) . . ? O38 W10 O20 103.2(13) . . ? O28 W10 O20 89.4(11) . . ? O21 W10 O20 87.2(11) . . ? O26 W10 O20 157.9(11) . . ? O38 W10 O1' 159.0(13) . . ? O28 W10 O1' 65.4(10) . . ? O21 W10 O1' 94.6(10) . . ? O26 W10 O1' 65.6(10) . . ? O20 W10 O1' 92.7(10) . . ? O38 W10 O1 157.7(13) . . ? O28 W10 O1 96.5(11) . . ? O21 W10 O1 64.1(10) . . ? O26 W10 O1 96.6(10) . . ? O20 W10 O1 62.6(11) . . ? O39 W11 O26 101.6(13) . . ? O39 W11 O22 100.5(14) . . ? O26 W11 O22 89.8(11) . . ? O39 W11 O23 101.8(13) . . ? O26 W11 O23 156.4(12) . . ? O22 W11 O23 89.3(10) . . ? O39 W11 O27 102.2(14) . . ? O26 W11 O27 86.9(11) . . ? O22 W11 O27 157.3(12) . . ? O23 W11 O27 85.0(11) . . ? O39 W11 O2 153.4(13) . . ? O26 W11 O2 98.1(11) . . ? O22 W11 O2 61.7(11) . . ? O23 W11 O2 61.1(11) . . ? O27 W11 O2 96.6(11) . . ? O39 W11 O1' 163.1(12) . . ? O26 W11 O1' 66.2(10) . . ? O22 W11 O1' 91.5(10) . . ? O23 W11 O1' 90.2(10) . . ? O27 W11 O1' 66.7(10) . . ? O40 W12 O28 100.2(13) . . ? O40 W12 O27 99.9(13) . . ? O28 W12 O27 86.9(11) . . ? O40 W12 O24 101.2(13) . . ? O28 W12 O24 158.6(11) . . ? O27 W12 O24 90.8(11) . . ? O40 W12 O25 101.4(12) . . ? O28 W12 O25 88.7(11) . . ? O27 W12 O25 158.8(12) . . ? O24 W12 O25 85.8(11) . . ? O40 W12 O1' 159.6(11) . . ? O28 W12 O1' 64.8(10) . . ? O27 W12 O1' 66.9(11) . . ? O24 W12 O1' 94.8(10) . . ? O25 W12 O1' 92.4(10) . . ? O40 W12 O3 156.4(11) . . ? O28 W12 O3 96.4(11) . . ? O27 W12 O3 97.7(11) . . ? O24 W12 O3 62.8(11) . . ? O25 W12 O3 62.2(11) . . ? O53 Sm1 O47 145.9(9) . . ? O53 Sm1 O50 112.8(9) . . ? O47 Sm1 O50 79.8(10) . . ? O53 Sm1 O41 77.3(9) . . ? O47 Sm1 O41 77.8(10) . . ? O50 Sm1 O41 149.7(9) . . ? O53 Sm1 O56 77.8(9) . . ? O47 Sm1 O56 115.5(9) . . ? O50 Sm1 O56 137.0(9) . . ? O41 Sm1 O56 71.9(9) . . ? O53 Sm1 O44 75.3(9) . . ? O47 Sm1 O44 77.6(9) . . ? O50 Sm1 O44 75.9(9) . . ? O41 Sm1 O44 79.7(9) . . ? O56 Sm1 O44 144.4(9) . . ? O53 Sm1 O59 140.3(8) . . ? O47 Sm1 O59 72.2(8) . . ? O50 Sm1 O59 76.3(9) . . ? O41 Sm1 O59 115.0(9) . . ? O56 Sm1 O59 71.6(9) . . ? O44 Sm1 O59 141.9(9) . . ? O53 Sm1 O60 75.5(10) . . ? O47 Sm1 O60 136.7(10) . . ? O50 Sm1 O60 67.5(9) . . ? O41 Sm1 O60 141.6(9) . . ? O56 Sm1 O60 76.2(10) . . ? O44 Sm1 O60 118.2(10) . . ? O59 Sm1 O60 73.1(9) . . ? P1 O1 W1 123.2(18) . . ? P1 O1 W2 122.5(18) . . ? W1 O1 W2 94.0(8) . . ? P1 O1 W10 122.5(17) . . ? W1 O1 W10 93.6(8) . . ? W2 O1 W10 93.1(8) . . ? P1 O2 W11 123.4(18) . . ? P1 O2 W3 122.7(18) . . ? W11 O2 W3 93.7(8) . . ? P1 O2 W4 122.4(17) . . ? W11 O2 W4 93.5(8) . . ? W3 O2 W4 92.9(8) . . ? P1 O3 W5 123.5(17) . . ? P1 O3 W6 122.5(18) . . ? W5 O3 W6 93.6(8) . . ? P1 O3 W12 122.2(17) . . ? W5 O3 W12 93.4(8) . . ? W6 O3 W12 93.6(8) . . ? P1 O4 W9 122.9(18) . . ? P1 O4 W8 123.0(18) . . ? W9 O4 W8 93.8(8) . . ? P1 O4 W7 122.0(18) . . ? W9 O4 W7 93.2(8) . . ? W8 O4 W7 94.0(8) . . ? P1 O1' W10 124.5(16) . . ? P1 O1' W11 122.8(16) . . ? W10 O1' W11 93.3(7) . . ? P1 O1' W12 122.3(16) . . ? W10 O1' W12 92.9(8) . . ? W11 O1' W12 92.5(8) . . ? P1 O2' W4 125.1(16) . . ? P1 O2' W5 122.8(16) . . ? W4 O2' W5 93.6(7) . . ? P1 O2' W9 121.1(15) . . ? W4 O2' W9 93.3(8) . . ? W5 O2' W9 92.5(8) . . ? P1 O3' W8 124.8(16) . . ? P1 O3' W2 123.2(16) . . ? W8 O3' W2 93.9(8) . . ? P1 O3' W3 121.7(16) . . ? W8 O3' W3 92.4(7) . . ? W2 O3' W3 92.3(8) . . ? P1 O4' W6 124.1(17) . . ? P1 O4' W7 124.0(16) . . ? W6 O4' W7 93.5(7) . . ? P1 O4' W1 121.1(16) . . ? W6 O4' W1 93.0(8) . . ? W7 O4' W1 92.6(8) . . ? W2 O5 W1 142.1(16) . . ? W2 O6 W3 135.0(15) . . ? W4 O7 W3 144.2(16) . . ? W5 O8 W4 137.9(16) . . ? W6 O9 W5 138.7(15) . . ? W1 O10 W6 143.9(17) . . ? W1 O11 W7 138.7(15) . . ? W2 O12 W8 137.5(16) . . ? W3 O13 W8 137.7(16) . . ? W9 O14 W4 138.3(16) . . ? W5 O15 W9 135.4(14) . . ? W6 O16 W7 137.8(15) . . ? W8 O17 W7 144.4(16) . . ? W8 O18 W9 148.8(17) . . ? W7 O19 W9 138.5(15) . . ? W1 O20 W10 138.2(16) . . ? W2 O21 W10 137.4(14) . . ? W11 O22 W3 142.4(15) . . ? W4 O23 W11 141.9(15) . . ? W5 O24 W12 139.3(15) . . ? W6 O25 W12 140.1(15) . . ? W11 O26 W10 134.7(14) . . ? W12 O27 W11 133.8(15) . . ? W10 O28 W12 136.8(15) . . ? P2 O41 Sm1 146.8(17) . . ? P2 O42 C3 131.4(18) . . ? C6 O43 P2 122.1(18) . . ? P3 O44 Sm1 148.8(18) . . ? C9 O45 P3 128(2) . . ? C12 O46 P3 129(2) . . ? P4 O47 Sm1 148.7(17) . . ? P4 O48 C17 133(2) . . ? C20 O49 P4 131(2) . . ? P5 O50 Sm1 156.4(16) . . ? C23 O51 P5 123.8(18) . . ? C26 O52 P5 120(2) . . ? P6 O53 Sm1 155.0(17) . . ? C31 O54 P6 146.5(17) . . ? C34 O55 P6 131.8(18) . . ? P7 O56 Sm1 153.3(15) . . ? C37 O57 P7 122(2) . . ? P7 O58 C40 122.7(19) . . ? Sm1 O59 H59A 115.1 . . ? Sm1 O59 H59B 99.9 . . ? H59A O59 H59B 115.9 . . ? Sm1 O60 H60A 107.8 . . ? Sm1 O60 H60C 107.5 . . ? H60A O60 H60C 109.5 . . ? O3' P1 O1' 109.8(9) . . ? O3' P1 O4' 109.2(9) . . ? O1' P1 O4' 109.9(9) . . ? O3' P1 O2' 109.4(9) . . ? O1' P1 O2' 109.0(9) . . ? O4' P1 O2' 109.5(9) . . ? O1 P1 O4 109.4(9) . . ? O1 P1 O3 109.8(9) . . ? O4 P1 O3 109.5(9) . . ? O1 P1 O2 109.5(9) . . ? O4 P1 O2 109.5(9) . . ? O3 P1 O2 109.2(9) . . ? O42 P2 O41 117.8(15) . . ? O42 P2 O43 113.3(17) . . ? O41 P2 O43 100.9(15) . . ? O42 P2 C1 102.4(12) . . ? O41 P2 C1 109.8(13) . . ? O43 P2 C1 113.1(12) . . ? O47 P4 O48 110.2(16) . . ? O47 P4 O49 113.9(16) . . ? O48 P4 O49 107.2(16) . . ? O47 P4 C15 117.9(13) . . ? O48 P4 C15 104.9(11) . . ? O49 P4 C15 101.8(12) . . ? O50 P5 O52 106.3(15) . . ? O50 P5 O51 116.2(15) . . ? O52 P5 O51 105.3(13) . . ? O50 P5 C16 115.3(12) . . ? O52 P5 C16 109.8(11) . . ? O51 P5 C16 103.5(13) . . ? O53 P6 O54 115.8(14) . . ? O53 P6 O55 117.7(16) . . ? O54 P6 O55 107.4(14) . . ? O53 P6 C29 111.7(13) . . ? O54 P6 C29 100.6(13) . . ? O55 P6 C29 101.4(12) . . ? O44 P3 O46 116.5(15) . . ? O44 P3 O45 107.9(16) . . ? O46 P3 O45 104.4(13) . . ? O44 P3 C2 114.0(13) . . ? O46 P3 C2 107.9(13) . . ? O45 P3 C2 105.3(11) . . ? O56 P7 O58 109.4(15) . . ? O56 P7 O57 113.9(14) . . ? O58 P7 O57 108.6(14) . . ? O56 P7 C30 114.7(13) . . ? O58 P7 C30 107.5(13) . . ? O57 P7 C30 102.4(12) . . ? C2 C1 P2 109.9(5) . . ? C2 C1 H1A 109.7 . . ? P2 C1 H1A 109.7 . . ? C2 C1 H1B 109.7 . . ? P2 C1 H1B 109.7 . . ? H1A C1 H1B 108.2 . . ? C1 C2 P3 113.7(5) . . ? C1 C2 H2A 108.8 . . ? P3 C2 H2A 108.8 . . ? C1 C2 H2B 108.8 . . ? P3 C2 H2B 108.8 . . ? H2A C2 H2B 107.7 . . ? C5 C3 C4 112.0 . . ? C5 C3 O42 103.7(9) . . ? C4 C3 O42 100.8(9) . . ? C5 C3 H3 113.1 . . ? C4 C3 H3 113.1 . . ? O42 C3 H3 113.1 . . ? 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 107.2(9) . . ? O43 C6 C8 108.7(9) . . ? C7 C6 C8 112.7 . . ? O43 C6 H6 109.4 . . ? C7 C6 H6 109.4 . . ? C8 C6 H6 109.4 . . ? 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 107.0(9) . . ? O45 C9 C11 107.6(9) . . ? C10 C9 C11 111.1 . . ? O45 C9 H9 110.3 . . ? C10 C9 H9 110.3 . . ? C11 C9 H9 110.3 . . ? 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 C14 104.2(9) . . ? O46 C12 C13 100.7(9) . . ? C14 C12 C13 111.4 . . ? O46 C12 H12 113.2 . . ? C14 C12 H12 113.2 . . ? C13 C12 H12 113.2 . . ? 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 117.7(5) . . ? C16 C15 H15A 107.9 . . ? P4 C15 H15A 107.9 . . ? C16 C15 H15B 107.9 . . ? P4 C15 H15B 107.9 . . ? H15A C15 H15B 107.2 . . ? C15 C16 P5 110.4(5) . . ? C15 C16 H16A 106.2 . . ? P5 C16 H16A 106.3 . . ? C15 C16 H16B 113.1 . . ? P5 C16 H16B 113.0 . . ? H16A C16 H16B 107.3 . . ? C19 C17 C18 111.7 . . ? C19 C17 O48 102.6(9) . . ? C18 C17 O48 104.0(9) . . ? C19 C17 H17 112.6 . . ? C18 C17 H17 112.6 . . ? O48 C17 H17 112.6 . . ? 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 107.2(14) . . ? O49 C20 C21 107.5(10) . . ? C22 C20 C21 112.4(12) . . ? O49 C20 H20 109.9 . . ? C22 C20 H20 109.9 . . ? C21 C20 H20 109.9 . . ? 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 107(2) . . ? O51 C23 C25 106(2) . . ? C24 C23 C25 111.1(14) . . ? O51 C23 H23 111.0 . . ? C24 C23 H23 111.0 . . ? C25 C23 H23 111.0 . . ? 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 C28 106.2(9) . . ? O52 C26 C27 106.1(9) . . ? C28 C26 C27 112.8 . . ? O52 C26 H26 110.5 . . ? C28 C26 H26 110.5 . . ? C27 C26 H26 110.5 . . ? 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 112.3(6) . . ? C30 C29 H29A 109.1 . . ? P6 C29 H29A 109.1 . . ? C30 C29 H29B 109.1 . . ? P6 C29 H29B 109.1 . . ? H29A C29 H29B 107.9 . . ? C29 C30 P7 112.3(7) . . ? C29 C30 H30A 109.1 . . ? P7 C30 H30A 109.1 . . ? C29 C30 H30B 109.1 . . ? P7 C30 H30B 109.1 . . ? H30A C30 H30B 107.9 . . ? O54 C31 C33 123.8(14) . . ? O54 C31 C32 112.6(11) . . ? C33 C31 C32 116.8(12) . . ? O54 C31 H31 98.7 . . ? C33 C31 H31 98.7 . . ? C32 C31 H31 98.7 . . ? 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 103(2) . . ? O55 C34 C36 104(2) . . ? C35 C34 C36 117.7(15) . . ? O55 C34 H34 110.7 . . ? C35 C34 H34 110.7 . . ? C36 C34 H34 110.7 . . ? 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 109.8(9) . . ? O57 C37 C38 110.9(10) . . ? C39 C37 C38 112.5 . . ? O57 C37 H37 107.8 . . ? C39 C37 H37 107.8 . . ? C38 C37 H37 107.8 . . ? 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 . . ? C41 C40 C42 111.4 . . ? C41 C40 O58 104.3(9) . . ? C42 C40 O58 105.2(9) . . ? C41 C40 H40 111.8 . . ? C42 C40 H40 111.8 . . ? O58 C40 H40 111.8 . . ? 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 1.71(3) . ? W1 O11 1.83(3) . ? W1 O20 1.85(3) . ? W1 O10 1.85(3) . ? W1 O5 1.94(3) . ? W1 O1 2.44(3) . ? W1 O4' 2.47(3) . ? W2 O30 1.64(2) . ? W2 O5 1.84(3) . ? W2 O21 1.87(3) . ? W2 O12 1.89(3) . ? W2 O6 1.91(3) . ? W2 O3' 2.45(3) . ? W2 O1 2.46(3) . ? W3 O31 1.66(3) . ? W3 O13 1.85(3) . ? W3 O7 1.87(3) . ? W3 O22 1.89(3) . ? W3 O6 1.94(3) . ? W3 O2 2.47(3) . ? W3 O3' 2.48(3) . ? W4 O32 1.66(3) . ? W4 O23 1.83(3) . ? W4 O7 1.88(3) . ? W4 O8 1.90(3) . ? W4 O14 1.91(3) . ? W4 O2' 2.42(3) . ? W4 O2 2.47(3) . ? W5 O33 1.63(2) . ? W5 O24 1.86(2) . ? W5 O15 1.89(3) . ? W5 O8 1.91(3) . ? W5 O9 1.94(3) . ? W5 O3 2.44(3) . ? W5 O2' 2.46(3) . ? W6 O34 1.70(2) . ? W6 O25 1.85(3) . ? W6 O9 1.87(3) . ? W6 O16 1.88(3) . ? W6 O10 1.88(3) . ? W6 O4' 2.43(3) . ? W6 O3 2.45(3) . ? W7 O35 1.64(3) . ? W7 O19 1.85(3) . ? W7 O17 1.90(3) . ? W7 O16 1.92(3) . ? W7 O11 1.96(3) . ? W7 O4' 2.44(3) . ? W7 O4 2.47(3) . ? W8 O36 1.60(3) . ? W8 O18 1.85(3) . ? W8 O17 1.87(3) . ? W8 O12 1.93(3) . ? W8 O13 1.95(3) . ? W8 O3' 2.42(3) . ? W8 O4 2.45(3) . ? W9 O37 1.53(2) . ? W9 O18 1.86(3) . ? W9 O14 1.89(3) . ? W9 O15 1.96(3) . ? W9 O19 1.97(3) . ? W9 O4 2.44(3) . ? W9 O2' 2.47(3) . ? W10 O38 1.60(2) . ? W10 O28 1.91(3) . ? W10 O21 1.96(3) . ? W10 O26 1.97(3) . ? W10 O20 1.97(3) . ? W10 O1' 2.43(3) . ? W10 O1 2.47(3) . ? W11 O39 1.64(3) . ? W11 O26 1.88(3) . ? W11 O22 1.89(3) . ? W11 O23 1.95(2) . ? W11 O27 1.95(3) . ? W11 O2 2.44(3) . ? W11 O1' 2.45(3) . ? W12 O40 1.57(2) . ? W12 O28 1.91(3) . ? W12 O27 1.91(3) . ? W12 O24 1.95(2) . ? W12 O25 1.96(3) . ? W12 O1' 2.46(3) . ? W12 O3 2.46(3) . ? Sm1 O53 2.34(3) . ? Sm1 O47 2.36(3) . ? Sm1 O50 2.36(3) . ? Sm1 O41 2.39(3) . ? Sm1 O56 2.39(3) . ? Sm1 O44 2.42(3) . ? Sm1 O59 2.52(2) . ? Sm1 O60 2.55(3) . ? O1 P1 1.577(10) . ? O2 P1 1.578(10) . ? O3 P1 1.579(10) . ? O4 P1 1.579(10) . ? O1' P1 1.576(10) . ? O2' P1 1.577(10) . ? O3' P1 1.576(10) . ? O4' P1 1.577(10) . ? O41 P2 1.50(3) . ? O42 P2 1.46(2) . ? O42 C3 1.576(19) . ? O43 C6 1.444(17) . ? O43 P2 1.54(2) . ? O44 P3 1.51(3) . ? O45 C9 1.483(17) . ? O45 P3 1.56(2) . ? O46 C12 1.564(19) . ? O46 P3 1.54(2) . ? O47 P4 1.51(3) . ? O48 P4 1.53(2) . ? O48 C17 1.586(18) . ? O49 C20 1.49(2) . ? O49 P4 1.55(3) . ? O50 P5 1.51(3) . ? O51 C23 1.50(4) . ? O51 P5 1.55(3) . ? O52 C26 1.491(19) . ? O52 P5 1.54(2) . ? O53 P6 1.49(3) . ? O54 C31 1.349(19) . ? O54 P6 1.58(2) . ? O55 C34 1.54(5) . ? O55 P6 1.53(3) . ? O56 P7 1.49(3) . ? O57 C37 1.403(18) . ? O57 P7 1.54(2) . ? O58 P7 1.57(2) . ? O58 C40 1.548(19) . ? O59 H59A 0.8602 . ? O59 H59B 0.8602 . ? O60 H60A 0.8626 . ? O60 H60C 0.8583 . ? P2 C1 1.862(15) . ? P4 C15 1.774(16) . ? P5 C16 1.979(18) . ? P6 C29 1.78(2) . ? P3 C2 1.682(16) . ? P7 C30 1.82(2) . ? C1 C2 1.5297(19) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C5 1.5277(19) . ? C3 C4 1.5319(19) . ? 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 1.5275(19) . ? C6 C8 1.5275(19) . ? 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 1.5319(19) . ? C9 C11 1.5337(19) . ? 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 C14 1.5321(19) . ? C12 C13 1.5396(19) . ? 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 1.5280(19) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9695 . ? C16 H16B 0.9696 . ? C17 C19 1.5288(19) . ? C17 C18 1.5290(19) . ? 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 1.529(10) . ? C20 C21 1.5298(19) . ? 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 1.531(10) . ? C23 C25 1.531(10) . ? 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 C28 1.528(3) . ? C26 C27 1.530(3) . ? 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 1.529(3) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C33 1.519(9) . ? C31 C32 1.528(3) . ? 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 1.523(10) . ? C34 C36 1.527(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 1.537(3) . ? C37 C38 1.537(3) . ? 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 C41 1.537(4) . ? C40 C42 1.538(4) . ? 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 O30 W2 O5 W1 -150(2) . . . . ? O21 W2 O5 W1 -52(2) . . . . ? O12 W2 O5 W1 110(2) . . . . ? O6 W2 O5 W1 35(5) . . . . ? O3' W2 O5 W1 46(2) . . . . ? O1 W2 O5 W1 12(2) . . . . ? O32 W4 O7 W3 -156(3) . . . . ? O23 W4 O7 W3 -52(3) . . . . ? O8 W4 O7 W3 20(5) . . . . ? O14 W4 O7 W3 103(3) . . . . ? O2' W4 O7 W3 38(3) . . . . ? O2 W4 O7 W3 7(2) . . . . ? O31 W3 O7 W4 154(3) . . . . ? O13 W3 O7 W4 -103(3) . . . . ? O22 W3 O7 W4 52(3) . . . . ? O6 W3 O7 W4 -16(5) . . . . ? O2 W3 O7 W4 -7(2) . . . . ? O3' W3 O7 W4 -39(3) . . . . ? O34 W6 O9 W5 -156(2) . . . . ? O25 W6 O9 W5 -57(2) . . . . ? O16 W6 O9 W5 101(2) . . . . ? O10 W6 O9 W5 27(4) . . . . ? O4' W6 O9 W5 37(2) . . . . ? O3 W6 O9 W5 5.1(19) . . . . ? O29 W1 O10 W6 159(3) . . . . ? O11 W1 O10 W6 57(3) . . . . ? O20 W1 O10 W6 -101(3) . . . . ? O5 W1 O10 W6 -19(4) . . . . ? O1 W1 O10 W6 -37(3) . . . . ? O4' W1 O10 W6 -5(2) . . . . ? O34 W6 O10 W1 -161(3) . . . . ? O25 W6 O10 W1 100(3) . . . . ? O9 W6 O10 W1 17(5) . . . . ? O16 W6 O10 W1 -58(3) . . . . ? O4' W6 O10 W1 5(2) . . . . ? O3 W6 O10 W1 36(3) . . . . ? O29 W1 O11 W7 -151(2) . . . . ? O20 W1 O11 W7 26(5) . . . . ? O10 W1 O11 W7 -48(2) . . . . ? O5 W1 O11 W7 106(2) . . . . ? O1 W1 O11 W7 45(2) . . . . ? O4' W1 O11 W7 11.4(19) . . . . ? O30 W2 O12 W8 160(2) . . . . ? O5 W2 O12 W8 -97(2) . . . . ? O21 W2 O12 W8 -25(5) . . . . ? O6 W2 O12 W8 61(2) . . . . ? O3' W2 O12 W8 -4.9(19) . . . . ? O1 W2 O12 W8 -36(2) . . . . ? O31 W3 O13 W8 -152(2) . . . . ? O7 W3 O13 W8 103(2) . . . . ? O22 W3 O13 W8 25(4) . . . . ? O6 W3 O13 W8 -53(2) . . . . ? O2 W3 O13 W8 42(2) . . . . ? O3' W3 O13 W8 9.8(19) . . . . ? O37 W9 O14 W4 -155(2) . . . . ? O18 W9 O14 W4 96(2) . . . . ? O15 W9 O14 W4 -57(2) . . . . ? O19 W9 O14 W4 18(5) . . . . ? O4 W9 O14 W4 38(2) . . . . ? O2' W9 O14 W4 6.3(19) . . . . ? O33 W5 O15 W9 -161(2) . . . . ? O24 W5 O15 W9 21(5) . . . . ? O8 W5 O15 W9 -56(2) . . . . ? O9 W5 O15 W9 101(2) . . . . ? O3 W5 O15 W9 38(2) . . . . ? O2' W5 O15 W9 5.1(18) . . . . ? O34 W6 O16 W7 158(2) . . . . ? O25 W6 O16 W7 -28(4) . . . . ? O9 W6 O16 W7 -104(2) . . . . ? O10 W6 O16 W7 52(2) . . . . ? O4' W6 O16 W7 -8.2(18) . . . . ? O3 W6 O16 W7 -40(2) . . . . ? O36 W8 O17 W7 144(3) . . . . ? O18 W8 O17 W7 36(3) . . . . ? O12 W8 O17 W7 -116(3) . . . . ? O13 W8 O17 W7 -37(4) . . . . ? O3' W8 O17 W7 -52(3) . . . . ? O4 W8 O17 W7 -18(2) . . . . ? O36 W8 O18 W9 -144(3) . . . . ? O17 W8 O18 W9 -38(3) . . . . ? O12 W8 O18 W9 43(5) . . . . ? O13 W8 O18 W9 116(3) . . . . ? O3' W8 O18 W9 51(3) . . . . ? O4 W8 O18 W9 18(3) . . . . ? O37 W9 O18 W8 141(3) . . . . ? O14 W9 O18 W8 -116(3) . . . . ? O15 W9 O18 W8 -36(5) . . . . ? O19 W9 O18 W8 42(3) . . . . ? O4 W9 O18 W8 -18(3) . . . . ? O2' W9 O18 W8 -52(3) . . . . ? O35 W7 O19 W9 153(2) . . . . ? O17 W7 O19 W9 48(2) . . . . ? O16 W7 O19 W9 -104(2) . . . . ? O11 W7 O19 W9 -20(4) . . . . ? O4' W7 O19 W9 -41(2) . . . . ? O4 W7 O19 W9 -7.8(19) . . . . ? O29 W1 O20 W10 -152(2) . . . . ? O11 W1 O20 W10 31(4) . . . . ? O10 W1 O20 W10 105(2) . . . . ? O5 W1 O20 W10 -47(2) . . . . ? O1 W1 O20 W10 10.6(18) . . . . ? O4' W1 O20 W10 45(2) . . . . ? O30 W2 O21 W10 161(2) . . . . ? O5 W2 O21 W10 58(2) . . . . ? O12 W2 O21 W10 -15(5) . . . . ? O6 W2 O21 W10 -100(2) . . . . ? O3' W2 O21 W10 -33(2) . . . . ? O1 W2 O21 W10 -2.5(19) . . . . ? O39 W11 O22 W3 146(2) . . . . ? O26 W11 O22 W3 -112(2) . . . . ? O23 W11 O22 W3 44(2) . . . . ? O27 W11 O22 W3 -31(4) . . . . ? O2 W11 O22 W3 -13(2) . . . . ? O1' W11 O22 W3 -46(2) . . . . ? O31 W3 O22 W11 -151(2) . . . . ? O13 W3 O22 W11 33(4) . . . . ? O7 W3 O22 W11 -47(2) . . . . ? O6 W3 O22 W11 111(3) . . . . ? O2 W3 O22 W11 13(2) . . . . ? O3' W3 O22 W11 46(2) . . . . ? O32 W4 O23 W11 143(2) . . . . ? O7 W4 O23 W11 42(3) . . . . ? O8 W4 O23 W11 -113(3) . . . . ? O14 W4 O23 W11 -39(4) . . . . ? O2' W4 O23 W11 -49(2) . . . . ? O2 W4 O23 W11 -16(2) . . . . ? O33 W5 O24 W12 -154(2) . . . . ? O15 W5 O24 W12 24(5) . . . . ? O8 W5 O24 W12 102(2) . . . . ? O9 W5 O24 W12 -56(2) . . . . ? O3 W5 O24 W12 5.8(19) . . . . ? O2' W5 O24 W12 39(2) . . . . ? O34 W6 O25 W12 153(2) . . . . ? O9 W6 O25 W12 55(2) . . . . ? O16 W6 O25 W12 -22(5) . . . . ? O10 W6 O25 W12 -101(2) . . . . ? O4' W6 O25 W12 -39(2) . . . . ? O3 W6 O25 W12 -7.4(19) . . . . ? O39 W11 O26 W10 -164(2) . . . . ? O22 W11 O26 W10 95(2) . . . . ? O23 W11 O26 W10 7(4) . . . . ? O27 W11 O26 W10 -63(2) . . . . ? O2 W11 O26 W10 34(2) . . . . ? O1' W11 O26 W10 3.2(17) . . . . ? W8 O3' P1 O1' -180(2) . . . . ? W2 O3' P1 O1' -56(2) . . . . ? W3 O3' P1 O1' 61(2) . . . . ? W8 O3' P1 O4' -59(2) . . . . ? W2 O3' P1 O4' 64(2) . . . . ? W3 O3' P1 O4' -178.3(18) . . . . ? W8 O3' P1 O2' 61(2) . . . . ? W2 O3' P1 O2' -175.7(19) . . . . ? W3 O3' P1 O2' -58(2) . . . . ? W10 O1' P1 O3' 60(2) . . . . ? W11 O1' P1 O3' -61(2) . . . . ? W12 O1' P1 O3' -179.2(19) . . . . ? W10 O1' P1 O4' -60(2) . . . . ? W11 O1' P1 O4' 178.5(19) . . . . ? W12 O1' P1 O4' 61(2) . . . . ? W10 O1' P1 O2' -180(2) . . . . ? W11 O1' P1 O2' 58(2) . . . . ? W12 O1' P1 O2' -59(2) . . . . ? W6 O4' P1 O3' -178.9(19) . . . . ? W7 O4' P1 O3' 58(2) . . . . ? W1 O4' P1 O3' -60(2) . . . . ? W6 O4' P1 O1' -58(2) . . . . ? W7 O4' P1 O1' 178.6(19) . . . . ? W1 O4' P1 O1' 60(2) . . . . ? W6 O4' P1 O2' 61(2) . . . . ? W7 O4' P1 O2' -62(2) . . . . ? W1 O4' P1 O2' -179.9(19) . . . . ? W4 O2' P1 O3' 61(2) . . . . ? W5 O2' P1 O3' -176.5(19) . . . . ? W9 O2' P1 O3' -60(2) . . . . ? W4 O2' P1 O1' -60(2) . . . . ? W5 O2' P1 O1' 63(2) . . . . ? W9 O2' P1 O1' -179.9(19) . . . . ? W4 O2' P1 O4' -180(2) . . . . ? W5 O2' P1 O4' -57(2) . . . . ? W9 O2' P1 O4' 60(2) . . . . ? W1 O1 P1 O4 60(2) . . . . ? W2 O1 P1 O4 -61(2) . . . . ? W10 O1 P1 O4 -180(2) . . . . ? W1 O1 P1 O3 -61(2) . . . . ? W2 O1 P1 O3 179(2) . . . . ? W10 O1 P1 O3 60(2) . . . . ? W1 O1 P1 O2 180(2) . . . . ? W2 O1 P1 O2 59(2) . . . . ? W10 O1 P1 O2 -60(2) . . . . ? W9 O4 P1 O1 -180(2) . . . . ? W8 O4 P1 O1 59(2) . . . . ? W7 O4 P1 O1 -61(2) . . . . ? W9 O4 P1 O3 -59(2) . . . . ? W8 O4 P1 O3 180(2) . . . . ? W7 O4 P1 O3 59(2) . . . . ? W9 O4 P1 O2 60(2) . . . . ? W8 O4 P1 O2 -61(2) . . . . ? W7 O4 P1 O2 179(2) . . . . ? W5 O3 P1 O1 179(2) . . . . ? W6 O3 P1 O1 59(2) . . . . ? W12 O3 P1 O1 -61(2) . . . . ? W5 O3 P1 O4 59(2) . . . . ? W6 O3 P1 O4 -62(2) . . . . ? W12 O3 P1 O4 179(2) . . . . ? W5 O3 P1 O2 -61(2) . . . . ? W6 O3 P1 O2 179(2) . . . . ? W12 O3 P1 O2 59(2) . . . . ? W11 O2 P1 O1 59(2) . . . . ? W3 O2 P1 O1 -62(2) . . . . ? W4 O2 P1 O1 180(2) . . . . ? W11 O2 P1 O4 179(2) . . . . ? W3 O2 P1 O4 58(2) . . . . ? W4 O2 P1 O4 -61(2) . . . . ? W11 O2 P1 O3 -61(2) . . . . ? W3 O2 P1 O3 178(2) . . . . ? W4 O2 P1 O3 59(2) . . . . ? C3 O42 P2 O41 -57(3) . . . . ? C3 O42 P2 O43 60(3) . . . . ? C3 O42 P2 C1 -178(2) . . . . ? Sm1 O41 P2 O42 -74(3) . . . . ? Sm1 O41 P2 O43 163(3) . . . . ? Sm1 O41 P2 C1 43(3) . . . . ? C6 O43 P2 O42 72(2) . . . . ? C6 O43 P2 O41 -160.8(19) . . . . ? C6 O43 P2 C1 -44(2) . . . . ? Sm1 O47 P4 O48 123(3) . . . . ? Sm1 O47 P4 O49 -117(3) . . . . ? Sm1 O47 P4 C15 2(4) . . . . ? C17 O48 P4 O47 136(2) . . . . ? C17 O48 P4 O49 12(3) . . . . ? C17 O48 P4 C15 -96(2) . . . . ? C20 O49 P4 O47 -17(3) . . . . ? C20 O49 P4 O48 105(2) . . . . ? C20 O49 P4 C15 -145(2) . . . . ? Sm1 O50 P5 O52 -82(4) . . . . ? Sm1 O50 P5 O51 162(4) . . . . ? Sm1 O50 P5 C16 40(5) . . . . ? C26 O52 P5 O50 175.7(16) . . . . ? C26 O52 P5 O51 -60(2) . . . . ? C26 O52 P5 C16 50.3(17) . . . . ? C23 O51 P5 O50 -60(3) . . . . ? C23 O51 P5 O52 -178(2) . . . . ? C23 O51 P5 C16 67(2) . . . . ? Sm1 O53 P6 O54 110(4) . . . . ? Sm1 O53 P6 O55 -121(3) . . . . ? Sm1 O53 P6 C29 -4(4) . . . . ? C31 O54 P6 O53 -173(4) . . . . ? C31 O54 P6 O55 53(5) . . . . ? C31 O54 P6 C29 -52(4) . . . . ? C34 O55 P6 O53 -72(3) . . . . ? C34 O55 P6 O54 61(2) . . . . ? C34 O55 P6 C29 166.1(19) . . . . ? Sm1 O44 P3 O46 -105(3) . . . . ? Sm1 O44 P3 O45 138(3) . . . . ? Sm1 O44 P3 C2 21(4) . . . . ? C12 O46 P3 O44 -22(3) . . . . ? C12 O46 P3 O45 97(2) . . . . ? C12 O46 P3 C2 -151.6(17) . . . . ? C9 O45 P3 O44 -177.7(18) . . . . ? C9 O45 P3 O46 58(2) . . . . ? C9 O45 P3 C2 -55.6(19) . . . . ? Sm1 O56 P7 O58 -82(4) . . . . ? Sm1 O56 P7 O57 156(3) . . . . ? Sm1 O56 P7 C30 39(4) . . . . ? C40 O58 P7 O56 -170.8(16) . . . . ? C40 O58 P7 O57 -45.9(19) . . . . ? C40 O58 P7 C30 64.2(16) . . . . ? C37 O57 P7 O56 35(2) . . . . ? C37 O57 P7 O58 -87.1(19) . . . . ? C37 O57 P7 C30 159.4(17) . . . . ? O42 P2 C1 C2 177.2(12) . . . . ? O41 P2 C1 C2 51.2(13) . . . . ? O43 P2 C1 C2 -60.6(11) . . . . ? P2 C1 C2 P3 -104.9(8) . . . . ? O44 P3 C2 C1 55.2(14) . . . . ? O46 P3 C2 C1 -173.9(8) . . . . ? O45 P3 C2 C1 -62.9(11) . . . . ? P2 O42 C3 C5 69(3) . . . . ? P2 O42 C3 C4 -175(2) . . . . ? P2 O43 C6 C7 -78.2(19) . . . . ? P2 O43 C6 C8 159.8(14) . . . . ? P3 O45 C9 C10 125.5(15) . . . . ? P3 O45 C9 C11 -115.1(16) . . . . ? P3 O46 C12 C14 -150.9(17) . . . . ? P3 O46 C12 C13 93.6(19) . . . . ? O47 P4 C15 C16 -74.6(14) . . . . ? O48 P4 C15 C16 162.4(11) . . . . ? O49 P4 C15 C16 50.8(12) . . . . ? P4 C15 C16 P5 85.6(8) . . . . ? P4 O48 C17 C19 -150.7(19) . . . . ? P4 O48 C17 C18 93(2) . . . . ? P4 O49 C20 C22 122(2) . . . . ? P4 O49 C20 C21 -116.7(19) . . . . ? P5 O51 C23 C24 1(3) . . . . ? P5 O51 C23 C25 120(2) . . . . ? P5 O52 C26 C28 102.5(15) . . . . ? P5 O52 C26 C27 -137.2(13) . . . . ? O53 P6 C29 C30 -70.6(13) . . . . ? O54 P6 C29 C30 165.9(9) . . . . ? O55 P6 C29 C30 55.6(12) . . . . ? P6 C29 C30 P7 95.0(11) . . . . ? O56 P7 C30 C29 -59.3(15) . . . . ? O58 P7 C30 C29 62.6(11) . . . . ? O57 P7 C30 C29 176.9(10) . . . . ? P6 O54 C31 C33 -15(6) . . . . ? P6 O54 C31 C32 -165(4) . . . . ? P6 O55 C34 C35 -52(3) . . . . ? P6 O55 C34 C36 71(3) . . . . ? P7 O57 C37 C39 142.0(13) . . . . ? P7 O57 C37 C38 -93.0(18) . . . . ? P7 O58 C40 C41 120.8(13) . . . . ? P7 O58 C40 C42 -121.8(13) . . . . ?