#------------------------------------------------------------------------------ #$Date: 2024-12-14 01:35:31 +0200 (Sat, 14 Dec 2024) $ #$Revision: 296863 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249691.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_7249691 loop_ _publ_author_name 'McCusker, Thomas L.' 'Vanagas, Nicole A.' 'Szymanowski, Jennifer' 'Bertke, Jeffery A.' 'Surbella, Robert' 'Arteaga, Ana' 'Knope, Karah' _publ_section_title ; Elucidating Trends in Synthesis and Structural Periodicity in a Series of Tetravalent Actinide-oxo Hexamers ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01042F _journal_year 2025 _chemical_formula_moiety 'C84 H60 O36 Pu6' _chemical_formula_sum 'C84 H60 O36 Pu6' _chemical_formula_weight 3097.32 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary intrinsic _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-09-30 deposited with the CCDC. 2024-12-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.628(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.805(7) _cell_length_b 24.801(17) _cell_length_c 23.813(12) _cell_measurement_reflns_used 9831 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.32 _cell_measurement_theta_min 2.80 _cell_volume 9289(9) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2005)' _computing_data_collection 'APEX3 V2016.5-0 (Bruker, 2016)' _computing_data_reduction ; SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) ; _computing_molecular_graphics 'SHELXLE v932 (Hubschle, 2011)' _computing_publication_material 'XCIF V2014-2 (Bruker, 2014)' _computing_structure_refinement 'SHELX-2018-3 (Sheldrick, 2015)' _computing_structure_solution 'SHELX-2014-5 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker D8 Quest/Photon 100' _diffrn_measurement_method 'profile data from \f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_source 'microfocus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1471 _diffrn_reflns_av_unetI/netI 0.0853 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 154499 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.324 _diffrn_reflns_theta_min 1.819 _exptl_absorpt_coefficient_mu 4.279 _exptl_absorpt_correction_T_max 0.0075 _exptl_absorpt_correction_T_min 0.0005 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Bruker, 2016)' _exptl_crystal_density_diffrn 2.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 5664 _exptl_crystal_size_max 0.158 _exptl_crystal_size_mid 0.103 _exptl_crystal_size_min 0.074 _refine_diff_density_max 1.636 _refine_diff_density_min -1.693 _refine_diff_density_rms 0.300 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1338 _refine_ls_number_reflns 16844 _refine_ls_number_restraints 2088 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_gt 0.0554 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+289.4830P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1248 _refine_ls_wR_factor_ref 0.1426 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11572 _reflns_number_total 16844 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01042f2.cif _cod_data_source_block p21onn_a_sq _cod_original_cell_volume 9290(9) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7249691 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.551 _shelx_estimated_absorpt_t_max 0.742 _shelx_res_file ; TITL p21onn_a.res in P2(1)/n p21onn_a_sq.res created by SHELXL-2018/3 at 07:31:43 on 12-Jan-2023 REM Old TITL p21onn in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.145, Rweak 0.007, Alpha 0.035, Orientation as input REM Formula found by SHELXT: C91 O37 Pu6 CELL 0.71073 15.8054 24.8013 23.8133 90.000 95.628 90.000 ZERR 4.000 0.0071 0.0166 0.0119 0.000 0.019 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H O PU UNIT 336 240 144 24 LIST 4 TEMP -173.150 SIZE 0.074 0.103 0.158 L.S. 20 0 94 BOND $H SIMU 0.01 0.02 O1 > O4B SIMU 0.01 0.02 O19 > O22B SIMU 0.01 0.02 O13 > C35B EXYZ O13 O13B EADP O13 O13B ISOR 0.01 O2B O3 O19B SIMU 0.01 0.02 O7 > C14B RIGU ACTA OMIT -1 1 2 OMIT 0 2 2 OMIT 1 1 2 OMIT 2 1 3 OMIT 2 0 2 FMAP 2 PLAN 20 ABIN WGHT 0.029500 289.483032 FVAR 0.07165 0.62350 0.53625 PU1 4 0.333387 0.512317 -0.041388 11.00000 0.02366 0.01927 = 0.01976 0.00162 0.00030 -0.00038 PU2 4 0.474906 0.397704 0.016135 11.00000 0.02664 0.01476 = 0.01741 0.00061 0.00131 -0.00064 PU3 4 0.456918 0.521098 0.106356 11.00000 0.02711 0.01743 = 0.01584 0.00026 0.00240 0.00188 PART 1 10.5 O1 3 0.404932 0.473247 0.031771 10.50000 0.02332 0.01437 = 0.03119 -0.00240 0.00592 0.00140 PART 2 10.5 O1B 3 0.371107 0.460646 0.043621 10.50000 0.02522 0.01691 = 0.02985 -0.00214 0.00628 0.00139 PART 0 PART 1 10.5 O2 3 0.414003 0.440628 -0.073806 10.50000 0.02892 0.01291 = 0.02426 0.00162 -0.00102 0.00318 PART 2 10.5 O2B 3 0.440082 0.452140 -0.054794 10.50000 0.03248 0.01745 = 0.02133 -0.00523 0.00926 0.00423 PART 0 PART 1 10.5 O3 3 0.545296 0.460662 0.069515 10.50000 0.01820 0.01741 = 0.01256 0.00471 0.00456 0.00643 PART 2 10.5 O3B 3 0.553329 0.449414 0.092076 10.50000 0.02159 0.01979 = 0.01931 -0.00089 0.01298 0.00390 PART 0 PART 1 10.5 O4 3 0.605765 0.423393 -0.029279 10.50000 0.02611 0.00986 = 0.01283 0.00364 -0.00318 0.01071 PART 2 10.5 O4B 3 0.572256 0.444722 -0.021731 10.50000 0.03937 0.01059 = 0.01416 0.00129 0.00301 0.00297 PART 0 O5 3 0.256851 0.430105 -0.044786 11.00000 0.03505 0.03338 = 0.05208 0.01342 -0.01030 -0.00673 O6 3 0.337088 0.362439 -0.005333 11.00000 0.03656 0.02646 = 0.02634 0.00555 -0.00598 -0.00538 O9 3 0.436708 0.366449 0.104357 11.00000 0.03714 0.01351 = 0.02699 0.00088 0.00175 -0.00169 O10 3 0.417255 0.441738 0.154601 11.00000 0.05238 0.01910 = 0.03133 -0.00126 0.02906 -0.00280 O11 3 0.591924 0.340885 0.047129 11.00000 0.03591 0.01664 = 0.02374 0.00052 -0.00120 0.00296 O12 3 0.705513 0.395874 0.062475 11.00000 0.02945 0.01557 = 0.03804 0.00066 -0.00546 0.00979 O15 3 0.310706 0.545999 0.119826 11.00000 0.02624 0.04835 = 0.02194 -0.00121 0.00389 0.01288 O16 3 0.388370 0.546423 0.202458 11.00000 0.04049 0.02874 = 0.02038 0.00367 0.00557 0.00846 O17 3 0.223687 0.528370 0.022454 11.00000 0.02683 0.06749 = 0.02871 0.00883 0.00479 0.00727 O18 3 0.559457 0.516810 0.186108 11.00000 0.03462 0.02437 = 0.02238 -0.00161 -0.00137 0.00217 C1 1 0.269021 0.378841 -0.030672 11.00000 0.03767 0.03563 = 0.03086 0.00601 -0.00742 -0.00612 C2 1 0.199775 0.340406 -0.049262 11.00000 0.02906 0.03219 = 0.02800 0.00580 0.00560 -0.01186 C3 1 0.215347 0.286416 -0.040349 11.00000 0.04252 0.03316 = 0.02610 0.00152 0.00044 -0.00704 AFIX 43 H3 2 0.269270 0.274953 -0.023409 11.00000 -1.20000 AFIX 0 C4 1 0.151520 0.247753 -0.056257 11.00000 0.04821 0.03422 = 0.03637 0.01002 0.00379 -0.01617 AFIX 43 H4 2 0.160892 0.210340 -0.049741 11.00000 -1.20000 AFIX 0 C5 1 0.075040 0.266843 -0.081663 11.00000 0.03677 0.04321 = 0.03881 0.00710 0.00683 -0.01990 AFIX 43 H5 2 0.031652 0.241757 -0.093845 11.00000 -1.20000 AFIX 0 C6 1 0.060011 0.319767 -0.089711 11.00000 0.03198 0.04455 = 0.05068 0.01756 -0.00317 -0.01818 AFIX 43 H6 2 0.005631 0.331247 -0.105833 11.00000 -1.20000 AFIX 0 C7 1 0.121897 0.357631 -0.075040 11.00000 0.02681 0.03370 = 0.05197 0.01503 0.00380 -0.01157 AFIX 43 H7 2 0.111522 0.394815 -0.082409 11.00000 -1.20000 AFIX 0 PART 1 31 O7 3 0.295928 0.504988 -0.142034 31.00000 0.03936 0.03458 = 0.02618 0.00470 -0.00582 -0.00283 O8 3 0.181904 0.516390 -0.096135 31.00000 0.03514 0.03558 = 0.02936 0.00687 -0.00584 -0.00416 C8 1 0.217207 0.513222 -0.142750 31.00000 0.03794 0.03476 = 0.03007 0.00612 -0.00316 -0.00430 C9 1 0.163769 0.510843 -0.198219 31.00000 0.03898 0.03956 = 0.03048 0.00553 -0.00120 -0.00429 C10 1 0.201063 0.517035 -0.248764 31.00000 0.03994 0.04307 = 0.03027 0.00665 -0.00141 -0.00704 AFIX 43 H10 2 0.260724 0.521628 -0.248838 31.00000 -1.20000 AFIX 0 C11 1 0.148674 0.516254 -0.298131 31.00000 0.04160 0.04618 = 0.03066 0.00634 -0.00102 -0.00761 AFIX 43 H11 2 0.174326 0.519636 -0.332406 31.00000 -1.20000 AFIX 0 C12 1 0.065542 0.511171 -0.301578 31.00000 0.04083 0.04742 = 0.02979 0.00609 -0.00133 -0.00869 AFIX 43 H12 2 0.032250 0.513809 -0.336918 31.00000 -1.20000 AFIX 0 C13 1 0.027704 0.501888 -0.252490 31.00000 0.03973 0.04799 = 0.03203 0.00719 -0.00074 -0.00706 AFIX 43 H13 2 -0.031770 0.495380 -0.254824 31.00000 -1.20000 AFIX 0 C14 1 0.075393 0.501814 -0.198595 31.00000 0.03936 0.04476 = 0.03278 0.00630 -0.00175 -0.00449 AFIX 43 H14 2 0.049335 0.496030 -0.164810 31.00000 -1.20000 AFIX 0 PART 2 -31 SAME 0.01 O7 > C14 O7B 3 0.301490 0.511289 -0.145246 -31.00000 0.03928 0.03405 = 0.02593 0.00486 -0.00450 -0.00347 O8B 3 0.184639 0.522717 -0.102774 -31.00000 0.03474 0.03479 = 0.02789 0.00664 -0.00630 -0.00370 C8B 1 0.221321 0.512032 -0.147765 -31.00000 0.03788 0.03494 = 0.02984 0.00602 -0.00261 -0.00433 C9B 1 0.172835 0.517607 -0.204794 -31.00000 0.03862 0.03998 = 0.03052 0.00588 -0.00109 -0.00456 C10B 1 0.215622 0.530072 -0.251888 -31.00000 0.04051 0.04307 = 0.03037 0.00615 -0.00100 -0.00686 AFIX 43 H10B 2 0.275464 0.535233 -0.248509 -31.00000 -1.20000 AFIX 0 C11B 1 0.168256 0.534573 -0.303009 -31.00000 0.04205 0.04589 = 0.03081 0.00633 -0.00029 -0.00809 AFIX 43 H11B 2 0.196484 0.546192 -0.334299 -31.00000 -1.20000 AFIX 0 C12B 1 0.086555 0.523975 -0.311890 -31.00000 0.04220 0.04808 = 0.03058 0.00633 -0.00203 -0.00769 AFIX 43 H12B 2 0.057922 0.525853 -0.348825 -31.00000 -1.20000 AFIX 0 C13B 1 0.043144 0.510032 -0.266343 -31.00000 0.04078 0.04731 = 0.03182 0.00773 -0.00179 -0.00757 AFIX 43 H13B 2 -0.014975 0.499889 -0.272623 -31.00000 -1.20000 AFIX 0 C14B 1 0.083677 0.510548 -0.210234 -31.00000 0.03903 0.04382 = 0.03144 0.00806 -0.00021 -0.00578 AFIX 43 H14B 2 0.052601 0.506391 -0.178325 -31.00000 -1.20000 AFIX 0 PART 0 C15 1 0.421838 0.390221 0.148929 11.00000 0.03452 0.02014 = 0.03619 0.00101 0.01067 0.00327 C16 1 0.412345 0.358088 0.200419 11.00000 0.04623 0.02090 = 0.03162 -0.00278 0.00905 -0.00999 C17 1 0.382372 0.380555 0.248815 11.00000 0.04292 0.04010 = 0.02231 -0.00186 -0.00104 -0.00071 AFIX 43 H17 2 0.365973 0.417407 0.248798 11.00000 -1.20000 AFIX 0 C18 1 0.376626 0.350156 0.295537 11.00000 0.06351 0.04553 = 0.02962 0.00217 0.01710 0.00043 AFIX 43 H18 2 0.357690 0.365718 0.328544 11.00000 -1.20000 AFIX 0 C19 1 0.398881 0.295585 0.294659 11.00000 0.06160 0.04419 = 0.03376 0.01187 0.01518 0.00541 AFIX 43 H19 2 0.392958 0.274046 0.327030 11.00000 -1.20000 AFIX 0 C20 1 0.427772 0.273336 0.250216 11.00000 0.05574 0.03999 = 0.03524 0.00970 0.01232 0.00571 AFIX 43 H20 2 0.445071 0.236642 0.252050 11.00000 -1.20000 AFIX 0 C21 1 0.433715 0.302051 0.200554 11.00000 0.06566 0.02797 = 0.03860 0.00697 0.01491 0.00815 AFIX 43 H21 2 0.451337 0.285040 0.167906 11.00000 -1.20000 AFIX 0 C22 1 0.669744 0.350068 0.059268 11.00000 0.03424 0.02261 = 0.02051 -0.00054 0.00067 0.00488 AFIX 66 C23 1 0.729701 0.302348 0.069227 11.00000 0.03889 0.02264 = 0.02646 0.00332 0.00498 0.00869 C24 1 0.813047 0.310307 0.092193 11.00000 0.03485 0.03592 = 0.03051 0.01032 0.00381 0.00707 AFIX 43 H24 2 0.833466 0.345799 0.100101 11.00000 -1.20000 AFIX 65 C25 1 0.866516 0.266337 0.103589 11.00000 0.04812 0.05785 = 0.03937 0.02324 0.01587 0.02421 AFIX 43 H25 2 0.923480 0.271777 0.119286 11.00000 -1.20000 AFIX 65 C26 1 0.836640 0.214408 0.092020 11.00000 0.06670 0.04671 = 0.06650 0.02840 0.00794 0.03424 AFIX 43 H26 2 0.873184 0.184357 0.099809 11.00000 -1.20000 AFIX 65 C27 1 0.753294 0.206449 0.069053 11.00000 0.07196 0.03029 = 0.05787 0.01169 0.01392 0.02326 AFIX 43 H27 2 0.732875 0.170957 0.061146 11.00000 -1.20000 AFIX 65 C28 1 0.699824 0.250418 0.057657 11.00000 0.03948 0.02277 = 0.04772 0.00456 -0.00147 0.00549 AFIX 43 H28 2 0.642860 0.244978 0.041960 11.00000 -1.20000 AFIX 0 PART 1 21 O13 3 0.487384 0.335884 -0.058070 21.00000 0.04104 0.01747 = 0.02584 -0.00284 -0.00161 0.00984 O14 3 0.532170 0.384915 -0.129890 21.00000 0.04123 0.02276 = 0.02374 -0.00910 -0.00193 0.00055 C29 1 0.493682 0.344604 -0.107651 21.00000 0.04187 0.02250 = 0.02968 -0.00271 -0.00023 0.00531 C30 1 0.465768 0.300875 -0.149955 21.00000 0.04637 0.02522 = 0.03659 -0.00657 0.00044 0.00156 C31 1 0.418817 0.257389 -0.132285 21.00000 0.05366 0.03129 = 0.04239 -0.00607 0.00060 -0.00439 AFIX 43 H31 2 0.413767 0.251561 -0.093326 21.00000 -1.20000 AFIX 0 C32 1 0.379635 0.222815 -0.172795 21.00000 0.05616 0.03279 = 0.04356 -0.00447 -0.00053 -0.00638 AFIX 43 H32 2 0.341416 0.196073 -0.161923 21.00000 -1.20000 AFIX 0 C33 1 0.395648 0.226861 -0.229020 21.00000 0.05641 0.03207 = 0.04357 -0.00524 -0.00061 -0.00822 AFIX 43 H33 2 0.375639 0.199780 -0.255249 21.00000 -1.20000 AFIX 0 C34 1 0.441074 0.270705 -0.246724 21.00000 0.05471 0.03098 = 0.04050 -0.00611 0.00082 -0.00590 AFIX 43 H34 2 0.448360 0.275416 -0.285546 21.00000 -1.20000 AFIX 0 C35 1 0.475743 0.307614 -0.206780 21.00000 0.05172 0.02727 = 0.03899 -0.00684 0.00161 -0.00182 AFIX 43 H35 2 0.506586 0.337759 -0.218585 21.00000 -1.20000 AFIX 0 PART 2 -21 SAME 0.01 O13 > C35 O13B 3 0.487384 0.335884 -0.058070 -21.00000 0.04104 0.01747 = 0.02584 -0.00284 -0.00161 0.00984 O14B 3 0.517165 0.381115 -0.136621 -21.00000 0.04211 0.02239 = 0.02802 -0.00588 0.00123 0.00219 C29B 1 0.493919 0.339388 -0.108316 -21.00000 0.04228 0.02238 = 0.02916 -0.00378 -0.00003 0.00452 AFIX 66 C30B 1 0.456659 0.293496 -0.144705 -21.00000 0.04712 0.02534 = 0.03720 -0.00690 0.00004 0.00072 C31B 1 0.410744 0.253616 -0.120085 -21.00000 0.05211 0.03017 = 0.04090 -0.00598 0.00148 -0.00404 AFIX 43 H31B 2 0.404051 0.255085 -0.080902 -21.00000 -1.20000 AFIX 65 C32B 1 0.374622 0.211586 -0.152796 -21.00000 0.05627 0.03145 = 0.04345 -0.00449 0.00069 -0.00664 AFIX 43 H32B 2 0.343241 0.184330 -0.135970 -21.00000 -1.20000 AFIX 65 C33B 1 0.384414 0.209436 -0.210127 -21.00000 0.05671 0.03156 = 0.04336 -0.00560 0.00000 -0.00765 AFIX 43 H33B 2 0.359726 0.180711 -0.232483 -21.00000 -1.20000 AFIX 65 C34B 1 0.430329 0.249316 -0.234747 -21.00000 0.05558 0.03013 = 0.04164 -0.00605 -0.00010 -0.00648 AFIX 43 H34B 2 0.437021 0.247847 -0.273929 -21.00000 -1.20000 AFIX 65 C35B 1 0.466451 0.291346 -0.202036 -21.00000 0.05114 0.02744 = 0.03852 -0.00670 0.00117 -0.00197 AFIX 43 H35B 2 0.497832 0.318603 -0.218863 -21.00000 -1.20000 AFIX 0 PART 0 C36 1 0.317998 0.554515 0.174806 11.00000 0.04124 0.02518 = 0.02645 0.00121 0.00218 0.00069 C37 1 0.244166 0.575062 0.200875 11.00000 0.04696 0.03585 = 0.02968 0.01085 0.01194 0.01434 C38 1 0.161888 0.574467 0.171596 11.00000 0.04781 0.07123 = 0.03798 0.01706 0.01055 0.01764 AFIX 43 H38 2 0.152681 0.559875 0.134616 11.00000 -1.20000 AFIX 0 C39 1 0.096006 0.595307 0.197616 11.00000 0.05751 0.06650 = 0.06362 0.02289 0.02597 0.01881 AFIX 43 H39 2 0.041929 0.597285 0.176449 11.00000 -1.20000 AFIX 0 C40 1 0.102144 0.612637 0.249368 11.00000 0.07252 0.06712 = 0.06990 0.01020 0.03401 0.03642 AFIX 43 H40 2 0.053285 0.624050 0.266405 11.00000 -1.20000 AFIX 0 C41 1 0.177662 0.613886 0.277286 11.00000 0.08520 0.04641 = 0.06038 -0.00668 0.02978 0.02832 AFIX 43 H41 2 0.182032 0.627768 0.314640 11.00000 -1.20000 AFIX 0 C42 1 0.256506 0.595326 0.255023 11.00000 0.07225 0.04472 = 0.03350 0.00829 0.01016 0.03116 AFIX 43 H42 2 0.310737 0.597152 0.276010 11.00000 -1.20000 AFIX 0 PU4 4 0.452049 0.597710 0.518620 11.00000 0.02232 0.01564 = 0.01711 0.00058 0.00142 0.00030 PU5 4 0.664595 0.528457 0.533475 11.00000 0.02046 0.01818 = 0.01803 -0.00009 0.00058 -0.00100 PU6 4 0.523974 0.527221 0.390787 11.00000 0.02325 0.01701 = 0.01502 0.00089 0.00190 -0.00075 PART 1 10.5 O19 3 0.535733 0.541647 0.568200 10.50000 0.02911 0.02003 = 0.01370 -0.00079 0.00554 -0.00335 PART 2 10.5 O19B 3 0.551615 0.555016 0.590518 10.50000 0.02470 0.01989 = 0.01407 -0.00501 -0.00235 -0.00407 PART 0 PART 1 10.5 O20 3 0.578636 0.585735 0.465666 10.50000 0.02028 0.02700 = 0.01912 0.00216 0.00700 -0.00198 PART 2 10.5 O20B 3 0.556257 0.561896 0.477005 10.50000 0.02144 0.02610 = 0.01519 -0.00278 0.00096 0.00638 PART 0 PART 1 10.5 O21 3 0.578089 0.459140 0.551505 10.50000 0.02687 0.01711 = 0.02412 0.00135 0.00857 -0.01160 PART 2 10.5 O21B 3 0.606255 0.447380 0.571068 10.50000 0.02715 0.01772 = 0.01966 0.00266 0.00812 -0.00665 PART 0 PART 1 10.5 O22 3 0.402186 0.516563 0.539207 10.50000 0.02568 0.01254 = 0.01959 -0.00422 0.00045 0.00204 PART 2 10.5 O22B 3 0.365500 0.523932 0.552373 10.50000 0.01857 0.00763 = 0.02412 -0.00445 -0.00043 0.00398 PART 0 O23 3 0.554463 0.665356 0.548419 11.00000 0.03449 0.02114 = 0.02741 -0.00565 0.00007 -0.00646 O24 3 0.681822 0.621569 0.558057 11.00000 0.02757 0.01948 = 0.03321 -0.00159 0.00306 -0.00519 O25 3 0.589722 0.377436 0.393153 11.00000 0.03261 0.02550 = 0.02579 0.00100 0.00684 0.00519 O26 3 0.578673 0.453306 0.339812 11.00000 0.06024 0.02158 = 0.03127 0.00295 0.02034 0.01564 O27 3 0.448953 0.661173 0.447131 11.00000 0.05033 0.01591 = 0.02168 0.00372 0.00251 0.00441 O28 3 0.476303 0.619554 0.367470 11.00000 0.04682 0.01463 = 0.02494 0.00407 0.00750 0.00581 O29 3 0.762241 0.456354 0.531903 11.00000 0.02619 0.02555 = 0.04591 0.00068 -0.00325 0.00546 O30 3 0.695907 0.379553 0.502107 11.00000 0.02480 0.02221 = 0.04942 -0.00455 -0.00474 0.00872 O31 3 0.713815 0.524443 0.634262 11.00000 0.03721 0.02849 = 0.01751 0.00279 -0.00127 -0.00722 O32 3 0.817424 0.553979 0.587514 11.00000 0.03407 0.02813 = 0.03224 -0.00105 0.00394 -0.00701 O33 3 0.657616 0.568964 0.371701 11.00000 0.03579 0.03383 = 0.02085 0.00467 0.00743 -0.00863 O34 3 0.571068 0.559729 0.293199 11.00000 0.03636 0.02670 = 0.02227 -0.00432 0.00501 -0.00727 O35 3 0.758600 0.556511 0.464343 11.00000 0.02530 0.03026 = 0.02924 0.00075 0.00753 -0.00834 O36 3 0.413254 0.513481 0.315295 11.00000 0.03361 0.02968 = 0.02168 0.00200 -0.00239 -0.00235 C43 1 0.636370 0.664007 0.557868 11.00000 0.03081 0.02674 = 0.01517 -0.00506 0.00099 -0.00334 C44 1 0.679970 0.717650 0.568867 11.00000 0.03655 0.02185 = 0.01689 -0.00681 0.00893 -0.00992 C45 1 0.644795 0.764317 0.552663 11.00000 0.04594 0.02464 = 0.02922 -0.00240 0.02024 -0.00148 AFIX 43 H45 2 0.589080 0.765571 0.533691 11.00000 -1.20000 AFIX 0 C46 1 0.691236 0.811602 0.564026 11.00000 0.06371 0.02358 = 0.06796 -0.00409 0.02272 -0.01076 AFIX 43 H46 2 0.666331 0.845149 0.552397 11.00000 -1.20000 AFIX 0 C47 1 0.768673 0.811164 0.590422 11.00000 0.07860 0.02605 = 0.06488 -0.01529 0.00450 -0.02640 AFIX 43 H47 2 0.799061 0.843943 0.597208 11.00000 -1.20000 AFIX 0 C48 1 0.804044 0.764229 0.607546 11.00000 0.05883 0.04034 = 0.06542 -0.00829 0.00577 -0.02218 AFIX 43 H48 2 0.859455 0.764023 0.627025 11.00000 -1.20000 AFIX 0 C49 1 0.762167 0.716910 0.597583 11.00000 0.04086 0.03444 = 0.03493 -0.00460 0.00112 -0.01247 AFIX 43 H49 2 0.787931 0.683777 0.609802 11.00000 -1.20000 AFIX 0 C50 1 0.592874 0.401939 0.346506 11.00000 0.04261 0.01891 = 0.02741 -0.00344 0.00151 0.00430 C51 1 0.620974 0.371899 0.297824 11.00000 0.06562 0.02747 = 0.02335 0.00114 0.00742 0.01776 C52 1 0.648834 0.318060 0.305741 11.00000 0.07678 0.02844 = 0.04366 0.00197 0.01855 0.01128 AFIX 43 H52 2 0.647384 0.301244 0.341477 11.00000 -1.20000 AFIX 0 C53 1 0.677869 0.290167 0.262003 11.00000 0.07234 0.03058 = 0.05287 -0.00654 0.02693 0.00353 AFIX 43 H53 2 0.705750 0.256535 0.268859 11.00000 -1.20000 AFIX 0 C54 1 0.666997 0.310372 0.208740 11.00000 0.08012 0.06372 = 0.04318 -0.01116 0.02786 0.00203 AFIX 43 H54 2 0.678686 0.288389 0.177757 11.00000 -1.20000 AFIX 0 C55 1 0.638466 0.363779 0.199169 11.00000 0.11665 0.06835 = 0.02277 -0.01040 0.00764 0.01316 AFIX 43 H55 2 0.635908 0.379252 0.162548 11.00000 -1.20000 AFIX 0 C56 1 0.613507 0.394052 0.245849 11.00000 0.08831 0.04499 = 0.02460 0.00573 0.01242 0.00865 AFIX 43 H56 2 0.591782 0.429573 0.240314 11.00000 -1.20000 AFIX 0 C57 1 0.445166 0.656884 0.394410 11.00000 0.03652 0.02391 = 0.02279 0.00295 0.00142 0.00644 C58 1 0.395939 0.702978 0.362650 11.00000 0.04288 0.02344 = 0.02742 0.01080 -0.00055 0.00652 C59 1 0.378609 0.699265 0.305656 11.00000 0.06513 0.03775 = 0.03048 0.00164 -0.00681 0.01135 AFIX 43 H59 2 0.400977 0.670612 0.285142 11.00000 -1.20000 AFIX 0 C60 1 0.326375 0.739279 0.277901 11.00000 0.11456 0.06942 = 0.03834 0.01357 -0.00982 0.04869 AFIX 43 H60 2 0.314736 0.737619 0.238036 11.00000 -1.20000 AFIX 0 C61 1 0.293033 0.779129 0.305756 11.00000 0.08831 0.03210 = 0.05415 0.01872 0.00249 0.01619 AFIX 43 H61 2 0.257517 0.805033 0.285744 11.00000 -1.20000 AFIX 0 C62 1 0.309288 0.783079 0.362378 11.00000 0.05540 0.04365 = 0.05602 0.00530 0.00242 0.01848 AFIX 43 H62 2 0.286498 0.812289 0.381857 11.00000 -1.20000 AFIX 0 C63 1 0.361559 0.742757 0.393594 11.00000 0.04640 0.03015 = 0.03996 0.00889 0.01593 0.00723 AFIX 43 H63 2 0.371503 0.743854 0.433573 11.00000 -1.20000 AFIX 0 C64 1 0.756876 0.404493 0.527791 11.00000 0.02681 0.02559 = 0.03676 0.00125 0.00594 0.00209 C65 1 0.831717 0.372378 0.551338 11.00000 0.02279 0.02886 = 0.03161 -0.00223 0.00130 0.00181 C66 1 0.905627 0.399369 0.576545 11.00000 0.03035 0.03554 = 0.04781 -0.00079 -0.00287 -0.00402 AFIX 43 H66 2 0.907591 0.437648 0.577349 11.00000 -1.20000 AFIX 0 C67 1 0.974485 0.369646 0.599832 11.00000 0.02486 0.06217 = 0.05809 0.00828 -0.01040 -0.00236 AFIX 43 H67 2 1.025365 0.387118 0.614585 11.00000 -1.20000 AFIX 0 C68 1 0.967926 0.314473 0.601222 11.00000 0.03116 0.06244 = 0.07294 0.02737 -0.01210 0.00944 AFIX 43 H68 2 1.012395 0.294245 0.620996 11.00000 -1.20000 AFIX 0 C69 1 0.900029 0.287974 0.575281 11.00000 0.05552 0.04018 = 0.07670 -0.00076 -0.02048 0.01690 AFIX 43 H69 2 0.899729 0.249725 0.573127 11.00000 -1.20000 AFIX 0 C70 1 0.830540 0.317828 0.551777 11.00000 0.03349 0.02704 = 0.04262 -0.00147 -0.00960 0.00520 AFIX 43 H70 2 0.781272 0.299429 0.535714 11.00000 -1.20000 AFIX 0 C71 1 0.785857 0.547244 0.632456 11.00000 0.03219 0.02065 = 0.02841 0.00243 -0.00023 0.00595 C72 1 0.830425 0.568077 0.686455 11.00000 0.04499 0.02332 = 0.03346 -0.00086 -0.00645 0.00001 C73 1 0.809336 0.549707 0.738404 11.00000 0.07435 0.04341 = 0.03188 0.00946 -0.00730 -0.00736 AFIX 43 H73 2 0.767835 0.522078 0.739167 11.00000 -1.20000 AFIX 0 C74 1 0.846433 0.570084 0.789177 11.00000 0.09072 0.08627 = 0.02669 0.00449 -0.00570 -0.02134 AFIX 43 H74 2 0.831351 0.557495 0.824531 11.00000 -1.20000 AFIX 0 C75 1 0.907712 0.610509 0.785036 11.00000 0.10368 0.09068 = 0.04599 -0.02112 -0.00561 -0.03488 AFIX 43 H75 2 0.934204 0.625254 0.819156 11.00000 -1.20000 AFIX 0 C76 1 0.931009 0.629377 0.737456 11.00000 0.07195 0.05795 = 0.05733 -0.01504 -0.00238 -0.02801 AFIX 43 H76 2 0.972930 0.656829 0.737474 11.00000 -1.20000 AFIX 0 C77 1 0.892424 0.608007 0.686092 11.00000 0.06905 0.03392 = 0.04969 -0.00470 -0.00168 -0.01606 AFIX 43 H77 2 0.908851 0.620934 0.651210 11.00000 -1.20000 AFIX 0 C78 1 0.642620 0.575744 0.317496 11.00000 0.03222 0.01442 = 0.02319 -0.00562 0.00527 0.00311 C79 1 0.707667 0.602204 0.286737 11.00000 0.03567 0.02301 = 0.02942 0.00364 0.00690 0.00035 C80 1 0.785717 0.610423 0.311171 11.00000 0.03875 0.05792 = 0.04377 0.00804 -0.00060 -0.00939 AFIX 43 H80 2 0.800079 0.601552 0.349737 11.00000 -1.20000 AFIX 0 C81 1 0.846711 0.632599 0.278571 11.00000 0.05332 0.12265 = 0.04913 0.02433 0.00377 -0.02395 AFIX 43 H81 2 0.902254 0.638934 0.296399 11.00000 -1.20000 AFIX 0 C82 1 0.830627 0.645575 0.222641 11.00000 0.04695 0.05291 = 0.04732 0.00843 0.00768 0.00145 AFIX 43 H82 2 0.872602 0.661993 0.202343 11.00000 -1.20000 AFIX 0 C83 1 0.753173 0.634071 0.197958 11.00000 0.05488 0.04140 = 0.03085 0.00359 0.00910 -0.00972 AFIX 43 H83 2 0.742063 0.640384 0.158577 11.00000 -1.20000 AFIX 0 C84 1 0.689163 0.613778 0.226107 11.00000 0.04472 0.01979 = 0.03135 0.00344 0.00198 -0.00198 AFIX 43 H84 2 0.634346 0.607305 0.207206 11.00000 -1.20000 REM p21onn_a.res in P2(1)/n REM wR2 = 0.1964, GooF = S = 1.186, Restrained GooF = 1.175 for all data REM R1 = 0.0594 for 11574 Fo > 4sig(Fo) and 0.1018 for all 16849 data REM 1326 parameters refined using 352 restraints AFIX 0 HKLF 4 REM p21onn_a.res in P2(1)/n REM wR2 = 0.142629, GooF = S = 1.07385, Restrained GooF = 1.01215 for all data REM R1 = 0.055432 for 11572 Fo > 4sig(Fo) and 0.094746 for all 16844 data REM 1338 parameters refined using 2088 restraints END WGHT 0.0295 289.5884 REM Highest difference peak 1.636, deepest hole -1.693, 1-sigma level 0.300 Q1 1 0.2608 0.5243 -0.0896 11.00000 0.05 1.64 Q2 1 0.3329 0.4316 -0.0395 11.00000 0.05 1.54 Q3 1 0.4036 0.3986 -0.0379 11.00000 0.05 1.52 Q4 1 0.2628 0.5289 0.0625 11.00000 0.05 1.46 Q5 1 0.5570 0.3991 0.0659 11.00000 0.05 1.45 Q6 1 0.4320 0.3206 -0.0736 11.00000 0.05 1.44 Q7 1 0.7153 0.3931 0.3955 11.00000 0.05 1.43 Q8 1 0.5000 0.5000 0.0000 10.50000 0.05 1.42 Q9 1 0.5206 0.5194 0.1552 11.00000 0.05 1.42 Q10 1 0.2298 0.1491 -0.0906 11.00000 0.05 1.40 Q11 1 0.7802 0.8973 0.5882 11.00000 0.05 1.38 Q12 1 0.3799 0.4677 0.5317 11.00000 0.05 1.38 Q13 1 0.5957 0.4398 0.5093 11.00000 0.05 1.35 Q14 1 0.5765 0.4795 -0.0031 11.00000 0.05 1.31 Q15 1 0.5316 0.4476 -0.0188 11.00000 0.05 1.27 Q16 1 0.4242 0.4012 0.0128 11.00000 0.05 1.26 Q17 1 0.5711 0.5357 0.4401 11.00000 0.05 1.24 Q18 1 0.9513 0.2204 0.6010 11.00000 0.05 1.24 Q19 1 0.7174 0.7985 0.6335 11.00000 0.05 1.23 Q20 1 0.4668 0.5479 0.3369 11.00000 0.05 1.23 ; _shelx_res_checksum 2679 _shelx_hkl_file ; 2 0 0 2652.93 342.77 2 0 0 2907.31 343.17 -3 0 0 469.85 120.19 -4 0 0 181.68 29.90 -4 0 0 185.38 32.10 -4 0 0 159.28 31.40 4 0 0 242.58 30.50 4 0 0 238.18 30.30 4 0 0 290.17 34.00 -4 0 0 161.48 31.10 5 0 0 42.20 21.10 -5 0 0 9.90 16.50 -5 0 0 28.60 16.40 5 0 0 68.99 16.30 -5 0 0 97.69 19.00 -6 0 0 1414.46 200.58 6 0 0 1643.14 198.98 6 0 0 1574.24 198.78 -6 0 0 1696.53 199.38 -6 0 0 1633.74 199.78 7 0 0 0.90 17.40 -7 0 0 33.00 22.50 -7 0 0 41.10 18.40 7 0 0 21.20 14.50 7 0 0 55.09 23.60 -7 0 0 13.00 17.20 -8 0 0 1753.32 216.18 8 0 0 1529.75 212.68 8 0 0 1932.21 218.68 -8 0 0 1624.04 214.68 -8 0 0 1802.02 214.88 8 0 0 1613.74 211.78 -8 0 0 1790.72 220.48 -9 0 0 -5.80 24.60 9 0 0 -27.60 14.90 -9 0 0 -39.20 25.60 -9 0 0 -11.90 21.10 -9 0 0 14.70 21.10 9 0 0 -7.30 18.60 9 0 0 -15.20 28.40 10 0 0 1617.74 200.08 -10 0 0 1727.73 202.18 -10 0 0 1586.14 202.88 10 0 0 1550.34 206.88 -10 0 0 1461.05 203.88 10 0 0 1580.14 199.28 -10 0 0 1616.84 203.18 11 0 0 -8.40 18.50 11 0 0 1.30 15.00 -11 0 0 -2.50 22.60 11 0 0 -10.20 31.60 -11 0 0 -8.10 23.50 -11 0 0 -21.80 25.80 -11 0 0 -2.50 26.10 12 0 0 16.20 15.90 -12 0 0 -33.30 27.10 -12 0 0 -14.50 29.20 12 0 0 18.70 33.20 12 0 0 -10.00 19.00 -12 0 0 -13.50 28.00 -12 0 0 -16.50 24.30 13 0 0 -16.90 19.70 13 0 0 -19.80 15.90 -13 0 0 -5.20 33.30 -13 0 0 -14.70 28.70 -13 0 0 38.90 28.60 13 0 0 -41.40 37.20 -13 0 0 -30.20 31.70 -14 0 0 1151.18 158.68 14 0 0 1204.68 149.79 -14 0 0 1206.18 161.98 -14 0 0 1209.98 159.08 14 0 0 1142.19 150.98 14 0 0 1305.27 168.48 -15 0 0 11.10 31.50 15 0 0 8.80 39.60 -15 0 0 21.80 32.40 -16 0 0 457.75 76.69 -16 0 0 602.14 79.49 16 0 0 493.35 77.19 -17 0 0 69.69 42.10 17 0 0 -2.10 36.70 -18 0 0 22.80 45.00 18 0 0 18.70 37.70 2 -1 0 -7.80 6.70 2 -1 0 -4.10 5.50 2 -1 0 -1.80 16.00 -2 -1 0 -11.40 4.20 2 1 0 24.10 5.90 2 1 0 10.20 5.90 -2 1 0 -11.80 4.40 2 1 0 3.80 7.20 2 1 0 -10.90 5.50 -3 -1 0 667.63 82.89 -3 -1 0 542.35 82.99 -3 -1 0 750.62 85.79 3 1 0 665.93 82.59 3 1 0 720.03 84.59 3 1 0 680.53 83.69 -3 1 0 771.32 90.49 3 1 0 504.95 82.59 -4 -1 0 49.70 20.00 -4 -1 0 76.49 19.20 4 -1 0 121.29 24.90 4 -1 0 61.59 15.90 4 -1 0 60.19 19.40 -4 -1 0 94.39 18.80 4 1 0 82.79 19.10 -4 1 0 106.99 22.60 -4 1 0 141.49 21.10 -4 1 0 54.49 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5.70 0.00 -8 27 3 -5.53 0.00 8 27 3 -2.07 0.00 6 28 3 -2.82 0.00 4 29 3 -3.08 0.00 -19 1 4 4.07 0.00 -19 2 4 -7.37 0.00 -19 3 4 2.90 0.00 18 7 4 -2.18 0.00 -18 10 4 2.61 0.00 17 12 4 1.21 0.00 16 15 4 0.13 0.00 -16 16 4 -3.44 0.00 15 17 4 -3.35 0.00 13 21 4 3.68 0.00 -13 22 4 -1.68 0.00 -12 23 4 0.80 0.00 10 25 4 -4.55 0.00 -8 27 4 0.76 0.00 -6 28 4 4.33 0.00 6 28 4 -7.59 0.00 -4 29 4 0.25 0.00 4 29 4 -2.10 0.00 -19 0 5 4.15 0.00 -19 1 5 -2.67 0.00 -19 2 5 3.39 0.00 -19 3 5 -2.63 0.00 18 5 5 3.67 0.00 18 6 5 -1.90 0.00 -18 10 5 1.29 0.00 17 11 5 -0.09 0.00 -16 16 5 -5.49 0.00 15 17 5 2.44 0.00 14 19 5 0.95 0.00 -14 20 5 2.38 0.00 12 22 5 0.71 0.00 -12 23 5 5.43 0.00 -9 26 5 3.02 0.00 -8 27 5 -1.68 0.00 7 27 5 -1.46 0.00 -6 28 5 -3.82 0.00 -4 29 5 -6.69 0.00 3 29 5 5.05 0.00 -19 1 6 2.56 0.00 -19 2 6 -6.57 0.00 18 3 6 0.49 0.00 18 4 6 4.86 0.00 18 5 6 0.47 0.00 -18 9 6 5.45 0.00 17 10 6 1.55 0.00 -17 13 6 4.03 0.00 16 14 6 5.91 0.00 -16 16 6 -3.80 0.00 -15 18 6 -1.17 0.00 -14 20 6 2.96 0.00 13 20 6 0.19 0.00 12 22 6 -5.19 0.00 -12 23 6 -0.53 0.00 11 23 6 3.85 0.00 -11 24 6 -1.17 0.00 -10 25 6 3.52 0.00 -9 26 6 -3.26 0.00 8 26 6 -5.81 0.00 7 27 6 5.33 0.00 -6 28 6 6.54 0.00 5 28 6 0.39 0.00 -3 29 6 -6.42 0.00 2 29 6 1.75 0.00 18 1 7 5.75 0.00 18 2 7 -2.19 0.00 -18 9 7 -1.87 0.00 17 9 7 -4.02 0.00 -17 13 7 -6.91 0.00 16 13 7 2.22 0.00 15 16 7 -7.43 0.00 -15 18 7 0.34 0.00 14 18 7 -1.85 0.00 13 20 7 -2.47 0.00 -11 24 7 -1.30 0.00 10 24 7 2.65 0.00 -10 25 7 -1.44 0.00 9 25 7 -1.79 0.00 -7 27 7 4.66 0.00 -5 28 7 1.33 0.00 -2 29 7 0.98 0.00 -1 29 7 1.50 0.00 0 29 7 -6.20 0.00 1 29 7 4.13 0.00 -18 8 8 0.00 0.00 17 8 8 2.07 0.00 -17 12 8 -1.24 0.00 16 12 8 11.33 0.00 -16 15 8 4.05 0.00 15 15 8 -2.08 0.00 -13 21 8 -8.35 0.00 12 21 8 2.69 0.00 -7 27 8 -3.55 0.00 6 27 8 -1.30 0.00 -5 28 8 1.89 0.00 4 28 8 3.49 0.00 17 6 9 -1.57 0.00 -18 7 9 0.92 0.00 17 7 9 -5.58 0.00 -18 8 9 5.42 0.00 16 11 9 1.45 0.00 -17 12 9 -0.28 0.00 15 14 9 -1.43 0.00 -16 15 9 -1.39 0.00 -15 17 9 2.47 0.00 14 17 9 8.49 0.00 -14 19 9 -1.02 0.00 -12 22 9 1.20 0.00 11 22 9 -2.44 0.00 10 23 9 1.92 0.00 9 24 9 2.28 0.00 -9 25 9 3.48 0.00 8 25 9 -6.43 0.00 -8 26 9 -3.85 0.00 -6 27 9 4.95 0.00 5 27 9 0.53 0.00 -4 28 9 6.80 0.00 2 28 9 -5.85 0.00 3 28 9 4.57 0.00 17 3 10 1.37 0.00 17 4 10 1.19 0.00 -18 6 10 3.70 0.00 -18 7 10 3.59 0.00 16 10 10 1.50 0.00 -17 11 10 3.52 0.00 -16 14 10 2.24 0.00 14 16 10 -0.36 0.00 13 18 10 -1.78 0.00 -13 20 10 1.18 0.00 -11 23 10 -0.03 0.00 -10 24 10 -2.78 0.00 6 26 10 -0.92 0.00 4 27 10 -0.94 0.00 -2 28 10 -0.90 0.00 -1 28 10 -5.93 0.00 0 28 10 3.09 0.00 1 28 10 -2.68 0.00 -18 4 11 -7.06 0.00 -18 5 11 7.35 0.00 16 8 11 5.53 0.00 -17 10 11 4.53 0.00 15 12 11 -2.11 0.00 14 15 11 2.27 0.00 -15 16 11 -3.34 0.00 13 17 11 1.52 0.00 -14 18 11 -6.74 0.00 12 19 11 1.31 0.00 -12 21 11 5.94 0.00 10 22 11 -2.61 0.00 9 23 11 4.04 0.00 8 24 11 -2.54 0.00 -8 25 11 3.23 0.00 7 25 11 0.67 0.00 -7 26 11 -5.54 0.00 5 26 11 5.18 0.00 -5 27 11 -5.76 0.00 3 27 11 6.27 0.00 -18 0 12 7.33 0.00 -18 1 12 1.30 0.00 -18 2 12 4.81 0.00 -18 3 12 4.18 0.00 16 6 12 -4.03 0.00 16 7 12 2.76 0.00 -17 9 12 10.61 0.00 15 11 12 -5.69 0.00 -16 13 12 -1.81 0.00 14 14 12 4.40 0.00 -13 19 12 4.81 0.00 11 20 12 -3.05 0.00 -11 22 12 1.12 0.00 -10 23 12 -1.98 0.00 -9 24 12 2.44 0.00 6 25 12 -2.89 0.00 -6 26 12 -1.08 0.00 4 26 12 -1.17 0.00 -3 27 12 3.92 0.00 -2 27 12 4.95 0.00 1 27 12 -6.35 0.00 2 27 12 0.67 0.00 16 1 13 0.04 0.00 16 2 13 0.49 0.00 16 3 13 -1.36 0.00 16 4 13 -2.57 0.00 -17 8 13 -0.64 0.00 15 9 13 3.08 0.00 -16 12 13 -5.13 0.00 14 13 13 -0.75 0.00 -14 17 13 2.35 0.00 11 19 13 -1.61 0.00 -12 20 13 3.60 0.00 -7 25 13 -3.97 0.00 5 25 13 -0.47 0.00 -5 26 13 -14.63 0.00 3 26 13 0.16 0.00 -17 6 14 1.79 0.00 -17 7 14 4.14 0.00 15 7 14 6.00 0.00 -16 11 14 -2.37 0.00 -15 14 14 3.09 0.00 13 14 14 -0.64 0.00 -14 16 14 4.20 0.00 -13 18 14 1.88 0.00 11 18 14 -5.06 0.00 9 21 14 -2.07 0.00 -10 22 14 0.79 0.00 8 22 14 3.63 0.00 -9 23 14 0.23 0.00 7 23 14 -1.08 0.00 -6 25 14 0.62 0.00 4 25 14 0.18 0.00 -3 26 14 -1.00 0.00 -2 26 14 -3.96 0.00 -1 26 14 -8.29 0.00 0 26 14 2.40 0.00 1 26 14 -5.13 0.00 -17 0 15 0.09 0.00 -17 1 15 -5.11 0.00 -17 2 15 2.09 0.00 -17 3 15 -9.22 0.00 -17 4 15 -1.81 0.00 15 4 15 -0.76 0.00 15 5 15 1.44 0.00 -16 9 15 -3.02 0.00 -16 10 15 1.86 0.00 14 10 15 -7.38 0.00 -15 13 15 -0.27 0.00 13 13 15 -2.15 0.00 -14 15 15 0.91 0.00 -13 17 15 -1.95 0.00 11 17 15 3.65 0.00 10 19 15 3.85 0.00 -11 20 15 1.55 0.00 9 20 15 -7.23 0.00 -10 21 15 -5.39 0.00 -9 22 15 5.47 0.00 -8 23 15 -5.61 0.00 6 23 15 3.67 0.00 -4 25 15 4.98 0.00 2 25 15 3.24 0.00 -16 8 16 -4.19 0.00 14 8 16 -0.87 0.00 13 11 16 -2.40 0.00 -14 14 16 -4.91 0.00 12 14 16 1.63 0.00 -13 16 16 1.84 0.00 11 16 16 -1.18 0.00 -12 18 16 -3.43 0.00 10 18 16 0.44 0.00 -11 19 16 0.90 0.00 9 19 16 0.58 0.00 -7 23 16 -5.34 0.00 5 23 16 -1.52 0.00 -5 24 16 2.82 0.00 3 24 16 -0.80 0.00 -2 25 16 6.27 0.00 -1 25 16 3.60 0.00 0 25 16 1.52 0.00 14 4 17 0.64 0.00 -16 5 17 1.45 0.00 14 5 17 2.28 0.00 -16 6 17 4.12 0.00 -15 10 17 -3.08 0.00 -14 13 17 3.14 0.00 -13 15 17 -2.09 0.00 11 15 17 4.69 0.00 -12 17 17 1.50 0.00 9 18 17 -0.40 0.00 5 22 17 -1.88 0.00 -6 23 17 -9.45 0.00 -3 24 17 5.03 0.00 -2 24 17 2.29 0.00 -1 24 17 2.10 0.00 0 24 17 -2.08 0.00 1 24 17 -1.79 0.00 -16 0 18 -7.30 0.00 -16 1 18 -6.18 0.00 -16 2 18 -9.81 0.00 13 7 18 3.08 0.00 -15 8 18 -0.44 0.00 12 11 18 6.70 0.00 -14 12 18 -11.64 0.00 -13 14 18 -5.72 0.00 -12 16 18 -5.68 0.00 9 17 18 -0.27 0.00 -9 20 18 0.00 0.00 -6 22 18 1.75 0.00 4 22 18 2.56 0.00 -4 23 18 -2.71 0.00 -3 23 18 -1.43 0.00 1 23 18 1.26 0.00 2 23 18 -0.67 0.00 13 0 19 -2.62 0.00 13 1 19 -2.00 0.00 13 2 19 1.42 0.00 13 3 19 -4.94 0.00 -15 5 19 -2.18 0.00 -15 6 19 5.63 0.00 -14 10 19 4.88 0.00 -13 13 19 -1.36 0.00 10 14 19 1.81 0.00 -12 15 19 3.20 0.00 -11 16 19 -1.89 0.00 8 17 19 3.29 0.00 -9 19 19 -5.98 0.00 -8 20 19 3.99 0.00 -6 21 19 -3.14 0.00 4 21 19 -3.34 0.00 -4 22 19 -0.96 0.00 2 22 19 -0.28 0.00 10 0 20 13.91 0.00 12 0 20 10.69 0.00 -15 1 20 8.13 0.00 -15 2 20 -0.45 0.00 12 5 20 4.57 0.00 -14 7 20 -4.57 0.00 -14 8 20 5.02 0.00 -13 11 20 -3.70 0.00 10 12 20 4.69 0.00 -12 13 20 -0.73 0.00 9 14 20 2.05 0.00 -11 15 20 -2.62 0.00 8 16 20 2.00 0.00 7 17 20 -1.22 0.00 -9 18 20 2.97 0.00 6 18 20 2.89 0.00 5 19 20 -3.13 0.00 -6 20 20 -2.51 0.00 4 20 20 1.99 0.00 -4 21 20 1.49 0.00 2 21 20 5.33 0.00 11 0 21 0.17 0.00 -14 3 21 3.46 0.00 -14 4 21 1.57 0.00 -14 5 21 2.70 0.00 11 6 21 -3.57 0.00 -13 9 21 -3.08 0.00 10 10 21 -0.96 0.00 -12 12 21 3.25 0.00 -11 14 21 -0.87 0.00 8 14 21 5.38 0.00 -10 15 21 -0.16 0.00 6 17 21 7.73 0.00 5 18 21 -5.44 0.00 -6 19 21 0.25 0.00 -4 20 21 0.37 0.00 1 20 21 2.52 0.00 -13 6 22 2.38 0.00 10 7 22 2.28 0.00 -12 10 22 10.22 0.00 9 10 22 -7.17 0.00 -11 12 22 2.31 0.00 -10 14 22 0.82 0.00 7 14 22 5.20 0.00 -9 15 22 -1.82 0.00 -8 16 22 2.24 0.00 -7 17 22 -0.21 0.00 -6 18 22 -3.19 0.00 3 18 22 -4.53 0.00 -4 19 22 -0.73 0.00 -3 19 22 -3.89 0.00 0 19 22 1.02 0.00 1 19 22 -0.25 0.00 -13 0 23 -1.07 0.00 -13 1 23 -3.22 0.00 10 1 23 -3.03 0.00 -12 7 23 1.44 0.00 9 7 23 -2.91 0.00 -11 10 23 -6.36 0.00 8 10 23 -3.37 0.00 -10 12 23 3.42 0.00 7 12 23 -1.05 0.00 -8 15 23 2.08 0.00 5 15 23 0.10 0.00 -7 16 23 4.05 0.00 4 16 23 2.31 0.00 -5 17 23 -4.69 0.00 2 17 23 2.24 0.00 -3 18 23 6.04 0.00 -2 18 23 1.20 0.00 -1 18 23 3.77 0.00 0 18 23 1.64 0.00 -12 0 24 -11.05 0.00 -12 1 24 -1.96 0.00 9 1 24 -4.22 0.00 -12 2 24 -6.96 0.00 -12 3 24 -4.94 0.00 -11 7 24 -2.76 0.00 8 7 24 0.29 0.00 -10 10 24 2.35 0.00 -8 13 24 3.40 0.00 5 13 24 4.09 0.00 -7 14 24 -6.25 0.00 4 14 24 -4.24 0.00 -6 15 24 6.06 0.00 3 15 24 1.86 0.00 -4 16 24 -3.89 0.00 1 16 24 5.13 0.00 -11 0 25 -5.98 0.00 -11 1 25 1.86 0.00 -11 2 25 -7.10 0.00 -11 3 25 2.43 0.00 -10 6 25 -5.90 0.00 7 6 25 0.68 0.00 -10 7 25 -3.23 0.00 -9 9 25 0.74 0.00 6 9 25 -2.20 0.00 -8 11 25 -0.45 0.00 -7 12 25 0.58 0.00 4 12 25 -2.10 0.00 -6 13 25 -1.16 0.00 3 13 25 0.88 0.00 -5 14 25 3.66 0.00 -4 14 25 3.98 0.00 1 14 25 -3.73 0.00 -2 15 25 -2.12 0.00 -1 15 25 -1.61 0.00 -10 0 26 1.18 0.00 -10 1 26 -2.00 0.00 6 4 26 1.40 0.00 -9 5 26 5.67 0.00 6 5 26 1.63 0.00 -9 6 26 -3.88 0.00 5 7 26 -2.97 0.00 -8 8 26 -0.81 0.00 4 9 26 -2.08 0.00 -7 10 26 7.05 0.00 -6 11 26 -4.17 0.00 -5 12 26 -2.44 0.00 -4 12 26 -1.30 0.00 1 12 26 -1.29 0.00 -2 13 26 3.45 0.00 -1 13 26 0.88 0.00 5 0 27 -4.82 0.00 -8 1 27 -3.58 0.00 5 1 27 2.79 0.00 -8 2 27 1.75 0.00 -8 3 27 2.85 0.00 -8 4 27 0.96 0.00 4 5 27 -0.31 0.00 -7 6 27 -4.11 0.00 3 7 27 -4.54 0.00 -6 8 27 4.28 0.00 -5 9 27 -3.18 0.00 1 9 27 1.59 0.00 -4 10 27 1.41 0.00 -3 10 27 3.86 0.00 -2 10 27 1.26 0.00 -1 10 27 5.90 0.00 0 10 27 0.73 0.00 -6 0 28 0.81 0.00 -6 1 28 2.69 0.00 -6 2 28 3.44 0.00 -6 3 28 -2.62 0.00 2 3 28 0.98 0.00 -5 4 28 3.81 0.00 2 4 28 -0.79 0.00 -5 5 28 -1.06 0.00 1 5 28 -2.14 0.00 -4 6 28 -0.18 0.00 -3 6 28 -1.95 0.00 0 6 28 2.21 0.00 -3 7 28 1.02 0.00 -2 7 28 1.92 0.00 -1 7 28 -0.39 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130720) # 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 0.000 242 86 ' ' 2 0.000 0.500 0.500 217 81 ' ' 3 0.500 1.000 0.500 242 86 ' ' 4 0.500 0.000 1.000 217 81 ' ' # 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 1 0 1.533 0 2 0 1.642 1 2 0 2.091 -1 0 1 1.482 1 0 1 1.623 -1 1 1 1.694 0 1 1 1.188 0 2 1 1.853 1 2 1 2.309 0 0 2 1.719 2 0 2 3.246 -1 1 2 2.206 0 1 2 1.905 1 1 2 2.396 0 2 2 2.377 2 1 3 3.918 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) A total of two ethanol and three water solvent molecules were removed from the model. These solvents were highly disordered and could not be reliably refined with the model. TITL p21onn_a P 21/n R = 0.06 CELL 15.8050 24.8010 23.8130 90.00 95.63 90.00 SPGR P21/n # Solvent Accessible Volume = 916 # Electrons Found in S.A.V. = 333 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.914 0.534 0.443 ! 8.24 eA-3 C102 0.519 0.060 0.948 ! 8.20 eA-3 C103 0.507 0.873 0.063 ! 5.87 eA-3 C104 0.444 0.847 0.031 ! 4.95 eA-3 C105 0.943 0.470 0.026 ! 4.04 eA-3 C106 0.425 0.919 0.447 ! 3.35 eA-3 C107 0.051 0.553 0.017 ! 3.24 eA-3 C108 0.418 0.950 0.452 ! 3.01 eA-3 C109 0.967 0.419 0.030 ! 2.82 eA-3 C110 0.518 0.903 0.460 ! 2.69 eA-3 Q111 0.452 0.532 0.100 ! 2.66 eA-3 Q112 0.060 0.907 0.482 ! 2.63 eA-3 C113 0.017 0.422 0.095 ! 2.48 eA-3 Q114 0.109 0.093 0.266 ! 2.41 eA-3 Q115 0.237 0.875 0.413 ! 2.40 eA-3 Q116 0.664 0.577 0.048 ! 2.40 eA-3 Q117 0.355 0.460 0.248 ! 2.36 eA-3 Q118 0.463 0.439 0.304 ! 2.34 eA-3 Q119 0.043 0.235 0.140 ! 2.33 eA-3 Q120 0.704 0.384 0.400 ! 2.32 eA-3 Q121 0.531 0.024 0.427 ! 2.30 eA-3 Q122 0.457 0.274 0.709 ! 2.24 eA-3 C123 0.475 0.868 0.476 ! 2.24 eA-3 C124 0.969 0.534 0.924 ! 2.23 eA-3 Q125 0.312 0.430 0.436 ! 2.21 eA-3 C126 0.556 0.105 0.562 ! 2.21 eA-3 Q127 0.198 0.531 0.568 ! 2.20 eA-3 Q128 0.156 0.969 0.034 ! 2.20 eA-3 Q129 0.355 0.988 0.460 ! 2.19 eA-3 Q130 0.397 0.850 0.065 ! 2.19 eA-3 Q131 0.576 0.681 0.069 ! 2.19 eA-3 Q132 0.624 0.710 0.526 ! 2.18 eA-3 Q133 0.928 0.017 0.045 ! 2.13 eA-3 Q134 0.519 0.522 0.152 ! 2.12 eA-3 Q135 0.544 0.709 0.133 ! 2.11 eA-3 Q136 0.298 0.211 0.365 ! 2.11 eA-3 Q137 0.029 0.987 0.888 ! 2.11 eA-3 Q138 0.877 0.033 0.032 ! 2.10 eA-3 Q139 0.606 0.596 0.025 ! 2.09 eA-3 Q140 0.018 0.234 0.099 ! 2.07 eA-3 C141 0.531 0.007 0.073 ! 2.07 eA-3 Q142 0.998 0.547 0.663 ! 2.06 eA-3 Q143 0.775 0.677 0.085 ! 2.05 eA-3 Q144 0.089 0.439 0.462 ! 2.04 eA-3 Q145 0.309 0.342 0.109 ! 2.03 eA-3 Q146 0.218 0.967 0.049 ! 2.02 eA-3 Q147 0.054 0.641 0.077 ! 2.02 eA-3 Q148 0.962 0.954 0.837 ! 2.01 eA-3 Q149 0.658 0.491 0.046 ! 2.01 eA-3 Q150 0.644 0.174 0.062 ! 2.01 eA-3 Q151 1.004 0.619 0.440 ! 2.00 eA-3 Q152 0.175 0.704 0.972 ! 2.00 eA-3 C153 0.624 0.134 0.992 ! 1.99 eA-3 Q154 0.835 0.111 0.365 ! 1.98 eA-3 Q155 0.130 0.662 0.359 ! 1.98 eA-3 Q156 0.647 0.124 0.011 ! 1.97 eA-3 Q157 0.361 0.129 0.282 ! 1.97 eA-3 Q158 0.528 0.749 0.232 ! 1.97 eA-3 Q159 0.340 0.041 0.398 ! 1.96 eA-3 Q160 0.595 0.983 0.444 ! 1.96 eA-3 Q161 0.161 0.354 0.469 ! 1.95 eA-3 Q162 0.241 0.900 0.905 ! 1.94 eA-3 Q163 0.855 0.392 0.110 ! 1.94 eA-3 Q164 0.640 0.336 0.201 ! 1.93 eA-3 Q165 0.769 0.500 0.422 ! 1.92 eA-3 Q166 0.547 0.399 0.475 ! 1.92 eA-3 Q167 0.820 0.158 0.095 ! 1.92 eA-3 Q168 0.238 0.962 0.241 ! 1.92 eA-3 Q169 0.252 0.912 0.439 ! 1.91 eA-3 Q170 0.822 0.868 0.061 ! 1.91 eA-3 Q171 0.605 0.899 0.009 ! 1.90 eA-3 Q172 0.031 0.517 0.472 ! 1.90 eA-3 Q173 0.384 0.593 0.055 ! 1.90 eA-3 Q174 0.659 0.059 0.405 ! 1.90 eA-3 Q175 0.734 0.936 0.084 ! 1.89 eA-3 C176 0.505 0.867 0.445 ! 1.89 eA-3 Q177 0.792 0.482 0.182 ! 1.89 eA-3 Q178 0.717 0.538 0.421 ! 1.88 eA-3 Q179 0.677 0.391 0.294 ! 1.88 eA-3 Q180 0.774 0.672 0.211 ! 1.87 eA-3 Q181 0.771 0.853 0.096 ! 1.87 eA-3 Q182 0.498 0.134 0.763 ! 1.87 eA-3 Q183 0.354 0.063 0.988 ! 1.87 eA-3 Q184 0.698 0.828 0.608 ! 1.87 eA-3 Q185 0.121 0.697 0.454 ! 1.86 eA-3 Q186 0.544 0.979 0.414 ! 1.86 eA-3 Q187 0.761 0.823 0.142 ! 1.86 eA-3 Q188 0.067 0.682 0.672 ! 1.86 eA-3 Q189 0.510 0.664 0.064 ! 1.86 eA-3 Q190 0.574 0.990 0.196 ! 1.85 eA-3 Q191 0.289 0.936 0.446 ! 1.85 eA-3 Q192 0.064 0.732 0.914 ! 1.85 eA-3 Q193 0.737 0.601 0.353 ! 1.84 eA-3 Q194 0.079 0.820 0.344 ! 1.84 eA-3 Q195 0.082 0.551 0.659 ! 1.84 eA-3 Q196 0.900 0.424 0.524 ! 1.83 eA-3 Q197 0.654 0.080 0.075 ! 1.83 eA-3 Q198 0.523 0.275 0.301 ! 1.83 eA-3 Q199 0.955 0.420 0.217 ! 1.83 eA-3 ) ; _shelx_fab_checksum 39167 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pu1 Pu 0.33339(4) 0.51232(2) -0.04139(2) 0.02102(14) Uani 1 1 d . . . . . Pu2 Pu 0.47491(4) 0.39770(2) 0.01613(2) 0.01966(13) Uani 1 1 d . . . . . Pu3 Pu 0.45692(4) 0.52110(2) 0.10636(2) 0.02011(14) Uani 1 1 d . . . . . O1 O 0.4049(15) 0.4732(9) 0.0318(10) 0.023(4) Uani 0.5 1 d . U P A 1 O1B O 0.3711(15) 0.4606(9) 0.0436(10) 0.024(4) Uani 0.5 1 d . U P A 2 O2 O 0.4140(15) 0.4406(9) -0.0738(10) 0.022(4) Uani 0.5 1 d . U P A 1 O2B O 0.4401(16) 0.4521(9) -0.0548(10) 0.023(4) Uani 0.5 1 d . U P A 2 O3 O 0.5453(15) 0.4607(9) 0.0695(9) 0.016(4) Uani 0.5 1 d . U P A 1 O3B O 0.5533(15) 0.4494(9) 0.0921(10) 0.020(4) Uani 0.5 1 d . U P A 2 O4 O 0.6058(14) 0.4234(8) -0.0293(8) 0.017(4) Uani 0.5 1 d . U P B 1 O4B O 0.5723(16) 0.4447(8) -0.0217(9) 0.021(4) Uani 0.5 1 d . U P A 2 O5 O 0.2569(8) 0.4301(5) -0.0448(6) 0.041(3) Uani 1 1 d . . . . . O6 O 0.3371(7) 0.3624(4) -0.0053(5) 0.030(2) Uani 1 1 d . . . . . O9 O 0.4367(7) 0.3664(4) 0.1044(4) 0.026(2) Uani 1 1 d . . . . . O10 O 0.4173(8) 0.4417(4) 0.1546(5) 0.033(3) Uani 1 1 d . . . . . O11 O 0.5919(7) 0.3409(4) 0.0471(4) 0.026(2) Uani 1 1 d . . . . . O12 O 0.7055(7) 0.3959(4) 0.0625(5) 0.028(2) Uani 1 1 d . . . . . O15 O 0.3107(7) 0.5460(5) 0.1198(4) 0.032(3) Uani 1 1 d . . . . . O16 O 0.3884(7) 0.5464(4) 0.2025(4) 0.030(2) Uani 1 1 d . . . . . O17 O 0.2237(7) 0.5284(5) 0.0225(5) 0.041(3) Uani 1 1 d . . . . . O18 O 0.5595(7) 0.5168(4) 0.1861(4) 0.027(2) Uani 1 1 d . . . . . C1 C 0.2690(12) 0.3788(7) -0.0307(7) 0.035(4) Uani 1 1 d . . . . . C2 C 0.1998(11) 0.3404(7) -0.0493(7) 0.030(3) Uani 1 1 d . . . . . C3 C 0.2153(12) 0.2864(7) -0.0403(7) 0.034(4) Uani 1 1 d . . . . . H3 H 0.269270 0.274953 -0.023409 0.041 Uiso 1 1 calc R U . . . C4 C 0.1515(12) 0.2478(7) -0.0563(8) 0.040(4) Uani 1 1 d . . . . . H4 H 0.160892 0.210340 -0.049741 0.048 Uiso 1 1 calc R U . . . C5 C 0.0750(12) 0.2668(7) -0.0817(8) 0.039(4) Uani 1 1 d . . . . . H5 H 0.031652 0.241757 -0.093845 0.047 Uiso 1 1 calc R U . . . C6 C 0.0600(12) 0.3198(8) -0.0897(8) 0.043(4) Uani 1 1 d . . . . . H6 H 0.005631 0.331247 -0.105833 0.051 Uiso 1 1 calc R U . . . C7 C 0.1219(11) 0.3576(7) -0.0750(8) 0.037(4) Uani 1 1 d . . . . . H7 H 0.111522 0.394815 -0.082409 0.045 Uiso 1 1 calc R U . . . O7 O 0.296(3) 0.505(2) -0.1420(18) 0.034(4) Uani 0.54(6) 1 d D U P A 1 O8 O 0.182(3) 0.516(2) -0.0961(12) 0.034(4) Uani 0.54(6) 1 d D U P A 1 C8 C 0.217(3) 0.513(3) -0.1428(14) 0.035(3) Uani 0.54(6) 1 d D U P A 1 C9 C 0.164(2) 0.511(2) -0.1982(14) 0.037(4) Uani 0.54(6) 1 d D U P A 1 C10 C 0.201(2) 0.5170(18) -0.2488(15) 0.038(4) Uani 0.54(6) 1 d D U P A 1 H10 H 0.260724 0.521628 -0.248838 0.046 Uiso 0.54(6) 1 calc R U P A 1 C11 C 0.149(2) 0.5163(19) -0.2981(14) 0.040(4) Uani 0.54(6) 1 d D U P A 1 H11 H 0.174326 0.519636 -0.332406 0.048 Uiso 0.54(6) 1 calc R U P A 1 C12 C 0.066(3) 0.5112(19) -0.3016(15) 0.040(4) Uani 0.54(6) 1 d D U P A 1 H12 H 0.032250 0.513809 -0.336918 0.048 Uiso 0.54(6) 1 calc R U P A 1 C13 C 0.028(2) 0.5019(19) -0.2525(17) 0.040(4) Uani 0.54(6) 1 d D U P A 1 H13 H -0.031770 0.495380 -0.254824 0.048 Uiso 0.54(6) 1 calc R U P A 1 C14 C 0.075(2) 0.502(2) -0.1986(15) 0.039(4) Uani 0.54(6) 1 d D U P A 1 H14 H 0.049335 0.496030 -0.164810 0.047 Uiso 0.54(6) 1 calc R U P A 1 O7B O 0.301(3) 0.511(3) -0.145(2) 0.034(4) Uani 0.46(6) 1 d D U P A 2 O8B O 0.185(4) 0.523(2) -0.1028(15) 0.033(4) Uani 0.46(6) 1 d D U P A 2 C8B C 0.221(3) 0.512(4) -0.1478(16) 0.035(3) Uani 0.46(6) 1 d D U P A 2 C9B C 0.173(3) 0.518(3) -0.2048(15) 0.037(4) Uani 0.46(6) 1 d D U P A 2 C10B C 0.216(3) 0.530(2) -0.2519(17) 0.038(4) Uani 0.46(6) 1 d D U P A 2 H10B H 0.275464 0.535233 -0.248509 0.046 Uiso 0.46(6) 1 calc R U P A 2 C11B C 0.168(3) 0.535(2) -0.3030(16) 0.040(4) Uani 0.46(6) 1 d D U P A 2 H11B H 0.196484 0.546192 -0.334299 0.048 Uiso 0.46(6) 1 calc R U P A 2 C12B C 0.087(3) 0.524(2) -0.3119(17) 0.041(4) Uani 0.46(6) 1 d D U P A 2 H12B H 0.057922 0.525853 -0.348825 0.049 Uiso 0.46(6) 1 calc R U P A 2 C13B C 0.043(3) 0.510(2) -0.2663(19) 0.040(4) Uani 0.46(6) 1 d D U P A 2 H13B H -0.014975 0.499889 -0.272623 0.048 Uiso 0.46(6) 1 calc R U P A 2 C14B C 0.084(3) 0.511(2) -0.2102(17) 0.038(4) Uani 0.46(6) 1 d D U P A 2 H14B H 0.052601 0.506391 -0.178325 0.046 Uiso 0.46(6) 1 calc R U P A 2 C15 C 0.4218(11) 0.3902(6) 0.1489(7) 0.030(3) Uani 1 1 d . . . . . C16 C 0.4123(12) 0.3581(6) 0.2004(7) 0.033(4) Uani 1 1 d . . . . . C17 C 0.3824(12) 0.3806(7) 0.2488(7) 0.035(4) Uani 1 1 d . . . . . H17 H 0.365973 0.417407 0.248798 0.042 Uiso 1 1 calc R U . . . C18 C 0.3766(14) 0.3502(8) 0.2955(8) 0.045(5) Uani 1 1 d . . . . . H18 H 0.357690 0.365718 0.328544 0.054 Uiso 1 1 calc R U . . . C19 C 0.3989(13) 0.2956(8) 0.2947(8) 0.046(5) Uani 1 1 d . . . . . H19 H 0.392958 0.274046 0.327030 0.055 Uiso 1 1 calc R U . . . C20 C 0.4278(13) 0.2733(8) 0.2502(8) 0.043(4) Uani 1 1 d . . . . . H20 H 0.445071 0.236642 0.252050 0.052 Uiso 1 1 calc R U . . . C21 C 0.4337(13) 0.3021(7) 0.2006(8) 0.043(5) Uani 1 1 d . . . . . H21 H 0.451337 0.285040 0.167906 0.052 Uiso 1 1 calc R U . . . C22 C 0.6697(11) 0.3501(6) 0.0593(6) 0.026(3) Uani 1 1 d . . . . . C23 C 0.7297(6) 0.3023(3) 0.0692(5) 0.029(3) Uani 1 1 d G . . . . C24 C 0.8130(7) 0.3103(4) 0.0922(5) 0.034(4) Uani 1 1 d G . . . . H24 H 0.833466 0.345799 0.100101 0.040 Uiso 1 1 calc R U . . . C25 C 0.8665(6) 0.2663(5) 0.1036(5) 0.048(4) Uani 1 1 d G . . . . H25 H 0.923480 0.271777 0.119286 0.057 Uiso 1 1 calc R U . . . C26 C 0.8366(7) 0.2144(4) 0.0920(6) 0.060(5) Uani 1 1 d G . . . . H26 H 0.873184 0.184357 0.099809 0.072 Uiso 1 1 calc R U . . . C27 C 0.7533(8) 0.2064(3) 0.0691(6) 0.053(5) Uani 1 1 d G . . . . H27 H 0.732875 0.170957 0.061146 0.063 Uiso 1 1 calc R U . . . C28 C 0.6998(6) 0.2504(4) 0.0577(5) 0.037(4) Uani 1 1 d G . . . . H28 H 0.642860 0.244978 0.041960 0.044 Uiso 1 1 calc R U . . . O13 O 0.4874(7) 0.3359(4) -0.0581(5) 0.0284(18) Uani 0.62(4) 1 d D U P A 1 O14 O 0.532(2) 0.3849(9) -0.1299(7) 0.030(3) Uani 0.62(4) 1 d D U P A 1 C29 C 0.494(4) 0.3446(13) -0.1077(8) 0.032(2) Uani 0.62(4) 1 d D U P A 1 C30 C 0.466(2) 0.3009(11) -0.1500(7) 0.036(3) Uani 0.62(4) 1 d D U P A 1 C31 C 0.419(3) 0.2574(11) -0.1323(9) 0.043(3) Uani 0.62(4) 1 d D U P A 1 H31 H 0.413767 0.251561 -0.093326 0.051 Uiso 0.62(4) 1 calc R U P A 1 C32 C 0.380(2) 0.2228(11) -0.1728(11) 0.045(3) Uani 0.62(4) 1 d D U P A 1 H32 H 0.341416 0.196073 -0.161923 0.053 Uiso 0.62(4) 1 calc R U P A 1 C33 C 0.396(2) 0.2269(12) -0.2290(11) 0.044(4) Uani 0.62(4) 1 d D U P A 1 H33 H 0.375639 0.199780 -0.255249 0.053 Uiso 0.62(4) 1 calc R U P A 1 C34 C 0.441(2) 0.2707(13) -0.2467(8) 0.042(4) Uani 0.62(4) 1 d D U P A 1 H34 H 0.448360 0.275416 -0.285546 0.051 Uiso 0.62(4) 1 calc R U P A 1 C35 C 0.476(2) 0.3076(12) -0.2068(7) 0.040(3) Uani 0.62(4) 1 d D U P A 1 H35 H 0.506586 0.337759 -0.218585 0.047 Uiso 0.62(4) 1 calc R U P A 1 O13B O 0.4874(7) 0.3359(4) -0.0581(5) 0.0284(18) Uani 0.38(4) 1 d D U P A 2 O14B O 0.517(3) 0.3811(14) -0.1366(10) 0.031(3) Uani 0.38(4) 1 d D U P A 2 C29B C 0.494(7) 0.339(2) -0.1083(10) 0.032(2) Uani 0.38(4) 1 d D U P A 2 C30B C 0.457(4) 0.2935(15) -0.1447(9) 0.037(3) Uani 0.38(4) 1 d DG U P A 2 C31B C 0.411(4) 0.2536(16) -0.1201(12) 0.041(3) Uani 0.38(4) 1 d DG U P A 2 H31B H 0.404051 0.255085 -0.080902 0.050 Uiso 0.38(4) 1 calc R U P A 2 C32B C 0.375(3) 0.2116(14) -0.1528(18) 0.044(4) Uani 0.38(4) 1 d DG U P A 2 H32B H 0.343241 0.184330 -0.135970 0.053 Uiso 0.38(4) 1 calc R U P A 2 C33B C 0.384(3) 0.2094(16) -0.2101(18) 0.044(4) Uani 0.38(4) 1 d DG U P A 2 H33B H 0.359726 0.180711 -0.232483 0.053 Uiso 0.38(4) 1 calc R U P A 2 C34B C 0.430(3) 0.2493(18) -0.2347(11) 0.043(3) Uani 0.38(4) 1 d DG U P A 2 H34B H 0.437021 0.247847 -0.273929 0.051 Uiso 0.38(4) 1 calc R U P A 2 C35B C 0.466(3) 0.2913(16) -0.2020(9) 0.039(3) Uani 0.38(4) 1 d DG U P A 2 H35B H 0.497832 0.318603 -0.218863 0.047 Uiso 0.38(4) 1 calc R U P A 2 C36 C 0.3180(11) 0.5545(7) 0.1748(7) 0.031(3) Uani 1 1 d . . . . . C37 C 0.2442(12) 0.5751(7) 0.2009(7) 0.037(4) Uani 1 1 d . . . . . C38 C 0.1619(13) 0.5745(9) 0.1716(9) 0.052(5) Uani 1 1 d . . . . . H38 H 0.152681 0.559875 0.134616 0.062 Uiso 1 1 calc R U . . . C39 C 0.0960(15) 0.5953(9) 0.1976(10) 0.061(5) Uani 1 1 d . . . . . H39 H 0.041929 0.597285 0.176449 0.073 Uiso 1 1 calc R U . . . C40 C 0.1021(17) 0.6126(10) 0.2494(11) 0.068(6) Uani 1 1 d . . . . . H40 H 0.053285 0.624050 0.266405 0.082 Uiso 1 1 calc R U . . . C41 C 0.1777(17) 0.6139(9) 0.2773(10) 0.062(5) Uani 1 1 d . . . . . H41 H 0.182032 0.627768 0.314640 0.075 Uiso 1 1 calc R U . . . C42 C 0.2565(15) 0.5953(8) 0.2550(8) 0.050(5) Uani 1 1 d . . . . . H42 H 0.310737 0.597152 0.276010 0.060 Uiso 1 1 calc R U . . . Pu4 Pu 0.45205(3) 0.59771(2) 0.51862(2) 0.01839(13) Uani 1 1 d . . . . . Pu5 Pu 0.66459(3) 0.52846(2) 0.53348(2) 0.01898(13) Uani 1 1 d . . . . . Pu6 Pu 0.52397(4) 0.52722(2) 0.39079(2) 0.01842(13) Uani 1 1 d . . . . . O19 O 0.5357(15) 0.5416(9) 0.5682(9) 0.021(4) Uani 0.5 1 d . U P C 1 O19B O 0.5516(14) 0.5550(9) 0.5905(9) 0.020(4) Uani 0.5 1 d . U P C 2 O20 O 0.5786(14) 0.5857(9) 0.4657(9) 0.022(3) Uani 0.5 1 d . U P C 1 O20B O 0.5563(14) 0.5619(9) 0.4770(9) 0.021(3) Uani 0.5 1 d . U P C 2 O21 O 0.5781(16) 0.4591(9) 0.5515(11) 0.022(4) Uani 0.5 1 d . U P C 1 O21B O 0.6063(16) 0.4474(9) 0.5711(10) 0.021(4) Uani 0.5 1 d . U P C 2 O22 O 0.4022(15) 0.5166(9) 0.5392(10) 0.019(4) Uani 0.5 1 d . U P C 1 O22B O 0.3655(14) 0.5239(9) 0.5524(10) 0.017(4) Uani 0.5 1 d . U P C 2 O23 O 0.5545(7) 0.6654(4) 0.5484(5) 0.028(2) Uani 1 1 d . . . . . O24 O 0.6818(7) 0.6216(4) 0.5581(5) 0.027(2) Uani 1 1 d . . . . . O25 O 0.5897(7) 0.3774(4) 0.3932(4) 0.028(2) Uani 1 1 d . . . . . O26 O 0.5787(8) 0.4533(4) 0.3398(5) 0.037(3) Uani 1 1 d . . . . . O27 O 0.4490(8) 0.6612(4) 0.4471(4) 0.029(2) Uani 1 1 d . . . . . O28 O 0.4763(7) 0.6196(4) 0.3675(4) 0.029(2) Uani 1 1 d . . . . . O29 O 0.7622(7) 0.4564(4) 0.5319(5) 0.033(2) Uani 1 1 d . . . . . O30 O 0.6959(7) 0.3796(4) 0.5021(5) 0.033(3) Uani 1 1 d . . . . . O31 O 0.7138(7) 0.5244(4) 0.6343(4) 0.028(2) Uani 1 1 d . . . . . O32 O 0.8174(7) 0.5540(4) 0.5875(5) 0.031(2) Uani 1 1 d . . . . . O33 O 0.6576(7) 0.5690(4) 0.3717(4) 0.030(2) Uani 1 1 d . . . . . O34 O 0.5711(7) 0.5597(4) 0.2932(4) 0.028(2) Uani 1 1 d . . . . . O35 O 0.7586(7) 0.5565(4) 0.4643(5) 0.028(2) Uani 1 1 d . . . . . O36 O 0.4133(7) 0.5135(4) 0.3153(4) 0.029(2) Uani 1 1 d . . . . . C43 C 0.6364(10) 0.6640(6) 0.5579(6) 0.024(3) Uani 1 1 d . . . . . C44 C 0.6800(10) 0.7176(6) 0.5689(6) 0.025(3) Uani 1 1 d . . . . . C45 C 0.6448(12) 0.7643(6) 0.5527(7) 0.032(3) Uani 1 1 d . . . . . H45 H 0.589080 0.765571 0.533691 0.039 Uiso 1 1 calc R U . . . C46 C 0.6912(14) 0.8116(8) 0.5640(10) 0.051(5) Uani 1 1 d . . . . . H46 H 0.666331 0.845149 0.552397 0.061 Uiso 1 1 calc R U . . . C47 C 0.7687(15) 0.8112(8) 0.5904(10) 0.057(5) Uani 1 1 d . . . . . H47 H 0.799061 0.843943 0.597208 0.068 Uiso 1 1 calc R U . . . C48 C 0.8040(15) 0.7642(8) 0.6075(10) 0.055(5) Uani 1 1 d . . . . . H48 H 0.859455 0.764023 0.627025 0.066 Uiso 1 1 calc R U . . . C49 C 0.7622(12) 0.7169(7) 0.5976(7) 0.037(4) Uani 1 1 d . . . . . H49 H 0.787931 0.683777 0.609802 0.044 Uiso 1 1 calc R U . . . C50 C 0.5929(11) 0.4019(6) 0.3465(7) 0.030(3) Uani 1 1 d . . . . . C51 C 0.6210(13) 0.3719(7) 0.2978(7) 0.039(4) Uani 1 1 d . . . . . C52 C 0.6488(14) 0.3181(7) 0.3057(9) 0.049(5) Uani 1 1 d . . . . . H52 H 0.647384 0.301244 0.341477 0.059 Uiso 1 1 calc R U . . . C53 C 0.6779(14) 0.2902(8) 0.2620(9) 0.051(5) Uani 1 1 d . . . . . H53 H 0.705750 0.256535 0.268859 0.061 Uiso 1 1 calc R U . . . C54 C 0.6670(16) 0.3104(9) 0.2087(9) 0.061(6) Uani 1 1 d . . . . . H54 H 0.678686 0.288389 0.177757 0.073 Uiso 1 1 calc R U . . . C55 C 0.6385(18) 0.3638(10) 0.1992(9) 0.069(7) Uani 1 1 d . . . . . H55 H 0.635908 0.379252 0.162548 0.083 Uiso 1 1 calc R U . . . C56 C 0.6135(15) 0.3941(8) 0.2458(8) 0.052(5) Uani 1 1 d . . . . . H56 H 0.591782 0.429573 0.240314 0.063 Uiso 1 1 calc R U . . . C57 C 0.4452(11) 0.6569(6) 0.3944(7) 0.028(3) Uani 1 1 d . . . . . C58 C 0.3959(11) 0.7030(6) 0.3626(7) 0.032(4) Uani 1 1 d . . . . . C59 C 0.3786(14) 0.6993(8) 0.3057(8) 0.045(5) Uani 1 1 d . . . . . H59 H 0.400977 0.670612 0.285142 0.054 Uiso 1 1 calc R U . . . C60 C 0.3264(18) 0.7393(10) 0.2779(10) 0.075(8) Uani 1 1 d . . . . . H60 H 0.314736 0.737619 0.238036 0.090 Uiso 1 1 calc R U . . . C61 C 0.2930(16) 0.7791(8) 0.3058(9) 0.058(6) Uani 1 1 d . . . . . H61 H 0.257517 0.805033 0.285744 0.070 Uiso 1 1 calc R U . . . C62 C 0.3093(14) 0.7831(8) 0.3624(9) 0.052(5) Uani 1 1 d . . . . . H62 H 0.286498 0.812289 0.381857 0.062 Uiso 1 1 calc R U . . . C63 C 0.3616(12) 0.7428(7) 0.3936(8) 0.038(4) Uani 1 1 d . . . . . H63 H 0.371503 0.743854 0.433573 0.046 Uiso 1 1 calc R U . . . C64 C 0.7569(10) 0.4045(6) 0.5278(7) 0.030(3) Uani 1 1 d . . . . . C65 C 0.8317(10) 0.3724(6) 0.5513(7) 0.028(3) Uani 1 1 d . . . . . C66 C 0.9056(11) 0.3994(8) 0.5765(8) 0.038(4) Uani 1 1 d . . . . . H66 H 0.907591 0.437648 0.577349 0.046 Uiso 1 1 calc R U . . . C67 C 0.9745(12) 0.3696(9) 0.5998(9) 0.049(5) Uani 1 1 d . . . . . H67 H 1.025365 0.387118 0.614585 0.059 Uiso 1 1 calc R U . . . C68 C 0.9679(12) 0.3145(9) 0.6012(10) 0.057(6) Uani 1 1 d . . . . . H68 H 1.012395 0.294245 0.620996 0.068 Uiso 1 1 calc R U . . . C69 C 0.9000(14) 0.2880(9) 0.5753(10) 0.059(6) Uani 1 1 d . . . . . H69 H 0.899729 0.249725 0.573127 0.071 Uiso 1 1 calc R U . . . C70 C 0.8305(11) 0.3178(7) 0.5518(8) 0.035(4) Uani 1 1 d . . . . . H70 H 0.781272 0.299429 0.535714 0.042 Uiso 1 1 calc R U . . . C71 C 0.7859(11) 0.5472(6) 0.6325(7) 0.027(3) Uani 1 1 d . . . . . C72 C 0.8304(12) 0.5681(6) 0.6865(7) 0.035(4) Uani 1 1 d . . . . . C73 C 0.8093(15) 0.5497(8) 0.7384(8) 0.051(5) Uani 1 1 d . . . . . H73 H 0.767835 0.522078 0.739167 0.061 Uiso 1 1 calc R U . . . C74 C 0.8464(17) 0.5701(10) 0.7892(9) 0.069(7) Uani 1 1 d . . . . . H74 H 0.831351 0.557495 0.824531 0.082 Uiso 1 1 calc R U . . . C75 C 0.9077(19) 0.6105(11) 0.7850(10) 0.081(8) Uani 1 1 d . . . . . H75 H 0.934204 0.625254 0.819156 0.097 Uiso 1 1 calc R U . . . C76 C 0.9310(16) 0.6294(9) 0.7375(10) 0.063(6) Uani 1 1 d . . . . . H76 H 0.972930 0.656829 0.737474 0.076 Uiso 1 1 calc R U . . . C77 C 0.8924(14) 0.6080(8) 0.6861(9) 0.051(5) Uani 1 1 d . . . . . H77 H 0.908851 0.620934 0.651210 0.062 Uiso 1 1 calc R U . . . C78 C 0.6426(10) 0.5757(6) 0.3175(6) 0.023(3) Uani 1 1 d . . . . . C79 C 0.7077(11) 0.6022(6) 0.2867(7) 0.029(3) Uani 1 1 d . . . . . C80 C 0.7857(12) 0.6104(8) 0.3112(9) 0.047(5) Uani 1 1 d . . . . . H80 H 0.800079 0.601552 0.349737 0.057 Uiso 1 1 calc R U . . . C81 C 0.8467(16) 0.6326(12) 0.2786(10) 0.075(8) Uani 1 1 d . . . . . H81 H 0.902254 0.638934 0.296399 0.090 Uiso 1 1 calc R U . . . C82 C 0.8306(13) 0.6456(8) 0.2226(9) 0.049(5) Uani 1 1 d . . . . . H82 H 0.872602 0.661993 0.202343 0.059 Uiso 1 1 calc R U . . . C83 C 0.7532(13) 0.6341(7) 0.1980(8) 0.042(4) Uani 1 1 d . . . . . H83 H 0.742063 0.640384 0.158577 0.050 Uiso 1 1 calc R U . . . C84 C 0.6892(12) 0.6138(6) 0.2261(7) 0.032(3) Uani 1 1 d . . . . . H84 H 0.634346 0.607305 0.207206 0.038 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 Pu1 0.0237(3) 0.0193(3) 0.0198(3) 0.0016(2) 0.0003(2) -0.0004(2) Pu2 0.0266(3) 0.0148(3) 0.0174(3) 0.0006(2) 0.0013(2) -0.0006(2) Pu3 0.0271(3) 0.0174(3) 0.0158(3) 0.0003(2) 0.0024(2) 0.0019(2) O1 0.023(8) 0.014(8) 0.031(7) -0.002(6) 0.006(7) 0.001(7) O1B 0.025(9) 0.017(8) 0.030(7) -0.002(6) 0.006(6) 0.001(7) O2 0.029(8) 0.013(8) 0.024(8) 0.002(7) -0.001(6) 0.003(7) O2B 0.032(7) 0.017(7) 0.021(7) -0.005(6) 0.009(6) 0.004(6) O3 0.018(6) 0.017(7) 0.013(7) 0.005(6) 0.005(6) 0.006(5) O3B 0.022(7) 0.020(8) 0.019(8) -0.001(7) 0.013(7) 0.004(6) O4 0.026(9) 0.010(9) 0.013(8) 0.004(7) -0.003(7) 0.011(6) O4B 0.039(8) 0.011(9) 0.014(7) 0.001(7) 0.003(7) 0.003(7) O5 0.035(6) 0.033(5) 0.052(7) 0.013(5) -0.010(5) -0.007(5) O6 0.037(5) 0.026(5) 0.026(6) 0.006(4) -0.006(4) -0.005(4) O9 0.037(6) 0.014(5) 0.027(4) 0.001(4) 0.002(4) -0.002(4) O10 0.052(7) 0.019(4) 0.031(6) -0.001(4) 0.029(5) -0.003(4) O11 0.036(5) 0.017(5) 0.024(5) 0.001(4) -0.001(4) 0.003(4) O12 0.029(6) 0.016(4) 0.038(6) 0.001(4) -0.005(5) 0.010(4) O15 0.026(6) 0.048(7) 0.022(5) -0.001(5) 0.004(4) 0.013(5) O16 0.040(5) 0.029(6) 0.020(5) 0.004(5) 0.006(4) 0.008(5) O17 0.027(6) 0.067(8) 0.029(6) 0.009(6) 0.005(5) 0.007(6) O18 0.035(6) 0.024(6) 0.022(5) -0.002(4) -0.001(5) 0.002(5) C1 0.038(7) 0.036(6) 0.031(9) 0.006(6) -0.007(6) -0.006(5) C2 0.029(6) 0.032(6) 0.028(8) 0.006(6) 0.006(6) -0.012(5) C3 0.043(8) 0.033(6) 0.026(9) 0.002(6) 0.000(7) -0.007(5) C4 0.048(8) 0.034(8) 0.036(10) 0.010(7) 0.004(7) -0.016(6) C5 0.037(8) 0.043(7) 0.039(10) 0.007(7) 0.007(7) -0.020(6) C6 0.032(8) 0.045(7) 0.051(11) 0.018(8) -0.003(8) -0.018(6) C7 0.027(7) 0.034(8) 0.052(11) 0.015(8) 0.004(7) -0.012(6) O7 0.039(6) 0.035(9) 0.026(6) 0.005(6) -0.006(5) -0.003(6) O8 0.035(7) 0.036(9) 0.029(6) 0.007(6) -0.006(6) -0.004(6) C8 0.038(6) 0.035(7) 0.030(6) 0.006(5) -0.003(5) -0.004(5) C9 0.039(7) 0.040(8) 0.030(6) 0.006(6) -0.001(6) -0.004(6) C10 0.040(8) 0.043(9) 0.030(6) 0.007(7) -0.001(6) -0.007(7) C11 0.042(8) 0.046(9) 0.031(6) 0.006(7) -0.001(6) -0.008(7) C12 0.041(8) 0.047(9) 0.030(7) 0.006(7) -0.001(7) -0.009(7) C13 0.040(8) 0.048(9) 0.032(7) 0.007(7) -0.001(6) -0.007(7) C14 0.039(7) 0.045(8) 0.033(7) 0.006(7) -0.002(6) -0.004(7) O7B 0.039(6) 0.034(9) 0.026(7) 0.005(6) -0.005(6) -0.003(6) O8B 0.035(7) 0.035(9) 0.028(7) 0.007(7) -0.006(6) -0.004(7) C8B 0.038(6) 0.035(7) 0.030(6) 0.006(5) -0.003(5) -0.004(5) C9B 0.039(7) 0.040(8) 0.031(6) 0.006(6) -0.001(6) -0.005(6) C10B 0.041(8) 0.043(9) 0.030(6) 0.006(7) -0.001(6) -0.007(7) C11B 0.042(8) 0.046(9) 0.031(7) 0.006(7) 0.000(7) -0.008(7) C12B 0.042(8) 0.048(9) 0.031(7) 0.006(7) -0.002(7) -0.008(7) C13B 0.041(8) 0.047(9) 0.032(7) 0.008(7) -0.002(6) -0.008(7) C14B 0.039(7) 0.044(9) 0.031(7) 0.008(7) 0.000(6) -0.006(7) C15 0.035(9) 0.020(5) 0.036(6) 0.001(4) 0.011(6) 0.003(6) C16 0.046(10) 0.021(6) 0.032(6) -0.003(5) 0.009(7) -0.010(6) C17 0.043(10) 0.040(8) 0.022(6) -0.002(5) -0.001(6) -0.001(7) C18 0.064(13) 0.046(8) 0.030(8) 0.002(6) 0.017(8) 0.000(8) C19 0.062(13) 0.044(8) 0.034(8) 0.012(7) 0.015(9) 0.005(8) C20 0.056(12) 0.040(9) 0.035(8) 0.010(6) 0.012(8) 0.006(8) C21 0.066(13) 0.028(7) 0.039(8) 0.007(6) 0.015(9) 0.008(8) C22 0.034(5) 0.023(5) 0.021(8) -0.001(6) 0.001(6) 0.005(4) C23 0.039(6) 0.023(5) 0.026(8) 0.003(6) 0.005(6) 0.009(5) C24 0.035(7) 0.036(7) 0.031(9) 0.010(7) 0.004(6) 0.007(6) C25 0.048(9) 0.058(8) 0.039(10) 0.023(8) 0.016(8) 0.024(7) C26 0.067(10) 0.047(8) 0.066(14) 0.028(9) 0.008(10) 0.034(8) C27 0.072(10) 0.030(8) 0.058(13) 0.012(8) 0.014(9) 0.023(7) C28 0.039(8) 0.023(6) 0.048(11) 0.005(7) -0.001(8) 0.005(5) O13 0.041(4) 0.017(4) 0.026(3) -0.003(3) -0.002(3) 0.010(3) O14 0.041(7) 0.023(5) 0.024(6) -0.009(5) -0.002(5) 0.001(5) C29 0.042(5) 0.022(5) 0.030(4) -0.003(4) 0.000(4) 0.005(4) C30 0.046(6) 0.025(5) 0.037(5) -0.007(4) 0.000(5) 0.002(5) C31 0.054(7) 0.031(6) 0.042(6) -0.006(5) 0.001(6) -0.004(5) C32 0.056(7) 0.033(7) 0.044(6) -0.004(6) -0.001(6) -0.006(6) C33 0.056(7) 0.032(7) 0.044(6) -0.005(6) -0.001(7) -0.008(6) C34 0.055(7) 0.031(7) 0.041(6) -0.006(6) 0.001(6) -0.006(7) C35 0.052(7) 0.027(7) 0.039(5) -0.007(5) 0.002(6) -0.002(6) O13B 0.041(4) 0.017(4) 0.026(3) -0.003(3) -0.002(3) 0.010(3) O14B 0.042(8) 0.022(6) 0.028(6) -0.006(5) 0.001(6) 0.002(6) C29B 0.042(6) 0.022(5) 0.029(4) -0.004(4) 0.000(4) 0.005(5) C30B 0.047(6) 0.025(6) 0.037(5) -0.007(5) 0.000(5) 0.001(5) C31B 0.052(7) 0.030(6) 0.041(6) -0.006(5) 0.001(6) -0.004(5) C32B 0.056(7) 0.031(7) 0.043(7) -0.004(6) 0.001(7) -0.007(6) C33B 0.057(8) 0.032(7) 0.043(7) -0.006(6) 0.000(7) -0.008(7) C34B 0.056(7) 0.030(7) 0.042(6) -0.006(6) 0.000(6) -0.006(6) C35B 0.051(7) 0.027(7) 0.039(6) -0.007(5) 0.001(6) -0.002(6) C36 0.041(6) 0.025(8) 0.026(6) 0.001(6) 0.002(5) 0.001(6) C37 0.047(7) 0.036(9) 0.030(7) 0.011(6) 0.012(6) 0.014(7) C38 0.048(8) 0.071(14) 0.038(9) 0.017(9) 0.011(6) 0.018(8) C39 0.058(10) 0.066(14) 0.064(10) 0.023(10) 0.026(8) 0.019(10) C40 0.073(11) 0.067(14) 0.070(11) 0.010(10) 0.034(9) 0.036(11) C41 0.085(11) 0.046(12) 0.060(11) -0.007(10) 0.030(8) 0.028(10) C42 0.072(10) 0.045(11) 0.033(7) 0.008(7) 0.010(7) 0.031(9) Pu4 0.0223(3) 0.0156(3) 0.0171(3) 0.0006(2) 0.0014(2) 0.0003(2) Pu5 0.0205(3) 0.0182(3) 0.0180(3) -0.0001(2) 0.0006(2) -0.0010(2) Pu6 0.0232(3) 0.0170(3) 0.0150(3) 0.0009(2) 0.0019(2) -0.0008(2) O19 0.029(7) 0.020(7) 0.014(9) -0.001(7) 0.006(7) -0.003(6) O19B 0.025(6) 0.020(6) 0.014(7) -0.005(6) -0.002(6) -0.004(5) O20 0.020(8) 0.027(10) 0.019(7) 0.002(6) 0.007(5) -0.002(7) O20B 0.021(8) 0.026(9) 0.015(6) -0.003(6) 0.001(5) 0.006(7) O21 0.027(11) 0.017(7) 0.024(12) 0.001(7) 0.009(8) -0.012(7) O21B 0.027(11) 0.018(8) 0.020(12) 0.003(7) 0.008(8) -0.007(7) O22 0.026(10) 0.013(8) 0.020(10) -0.004(7) 0.000(8) 0.002(8) O22B 0.019(10) 0.008(8) 0.024(11) -0.004(7) 0.000(8) 0.004(8) O23 0.034(5) 0.021(5) 0.027(6) -0.006(4) 0.000(4) -0.006(4) O24 0.028(5) 0.019(4) 0.033(6) -0.002(4) 0.003(4) -0.005(4) O25 0.033(6) 0.025(6) 0.026(5) 0.001(4) 0.007(5) 0.005(5) O26 0.060(8) 0.022(5) 0.031(6) 0.003(4) 0.020(6) 0.016(5) O27 0.050(7) 0.016(5) 0.022(4) 0.004(4) 0.003(4) 0.004(5) O28 0.047(7) 0.015(5) 0.025(5) 0.004(4) 0.007(5) 0.006(4) O29 0.026(5) 0.026(4) 0.046(7) 0.001(4) -0.003(5) 0.005(4) O30 0.025(5) 0.022(5) 0.049(7) -0.005(5) -0.005(5) 0.009(4) O31 0.037(5) 0.028(6) 0.018(5) 0.003(4) -0.001(4) -0.007(4) O32 0.034(6) 0.028(6) 0.032(5) -0.001(5) 0.004(5) -0.007(5) O33 0.036(6) 0.034(6) 0.021(4) 0.005(4) 0.007(4) -0.009(5) O34 0.036(5) 0.027(6) 0.022(5) -0.004(5) 0.005(4) -0.007(4) O35 0.025(5) 0.030(6) 0.029(5) 0.001(4) 0.008(5) -0.008(5) O36 0.034(6) 0.030(6) 0.022(5) 0.002(4) -0.002(5) -0.002(5) C43 0.031(5) 0.027(5) 0.015(7) -0.005(5) 0.001(5) -0.003(4) C44 0.037(7) 0.022(5) 0.017(7) -0.007(5) 0.009(6) -0.010(5) C45 0.046(8) 0.025(6) 0.029(9) -0.002(6) 0.020(7) -0.001(5) C46 0.064(10) 0.024(7) 0.068(13) -0.004(8) 0.023(9) -0.011(7) C47 0.079(11) 0.026(7) 0.065(13) -0.015(8) 0.004(10) -0.026(8) C48 0.059(11) 0.040(8) 0.065(14) -0.008(8) 0.006(10) -0.022(7) C49 0.041(8) 0.034(7) 0.035(9) -0.005(7) 0.001(7) -0.012(6) C50 0.043(10) 0.019(5) 0.027(6) -0.003(5) 0.002(6) 0.004(6) C51 0.066(12) 0.027(7) 0.023(6) 0.001(5) 0.007(7) 0.018(8) C52 0.077(14) 0.028(7) 0.044(9) 0.002(6) 0.019(10) 0.011(8) C53 0.072(14) 0.031(9) 0.053(9) -0.007(7) 0.027(10) 0.004(9) C54 0.080(16) 0.064(10) 0.043(8) -0.011(8) 0.028(10) 0.002(11) C55 0.12(2) 0.068(11) 0.023(8) -0.010(8) 0.008(11) 0.013(12) C56 0.088(16) 0.045(10) 0.025(7) 0.006(6) 0.012(8) 0.009(10) C57 0.037(9) 0.024(7) 0.023(5) 0.003(5) 0.001(6) 0.006(6) C58 0.043(10) 0.023(7) 0.027(6) 0.011(5) -0.001(6) 0.007(6) C59 0.065(13) 0.038(10) 0.030(6) 0.002(6) -0.007(8) 0.011(8) C60 0.11(2) 0.069(13) 0.038(9) 0.014(8) -0.010(11) 0.049(13) C61 0.088(16) 0.032(9) 0.054(8) 0.019(8) 0.002(9) 0.016(9) C62 0.055(12) 0.044(10) 0.056(9) 0.005(8) 0.002(9) 0.018(9) C63 0.046(10) 0.030(8) 0.040(8) 0.009(6) 0.016(8) 0.007(7) C64 0.027(6) 0.026(5) 0.037(8) 0.001(6) 0.006(6) 0.002(5) C65 0.023(6) 0.029(6) 0.032(8) -0.002(6) 0.001(6) 0.002(5) C66 0.030(7) 0.036(8) 0.048(10) -0.001(8) -0.003(7) -0.004(6) C67 0.025(8) 0.062(9) 0.058(13) 0.008(9) -0.010(8) -0.002(7) C68 0.031(9) 0.062(9) 0.073(14) 0.027(10) -0.012(9) 0.009(7) C69 0.056(10) 0.040(9) 0.077(15) -0.001(9) -0.020(10) 0.017(7) C70 0.033(8) 0.027(6) 0.043(10) -0.001(6) -0.010(7) 0.005(5) C71 0.032(6) 0.021(7) 0.028(5) 0.002(5) 0.000(5) 0.006(5) C72 0.045(9) 0.023(8) 0.033(6) -0.001(6) -0.006(6) 0.000(6) C73 0.074(13) 0.043(11) 0.032(7) 0.009(7) -0.007(7) -0.007(9) C74 0.091(16) 0.086(15) 0.027(8) 0.004(9) -0.006(9) -0.021(12) C75 0.104(18) 0.091(16) 0.046(9) -0.021(10) -0.006(11) -0.035(14) C76 0.072(15) 0.058(13) 0.057(10) -0.015(9) -0.002(9) -0.028(11) C77 0.069(12) 0.034(9) 0.050(9) -0.005(8) -0.002(8) -0.016(8) C78 0.032(6) 0.014(7) 0.023(5) -0.006(5) 0.005(4) 0.003(5) C79 0.036(6) 0.023(8) 0.029(6) 0.004(6) 0.007(5) 0.000(6) C80 0.039(7) 0.058(12) 0.044(9) 0.008(9) -0.001(6) -0.009(8) C81 0.053(10) 0.12(2) 0.049(9) 0.024(12) 0.004(8) -0.024(13) C82 0.047(9) 0.053(12) 0.047(9) 0.008(9) 0.008(7) 0.001(8) C83 0.055(9) 0.041(10) 0.031(8) 0.004(7) 0.009(6) -0.010(8) C84 0.045(8) 0.020(8) 0.031(7) 0.003(6) 0.002(6) -0.002(7) 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' Pu Pu -9.4100 4.3056 '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 O3 Pu1 O1 88.8(8) 3_665 . ? O3 Pu1 O4B 61.5(8) 3_665 3_665 ? O1 Pu1 O4B 55.4(8) . 3_665 ? O4B Pu1 O2B 87.3(9) 3_665 . ? O3 Pu1 O2 67.3(8) 3_665 . ? O1 Pu1 O2 71.1(8) . . ? O3 Pu1 O5 135.3(7) 3_665 . ? O1 Pu1 O5 82.5(7) . . ? O4B Pu1 O5 136.5(6) 3_665 . ? O2B Pu1 O5 79.4(7) . . ? O2 Pu1 O5 68.3(6) . . ? O3 Pu1 O12 82.0(6) 3_665 3_665 ? O1 Pu1 O12 133.1(6) . 3_665 ? O2 Pu1 O12 141.4(6) . 3_665 ? O5 Pu1 O12 133.7(4) . 3_665 ? O3 Pu1 O7 81.8(12) 3_665 . ? O1 Pu1 O7 143.7(14) . . ? O2 Pu1 O7 73.0(14) . . ? O5 Pu1 O7 80.0(13) . . ? O12 Pu1 O7 80.3(14) 3_665 . ? O4B Pu1 O1B 66.7(7) 3_665 . ? O2B Pu1 O1B 69.4(8) . . ? O5 Pu1 O1B 69.9(6) . . ? O12 Pu1 O1B 135.6(6) 3_665 . ? O3 Pu1 O4 73.4(8) 3_665 3_665 ? O1 Pu1 O4 66.8(7) . 3_665 ? O2 Pu1 O4 121.8(8) . 3_665 ? O5 Pu1 O4 138.6(6) . 3_665 ? O12 Pu1 O4 66.5(5) 3_665 3_665 ? O7 Pu1 O4 140.6(14) . 3_665 ? O3 Pu1 O3B 13.7(7) 3_665 3_665 ? O1 Pu1 O3B 102.5(8) . 3_665 ? O2 Pu1 O3B 71.7(8) . 3_665 ? O5 Pu1 O3B 135.5(6) . 3_665 ? O12 Pu1 O3B 73.4(6) 3_665 3_665 ? O7 Pu1 O3B 70.1(12) . 3_665 ? O4 Pu1 O3B 80.2(7) 3_665 3_665 ? O3 Pu1 O17 146.3(7) 3_665 . ? O1 Pu1 O17 85.4(7) . . ? O4B Pu1 O17 88.4(7) 3_665 . ? O2B Pu1 O17 140.0(7) . . ? O2 Pu1 O17 139.8(6) . . ? O5 Pu1 O17 76.7(5) . . ? O12 Pu1 O17 78.1(4) 3_665 . ? O7 Pu1 O17 120.5(11) . . ? O1B Pu1 O17 72.4(6) . . ? O4 Pu1 O17 73.8(6) 3_665 . ? O3B Pu1 O17 147.2(6) 3_665 . ? O2B Pu2 O4B 59.2(9) . . ? O1 Pu2 O3 63.0(8) . . ? O2B Pu2 O6 84.5(7) . . ? O4B Pu2 O6 141.2(6) . . ? O1 Pu2 O6 83.4(7) . . ? O3 Pu2 O6 141.2(6) . . ? O2B Pu2 O13B 81.7(6) . . ? O4B Pu2 O13B 85.7(6) . . ? O6 Pu2 O13B 74.9(4) . . ? O1 Pu2 O13 138.7(6) . . ? O3 Pu2 O13 143.5(6) . . ? O6 Pu2 O13 74.9(4) . . ? O2B Pu2 O9 144.9(7) . . ? O4B Pu2 O9 141.9(6) . . ? O1 Pu2 O9 87.3(7) . . ? O3 Pu2 O9 83.1(6) . . ? O6 Pu2 O9 76.2(4) . . ? O13B Pu2 O9 119.8(4) . . ? O13 Pu2 O9 119.8(4) . . ? O2B Pu2 O11 137.0(7) . . ? O4B Pu2 O11 83.5(7) . . ? O1 Pu2 O11 146.0(6) . . ? O3 Pu2 O11 84.8(6) . . ? O6 Pu2 O11 121.4(4) . . ? O13B Pu2 O11 74.3(4) . . ? O13 Pu2 O11 74.3(4) . . ? O9 Pu2 O11 77.9(4) . . ? O2B Pu2 O1B 71.5(8) . . ? O4B Pu2 O1B 107.0(8) . . ? O6 Pu2 O1B 70.0(6) . . ? O13B Pu2 O1B 137.3(6) . . ? O9 Pu2 O1B 74.4(6) . . ? O11 Pu2 O1B 146.1(6) . . ? O2B Pu2 O3B 108.5(8) . . ? O4B Pu2 O3B 72.6(8) . . ? O6 Pu2 O3B 138.1(6) . . ? O13B Pu2 O3B 144.9(6) . . ? O9 Pu2 O3B 70.8(6) . . ? O11 Pu2 O3B 76.1(6) . . ? O1B Pu2 O3B 76.6(8) . . ? O1 Pu2 O2 68.2(8) . . ? O3 Pu2 O2 108.5(7) . . ? O6 Pu2 O2 72.7(6) . . ? O13 Pu2 O2 71.9(6) . . ? O9 Pu2 O2 142.0(6) . . ? O11 Pu2 O2 137.7(6) . . ? O1 Pu3 O2B 87.2(9) . 3_665 ? O1 Pu3 O3 62.3(8) . . ? O4B Pu3 O18 144.8(7) 3_665 . ? O1 Pu3 O18 141.6(6) . . ? O2B Pu3 O18 88.6(7) 3_665 . ? O3 Pu3 O18 83.3(6) . . ? O4B Pu3 O3B 103.7(8) 3_665 . ? O2B Pu3 O3B 68.5(8) 3_665 . ? O18 Pu3 O3B 71.7(6) . . ? O4B Pu3 O10 135.9(6) 3_665 . ? O1 Pu3 O10 81.4(7) . . ? O2B Pu3 O10 138.4(7) 3_665 . ? O3 Pu3 O10 81.0(6) . . ? O18 Pu3 O10 76.7(4) . . ? O3B Pu3 O10 69.9(6) . . ? O1 Pu3 O14 135.8(8) . 3_665 ? O3 Pu3 O14 134.0(9) . 3_665 ? O18 Pu3 O14 80.2(7) . 3_665 ? O10 Pu3 O14 134.7(5) . 3_665 ? O1 Pu3 O4 66.9(7) . 3_665 ? O3 Pu3 O4 107.6(7) . 3_665 ? O18 Pu3 O4 145.7(5) . 3_665 ? O10 Pu3 O4 136.3(6) . 3_665 ? O14 Pu3 O4 68.9(7) 3_665 3_665 ? O4B Pu3 O1B 67.6(8) 3_665 . ? O2B Pu3 O1B 103.8(8) 3_665 . ? O18 Pu3 O1B 139.4(6) . . ? O3B Pu3 O1B 77.2(8) . . ? O10 Pu3 O1B 68.4(6) . . ? O4B Pu3 O15 84.6(7) 3_665 . ? O1 Pu3 O15 87.7(6) . . ? O2B Pu3 O15 138.3(7) 3_665 . ? O3 Pu3 O15 147.0(7) . . ? O18 Pu3 O15 119.1(4) . . ? O3B Pu3 O15 146.3(6) . . ? O10 Pu3 O15 81.3(4) . . ? O14 Pu3 O15 76.8(8) 3_665 . ? O4 Pu3 O15 68.6(6) 3_665 . ? O1B Pu3 O15 76.1(6) . . ? O1 Pu3 O2 102.0(8) . 3_665 ? O3 Pu3 O2 64.6(8) . 3_665 ? O18 Pu3 O2 75.3(6) . 3_665 ? O10 Pu3 O2 137.5(6) . 3_665 ? O14 Pu3 O2 69.7(8) 3_665 3_665 ? O4 Pu3 O2 80.3(7) 3_665 3_665 ? O15 Pu3 O2 140.6(6) . 3_665 ? Pu1 O1 Pu3 121.1(10) . . ? Pu1 O1 Pu2 117.5(10) . . ? Pu3 O1 Pu2 115.6(10) . . ? Pu2 O1B Pu1 103.6(9) . . ? Pu2 O1B Pu3 102.3(9) . . ? Pu1 O1B Pu3 105.3(9) . . ? Pu1 O2 Pu3 107.8(9) . 3_665 ? Pu1 O2 Pu2 102.4(9) . . ? Pu3 O2 Pu2 100.0(8) 3_665 . ? Pu2 O2B Pu3 117.7(11) . 3_665 ? Pu2 O2B Pu1 115.2(10) . . ? Pu3 O2B Pu1 117.9(10) 3_665 . ? Pu1 O3 Pu2 116.1(10) 3_665 . ? Pu1 O3 Pu3 120.2(10) 3_665 . ? Pu2 O3 Pu3 112.8(10) . . ? Pu3 O3B Pu1 106.8(9) . 3_665 ? Pu3 O3B Pu2 102.2(9) . . ? Pu1 O3B Pu2 100.4(8) 3_665 . ? Pu3 O4 Pu1 104.7(7) 3_665 3_665 ? Pu3 O4 Pu2 100.2(7) 3_665 . ? Pu1 O4 Pu2 98.9(8) 3_665 . ? Pu3 O4B Pu2 119.4(11) 3_665 . ? Pu3 O4B Pu1 119.4(9) 3_665 3_665 ? Pu2 O4B Pu1 114.7(9) . 3_665 ? C1 O5 Pu1 139.2(11) . . ? C1 O6 Pu2 135.9(10) . . ? C15 O9 Pu2 132.8(10) . . ? C15 O10 Pu3 138.2(10) . . ? C22 O11 Pu2 132.6(10) . . ? C22 O12 Pu1 137.2(10) . 3_665 ? C36 O15 Pu3 100.3(10) . . ? C36 O16 Pu3 90.1(9) . . ? O6 C1 O5 122.2(15) . . ? O6 C1 C2 120.6(15) . . ? O5 C1 C2 117.1(15) . . ? C3 C2 C7 120.4(16) . . ? C3 C2 C1 117.6(16) . . ? C7 C2 C1 122.0(15) . . ? C2 C3 C4 120.4(17) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 117.1(17) . . ? C5 C4 H4 121.5 . . ? C3 C4 H4 121.5 . . ? C6 C5 C4 122.1(17) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 121.3(18) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C6 C7 C2 118.7(17) . . ? C6 C7 H7 120.7 . . ? C2 C7 H7 120.7 . . ? C8 O7 Pu1 98(2) . . ? C8 O8 Pu1 88.5(19) . . ? O7 C8 O8 120.5(18) . . ? O7 C8 C9 118(2) . . ? O8 C8 C9 120.4(18) . . ? O7 C8 Pu1 56.0(18) . . ? O8 C8 Pu1 64.9(18) . . ? C9 C8 Pu1 174(3) . . ? C10 C9 C14 120.7(19) . . ? C10 C9 C8 120.4(19) . . ? C14 C9 C8 119(2) . . ? C11 C10 C9 118(2) . . ? C11 C10 H10 121.1 . . ? C9 C10 H10 121.1 . . ? C12 C11 C10 125(3) . . ? C12 C11 H11 117.6 . . ? C10 C11 H11 117.6 . . ? C11 C12 C13 118(2) . . ? C11 C12 H12 120.8 . . ? C13 C12 H12 120.8 . . ? C12 C13 C14 122(2) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C9 C14 C13 116(2) . . ? C9 C14 H14 121.9 . . ? C13 C14 H14 121.9 . . ? C8B O7B Pu1 99(2) . . ? C8B O8B Pu1 90(2) . . ? O7B C8B O8B 119(2) . . ? O7B C8B C9B 118(2) . . ? O8B C8B C9B 120(2) . . ? O7B C8B Pu1 56(2) . . ? O8B C8B Pu1 64(2) . . ? C9B C8B Pu1 172(4) . . ? C10B C9B C14B 121(2) . . ? C10B C9B C8B 120.1(19) . . ? C14B C9B C8B 119(2) . . ? C11B C10B C9B 118(2) . . ? C11B C10B H10B 121.1 . . ? C9B C10B H10B 121.1 . . ? C12B C11B C10B 125(3) . . ? C12B C11B H11B 117.6 . . ? C10B C11B H11B 117.6 . . ? C11B C12B C13B 119(2) . . ? C11B C12B H12B 120.7 . . ? C13B C12B H12B 120.7 . . ? C12B C13B C14B 121(2) . . ? C12B C13B H13B 119.3 . . ? C14B C13B H13B 119.3 . . ? C9B C14B C13B 116(2) . . ? C9B C14B H14B 122.0 . . ? C13B C14B H14B 122.0 . . ? O9 C15 O10 124.8(15) . . ? O9 C15 C16 119.3(14) . . ? O10 C15 C16 115.8(14) . . ? C17 C16 C21 118.9(16) . . ? C17 C16 C15 122.4(15) . . ? C21 C16 C15 118.8(15) . . ? C18 C17 C16 120.6(17) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 119.3(18) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C20 C19 C18 121.7(18) . . ? C20 C19 H19 119.1 . . ? C18 C19 H19 119.1 . . ? C19 C20 C21 121.8(18) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C16 117.6(17) . . ? C20 C21 H21 121.2 . . ? C16 C21 H21 121.2 . . ? O11 C22 O12 126.7(14) . . ? O11 C22 C23 118.4(13) . . ? O12 C22 C23 114.9(13) . . ? C24 C23 C28 120.0 . . ? C24 C23 C22 120.2(9) . . ? C28 C23 C22 119.7(9) . . ? C25 C24 C23 120.0 . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C27 C28 C23 120.0 . . ? C27 C28 H28 120.0 . . ? C23 C28 H28 120.0 . . ? C29 O13 Pu2 129.3(18) . . ? C29 O14 Pu3 132(2) . 3_665 ? O13 C29 O14 128.0(18) . . ? O13 C29 C30 118.2(16) . . ? O14 C29 C30 113.2(16) . . ? C35 C30 C31 120.1(10) . . ? C35 C30 C29 120.6(13) . . ? C31 C30 C29 118.7(13) . . ? C32 C31 C30 118.7(11) . . ? C32 C31 H31 120.6 . . ? C30 C31 H31 120.6 . . ? C31 C32 C33 120.9(12) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C32 C33 C34 119.8(12) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C33 C34 C35 119.1(12) . . ? C33 C34 H34 120.4 . . ? C35 C34 H34 120.4 . . ? C30 C35 C34 120.8(11) . . ? C30 C35 H35 119.6 . . ? C34 C35 H35 119.6 . . ? C29B O13B Pu2 135(3) . . ? O13B C29B O14B 128(2) . . ? O13B C29B C30B 116.4(17) . . ? O14B C29B C30B 114.4(19) . . ? C31B C30B C35B 120.0 . . ? C31B C30B C29B 118.9(13) . . ? C35B C30B C29B 121.1(13) . . ? C30B C31B C32B 120.0 . . ? C30B C31B H31B 120.0 . . ? C32B C31B H31B 120.0 . . ? C31B C32B C33B 120.0 . . ? C31B C32B H32B 120.0 . . ? C33B C32B H32B 120.0 . . ? C34B C33B C32B 120.0 . . ? C34B C33B H33B 120.0 . . ? C32B C33B H33B 120.0 . . ? C33B C34B C35B 120.0 . . ? C33B C34B H34B 120.0 . . ? C35B C34B H34B 120.0 . . ? C34B C35B C30B 120.0 . . ? C34B C35B H35B 120.0 . . ? C30B C35B H35B 120.0 . . ? O16 C36 O15 118.9(15) . . ? O16 C36 C37 122.4(15) . . ? O15 C36 C37 118.7(15) . . ? O16 C36 Pu3 65.1(9) . . ? O15 C36 Pu3 53.8(8) . . ? C37 C36 Pu3 171.5(12) . . ? C42 C37 C38 120.2(18) . . ? C42 C37 C36 118.5(18) . . ? C38 C37 C36 121.3(17) . . ? C39 C38 C37 119(2) . . ? C39 C38 H38 120.7 . . ? C37 C38 H38 120.7 . . ? C40 C39 C38 125(2) . . ? C40 C39 H39 117.7 . . ? C38 C39 H39 117.7 . . ? C39 C40 C41 118(2) . . ? C39 C40 H40 121.0 . . ? C41 C40 H40 121.0 . . ? C40 C41 C42 125(2) . . ? C40 C41 H41 117.6 . . ? C42 C41 H41 117.6 . . ? C37 C42 C41 114(2) . . ? C37 C42 H42 123.1 . . ? C41 C42 H42 123.1 . . ? O19 Pu4 O21 94.4(9) . 3_666 ? O19 Pu4 O22 61.0(9) . . ? O21 Pu4 O22 62.3(8) 3_666 . ? O19 Pu4 O27 143.0(6) . . ? O20B Pu4 O27 84.6(7) . . ? O21 Pu4 O27 83.7(7) 3_666 . ? O22 Pu4 O27 142.3(7) . . ? O19 Pu4 O25 83.8(6) . 3_666 ? O21 Pu4 O25 142.1(7) 3_666 3_666 ? O22 Pu4 O25 84.5(7) . 3_666 ? O27 Pu4 O25 119.5(4) . 3_666 ? O19 Pu4 O23 86.0(7) . . ? O20B Pu4 O23 84.4(7) . . ? O21 Pu4 O23 139.9(7) 3_666 . ? O22 Pu4 O23 144.2(7) . . ? O27 Pu4 O23 72.9(4) . . ? O25 Pu4 O23 78.0(4) 3_666 . ? O19 Pu4 O30 141.6(6) . 3_666 ? O20B Pu4 O30 139.4(6) . 3_666 ? O21 Pu4 O30 82.0(7) 3_666 3_666 ? O22 Pu4 O30 84.2(7) . 3_666 ? O27 Pu4 O30 74.9(4) . 3_666 ? O25 Pu4 O30 76.7(4) 3_666 3_666 ? O23 Pu4 O30 120.8(4) . 3_666 ? O20B Pu4 O19B 71.4(8) . . ? O27 Pu4 O19B 140.7(6) . . ? O25 Pu4 O19B 72.9(6) 3_666 . ? O23 Pu4 O19B 74.1(6) . . ? O30 Pu4 O19B 142.0(6) 3_666 . ? O20B Pu4 O22B 108.2(8) . . ? O27 Pu4 O22B 140.5(6) . . ? O25 Pu4 O22B 71.9(6) 3_666 . ? O23 Pu4 O22B 143.6(6) . . ? O30 Pu4 O22B 71.5(6) 3_666 . ? O19B Pu4 O22B 77.9(8) . . ? O19 Pu4 O20 73.9(8) . . ? O21 Pu4 O20 70.3(8) 3_666 . ? O22 Pu4 O20 108.8(8) . . ? O27 Pu4 O20 70.6(6) . . ? O25 Pu4 O20 142.9(6) 3_666 . ? O23 Pu4 O20 71.3(6) . . ? O30 Pu4 O20 137.5(6) 3_666 . ? O19 Pu4 O21B 109.2(8) . 3_666 ? O21 Pu4 O21B 14.8(7) 3_666 3_666 ? O22 Pu4 O21B 71.1(8) . 3_666 ? O27 Pu4 O21B 72.4(6) . 3_666 ? O25 Pu4 O21B 140.2(6) 3_666 3_666 ? O23 Pu4 O21B 138.4(6) . 3_666 ? O30 Pu4 O21B 70.2(6) 3_666 3_666 ? O20 Pu4 O21B 76.2(8) . 3_666 ? O22 Pu5 O21 61.3(9) 3_666 . ? O22 Pu5 O19 89.0(8) 3_666 . ? O21 Pu5 O19 57.7(9) . . ? O20B Pu5 O29 137.3(6) . . ? O22 Pu5 O29 82.5(7) 3_666 . ? O21 Pu5 O29 80.6(7) . . ? O19 Pu5 O29 135.8(6) . . ? O20B Pu5 O24 81.4(6) . . ? O22 Pu5 O24 134.9(7) 3_666 . ? O21 Pu5 O24 138.0(7) . . ? O19 Pu5 O24 81.8(6) . . ? O29 Pu5 O24 132.5(4) . . ? O20B Pu5 O21B 103.5(9) . . ? O29 Pu5 O21B 69.5(7) . . ? O24 Pu5 O21B 138.6(7) . . ? O20B Pu5 O35 88.2(7) . . ? O22 Pu5 O35 83.8(7) 3_666 . ? O21 Pu5 O35 140.2(7) . . ? O19 Pu5 O35 145.9(6) . . ? O29 Pu5 O35 76.2(4) . . ? O24 Pu5 O35 80.0(4) . . ? O21B Pu5 O35 140.4(7) . . ? O22 Pu5 O22B 16.8(6) 3_666 3_666 ? O21 Pu5 O22B 71.4(9) . 3_666 ? O19 Pu5 O22B 105.8(8) . 3_666 ? O29 Pu5 O22B 69.9(6) . 3_666 ? O24 Pu5 O22B 136.9(6) . 3_666 ? O35 Pu5 O22B 70.4(6) . 3_666 ? O20B Pu5 O19B 71.0(8) . . ? O29 Pu5 O19B 136.7(6) . . ? O24 Pu5 O19B 71.0(6) . . ? O21B Pu5 O19B 72.1(8) . . ? O35 Pu5 O19B 146.3(6) . . ? O22B Pu5 O19B 121.3(7) 3_666 . ? O20B Pu5 O31 139.1(6) . . ? O22 Pu5 O31 144.9(7) 3_666 . ? O21 Pu5 O31 85.6(7) . . ? O19 Pu5 O31 82.0(6) . . ? O29 Pu5 O31 80.8(4) . . ? O24 Pu5 O31 77.4(4) . . ? O21B Pu5 O31 72.5(6) . . ? O35 Pu5 O31 121.3(4) . . ? O22B Pu5 O31 145.0(6) 3_666 . ? O19B Pu5 O31 69.2(6) . . ? O22 Pu5 O20 65.9(8) 3_666 . ? O21 Pu5 O20 105.0(8) . . ? O19 Pu5 O20 72.6(7) . . ? O29 Pu5 O20 138.3(6) . . ? O24 Pu5 O20 69.2(6) . . ? O35 Pu5 O20 74.0(6) . . ? O31 Pu5 O20 140.2(6) . . ? O22 Pu6 O19 60.6(9) 3_666 3_666 ? O22 Pu6 O21 88.3(9) 3_666 3_666 ? O19 Pu6 O21 59.0(8) 3_666 3_666 ? O22 Pu6 O20 67.2(8) 3_666 . ? O19 Pu6 O20 106.0(8) 3_666 . ? O21 Pu6 O20 71.4(8) 3_666 . ? O22 Pu6 O26 79.5(7) 3_666 . ? O19 Pu6 O26 79.9(6) 3_666 . ? O20B Pu6 O26 134.0(6) . . ? O21 Pu6 O26 137.7(7) 3_666 . ? O20 Pu6 O26 135.8(6) . . ? O22 Pu6 O36 141.3(6) 3_666 . ? O19 Pu6 O36 84.9(6) 3_666 . ? O20B Pu6 O36 145.4(6) . . ? O21 Pu6 O36 88.0(7) 3_666 . ? O20 Pu6 O36 145.6(6) . . ? O26 Pu6 O36 77.7(4) . . ? O22 Pu6 O21B 104.5(8) 3_666 3_666 ? O19 Pu6 O21B 67.7(8) 3_666 3_666 ? O21 Pu6 O21B 16.2(6) 3_666 3_666 ? O20 Pu6 O21B 79.6(8) . 3_666 ? O26 Pu6 O21B 138.7(6) . 3_666 ? O36 Pu6 O21B 74.6(6) . 3_666 ? O22 Pu6 O19B 71.5(8) 3_666 3_666 ? O19 Pu6 O19B 15.4(6) 3_666 3_666 ? O21 Pu6 O19B 67.6(8) 3_666 3_666 ? O20 Pu6 O19B 121.4(8) . 3_666 ? O26 Pu6 O19B 70.1(6) . 3_666 ? O36 Pu6 O19B 71.5(6) . 3_666 ? O22 Pu6 O33 86.9(7) 3_666 . ? O19 Pu6 O33 145.3(7) 3_666 . ? O20B Pu6 O33 83.3(7) . . ? O21 Pu6 O33 137.6(6) 3_666 . ? O20 Pu6 O33 68.0(6) . . ? O26 Pu6 O33 82.4(4) . . ? O36 Pu6 O33 120.1(4) . . ? O21B Pu6 O33 138.3(6) 3_666 . ? O19B Pu6 O33 147.5(6) 3_666 . ? O22 Pu6 O22B 16.5(7) 3_666 3_666 ? O19 Pu6 O22B 70.8(8) 3_666 3_666 ? O21 Pu6 O22B 104.8(8) 3_666 3_666 ? O20 Pu6 O22B 73.6(7) . 3_666 ? O26 Pu6 O22B 67.2(6) . 3_666 ? O36 Pu6 O22B 139.9(6) . 3_666 ? O33 Pu6 O22B 74.9(6) . 3_666 ? O22 Pu6 O28 138.7(6) 3_666 . ? O19 Pu6 O28 132.9(7) 3_666 . ? O20B Pu6 O28 83.5(6) . . ? O21 Pu6 O28 77.0(6) 3_666 . ? O20 Pu6 O28 71.6(6) . . ? O26 Pu6 O28 135.5(4) . . ? O36 Pu6 O28 77.2(4) . . ? O21B Pu6 O28 65.7(6) 3_666 . ? O19B Pu6 O28 132.8(6) 3_666 . ? O33 Pu6 O28 79.3(4) . . ? O22B Pu6 O28 142.4(6) 3_666 . ? Pu4 O19 Pu6 117.8(10) . 3_666 ? Pu4 O19 Pu5 114.1(9) . . ? Pu6 O19 Pu5 118.6(10) 3_666 . ? Pu6 O19B Pu5 106.0(8) 3_666 . ? Pu6 O19B Pu4 101.4(8) 3_666 . ? Pu5 O19B Pu4 100.5(8) . . ? Pu6 O20 Pu5 106.0(9) . . ? Pu6 O20 Pu4 101.6(8) . . ? Pu5 O20 Pu4 99.0(8) . . ? Pu4 O20B Pu5 116.4(9) . . ? Pu4 O20B Pu6 117.2(9) . . ? Pu5 O20B Pu6 120.2(9) . . ? Pu4 O21 Pu6 116.5(10) 3_666 3_666 ? Pu4 O21 Pu5 115.6(11) 3_666 . ? Pu6 O21 Pu5 119.0(11) 3_666 . ? Pu6 O21B Pu5 107.0(9) 3_666 . ? Pu6 O21B Pu4 100.5(9) 3_666 3_666 ? Pu5 O21B Pu4 100.2(9) . 3_666 ? Pu6 O22 Pu4 115.7(10) 3_666 . ? Pu6 O22 Pu5 120.7(10) 3_666 3_666 ? Pu4 O22 Pu5 115.5(10) . 3_666 ? Pu5 O22B Pu6 104.9(8) 3_666 3_666 ? Pu5 O22B Pu4 101.0(9) 3_666 . ? Pu6 O22B Pu4 100.1(8) 3_666 . ? C43 O23 Pu4 132.2(9) . . ? C43 O24 Pu5 138.3(10) . . ? C50 O25 Pu4 134.1(10) . 3_666 ? C50 O26 Pu6 138.7(10) . . ? C57 O27 Pu4 132.3(10) . . ? C57 O28 Pu6 134.4(10) . . ? C64 O29 Pu5 135.7(10) . . ? C64 O30 Pu4 132.0(10) . 3_666 ? C71 O31 Pu5 98.5(9) . . ? C71 O32 Pu5 87.9(10) . . ? C78 O33 Pu6 99.4(9) . . ? C78 O34 Pu6 90.6(9) . . ? O24 C43 O23 125.2(14) . . ? O24 C43 C44 118.7(14) . . ? O23 C43 C44 116.1(14) . . ? C45 C44 C49 119.6(15) . . ? C45 C44 C43 123.2(16) . . ? C49 C44 C43 117.2(14) . . ? C44 C45 C46 118.7(19) . . ? C44 C45 H45 120.7 . . ? C46 C45 H45 120.7 . . ? C47 C46 C45 122(2) . . ? C47 C46 H46 119.0 . . ? C45 C46 H46 119.0 . . ? C46 C47 C48 119.5(18) . . ? C46 C47 H47 120.2 . . ? C48 C47 H47 120.2 . . ? C47 C48 C49 121(2) . . ? C47 C48 H48 119.4 . . ? C49 C48 H48 119.4 . . ? C48 C49 C44 119.0(19) . . ? C48 C49 H49 120.5 . . ? C44 C49 H49 120.5 . . ? O25 C50 O26 123.7(14) . . ? O25 C50 C51 118.9(14) . . ? O26 C50 C51 117.2(14) . . ? C56 C51 C52 120.4(17) . . ? C56 C51 C50 120.5(16) . . ? C52 C51 C50 118.9(16) . . ? C53 C52 C51 120.0(18) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C54 C53 C52 120(2) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C53 C54 C55 120.4(19) . . ? C53 C54 H54 119.8 . . ? C55 C54 H54 119.8 . . ? C54 C55 C56 118(2) . . ? C54 C55 H55 120.8 . . ? C56 C55 H55 120.8 . . ? C51 C56 C55 119.6(19) . . ? C51 C56 H56 120.2 . . ? C55 C56 H56 120.2 . . ? O28 C57 O27 126.3(14) . . ? O28 C57 C58 120.1(14) . . ? O27 C57 C58 113.6(14) . . ? C59 C58 C63 122.1(16) . . ? C59 C58 C57 118.8(15) . . ? C63 C58 C57 118.5(15) . . ? C58 C59 C60 118.0(19) . . ? C58 C59 H59 121.0 . . ? C60 C59 H59 121.0 . . ? C61 C60 C59 122(2) . . ? C61 C60 H60 118.9 . . ? C59 C60 H60 118.9 . . ? C60 C61 C62 120(2) . . ? C60 C61 H61 119.8 . . ? C62 C61 H61 119.8 . . ? C61 C62 C63 120.2(19) . . ? C61 C62 H62 119.9 . . ? C63 C62 H62 119.9 . . ? C58 C63 C62 117.0(18) . . ? C58 C63 H63 121.5 . . ? C62 C63 H63 121.5 . . ? O30 C64 O29 124.8(15) . . ? O30 C64 C65 117.7(14) . . ? O29 C64 C65 117.4(14) . . ? C70 C65 C66 118.5(16) . . ? C70 C65 C64 121.8(15) . . ? C66 C65 C64 119.7(15) . . ? C67 C66 C65 119.8(17) . . ? C67 C66 H66 120.1 . . ? C65 C66 H66 120.1 . . ? C68 C67 C66 118.8(18) . . ? C68 C67 H67 120.6 . . ? C66 C67 H67 120.6 . . ? C69 C68 C67 122.1(18) . . ? C69 C68 H68 119.0 . . ? C67 C68 H68 119.0 . . ? C68 C69 C70 118.9(19) . . ? C68 C69 H69 120.6 . . ? C70 C69 H69 120.6 . . ? C65 C70 C69 121.5(17) . . ? C65 C70 H70 119.2 . . ? C69 C70 H70 119.2 . . ? O32 C71 O31 121.8(15) . . ? O32 C71 C72 120.1(15) . . ? O31 C71 C72 118.1(15) . . ? O32 C71 Pu5 67.2(9) . . ? O31 C71 Pu5 56.0(8) . . ? C72 C71 Pu5 164.4(11) . . ? C73 C72 C77 118.0(18) . . ? C73 C72 C71 121.2(16) . . ? C77 C72 C71 120.8(17) . . ? C74 C73 C72 123(2) . . ? C74 C73 H73 118.7 . . ? C72 C73 H73 118.7 . . ? C73 C74 C75 116(2) . . ? C73 C74 H74 122.1 . . ? C75 C74 H74 122.1 . . ? C76 C75 C74 125(2) . . ? C76 C75 H75 117.6 . . ? C74 C75 H75 117.6 . . ? C75 C76 C77 119(2) . . ? C75 C76 H76 120.7 . . ? C77 C76 H76 120.7 . . ? C72 C77 C76 120(2) . . ? C72 C77 H77 119.9 . . ? C76 C77 H77 119.9 . . ? O34 C78 O33 118.4(14) . . ? O34 C78 C79 122.8(14) . . ? O33 C78 C79 118.9(14) . . ? O34 C78 Pu6 63.6(8) . . ? O33 C78 Pu6 54.7(8) . . ? C79 C78 Pu6 173.4(11) . . ? C80 C79 C84 119.1(16) . . ? C80 C79 C78 120.9(16) . . ? C84 C79 C78 119.5(15) . . ? C79 C80 C81 118.4(19) . . ? C79 C80 H80 120.8 . . ? C81 C80 H80 120.8 . . ? C82 C81 C80 124(2) . . ? C82 C81 H81 118.1 . . ? C80 C81 H81 118.1 . . ? C83 C82 C81 117(2) . . ? C83 C82 H82 121.6 . . ? C81 C82 H82 121.6 . . ? C82 C83 C84 123.7(19) . . ? C82 C83 H83 118.2 . . ? C84 C83 H83 118.2 . . ? C83 C84 C79 117.9(17) . . ? C83 C84 H84 121.0 . . ? C79 C84 H84 121.0 . . ? 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 Pu1 O3 2.20(2) 3_665 ? Pu1 O1 2.21(2) . ? Pu1 O4B 2.28(2) 3_665 ? Pu1 O2B 2.30(2) . ? Pu1 O2 2.36(2) . ? Pu1 O5 2.368(12) . ? Pu1 O12 2.399(10) 3_665 ? Pu1 O7 2.42(4) . ? Pu1 O1B 2.42(2) . ? Pu1 O4 2.45(2) 3_665 ? Pu1 O3B 2.45(2) 3_665 ? Pu1 O17 2.448(12) . ? Pu2 O2B 2.19(2) . ? Pu2 O4B 2.19(2) . ? Pu2 O1 2.23(2) . ? Pu2 O3 2.24(2) . ? Pu2 O6 2.356(11) . ? Pu2 O13B 2.362(10) . ? Pu2 O13 2.362(10) . ? Pu2 O9 2.372(11) . ? Pu2 O11 2.384(10) . ? Pu2 O1B 2.40(2) . ? Pu2 O3B 2.45(2) . ? Pu2 O2 2.50(2) . ? Pu3 O4B 2.19(2) 3_665 ? Pu3 O1 2.23(2) . ? Pu3 O2B 2.23(2) 3_665 ? Pu3 O3 2.28(2) . ? Pu3 O18 2.375(10) . ? Pu3 O3B 2.39(2) . ? Pu3 O10 2.393(10) . ? Pu3 O14 2.40(2) 3_665 ? Pu3 O4 2.427(19) 3_665 ? Pu3 O1B 2.43(2) . ? Pu3 O15 2.443(11) . ? Pu3 O2 2.44(2) 3_665 ? O5 C1 1.32(2) . ? O6 C1 1.25(2) . ? O9 C15 1.256(19) . ? O10 C15 1.288(18) . ? O11 C22 1.256(19) . ? O12 C22 1.268(19) . ? O15 C36 1.320(19) . ? O16 C36 1.25(2) . ? C1 C2 1.49(2) . ? C2 C3 1.37(2) . ? C2 C7 1.39(2) . ? C3 C4 1.42(2) . ? C3 H3 0.9500 . ? C4 C5 1.38(3) . ? C4 H4 0.9500 . ? C5 C6 1.34(3) . ? C5 H5 0.9500 . ? C6 C7 1.38(2) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? O7 C8 1.26(2) . ? O8 C8 1.29(2) . ? C8 C9 1.50(3) . ? C9 C10 1.40(3) . ? C9 C14 1.41(3) . ? C10 C11 1.37(3) . ? C10 H10 0.9500 . ? C11 C12 1.31(4) . ? C11 H11 0.9500 . ? C12 C13 1.38(4) . ? C12 H12 0.9500 . ? C13 C14 1.42(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? O7B C8B 1.26(2) . ? O8B C8B 1.29(2) . ? C8B C9B 1.50(3) . ? C9B C10B 1.40(3) . ? C9B C14B 1.41(3) . ? C10B C11B 1.37(3) . ? C10B H10B 0.9500 . ? C11B C12B 1.31(4) . ? C11B H11B 0.9500 . ? C12B C13B 1.38(4) . ? C12B H12B 0.9500 . ? C13B C14B 1.42(3) . ? C13B H13B 0.9500 . ? C14B H14B 0.9500 . ? C15 C16 1.48(2) . ? C16 C17 1.40(2) . ? C16 C21 1.43(2) . ? C17 C18 1.35(2) . ? C17 H17 0.9500 . ? C18 C19 1.40(3) . ? C18 H18 0.9500 . ? C19 C20 1.31(3) . ? C19 H19 0.9500 . ? C20 C21 1.39(3) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.520(17) . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? O13 C29 1.21(2) . ? O14 C29 1.31(2) . ? C29 C30 1.52(2) . ? C30 C35 1.388(9) . ? C30 C31 1.397(9) . ? C31 C32 1.390(9) . ? C31 H31 0.9500 . ? C32 C33 1.390(10) . ? C32 H32 0.9500 . ? C33 C34 1.391(9) . ? C33 H33 0.9500 . ? C34 C35 1.393(9) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? O13B C29B 1.21(2) . ? O14B C29B 1.31(2) . ? C29B C30B 1.51(2) . ? C30B C31B 1.3900 . ? C30B C35B 1.3900 . ? C31B C32B 1.3900 . ? C31B H31B 0.9500 . ? C32B C33B 1.3900 . ? C32B H32B 0.9500 . ? C33B C34B 1.3900 . ? C33B H33B 0.9500 . ? C34B C35B 1.3900 . ? C34B H34B 0.9500 . ? C35B H35B 0.9500 . ? C36 C37 1.47(2) . ? C37 C42 1.38(3) . ? C37 C38 1.41(3) . ? C38 C39 1.36(3) . ? C38 H38 0.9500 . ? C39 C40 1.30(3) . ? C39 H39 0.9500 . ? C40 C41 1.31(3) . ? C40 H40 0.9500 . ? C41 C42 1.47(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? Pu4 O19 2.18(2) . ? Pu4 O20B 2.19(2) . ? Pu4 O21 2.20(2) 3_666 ? Pu4 O22 2.23(2) . ? Pu4 O27 2.316(10) . ? Pu4 O25 2.346(11) 3_666 ? Pu4 O23 2.390(10) . ? Pu4 O30 2.409(11) 3_666 ? Pu4 O19B 2.45(2) . ? Pu4 O22B 2.47(2) . ? Pu4 O20 2.49(2) . ? Pu4 O21B 2.51(2) 3_666 ? Pu5 O20B 2.23(2) . ? Pu5 O22 2.24(2) 3_666 ? Pu5 O21 2.26(2) . ? Pu5 O19 2.30(2) . ? Pu5 O29 2.365(11) . ? Pu5 O24 2.391(10) . ? Pu5 O21B 2.42(2) . ? Pu5 O35 2.425(10) . ? Pu5 O22B 2.43(2) 3_666 ? Pu5 O19B 2.44(2) . ? Pu5 O31 2.451(10) . ? Pu5 O20 2.46(2) . ? Pu6 O22 2.22(2) 3_666 ? Pu6 O19 2.22(2) 3_666 ? Pu6 O20B 2.24(2) . ? Pu6 O21 2.24(3) 3_666 ? Pu6 O20 2.39(2) . ? Pu6 O26 2.406(11) . ? Pu6 O36 2.407(10) . ? Pu6 O21B 2.41(3) 3_666 ? Pu6 O19B 2.43(2) 3_666 ? Pu6 O33 2.435(11) . ? Pu6 O22B 2.46(2) 3_666 ? Pu6 O28 2.457(10) . ? O23 C43 1.292(19) . ? O24 C43 1.274(19) . ? O25 C50 1.271(19) . ? O26 C50 1.301(19) . ? O27 C57 1.256(19) . ? O28 C57 1.254(19) . ? O29 C64 1.292(19) . ? O30 C64 1.253(19) . ? O31 C71 1.28(2) . ? O32 C71 1.24(2) . ? O33 C78 1.300(18) . ? O34 C78 1.282(19) . ? C43 C44 1.51(2) . ? C44 C45 1.32(2) . ? C44 C49 1.41(2) . ? C45 C46 1.40(2) . ? C45 H45 0.9500 . ? C46 C47 1.32(3) . ? C46 H46 0.9500 . ? C47 C48 1.34(3) . ? C47 H47 0.9500 . ? C48 C49 1.36(2) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C51 1.48(2) . ? C51 C56 1.35(2) . ? C51 C52 1.41(2) . ? C52 C53 1.37(3) . ? C52 H52 0.9500 . ? C53 C54 1.36(3) . ? C53 H53 0.9500 . ? C54 C55 1.41(3) . ? C54 H54 0.9500 . ? C55 C56 1.43(3) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C58 1.54(2) . ? C58 C59 1.36(2) . ? C58 C63 1.37(2) . ? C59 C60 1.41(3) . ? C59 H59 0.9500 . ? C60 C61 1.33(3) . ? C60 H60 0.9500 . ? C61 C62 1.35(3) . ? C61 H61 0.9500 . ? C62 C63 1.45(3) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 C65 1.49(2) . ? C65 C70 1.35(2) . ? C65 C66 1.43(2) . ? C66 C67 1.38(3) . ? C66 H66 0.9500 . ? C67 C68 1.37(3) . ? C67 H67 0.9500 . ? C68 C69 1.35(3) . ? C68 H68 0.9500 . ? C69 C70 1.40(3) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C72 1.50(2) . ? C72 C73 1.39(3) . ? C72 C77 1.39(3) . ? C73 C74 1.39(3) . ? C73 H73 0.9500 . ? C74 C75 1.40(3) . ? C74 H74 0.9500 . ? C75 C76 1.31(3) . ? C75 H75 0.9500 . ? C76 C77 1.42(3) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C79 1.47(2) . ? C79 C80 1.33(2) . ? C79 C84 1.47(2) . ? C80 C81 1.41(3) . ? C80 H80 0.9500 . ? C81 C82 1.37(3) . ? C81 H81 0.9500 . ? C82 C83 1.34(3) . ? C82 H82 0.9500 . ? C83 C84 1.36(3) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ?