#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112184.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_7112184 loop_ _publ_author_name 'Henry S. La Pierre' 'Frank W. Heinemann' 'Karsten Meyer' _publ_section_title ; Well-defined molecular uranium(III) chloride complexes ; _journal_name_full Chem.Commun. _journal_page_first 3962 _journal_paper_doi 10.1039/C3CC49452g _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C40 H40 Cl6 N8 U2, 4(C5 H5 N)' _chemical_formula_sum 'C60 H60 Cl6 N12 U2' _chemical_formula_weight 1637.96 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 87.833(4) _cell_angle_beta 89.498(4) _cell_angle_gamma 76.857(4) _cell_formula_units_Z 2 _cell_length_a 12.4942(9) _cell_length_b 15.9632(12) _cell_length_c 16.1661(12) _cell_measurement_reflns_used 4959 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.62 _cell_measurement_theta_min 2.62 _cell_volume 3137.6(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 83.33 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Smart APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0929 _diffrn_reflns_av_sigmaI/netI 0.0747 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 115576 _diffrn_reflns_theta_full 27.00 _diffrn_reflns_theta_max 27.00 _diffrn_reflns_theta_min 2.10 _exptl_absorpt_coefficient_mu 5.458 _exptl_absorpt_correction_T_max 0.564 _exptl_absorpt_correction_T_min 0.301 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2008' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.734 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1580 _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.901 _refine_diff_density_min -2.374 _refine_diff_density_rms 0.273 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.319 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 776 _refine_ls_number_reflns 13688 _refine_ls_number_restraints 198 _refine_ls_restrained_S_all 1.311 _refine_ls_R_factor_all 0.0758 _refine_ls_R_factor_gt 0.0587 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+4.9823P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1577 _refine_ls_wR_factor_ref 0.1634 _reflns_number_gt 10886 _reflns_number_total 13688 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL hsl1318twin4 in P-1, LaPIERRE/MEYER CELL 0.71073 12.4942 15.9632 16.1661 87.833 89.498 76.857 ZERR 2.00 0.0009 0.0012 0.0012 0.004 0.004 0.004 LATT 1 SFAC C H N Cl U UNIT 120 120 24 12 4 OMIT -3 54.00 L.S. 12 ACTA 54 TEMP -173 SIZE 0.55 0.40 0.05 SIMU 0.01 0.02 N12 > C60A BOND .5 $h OMIT -1 -1 5 OMIT -10 2 0 OMIT -2 -5 2 OMIT 6 11 0 HTAB CONF WPDB -1 LIST 4 FMAP 2 PLAN 20 WGHT 0.080700 4.982300 FVAR 0.06939 0.56100 U1 5 0.840578 0.106191 0.027691 11.00000 0.01000 0.01898 = 0.01685 -0.00060 -0.00114 -0.00322 CL1 4 0.674032 0.243510 0.069798 11.00000 0.01876 0.02432 = 0.02270 -0.00126 0.00108 -0.00054 CL2 4 0.760963 -0.022342 0.104997 11.00000 0.01735 0.03007 = 0.01973 0.00350 -0.00404 -0.01060 CL3 4 1.047869 0.003497 0.096427 11.00000 0.01157 0.02488 = 0.01872 -0.00281 -0.00182 -0.00175 N1 3 0.971943 0.213629 0.030017 11.00000 0.02719 0.02032 = 0.01695 -0.00178 0.00187 -0.00415 N2 3 0.853070 0.136449 0.193535 11.00000 0.02218 0.03276 = 0.00735 -0.00373 -0.00036 -0.00481 N3 3 0.676361 0.086092 -0.070929 11.00000 0.01456 0.03051 = 0.01436 0.00079 0.00012 -0.00968 N4 3 0.818802 0.211883 -0.114061 11.00000 0.02486 0.02537 = 0.01855 -0.00055 -0.00115 -0.01088 C1 1 0.939538 0.294420 0.054671 11.00000 0.03370 0.05128 = 0.02069 0.00267 -0.00277 -0.01969 AFIX 43 H1A 2 0.872404 0.308899 0.084487 11.00000 -1.20000 AFIX 0 C2 1 0.997543 0.360296 0.039811 11.00000 0.04320 0.02078 = 0.04257 -0.00263 0.00092 -0.01483 AFIX 43 H2A 2 0.969505 0.417606 0.056372 11.00000 -1.20000 AFIX 0 C3 1 1.098505 0.335653 -0.000709 11.00000 0.05045 0.05297 = 0.03501 0.00533 -0.00538 -0.03540 AFIX 43 H3A 2 1.143355 0.375949 -0.009195 11.00000 -1.20000 AFIX 0 C4 1 1.133523 0.253072 -0.028509 11.00000 0.02175 0.03790 = 0.03044 0.00386 0.00049 -0.00903 AFIX 43 H4A 2 1.199505 0.236491 -0.059392 11.00000 -1.20000 AFIX 0 C5 1 1.068548 0.195772 -0.009482 11.00000 0.03185 0.03670 = 0.02003 0.00302 -0.00218 -0.00898 AFIX 43 H5A 2 1.094864 0.138231 -0.025971 11.00000 -1.20000 AFIX 0 C6 1 0.939574 0.157423 0.229581 11.00000 0.01834 0.04000 = 0.02054 -0.00294 -0.00202 -0.00559 AFIX 43 H6A 2 1.001950 0.160470 0.196571 11.00000 -1.20000 AFIX 0 C7 1 0.941506 0.174689 0.312454 11.00000 0.02582 0.02509 = 0.02456 -0.00020 -0.00538 -0.00680 AFIX 43 H7A 2 1.003500 0.190256 0.335690 11.00000 -1.20000 AFIX 0 C8 1 0.852506 0.169016 0.360723 11.00000 0.03840 0.03570 = 0.01569 -0.00633 -0.00418 -0.00182 AFIX 43 H8A 2 0.852503 0.179414 0.418197 11.00000 -1.20000 AFIX 0 C9 1 0.764276 0.148297 0.325144 11.00000 0.02425 0.03297 = 0.02721 -0.00162 -0.00159 -0.00476 AFIX 43 H9A 2 0.701128 0.145153 0.357203 11.00000 -1.20000 AFIX 0 C10 1 0.767603 0.131789 0.241369 11.00000 0.01594 0.03680 = 0.02207 0.00005 -0.00066 -0.00752 AFIX 43 H10A 2 0.706003 0.116484 0.217214 11.00000 -1.20000 AFIX 0 C11 1 0.575921 0.089313 -0.036410 11.00000 0.01402 0.03490 = 0.01912 -0.00046 0.00236 -0.00999 AFIX 43 H11A 2 0.567717 0.097983 0.021327 11.00000 -1.20000 AFIX 0 C12 1 0.487162 0.080873 -0.079636 11.00000 0.01466 0.02998 = 0.02951 0.00215 0.00305 -0.00757 AFIX 43 H12A 2 0.418496 0.085161 -0.052474 11.00000 -1.20000 AFIX 0 C13 1 0.496163 0.066050 -0.163084 11.00000 0.01730 0.02774 = 0.02867 -0.00045 -0.00543 -0.00870 AFIX 43 H13A 2 0.435204 0.058067 -0.194046 11.00000 -1.20000 AFIX 0 C14 1 0.597400 0.063180 -0.200374 11.00000 0.02397 0.02205 = 0.02277 -0.00651 -0.00528 -0.00466 AFIX 43 H14A 2 0.607288 0.054296 -0.257975 11.00000 -1.20000 AFIX 0 C15 1 0.682627 0.073473 -0.152063 11.00000 0.01920 0.02782 = 0.02465 -0.00365 0.00265 -0.00201 AFIX 43 H15A 2 0.751430 0.071473 -0.178334 11.00000 -1.20000 AFIX 0 C16 1 0.722541 0.267549 -0.133724 11.00000 0.04210 0.02232 = 0.01687 0.00290 -0.00334 -0.00170 AFIX 43 H16A 2 0.663250 0.270113 -0.096003 11.00000 -1.20000 AFIX 0 C17 1 0.703409 0.320322 -0.203149 11.00000 0.03650 0.03556 = 0.02804 -0.00168 -0.01072 0.00083 AFIX 43 H17A 2 0.633410 0.357494 -0.213181 11.00000 -1.20000 AFIX 0 C18 1 0.788973 0.317897 -0.258198 11.00000 0.06411 0.04023 = 0.02372 0.00112 -0.00410 -0.02053 AFIX 43 H18A 2 0.778470 0.353034 -0.307535 11.00000 -1.20000 AFIX 0 C19 1 0.889287 0.264334 -0.241072 11.00000 0.04793 0.04238 = 0.02631 -0.00497 0.00980 -0.02121 AFIX 43 H19A 2 0.950058 0.262892 -0.277149 11.00000 -1.20000 AFIX 0 C20 1 0.899462 0.212636 -0.170025 11.00000 0.03004 0.03346 = 0.01278 -0.00307 -0.00351 -0.01354 AFIX 43 H20A 2 0.968704 0.174516 -0.159606 11.00000 -1.20000 AFIX 0 U2 5 0.340262 0.106985 0.467148 11.00000 0.01124 0.02001 = 0.01632 -0.00167 0.00007 -0.00474 CL4 4 0.170921 0.243682 0.418185 11.00000 0.02091 0.02366 = 0.02227 -0.00001 -0.00359 -0.00266 CL5 4 0.264890 -0.023378 0.399209 11.00000 0.02043 0.03306 = 0.02324 -0.00762 0.00357 -0.01272 CL6 4 0.549975 0.007443 0.403810 11.00000 0.01433 0.02459 = 0.01847 -0.00038 0.00061 -0.00349 N5 3 0.470980 0.219688 0.461762 11.00000 0.02998 0.03866 = 0.02025 -0.00365 -0.00431 -0.02254 N6 3 0.351698 0.139173 0.299607 11.00000 0.02292 0.02736 = 0.01225 0.00514 0.00169 -0.00553 N7 3 0.174180 0.084686 0.567623 11.00000 0.01349 0.02622 = 0.01721 0.00062 -0.00111 -0.00561 N8 3 0.319837 0.207647 0.603176 11.00000 0.02586 0.01701 = 0.01592 0.00359 -0.00151 -0.00879 C21 1 0.424580 0.305592 0.457501 11.00000 0.04324 0.04482 = 0.03976 -0.00022 0.00335 -0.01079 AFIX 43 H21A 2 0.353318 0.324169 0.433989 11.00000 -1.20000 AFIX 0 C22 1 0.476846 0.368195 0.486156 11.00000 0.06554 0.02519 = 0.04828 -0.00132 0.01127 -0.01953 AFIX 43 H22A 2 0.442575 0.427708 0.480993 11.00000 -1.20000 AFIX 0 C23 1 0.579793 0.340684 0.522161 11.00000 0.04965 0.04790 = 0.04782 -0.01625 0.01056 -0.02798 AFIX 43 H23A 2 0.616017 0.380901 0.544702 11.00000 -1.20000 AFIX 0 C24 1 0.627957 0.255379 0.524674 11.00000 0.02642 0.05824 = 0.04079 -0.01916 -0.00520 -0.01770 AFIX 43 H24A 2 0.700198 0.234730 0.545885 11.00000 -1.20000 AFIX 0 C25 1 0.568172 0.199171 0.495205 11.00000 0.02748 0.03148 = 0.02916 -0.00266 0.00364 -0.00860 AFIX 43 H25A 2 0.601854 0.139524 0.500004 11.00000 -1.20000 AFIX 0 C26 1 0.437629 0.160411 0.261963 11.00000 0.02428 0.03001 = 0.02407 -0.00499 0.00083 -0.00964 AFIX 43 H26A 2 0.500032 0.162258 0.294399 11.00000 -1.20000 AFIX 0 C27 1 0.440402 0.179925 0.177853 11.00000 0.03021 0.04285 = 0.02734 0.00192 0.00863 -0.01107 AFIX 43 H27A 2 0.502101 0.196810 0.153545 11.00000 -1.20000 AFIX 0 C28 1 0.352453 0.174313 0.130810 11.00000 0.03158 0.04838 = 0.01491 0.00232 0.00451 -0.01089 AFIX 43 H28A 2 0.351745 0.187796 0.073046 11.00000 -1.20000 AFIX 0 C29 1 0.264892 0.149004 0.167629 11.00000 0.02611 0.04860 = 0.02519 -0.00249 -0.00538 -0.01164 AFIX 43 H29A 2 0.203890 0.143043 0.135553 11.00000 -1.20000 AFIX 0 C30 1 0.267120 0.132354 0.252235 11.00000 0.01799 0.02559 = 0.01885 -0.00177 -0.00277 -0.00361 AFIX 43 H30A 2 0.206166 0.115404 0.277704 11.00000 -1.20000 AFIX 0 C31 1 0.075874 0.088419 0.532990 11.00000 0.02147 0.02588 = 0.01840 -0.00659 -0.00273 -0.00892 AFIX 43 H31A 2 0.068937 0.097833 0.474712 11.00000 -1.20000 AFIX 0 C32 1 -0.014094 0.079434 0.576960 11.00000 0.02409 0.02128 = 0.02595 0.00131 0.00011 -0.00748 AFIX 43 H32A 2 -0.081457 0.081229 0.549389 11.00000 -1.20000 AFIX 0 C33 1 -0.007248 0.067627 0.662272 11.00000 0.01961 0.01854 = 0.02582 -0.00027 0.00306 -0.00555 AFIX 43 H33A 2 -0.069363 0.061402 0.694185 11.00000 -1.20000 AFIX 0 C34 1 0.093441 0.065149 0.699909 11.00000 0.02441 0.02848 = 0.01452 -0.00228 0.00281 -0.00752 AFIX 43 H34A 2 0.101947 0.057717 0.758251 11.00000 -1.20000 AFIX 0 C35 1 0.179461 0.073764 0.650112 11.00000 0.01353 0.02172 = 0.02969 -0.00224 -0.00583 -0.00048 AFIX 43 H35A 2 0.248042 0.071864 0.675905 11.00000 -1.20000 AFIX 0 C36 1 0.226582 0.265748 0.617924 11.00000 0.03230 0.02911 = 0.02329 -0.00637 0.00106 -0.00913 AFIX 43 H36A 2 0.168332 0.272230 0.579132 11.00000 -1.20000 AFIX 0 C37 1 0.210185 0.316048 0.685064 11.00000 0.03955 0.03580 = 0.02266 -0.00298 -0.00165 -0.00820 AFIX 43 H37A 2 0.140759 0.353600 0.694376 11.00000 -1.20000 AFIX 0 C38 1 0.296104 0.311625 0.739453 11.00000 0.07130 0.03759 = 0.02181 -0.00841 -0.00567 -0.01343 AFIX 43 H38A 2 0.288044 0.347664 0.785602 11.00000 -1.20000 AFIX 0 C39 1 0.394478 0.253216 0.724983 11.00000 0.04566 0.02820 = 0.03701 0.00035 -0.01221 -0.01327 AFIX 43 H39A 2 0.455339 0.247530 0.761245 11.00000 -1.20000 AFIX 0 C40 1 0.400984 0.204115 0.656854 11.00000 0.03196 0.02686 = 0.02527 0.00083 -0.00192 -0.01688 AFIX 43 H40A 2 0.468640 0.164428 0.647091 11.00000 -1.20000 AFIX 0 N9 3 -0.065763 0.466607 0.229562 11.00000 0.04376 0.07327 = 0.03517 -0.00549 0.00483 -0.00979 C41 1 0.008945 0.395977 0.253033 11.00000 0.07388 0.04858 = 0.02975 -0.00221 0.00173 -0.02765 AFIX 43 H41A 2 -0.015014 0.351645 0.283641 11.00000 -1.20000 AFIX 0 C42 1 0.116032 0.384712 0.235452 11.00000 0.07299 0.05643 = 0.03299 0.00407 -0.01087 0.01264 AFIX 43 H42A 2 0.166869 0.334022 0.254349 11.00000 -1.20000 AFIX 0 C43 1 0.151362 0.447509 0.189687 11.00000 0.03853 0.12355 = 0.03244 0.00321 -0.00706 -0.03421 AFIX 43 H43A 2 0.226694 0.440440 0.175308 11.00000 -1.20000 AFIX 0 C44 1 0.077035 0.519427 0.165543 11.00000 0.08198 0.06446 = 0.03563 0.00509 -0.01542 -0.04680 AFIX 43 H44A 2 0.099386 0.564101 0.134301 11.00000 -1.20000 AFIX 0 C45 1 -0.031235 0.527168 0.186716 11.00000 0.07738 0.03481 = 0.03274 -0.01264 -0.00233 0.01294 AFIX 43 H45A 2 -0.083205 0.578067 0.169858 11.00000 -1.20000 AFIX 0 N10 3 0.327110 0.413218 0.917849 11.00000 0.05782 0.05429 = 0.04656 -0.01197 -0.00032 -0.02131 C46 1 0.289866 0.493654 0.932565 11.00000 0.04499 0.05123 = 0.03088 -0.00034 0.00023 -0.00848 AFIX 43 H46A 2 0.240875 0.527345 0.893082 11.00000 -1.20000 AFIX 0 C47 1 0.315453 0.534772 1.001096 11.00000 0.03880 0.02911 = 0.04087 0.00409 -0.00075 -0.01297 AFIX 43 H47A 2 0.285274 0.594348 1.007830 11.00000 -1.20000 AFIX 0 C48 1 0.385974 0.486804 1.059289 11.00000 0.02736 0.04421 = 0.04749 0.00314 -0.00798 -0.00500 AFIX 43 H48A 2 0.404608 0.512015 1.107862 11.00000 -1.20000 AFIX 0 C49 1 0.429451 0.399405 1.044498 11.00000 0.02621 0.06585 = 0.03789 0.00451 -0.00503 -0.01216 AFIX 43 H49A 2 0.480121 0.365080 1.082523 11.00000 -1.20000 AFIX 0 C50 1 0.398066 0.362782 0.973579 11.00000 0.05957 0.02330 = 0.05387 -0.00115 0.00870 -0.01798 AFIX 43 H50A 2 0.425850 0.303381 0.964269 11.00000 -1.20000 AFIX 0 N11 3 0.949313 0.374363 0.584320 11.00000 0.05448 0.06297 = 0.03773 0.01018 -0.00252 -0.01614 C51 1 0.911993 0.345793 0.517617 11.00000 0.03695 0.03301 = 0.05039 -0.00208 0.00172 -0.01502 AFIX 43 H51A 2 0.931775 0.285561 0.509729 11.00000 -1.20000 AFIX 0 C52 1 0.847361 0.395769 0.459158 11.00000 0.05761 0.05641 = 0.03132 -0.00353 0.00037 -0.00938 AFIX 43 H52A 2 0.822236 0.370310 0.413124 11.00000 -1.20000 AFIX 0 C53 1 0.818796 0.482834 0.467065 11.00000 0.04253 0.07115 = 0.05480 0.02089 -0.01322 -0.01814 AFIX 43 H53A 2 0.774360 0.519650 0.426989 11.00000 -1.20000 AFIX 0 C54 1 0.858312 0.515478 0.537426 11.00000 0.05756 0.05019 = 0.05668 -0.00694 0.00459 -0.03142 AFIX 43 H54A 2 0.840473 0.575530 0.546406 11.00000 -1.20000 AFIX 0 C55 1 0.922975 0.459299 0.592857 11.00000 0.05265 0.05186 = 0.03545 -0.01267 0.00441 -0.01103 AFIX 43 H55A 2 0.950325 0.482069 0.639633 11.00000 -1.20000 AFIX 0 PART 1 SAME N11 > C57 N12 3 0.559853 0.524528 0.299992 21.00000 0.06893 0.05720 = 0.03777 0.00855 -0.00886 -0.00787 C56 1 0.653693 0.470714 0.278534 21.00000 0.06467 0.05237 = 0.03511 0.00227 -0.00308 -0.00794 AFIX 43 H56 2 0.719538 0.490993 0.276524 21.00000 -1.20000 AFIX 0 C57 1 0.657539 0.387377 0.259417 21.00000 0.06365 0.04935 = 0.03798 -0.00175 -0.00221 -0.00974 AFIX 43 H57 2 0.725497 0.348501 0.248621 21.00000 -1.20000 AFIX 0 C58 1 0.560003 0.361680 0.256324 21.00000 0.06046 0.04676 = 0.03722 -0.00290 -0.00195 -0.01835 AFIX 43 H58 2 0.558561 0.305501 0.239694 21.00000 -1.20000 AFIX 0 C59 1 0.462514 0.419655 0.278097 21.00000 0.06144 0.05159 = 0.03815 0.00265 -0.00575 -0.01235 AFIX 43 H59 2 0.394359 0.403027 0.275054 21.00000 -1.20000 AFIX 0 C60 1 0.464831 0.499884 0.303656 21.00000 0.05883 0.05170 = 0.03702 0.00826 -0.01001 -0.00813 AFIX 43 H60 2 0.400186 0.537231 0.323579 21.00000 -1.20000 AFIX 0 PART 2 SAME N11 > C57 N12A 3 0.563126 0.515710 0.324543 -21.00000 0.06872 0.05719 = 0.03669 0.00868 -0.00739 -0.00548 C56A 1 0.631271 0.454642 0.282747 -21.00000 0.06650 0.05292 = 0.03707 0.00168 -0.00434 -0.00682 AFIX 43 H56A 2 0.705850 0.457649 0.275440 -21.00000 -1.20000 AFIX 0 C57A 1 0.595066 0.387708 0.250263 -21.00000 0.06598 0.05083 = 0.03890 -0.00227 -0.00375 -0.00974 AFIX 43 H57A 2 0.643292 0.344913 0.219971 -21.00000 -1.20000 AFIX 0 C58A 1 0.488436 0.384443 0.262670 -21.00000 0.06495 0.04863 = 0.03886 -0.00227 -0.00592 -0.01174 AFIX 43 H58A 2 0.462630 0.336456 0.245033 -21.00000 -1.20000 AFIX 0 C59A 1 0.415946 0.452452 0.301816 -21.00000 0.06235 0.04869 = 0.03274 0.00152 -0.00859 -0.00705 AFIX 43 H59A 2 0.340577 0.451797 0.308906 -21.00000 -1.20000 AFIX 0 C60A 1 0.455841 0.518889 0.329190 -21.00000 0.05914 0.04995 = 0.03043 0.00634 -0.01034 -0.00720 AFIX 43 H60A 2 0.407311 0.567427 0.351562 -21.00000 -1.20000 PART 0 HKLF 4 REM hsl1318twin4 in P-1, LaPIERRE/MEYER REM R1 = 0.0587 for 10886 Fo > 4sig(Fo) and 0.0758 for all 13688 data REM 776 parameters refined using 198 restraints END WGHT 0.0804 4.0867 REM Highest difference peak 2.901, deepest hole -2.374, 1-sigma level 0.273 Q1 1 0.8283 0.0549 0.0462 11.00000 0.05 2.90 Q2 1 0.7766 0.0416 0.0272 11.00000 0.05 2.79 Q3 1 0.9176 0.5800 0.4981 11.00000 0.05 2.76 Q4 1 0.3342 0.1107 0.5200 11.00000 0.05 2.75 Q5 1 0.3152 0.1595 0.4696 11.00000 0.05 2.70 Q6 1 0.2772 0.0436 0.4659 11.00000 0.05 2.68 Q7 1 0.8211 0.1584 0.0318 11.00000 0.05 2.67 Q8 1 0.8756 0.1633 0.0203 11.00000 0.05 2.62 Q9 1 0.3607 0.1615 0.4533 11.00000 0.05 2.56 Q10 1 0.4128 0.5832 0.9550 11.00000 0.05 2.52 Q11 1 0.3333 0.0587 0.4833 11.00000 0.05 2.49 Q12 1 0.8275 0.1278 0.0874 11.00000 0.05 2.43 Q13 1 0.4109 0.2136 0.5529 11.00000 0.05 2.24 Q14 1 0.9154 0.2193 -0.0039 11.00000 0.05 2.07 Q15 1 0.3349 0.0457 0.4187 11.00000 0.05 1.74 Q16 1 0.8943 0.0530 0.0399 11.00000 0.05 1.56 Q17 1 1.0021 0.2934 0.5004 11.00000 0.05 1.46 Q18 1 0.2353 0.1731 0.4989 11.00000 0.05 1.43 Q19 1 0.3377 0.1647 0.4079 11.00000 0.05 1.43 Q20 1 0.1595 0.2641 0.4832 11.00000 0.05 1.37 ; _cod_data_source_file c3cc49452g2.cif _cod_data_source_block hsl1318 _cod_original_sg_symbol_Hall -P1 _cod_original_sg_symbol_H-M P-1 _cod_database_code 7112184 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group U1 U 0.84058(2) 0.106191(19) 0.027691(17) 0.01528(10) Uani 1 1 d . . . Cl1 Cl 0.67403(17) 0.24351(14) 0.06980(12) 0.0226(4) Uani 1 1 d . . . Cl2 Cl 0.76096(16) -0.02234(14) 0.10500(12) 0.0216(4) Uani 1 1 d . . . Cl3 Cl 1.04787(15) 0.00350(13) 0.09643(11) 0.0187(4) Uani 1 1 d . . . N1 N 0.9719(6) 0.2136(5) 0.0300(4) 0.0217(16) Uani 1 1 d . . . N2 N 0.8531(6) 0.1364(5) 0.1935(4) 0.0209(16) Uani 1 1 d . . . N3 N 0.6764(5) 0.0861(5) -0.0709(4) 0.0191(15) Uani 1 1 d . . . N4 N 0.8188(6) 0.2119(5) -0.1141(4) 0.0221(16) Uani 1 1 d . . . C1 C 0.9395(9) 0.2944(7) 0.0547(6) 0.034(2) Uani 1 1 d . . . H1A H 0.8724 0.3089 0.0845 0.040 Uiso 1 1 calc R . . C2 C 0.9975(9) 0.3603(7) 0.0398(6) 0.034(2) Uani 1 1 d . . . H2A H 0.9695 0.4176 0.0564 0.041 Uiso 1 1 calc R . . C3 C 1.0985(10) 0.3357(8) -0.0007(6) 0.043(3) Uani 1 1 d . . . H3A H 1.1434 0.3759 -0.0092 0.051 Uiso 1 1 calc R . . C4 C 1.1335(8) 0.2531(7) -0.0285(6) 0.030(2) Uani 1 1 d . . . H4A H 1.1995 0.2365 -0.0594 0.036 Uiso 1 1 calc R . . C5 C 1.0685(8) 0.1958(7) -0.0095(5) 0.029(2) Uani 1 1 d . . . H5A H 1.0949 0.1382 -0.0260 0.035 Uiso 1 1 calc R . . C6 C 0.9396(7) 0.1574(6) 0.2296(5) 0.026(2) Uani 1 1 d . . . H6A H 1.0020 0.1605 0.1966 0.032 Uiso 1 1 calc R . . C7 C 0.9415(8) 0.1747(6) 0.3125(5) 0.025(2) Uani 1 1 d . . . H7A H 1.0035 0.1903 0.3357 0.030 Uiso 1 1 calc R . . C8 C 0.8525(8) 0.1690(6) 0.3607(5) 0.031(2) Uani 1 1 d . . . H8A H 0.8525 0.1794 0.4182 0.037 Uiso 1 1 calc R . . C9 C 0.7643(8) 0.1483(6) 0.3251(5) 0.028(2) Uani 1 1 d . . . H9A H 0.7011 0.1452 0.3572 0.034 Uiso 1 1 calc R . . C10 C 0.7676(7) 0.1318(6) 0.2414(5) 0.025(2) Uani 1 1 d . . . H10A H 0.7060 0.1165 0.2172 0.030 Uiso 1 1 calc R . . C11 C 0.5759(7) 0.0893(6) -0.0364(5) 0.0220(19) Uani 1 1 d . . . H11A H 0.5677 0.0980 0.0213 0.026 Uiso 1 1 calc R . . C12 C 0.4872(7) 0.0809(6) -0.0796(5) 0.0244(19) Uani 1 1 d . . . H12A H 0.4185 0.0852 -0.0525 0.029 Uiso 1 1 calc R . . C13 C 0.4962(7) 0.0661(6) -0.1631(5) 0.0240(19) Uani 1 1 d . . . H13A H 0.4352 0.0581 -0.1940 0.029 Uiso 1 1 calc R . . C14 C 0.5974(7) 0.0632(6) -0.2004(5) 0.0228(19) Uani 1 1 d . . . H14A H 0.6073 0.0543 -0.2580 0.027 Uiso 1 1 calc R . . C15 C 0.6826(7) 0.0735(6) -0.1521(5) 0.0244(19) Uani 1 1 d . . . H15A H 0.7514 0.0715 -0.1783 0.029 Uiso 1 1 calc R . . C16 C 0.7225(8) 0.2675(6) -0.1337(5) 0.028(2) Uani 1 1 d . . . H16A H 0.6632 0.2701 -0.0960 0.034 Uiso 1 1 calc R . . C17 C 0.7034(9) 0.3203(7) -0.2031(6) 0.035(2) Uani 1 1 d . . . H17A H 0.6334 0.3575 -0.2132 0.042 Uiso 1 1 calc R . . C18 C 0.7890(10) 0.3179(7) -0.2582(6) 0.041(3) Uani 1 1 d . . . H18A H 0.7785 0.3530 -0.3075 0.050 Uiso 1 1 calc R . . C19 C 0.8893(9) 0.2643(7) -0.2411(6) 0.037(2) Uani 1 1 d . . . H19A H 0.9501 0.2629 -0.2771 0.045 Uiso 1 1 calc R . . C20 C 0.8995(8) 0.2126(6) -0.1700(5) 0.024(2) Uani 1 1 d . . . H20A H 0.9687 0.1745 -0.1596 0.029 Uiso 1 1 calc R . . U2 U 0.34026(2) 0.106985(19) 0.467148(17) 0.01564(10) Uani 1 1 d . . . Cl4 Cl 0.17092(17) 0.24368(14) 0.41819(12) 0.0227(4) Uani 1 1 d . . . Cl5 Cl 0.26489(17) -0.02338(15) 0.39921(12) 0.0244(5) Uani 1 1 d . . . Cl6 Cl 0.54997(16) 0.00744(13) 0.40381(11) 0.0193(4) Uani 1 1 d . . . N5 N 0.4710(6) 0.2197(5) 0.4618(4) 0.0272(18) Uani 1 1 d . . . N6 N 0.3517(6) 0.1392(5) 0.2996(4) 0.0210(16) Uani 1 1 d . . . N7 N 0.1742(5) 0.0847(5) 0.5676(4) 0.0188(15) Uani 1 1 d . . . N8 N 0.3198(6) 0.2076(4) 0.6032(4) 0.0191(15) Uani 1 1 d . . . C21 C 0.4246(10) 0.3056(8) 0.4575(7) 0.043(3) Uani 1 1 d . . . H21A H 0.3533 0.3242 0.4340 0.051 Uiso 1 1 calc R . . C22 C 0.4768(11) 0.3682(7) 0.4862(7) 0.045(3) Uani 1 1 d . . . H22A H 0.4426 0.4277 0.4810 0.054 Uiso 1 1 calc R . . C23 C 0.5798(10) 0.3407(8) 0.5222(7) 0.045(3) Uani 1 1 d . . . H23A H 0.6160 0.3809 0.5447 0.055 Uiso 1 1 calc R . . C24 C 0.6280(9) 0.2554(8) 0.5247(6) 0.040(3) Uani 1 1 d . . . H24A H 0.7002 0.2347 0.5459 0.048 Uiso 1 1 calc R . . C25 C 0.5682(8) 0.1992(7) 0.4952(6) 0.029(2) Uani 1 1 d . . . H25A H 0.6019 0.1395 0.5000 0.035 Uiso 1 1 calc R . . C26 C 0.4376(8) 0.1604(6) 0.2620(5) 0.025(2) Uani 1 1 d . . . H26A H 0.5000 0.1623 0.2944 0.031 Uiso 1 1 calc R . . C27 C 0.4404(8) 0.1799(7) 0.1779(6) 0.033(2) Uani 1 1 d . . . H27A H 0.5021 0.1968 0.1535 0.040 Uiso 1 1 calc R . . C28 C 0.3525(8) 0.1743(7) 0.1308(5) 0.031(2) Uani 1 1 d . . . H28A H 0.3517 0.1878 0.0730 0.038 Uiso 1 1 calc R . . C29 C 0.2649(8) 0.1490(7) 0.1676(6) 0.033(2) Uani 1 1 d . . . H29A H 0.2039 0.1430 0.1356 0.039 Uiso 1 1 calc R . . C30 C 0.2671(7) 0.1324(6) 0.2522(5) 0.0210(18) Uani 1 1 d . . . H30A H 0.2062 0.1154 0.2777 0.025 Uiso 1 1 calc R . . C31 C 0.0759(7) 0.0884(6) 0.5330(5) 0.0212(18) Uani 1 1 d . . . H31A H 0.0689 0.0978 0.4747 0.025 Uiso 1 1 calc R . . C32 C -0.0141(7) 0.0794(6) 0.5770(5) 0.0235(19) Uani 1 1 d . . . H32A H -0.0815 0.0812 0.5494 0.028 Uiso 1 1 calc R . . C33 C -0.0072(7) 0.0676(5) 0.6623(5) 0.0212(18) Uani 1 1 d . . . H33A H -0.0694 0.0614 0.6942 0.025 Uiso 1 1 calc R . . C34 C 0.0934(7) 0.0651(6) 0.6999(5) 0.0222(19) Uani 1 1 d . . . H34A H 0.1019 0.0577 0.7583 0.027 Uiso 1 1 calc R . . C35 C 0.1795(7) 0.0738(6) 0.6501(5) 0.0221(19) Uani 1 1 d . . . H35A H 0.2480 0.0719 0.6759 0.027 Uiso 1 1 calc R . . C36 C 0.2266(8) 0.2657(6) 0.6179(5) 0.028(2) Uani 1 1 d . . . H36A H 0.1683 0.2722 0.5791 0.033 Uiso 1 1 calc R . . C37 C 0.2102(9) 0.3160(7) 0.6851(5) 0.033(2) Uani 1 1 d . . . H37A H 0.1408 0.3536 0.6944 0.039 Uiso 1 1 calc R . . C38 C 0.2961(10) 0.3116(7) 0.7395(6) 0.043(3) Uani 1 1 d . . . H38A H 0.2880 0.3477 0.7856 0.052 Uiso 1 1 calc R . . C39 C 0.3945(9) 0.2532(7) 0.7250(6) 0.036(2) Uani 1 1 d . . . H39A H 0.4553 0.2475 0.7612 0.043 Uiso 1 1 calc R . . C40 C 0.4010(8) 0.2041(6) 0.6569(5) 0.026(2) Uani 1 1 d . . . H40A H 0.4686 0.1644 0.6471 0.032 Uiso 1 1 calc R . . N9 N -0.0658(8) 0.4666(8) 0.2296(6) 0.051(3) Uani 1 1 d . . . C41 C 0.0089(12) 0.3960(8) 0.2530(6) 0.049(3) Uani 1 1 d . . . H41A H -0.0150 0.3516 0.2836 0.058 Uiso 1 1 calc R . . C42 C 0.1160(12) 0.3847(9) 0.2355(7) 0.059(4) Uani 1 1 d . . . H42A H 0.1669 0.3340 0.2543 0.070 Uiso 1 1 calc R . . C43 C 0.1514(11) 0.4475(11) 0.1897(7) 0.062(4) Uani 1 1 d . . . H43A H 0.2267 0.4404 0.1753 0.075 Uiso 1 1 calc R . . C44 C 0.0770(12) 0.5194(9) 0.1655(7) 0.056(4) Uani 1 1 d . . . H44A H 0.0994 0.5641 0.1343 0.067 Uiso 1 1 calc R . . C45 C -0.0312(12) 0.5272(8) 0.1867(7) 0.052(3) Uani 1 1 d . . . H45A H -0.0832 0.5781 0.1699 0.063 Uiso 1 1 calc R . . N10 N 0.3271(9) 0.4132(7) 0.9178(6) 0.051(3) Uani 1 1 d . . . C46 C 0.2899(10) 0.4937(8) 0.9326(6) 0.043(3) Uani 1 1 d . . . H46A H 0.2409 0.5273 0.8931 0.051 Uiso 1 1 calc R . . C47 C 0.3155(9) 0.5348(7) 1.0011(6) 0.036(2) Uani 1 1 d . . . H47A H 0.2853 0.5943 1.0078 0.043 Uiso 1 1 calc R . . C48 C 0.3860(9) 0.4868(8) 1.0593(7) 0.040(3) Uani 1 1 d . . . H48A H 0.4046 0.5120 1.1079 0.048 Uiso 1 1 calc R . . C49 C 0.4295(9) 0.3994(8) 1.0445(7) 0.043(3) Uani 1 1 d . . . H49A H 0.4801 0.3651 1.0825 0.052 Uiso 1 1 calc R . . C50 C 0.3981(10) 0.3628(7) 0.9736(7) 0.044(3) Uani 1 1 d . . . H50A H 0.4259 0.3034 0.9643 0.053 Uiso 1 1 calc R . . N11 N 0.9493(8) 0.3744(7) 0.5843(5) 0.052(3) Uani 1 1 d D . . C51 C 0.9120(9) 0.3458(7) 0.5176(6) 0.039(3) Uani 1 1 d D . . H51A H 0.9318 0.2856 0.5097 0.047 Uiso 1 1 calc R . . C52 C 0.8474(10) 0.3958(8) 0.4592(7) 0.049(3) Uani 1 1 d D . . H52A H 0.8222 0.3703 0.4131 0.059 Uiso 1 1 calc R . . C53 C 0.8188(10) 0.4828(9) 0.4671(7) 0.056(4) Uani 1 1 d D . . H53A H 0.7744 0.5196 0.4270 0.067 Uiso 1 1 calc R . . C54 C 0.8583(10) 0.5155(8) 0.5374(7) 0.052(3) Uani 1 1 d D . . H54A H 0.8405 0.5755 0.5464 0.062 Uiso 1 1 calc R . . C55 C 0.9230(10) 0.4593(8) 0.5929(7) 0.047(3) Uani 1 1 d D . . H55A H 0.9503 0.4821 0.6396 0.056 Uiso 1 1 calc R . . N12 N 0.5599(17) 0.5245(12) 0.3000(12) 0.056(3) Uani 0.561(17) 1 d PDU A 1 C56 C 0.6537(18) 0.4707(14) 0.2785(19) 0.052(3) Uani 0.561(17) 1 d PDU A 1 H56 H 0.7195 0.4910 0.2765 0.062 Uiso 0.561(17) 1 calc PR A 1 C57 C 0.6575(18) 0.3874(13) 0.2594(13) 0.051(3) Uani 0.561(17) 1 d PDU A 1 H57 H 0.7255 0.3485 0.2486 0.061 Uiso 0.561(17) 1 calc PR A 1 C58 C 0.5600(18) 0.3617(13) 0.2563(13) 0.047(3) Uani 0.561(17) 1 d PDU A 1 H58 H 0.5586 0.3055 0.2397 0.057 Uiso 0.561(17) 1 calc PR A 1 C59 C 0.4625(17) 0.4197(14) 0.2781(14) 0.051(3) Uani 0.561(17) 1 d PDU A 1 H59 H 0.3944 0.4030 0.2751 0.061 Uiso 0.561(17) 1 calc PR A 1 C60 C 0.4648(18) 0.4999(14) 0.3037(14) 0.050(3) Uani 0.561(17) 1 d PDU A 1 H60 H 0.4002 0.5372 0.3236 0.060 Uiso 0.561(17) 1 calc PR A 1 N12A N 0.563(2) 0.5157(16) 0.3245(15) 0.056(3) Uani 0.439(17) 1 d PDU A 2 C56A C 0.631(2) 0.4546(19) 0.283(2) 0.053(3) Uani 0.439(17) 1 d PDU A 2 H56A H 0.7058 0.4576 0.2754 0.064 Uiso 0.439(17) 1 calc PR A 2 C57A C 0.595(2) 0.3877(17) 0.2503(18) 0.052(3) Uani 0.439(17) 1 d PDU A 2 H57A H 0.6433 0.3449 0.2200 0.063 Uiso 0.439(17) 1 calc PR A 2 C58A C 0.488(2) 0.3844(17) 0.2627(17) 0.051(4) Uani 0.439(17) 1 d PDU A 2 H58A H 0.4626 0.3365 0.2450 0.061 Uiso 0.439(17) 1 calc PR A 2 C59A C 0.416(2) 0.4525(17) 0.3018(16) 0.049(4) Uani 0.439(17) 1 d PDU A 2 H59A H 0.3406 0.4518 0.3089 0.059 Uiso 0.439(17) 1 calc PR A 2 C60A C 0.456(2) 0.5189(16) 0.3292(17) 0.047(4) Uani 0.439(17) 1 d PDU A 2 H60A H 0.4073 0.5674 0.3516 0.057 Uiso 0.439(17) 1 calc PR A 2 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 U1 0.01000(16) 0.01898(18) 0.01685(16) -0.00060(12) -0.00114(11) -0.00322(12) Cl1 0.0188(10) 0.0243(11) 0.0227(10) -0.0013(8) 0.0011(8) -0.0005(9) Cl2 0.0173(10) 0.0301(12) 0.0197(10) 0.0035(8) -0.0040(7) -0.0106(9) Cl3 0.0116(9) 0.0249(11) 0.0187(9) -0.0028(8) -0.0018(7) -0.0018(8) N1 0.027(4) 0.020(4) 0.017(3) -0.002(3) 0.002(3) -0.004(3) N2 0.022(4) 0.033(4) 0.007(3) -0.004(3) 0.000(3) -0.005(3) N3 0.015(3) 0.031(4) 0.014(3) 0.001(3) 0.000(3) -0.010(3) N4 0.025(4) 0.025(4) 0.019(4) -0.001(3) -0.001(3) -0.011(3) C1 0.034(6) 0.051(7) 0.021(5) 0.003(4) -0.003(4) -0.020(5) C2 0.043(6) 0.021(5) 0.043(6) -0.003(4) 0.001(5) -0.015(5) C3 0.050(7) 0.053(7) 0.035(6) 0.005(5) -0.005(5) -0.035(6) C4 0.022(5) 0.038(6) 0.030(5) 0.004(4) 0.000(4) -0.009(4) C5 0.032(5) 0.037(6) 0.020(4) 0.003(4) -0.002(4) -0.009(4) C6 0.018(4) 0.040(6) 0.021(4) -0.003(4) -0.002(3) -0.006(4) C7 0.026(5) 0.025(5) 0.025(5) 0.000(4) -0.005(4) -0.007(4) C8 0.038(6) 0.036(6) 0.016(4) -0.006(4) -0.004(4) -0.002(5) C9 0.024(5) 0.033(6) 0.027(5) -0.002(4) -0.002(4) -0.005(4) C10 0.016(4) 0.037(6) 0.022(4) 0.000(4) -0.001(3) -0.008(4) C11 0.014(4) 0.035(5) 0.019(4) 0.000(4) 0.002(3) -0.010(4) C12 0.015(4) 0.030(5) 0.030(5) 0.002(4) 0.003(3) -0.008(4) C13 0.017(4) 0.028(5) 0.029(5) 0.000(4) -0.005(3) -0.009(4) C14 0.024(5) 0.022(5) 0.023(4) -0.007(4) -0.005(3) -0.005(4) C15 0.019(4) 0.028(5) 0.025(5) -0.004(4) 0.003(3) -0.002(4) C16 0.042(6) 0.022(5) 0.017(4) 0.003(4) -0.003(4) -0.002(4) C17 0.037(6) 0.036(6) 0.028(5) -0.002(4) -0.011(4) 0.001(5) C18 0.064(8) 0.040(6) 0.024(5) 0.001(4) -0.004(5) -0.021(6) C19 0.048(7) 0.042(6) 0.026(5) -0.005(4) 0.010(5) -0.021(5) C20 0.030(5) 0.033(5) 0.013(4) -0.003(4) -0.004(3) -0.014(4) U2 0.01124(16) 0.02001(18) 0.01632(16) -0.00167(12) 0.00007(11) -0.00474(12) Cl4 0.0209(10) 0.0237(11) 0.0223(10) 0.0000(8) -0.0036(8) -0.0027(9) Cl5 0.0204(10) 0.0331(13) 0.0232(10) -0.0076(9) 0.0036(8) -0.0127(9) Cl6 0.0143(9) 0.0246(11) 0.0185(9) -0.0004(8) 0.0006(7) -0.0035(8) N5 0.030(4) 0.039(5) 0.020(4) -0.004(3) -0.004(3) -0.023(4) N6 0.023(4) 0.027(4) 0.012(3) 0.005(3) 0.002(3) -0.006(3) N7 0.013(3) 0.026(4) 0.017(3) 0.001(3) -0.001(3) -0.006(3) N8 0.026(4) 0.017(4) 0.016(3) 0.004(3) -0.002(3) -0.009(3) C21 0.043(7) 0.045(7) 0.040(6) 0.000(5) 0.003(5) -0.011(5) C22 0.066(8) 0.025(6) 0.048(7) -0.001(5) 0.011(6) -0.020(6) C23 0.050(7) 0.048(7) 0.048(7) -0.016(5) 0.011(5) -0.028(6) C24 0.026(5) 0.058(8) 0.041(6) -0.019(5) -0.005(4) -0.018(5) C25 0.027(5) 0.031(5) 0.029(5) -0.003(4) 0.004(4) -0.009(4) C26 0.024(5) 0.030(5) 0.024(5) -0.005(4) 0.001(4) -0.010(4) C27 0.030(5) 0.043(6) 0.027(5) 0.002(4) 0.009(4) -0.011(5) C28 0.032(5) 0.048(6) 0.015(4) 0.002(4) 0.005(4) -0.011(5) C29 0.026(5) 0.049(7) 0.025(5) -0.002(4) -0.005(4) -0.012(5) C30 0.018(4) 0.026(5) 0.019(4) -0.002(3) -0.003(3) -0.004(4) C31 0.021(4) 0.026(5) 0.018(4) -0.007(3) -0.003(3) -0.009(4) C32 0.024(5) 0.021(5) 0.026(5) 0.001(4) 0.000(4) -0.007(4) C33 0.020(4) 0.019(5) 0.026(4) 0.000(3) 0.003(3) -0.006(4) C34 0.024(5) 0.028(5) 0.015(4) -0.002(3) 0.003(3) -0.008(4) C35 0.014(4) 0.022(5) 0.030(5) -0.002(4) -0.006(3) 0.000(4) C36 0.032(5) 0.029(5) 0.023(5) -0.006(4) 0.001(4) -0.009(4) C37 0.040(6) 0.036(6) 0.023(5) -0.003(4) -0.002(4) -0.008(5) C38 0.071(8) 0.038(6) 0.022(5) -0.008(4) -0.006(5) -0.013(6) C39 0.046(6) 0.028(6) 0.037(6) 0.000(4) -0.012(5) -0.013(5) C40 0.032(5) 0.027(5) 0.025(5) 0.001(4) -0.002(4) -0.017(4) N9 0.044(6) 0.073(8) 0.035(5) -0.005(5) 0.005(4) -0.010(6) C41 0.074(9) 0.049(8) 0.030(6) -0.002(5) 0.002(6) -0.028(7) C42 0.073(10) 0.056(9) 0.033(6) 0.004(6) -0.011(6) 0.013(7) C43 0.039(7) 0.124(14) 0.032(6) 0.003(7) -0.007(5) -0.034(8) C44 0.082(10) 0.064(9) 0.036(6) 0.005(6) -0.015(6) -0.047(8) C45 0.077(10) 0.035(7) 0.033(6) -0.013(5) -0.002(6) 0.013(6) N10 0.058(7) 0.054(7) 0.047(6) -0.012(5) 0.000(5) -0.021(6) C46 0.045(7) 0.051(8) 0.031(6) 0.000(5) 0.000(5) -0.008(6) C47 0.039(6) 0.029(6) 0.041(6) 0.004(4) -0.001(5) -0.013(5) C48 0.027(6) 0.044(7) 0.047(7) 0.003(5) -0.008(5) -0.005(5) C49 0.026(6) 0.066(8) 0.038(6) 0.005(5) -0.005(4) -0.012(6) C50 0.060(8) 0.023(6) 0.054(7) -0.001(5) 0.009(6) -0.018(5) N11 0.054(7) 0.063(7) 0.038(5) 0.010(5) -0.003(5) -0.016(6) C51 0.037(6) 0.033(6) 0.050(7) -0.002(5) 0.002(5) -0.015(5) C52 0.058(8) 0.056(8) 0.031(6) -0.004(5) 0.000(5) -0.009(6) C53 0.043(7) 0.071(10) 0.055(8) 0.021(7) -0.013(6) -0.018(7) C54 0.058(8) 0.050(8) 0.057(8) -0.007(6) 0.005(6) -0.031(7) C55 0.053(7) 0.052(8) 0.035(6) -0.013(5) 0.004(5) -0.011(6) N12 0.069(6) 0.057(6) 0.038(6) 0.009(5) -0.009(6) -0.008(5) C56 0.065(7) 0.052(7) 0.035(6) 0.002(6) -0.003(6) -0.008(6) C57 0.064(7) 0.049(7) 0.038(6) -0.002(5) -0.002(6) -0.010(6) C58 0.060(8) 0.047(7) 0.037(6) -0.003(5) -0.002(6) -0.018(6) C59 0.061(7) 0.052(7) 0.038(6) 0.003(5) -0.006(6) -0.012(6) C60 0.059(6) 0.052(6) 0.037(6) 0.008(5) -0.010(6) -0.008(5) N12A 0.069(6) 0.057(6) 0.037(6) 0.009(5) -0.007(6) -0.005(5) C56A 0.067(7) 0.053(7) 0.037(6) 0.002(6) -0.004(6) -0.007(6) C57A 0.066(7) 0.051(7) 0.039(6) -0.002(5) -0.004(6) -0.010(6) C58A 0.065(8) 0.049(7) 0.039(6) -0.002(6) -0.006(6) -0.012(7) C59A 0.062(7) 0.049(7) 0.033(6) 0.002(6) -0.009(6) -0.007(6) C60A 0.059(7) 0.050(7) 0.030(7) 0.006(6) -0.010(6) -0.007(6) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -9.6767 9.6646 '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 N1 U1 N3 135.2(2) . . N1 U1 Cl2 148.95(15) . . N3 U1 Cl2 75.55(15) . . N1 U1 N2 76.9(2) . . N3 U1 N2 133.4(2) . . Cl2 U1 N2 76.05(16) . . N1 U1 Cl1 86.58(16) . . N3 U1 Cl1 78.46(16) . . Cl2 U1 Cl1 98.23(6) . . N2 U1 Cl1 70.03(16) . . N1 U1 N4 68.2(2) . . N3 U1 N4 67.3(2) . . Cl2 U1 N4 142.80(15) . . N2 U1 N4 133.2(2) . . Cl1 U1 N4 77.43(16) . . N1 U1 Cl3 98.13(16) . 2_755 N3 U1 Cl3 76.74(15) . 2_755 Cl2 U1 Cl3 93.31(6) . 2_755 N2 U1 Cl3 140.93(15) . 2_755 Cl1 U1 Cl3 149.00(6) . 2_755 N4 U1 Cl3 76.04(16) . 2_755 N1 U1 Cl3 75.25(16) . . N3 U1 Cl3 138.90(16) . . Cl2 U1 Cl3 81.44(6) . . N2 U1 Cl3 70.23(15) . . Cl1 U1 Cl3 139.05(6) . . N4 U1 Cl3 125.85(16) . . Cl3 U1 Cl3 71.05(6) 2_755 . U1 Cl3 U1 108.95(6) 2_755 . C1 N1 C5 115.2(8) . . C1 N1 U1 123.1(6) . . C5 N1 U1 120.4(6) . . C10 N2 C6 117.3(7) . . C10 N2 U1 118.3(5) . . C6 N2 U1 124.4(5) . . C15 N3 C11 115.3(7) . . C15 N3 U1 126.5(5) . . C11 N3 U1 118.3(5) . . C20 N4 C16 113.8(8) . . C20 N4 U1 124.7(6) . . C16 N4 U1 121.6(6) . . N1 C1 C2 125.1(9) . . N1 C1 H1A 117.4 . . C2 C1 H1A 117.4 . . C3 C2 C1 115.9(10) . . C3 C2 H2A 122.1 . . C1 C2 H2A 122.1 . . C4 C3 C2 120.5(10) . . C4 C3 H3A 119.8 . . C2 C3 H3A 119.8 . . C3 C4 C5 117.1(9) . . C3 C4 H4A 121.4 . . C5 C4 H4A 121.4 . . N1 C5 C4 126.1(10) . . N1 C5 H5A 116.9 . . C4 C5 H5A 116.9 . . N2 C6 C7 122.8(8) . . N2 C6 H6A 118.6 . . C7 C6 H6A 118.6 . . C8 C7 C6 118.9(9) . . C8 C7 H7A 120.5 . . C6 C7 H7A 120.5 . . C9 C8 C7 119.0(8) . . C9 C8 H8A 120.5 . . C7 C8 H8A 120.5 . . C8 C9 C10 119.2(9) . . C8 C9 H9A 120.4 . . C10 C9 H9A 120.4 . . N2 C10 C9 122.9(8) . . N2 C10 H10A 118.6 . . C9 C10 H10A 118.6 . . C12 C11 N3 123.7(8) . . C12 C11 H11A 118.2 . . N3 C11 H11A 118.2 . . C11 C12 C13 120.0(8) . . C11 C12 H12A 120.0 . . C13 C12 H12A 120.0 . . C12 C13 C14 117.7(8) . . C12 C13 H13A 121.1 . . C14 C13 H13A 121.1 . . C15 C14 C13 118.3(8) . . C15 C14 H14A 120.8 . . C13 C14 H14A 120.8 . . N3 C15 C14 124.9(8) . . N3 C15 H15A 117.5 . . C14 C15 H15A 117.5 . . N4 C16 C17 125.6(9) . . N4 C16 H16A 117.2 . . C17 C16 H16A 117.2 . . C16 C17 C18 117.9(10) . . C16 C17 H17A 121.1 . . C18 C17 H17A 121.1 . . C19 C18 C17 119.4(10) . . C19 C18 H18A 120.3 . . C17 C18 H18A 120.3 . . C18 C19 C20 118.1(10) . . C18 C19 H19A 120.9 . . C20 C19 H19A 120.9 . . N4 C20 C19 125.2(9) . . N4 C20 H20A 117.4 . . C19 C20 H20A 117.4 . . N5 U2 N7 133.6(2) . . N5 U2 Cl5 150.72(16) . . N7 U2 Cl5 75.43(16) . . N5 U2 N6 78.9(2) . . N7 U2 N6 132.5(2) . . Cl5 U2 N6 76.11(16) . . N5 U2 N8 66.5(2) . . N7 U2 N8 67.7(2) . . Cl5 U2 N8 142.80(15) . . N6 U2 N8 134.2(2) . . N5 U2 Cl4 86.82(18) . . N7 U2 Cl4 77.66(15) . . Cl5 U2 Cl4 98.70(7) . . N6 U2 Cl4 70.03(16) . . N8 U2 Cl4 78.63(15) . . N5 U2 Cl6 98.73(17) . 2_656 N7 U2 Cl6 76.66(15) . 2_656 Cl5 U2 Cl6 91.15(6) . 2_656 N6 U2 Cl6 140.84(16) . 2_656 N8 U2 Cl6 75.98(15) . 2_656 Cl4 U2 Cl6 149.13(6) . 2_656 N5 U2 Cl6 76.00(18) . . N7 U2 Cl6 139.40(16) . . Cl5 U2 Cl6 81.46(6) . . N6 U2 Cl6 70.70(15) . . N8 U2 Cl6 124.46(15) . . Cl4 U2 Cl6 139.41(6) . . Cl6 U2 Cl6 70.85(6) 2_656 . U2 Cl6 U2 109.15(6) 2_656 . C25 N5 C21 114.8(9) . . C25 N5 U2 120.3(7) . . C21 N5 U2 119.2(7) . . C26 N6 C30 117.5(7) . . C26 N6 U2 123.9(6) . . C30 N6 U2 118.7(5) . . C35 N7 C31 116.3(7) . . C35 N7 U2 125.8(5) . . C31 N7 U2 117.8(5) . . C40 N8 C36 115.8(8) . . C40 N8 U2 123.1(6) . . C36 N8 U2 121.1(5) . . N5 C21 C22 123.3(11) . . N5 C21 H21A 118.4 . . C22 C21 H21A 118.4 . . C23 C22 C21 118.2(11) . . C23 C22 H22A 120.9 . . C21 C22 H22A 120.9 . . C24 C23 C22 118.9(10) . . C24 C23 H23A 120.5 . . C22 C23 H23A 120.5 . . C23 C24 C25 117.9(10) . . C23 C24 H24A 121.1 . . C25 C24 H24A 121.1 . . N5 C25 C24 126.8(10) . . N5 C25 H25A 116.6 . . C24 C25 H25A 116.6 . . N6 C26 C27 123.2(8) . . N6 C26 H26A 118.4 . . C27 C26 H26A 118.4 . . C28 C27 C26 118.4(9) . . C28 C27 H27A 120.8 . . C26 C27 H27A 120.8 . . C27 C28 C29 119.4(8) . . C27 C28 H28A 120.3 . . C29 C28 H28A 120.3 . . C28 C29 C30 118.8(8) . . C28 C29 H29A 120.6 . . C30 C29 H29A 120.6 . . N6 C30 C29 122.6(8) . . N6 C30 H30A 118.7 . . C29 C30 H30A 118.7 . . N7 C31 C32 123.4(8) . . N7 C31 H31A 118.3 . . C32 C31 H31A 118.3 . . C31 C32 C33 119.7(8) . . C31 C32 H32A 120.2 . . C33 C32 H32A 120.2 . . C32 C33 C34 118.1(8) . . C32 C33 H33A 121.0 . . C34 C33 H33A 121.0 . . C35 C34 C33 117.8(8) . . C35 C34 H34A 121.1 . . C33 C34 H34A 121.1 . . N7 C35 C34 124.8(8) . . N7 C35 H35A 117.6 . . C34 C35 H35A 117.6 . . N8 C36 C37 124.0(9) . . N8 C36 H36A 118.0 . . C37 C36 H36A 118.0 . . C36 C37 C38 118.9(10) . . C36 C37 H37A 120.5 . . C38 C37 H37A 120.5 . . C37 C38 C39 118.3(9) . . C37 C38 H38A 120.8 . . C39 C38 H38A 120.8 . . C40 C39 C38 117.8(10) . . C40 C39 H39A 121.1 . . C38 C39 H39A 121.1 . . N8 C40 C39 125.0(9) . . N8 C40 H40A 117.5 . . C39 C40 H40A 117.5 . . C45 N9 C41 117.7(11) . . N9 C41 C42 123.1(12) . . N9 C41 H41A 118.5 . . C42 C41 H41A 118.5 . . C41 C42 C43 119.0(12) . . C41 C42 H42A 120.5 . . C43 C42 H42A 120.5 . . C44 C43 C42 118.7(12) . . C44 C43 H43A 120.6 . . C42 C43 H43A 120.6 . . C43 C44 C45 119.1(12) . . C43 C44 H44A 120.4 . . C45 C44 H44A 120.4 . . N9 C45 C44 122.4(12) . . N9 C45 H45A 118.8 . . C44 C45 H45A 118.8 . . C46 N10 C50 118.8(10) . . N10 C46 C47 125.4(11) . . N10 C46 H46A 117.3 . . C47 C46 H46A 117.3 . . C48 C47 C46 118.1(11) . . C48 C47 H47A 120.9 . . C46 C47 H47A 120.9 . . C47 C48 C49 117.9(11) . . C47 C48 H48A 121.0 . . C49 C48 H48A 121.0 . . C48 C49 C50 120.1(10) . . C48 C49 H49A 120.0 . . C50 C49 H49A 120.0 . . N10 C50 C49 119.7(11) . . N10 C50 H50A 120.2 . . C49 C50 H50A 120.2 . . C51 N11 C55 116.4(9) . . N11 C51 C52 125.0(11) . . N11 C51 H51A 117.5 . . C52 C51 H51A 117.5 . . C51 C52 C53 119.5(11) . . C51 C52 H52A 120.3 . . C53 C52 H52A 120.3 . . C52 C53 C54 116.8(11) . . C52 C53 H53A 121.6 . . C54 C53 H53A 121.6 . . C55 C54 C53 119.0(11) . . C55 C54 H54A 120.5 . . C53 C54 H54A 120.5 . . N11 C55 C54 123.2(10) . . N11 C55 H55A 118.4 . . C54 C55 H55A 118.4 . . C60 N12 C56 121.8(17) . . N12 C56 C57 121.9(18) . . N12 C56 H56 119.1 . . C57 C56 H56 119.1 . . C56 C57 C58 117.9(18) . . C56 C57 H57 121.1 . . C58 C57 H57 121.1 . . C57 C58 C59 119.0(17) . . C57 C58 H58 120.5 . . C59 C58 H58 120.5 . . C60 C59 C58 120.5(18) . . C60 C59 H59 119.7 . . C58 C59 H59 119.7 . . N12 C60 C59 118.5(17) . . N12 C60 H60 120.7 . . C59 C60 H60 120.7 . . C60A N12A C56A 121.4(19) . . N12A C56A C57A 121(2) . . N12A C56A H56A 119.5 . . C57A C56A H56A 119.5 . . C58A C57A C56A 118(2) . . C58A C57A H57A 120.9 . . C56A C57A H57A 120.9 . . C57A C58A C59A 120(2) . . C57A C58A H58A 120.0 . . C59A C58A H58A 120.0 . . C60A C59A C58A 118.9(19) . . C60A C59A H59A 120.6 . . C58A C59A H59A 120.6 . . N12A C60A C59A 119.8(19) . . N12A C60A H60A 120.1 . . C59A C60A H60A 120.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 U1 N1 2.631(8) . U1 N3 2.693(7) . U1 Cl2 2.734(2) . U1 N2 2.754(6) . U1 Cl1 2.759(2) . U1 N4 2.772(7) . U1 Cl3 2.8533(19) 2_755 U1 Cl3 2.9346(19) . Cl3 U1 2.8533(19) 2_755 N1 C1 1.336(13) . N1 C5 1.338(12) . N2 C10 1.327(11) . N2 C6 1.345(11) . N3 C15 1.333(10) . N3 C11 1.360(10) . N4 C20 1.350(11) . N4 C16 1.355(12) . C1 C2 1.419(14) . C1 H1A 0.9500 . C2 C3 1.398(15) . C2 H2A 0.9500 . C3 C4 1.382(15) . C3 H3A 0.9500 . C4 C5 1.379(14) . C4 H4A 0.9500 . C5 H5A 0.9500 . C6 C7 1.379(12) . C6 H6A 0.9500 . C7 C8 1.371(13) . C7 H7A 0.9500 . C8 C9 1.359(13) . C8 H8A 0.9500 . C9 C10 1.388(12) . C9 H9A 0.9500 . C10 H10A 0.9500 . C11 C12 1.351(12) . C11 H11A 0.9500 . C12 C13 1.378(12) . C12 H12A 0.9500 . C13 C14 1.388(12) . C13 H13A 0.9500 . C14 C15 1.369(12) . C14 H14A 0.9500 . C15 H15A 0.9500 . C16 C17 1.367(13) . C16 H16A 0.9500 . C17 C18 1.380(15) . C17 H17A 0.9500 . C18 C19 1.371(16) . C18 H18A 0.9500 . C19 C20 1.378(13) . C19 H19A 0.9500 . C20 H20A 0.9500 . U2 N5 2.690(8) . U2 N7 2.703(7) . U2 Cl5 2.740(2) . U2 N6 2.746(6) . U2 N8 2.748(7) . U2 Cl4 2.768(2) . U2 Cl6 2.862(2) 2_656 U2 Cl6 2.9362(19) . Cl6 U2 2.862(2) 2_656 N5 C25 1.301(12) . N5 C21 1.361(14) . N6 C26 1.333(11) . N6 C30 1.337(11) . N7 C35 1.339(10) . N7 C31 1.342(10) . N8 C40 1.330(11) . N8 C36 1.340(11) . C21 C22 1.406(16) . C21 H21A 0.9500 . C22 C23 1.387(17) . C22 H22A 0.9500 . C23 C24 1.357(16) . C23 H23A 0.9500 . C24 C25 1.390(14) . C24 H24A 0.9500 . C25 H25A 0.9500 . C26 C27 1.385(12) . C26 H26A 0.9500 . C27 C28 1.363(14) . C27 H27A 0.9500 . C28 C29 1.373(13) . C28 H28A 0.9500 . C29 C30 1.383(12) . C29 H29A 0.9500 . C30 H30A 0.9500 . C31 C32 1.357(12) . C31 H31A 0.9500 . C32 C33 1.386(11) . C32 H32A 0.9500 . C33 C34 1.394(12) . C33 H33A 0.9500 . C34 C35 1.366(12) . C34 H34A 0.9500 . C35 H35A 0.9500 . C36 C37 1.361(13) . C36 H36A 0.9500 . C37 C38 1.381(14) . C37 H37A 0.9500 . C38 C39 1.387(15) . C38 H38A 0.9500 . C39 C40 1.367(13) . C39 H39A 0.9500 . C40 H40A 0.9500 . N9 C45 1.317(16) . N9 C41 1.335(16) . C41 C42 1.338(18) . C41 H41A 0.9500 . C42 C43 1.374(19) . C42 H42A 0.9500 . C43 C44 1.35(2) . C43 H43A 0.9500 . C44 C45 1.372(18) . C44 H44A 0.9500 . C45 H45A 0.9500 . N10 C46 1.293(15) . N10 C50 1.371(15) . C46 C47 1.385(15) . C46 H46A 0.9500 . C47 C48 1.379(14) . C47 H47A 0.9500 . C48 C49 1.406(17) . C48 H48A 0.9500 . C49 C50 1.405(16) . C49 H49A 0.9500 . C50 H50A 0.9500 . N11 C51 1.316(12) . N11 C55 1.333(13) . C51 C52 1.358(14) . C51 H51A 0.9500 . C52 C53 1.365(16) . C52 H52A 0.9500 . C53 C54 1.407(15) . C53 H53A 0.9500 . C54 C55 1.372(15) . C54 H54A 0.9500 . C55 H55A 0.9500 . N12 C60 1.333(17) . N12 C56 1.338(16) . C56 C57 1.367(18) . C56 H56 0.9500 . C57 C58 1.37(2) . C57 H57 0.9500 . C58 C59 1.40(2) . C58 H58 0.9500 . C59 C60 1.367(19) . C59 H59 0.9500 . C60 H60 0.9500 . N12A C60A 1.331(18) . N12A C56A 1.339(17) . C56A C57A 1.37(2) . C56A H56A 0.9500 . C57A C58A 1.36(2) . C57A H57A 0.9500 . C58A C59A 1.41(2) . C58A H58A 0.9500 . C59A C60A 1.36(2) . C59A H59A 0.9500 . C60A H60A 0.9500 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 N1 U1 Cl3 U1 -104.18(16) . 2_755 N3 U1 Cl3 U1 40.3(2) . 2_755 Cl2 U1 Cl3 U1 96.51(7) . 2_755 N2 U1 Cl3 U1 174.68(18) . 2_755 Cl1 U1 Cl3 U1 -170.77(7) . 2_755 N4 U1 Cl3 U1 -55.8(2) . 2_755 Cl3 U1 Cl3 U1 0.0 2_755 2_755 N3 U1 N1 C1 75.9(7) . . Cl2 U1 N1 C1 -94.3(7) . . N2 U1 N1 C1 -64.3(7) . . Cl1 U1 N1 C1 6.0(6) . . N4 U1 N1 C1 83.9(7) . . Cl3 U1 N1 C1 155.2(6) 2_755 . Cl3 U1 N1 C1 -136.9(7) . . N3 U1 N1 C5 -90.2(7) . . Cl2 U1 N1 C5 99.6(6) . . N2 U1 N1 C5 129.6(7) . . Cl1 U1 N1 C5 -160.1(6) . . N4 U1 N1 C5 -82.3(6) . . Cl3 U1 N1 C5 -10.9(6) 2_755 . Cl3 U1 N1 C5 57.0(6) . . N1 U1 N2 C10 150.6(7) . . N3 U1 N2 C10 9.1(8) . . Cl2 U1 N2 C10 -44.8(6) . . Cl1 U1 N2 C10 59.5(6) . . N4 U1 N2 C10 108.3(7) . . Cl3 U1 N2 C10 -122.6(6) 2_755 . Cl3 U1 N2 C10 -130.6(7) . . N1 U1 N2 C6 -28.0(7) . . N3 U1 N2 C6 -169.6(7) . . Cl2 U1 N2 C6 136.5(7) . . Cl1 U1 N2 C6 -119.1(7) . . N4 U1 N2 C6 -70.3(8) . . Cl3 U1 N2 C6 58.8(8) 2_755 . Cl3 U1 N2 C6 50.8(7) . . N1 U1 N3 C15 57.7(8) . . Cl2 U1 N3 C15 -127.6(7) . . N2 U1 N3 C15 178.4(6) . . Cl1 U1 N3 C15 130.7(7) . . N4 U1 N3 C15 49.6(7) . . Cl3 U1 N3 C15 -30.6(7) 2_755 . Cl3 U1 N3 C15 -69.5(7) . . N1 U1 N3 C11 -121.9(6) . . Cl2 U1 N3 C11 52.8(6) . . N2 U1 N3 C11 -1.2(8) . . Cl1 U1 N3 C11 -48.9(6) . . N4 U1 N3 C11 -130.0(7) . . Cl3 U1 N3 C11 149.8(6) 2_755 . Cl3 U1 N3 C11 110.9(6) . . N1 U1 N4 C20 63.3(7) . . N3 U1 N4 C20 -122.7(7) . . Cl2 U1 N4 C20 -118.3(6) . . N2 U1 N4 C20 108.2(7) . . Cl1 U1 N4 C20 154.7(7) . . Cl3 U1 N4 C20 -41.5(6) 2_755 . Cl3 U1 N4 C20 12.2(7) . . N1 U1 N4 C16 -117.8(7) . . N3 U1 N4 C16 56.1(7) . . Cl2 U1 N4 C16 60.6(7) . . N2 U1 N4 C16 -72.9(7) . . Cl1 U1 N4 C16 -26.5(6) . . Cl3 U1 N4 C16 137.3(7) 2_755 . Cl3 U1 N4 C16 -169.0(6) . . C5 N1 C1 C2 2.0(13) . . U1 N1 C1 C2 -164.8(7) . . N1 C1 C2 C3 -3.0(15) . . C1 C2 C3 C4 4.1(15) . . C2 C3 C4 C5 -4.3(14) . . C1 N1 C5 C4 -2.2(13) . . U1 N1 C5 C4 165.0(7) . . C3 C4 C5 N1 3.4(14) . . C10 N2 C6 C7 -0.7(14) . . U1 N2 C6 C7 178.0(7) . . N2 C6 C7 C8 1.1(15) . . C6 C7 C8 C9 -1.3(14) . . C7 C8 C9 C10 1.3(15) . . C6 N2 C10 C9 0.6(14) . . U1 N2 C10 C9 -178.1(7) . . C8 C9 C10 N2 -1.0(15) . . C15 N3 C11 C12 -0.2(13) . . U1 N3 C11 C12 179.4(7) . . N3 C11 C12 C13 1.6(15) . . C11 C12 C13 C14 -2.1(14) . . C12 C13 C14 C15 1.3(13) . . C11 N3 C15 C14 -0.6(13) . . U1 N3 C15 C14 179.8(7) . . C13 C14 C15 N3 0.1(14) . . C20 N4 C16 C17 0.8(14) . . U1 N4 C16 C17 -178.2(8) . . N4 C16 C17 C18 -0.5(16) . . C16 C17 C18 C19 -0.9(16) . . C17 C18 C19 C20 2.0(16) . . C16 N4 C20 C19 0.5(13) . . U1 N4 C20 C19 179.4(7) . . C18 C19 C20 N4 -1.9(15) . . N5 U2 Cl6 U2 104.61(17) . 2_656 N7 U2 Cl6 U2 -38.7(2) . 2_656 Cl5 U2 Cl6 U2 -94.23(8) . 2_656 N6 U2 Cl6 U2 -172.42(18) . 2_656 N8 U2 Cl6 U2 56.68(18) . 2_656 Cl4 U2 Cl6 U2 172.35(7) . 2_656 Cl6 U2 Cl6 U2 0.0 2_656 2_656 N7 U2 N5 C25 96.9(7) . . Cl5 U2 N5 C25 -91.4(7) . . N6 U2 N5 C25 -123.2(7) . . N8 U2 N5 C25 87.5(7) . . Cl4 U2 N5 C25 166.5(7) . . Cl6 U2 N5 C25 17.0(7) 2_656 . Cl6 U2 N5 C25 -50.6(6) . . N7 U2 N5 C21 -55.3(8) . . Cl5 U2 N5 C21 116.4(7) . . N6 U2 N5 C21 84.5(7) . . N8 U2 N5 C21 -64.7(7) . . Cl4 U2 N5 C21 14.2(7) . . Cl6 U2 N5 C21 -135.2(7) 2_656 . Cl6 U2 N5 C21 157.2(7) . . N5 U2 N6 C26 29.4(7) . . N7 U2 N6 C26 170.1(6) . . Cl5 U2 N6 C26 -135.2(7) . . N8 U2 N6 C26 70.2(8) . . Cl4 U2 N6 C26 120.0(7) . . Cl6 U2 N6 C26 -60.9(8) 2_656 . Cl6 U2 N6 C26 -49.5(7) . . N5 U2 N6 C30 -151.5(7) . . N7 U2 N6 C30 -10.7(8) . . Cl5 U2 N6 C30 44.0(6) . . N8 U2 N6 C30 -110.6(6) . . Cl4 U2 N6 C30 -60.8(6) . . Cl6 U2 N6 C30 118.3(6) 2_656 . Cl6 U2 N6 C30 129.6(6) . . N5 U2 N7 C35 -55.3(8) . . Cl5 U2 N7 C35 128.9(7) . . N6 U2 N7 C35 -176.2(6) . . N8 U2 N7 C35 -46.0(6) . . Cl4 U2 N7 C35 -128.6(7) . . Cl6 U2 N7 C35 34.1(6) 2_656 . Cl6 U2 N7 C35 71.5(7) . . N5 U2 N7 C31 121.7(6) . . Cl5 U2 N7 C31 -54.2(6) . . N6 U2 N7 C31 0.8(7) . . N8 U2 N7 C31 131.0(7) . . Cl4 U2 N7 C31 48.3(6) . . Cl6 U2 N7 C31 -148.9(6) 2_656 . Cl6 U2 N7 C31 -111.6(6) . . N5 U2 N8 C40 -65.0(7) . . N7 U2 N8 C40 122.4(7) . . Cl5 U2 N8 C40 114.1(6) . . N6 U2 N8 C40 -109.3(7) . . Cl4 U2 N8 C40 -156.4(7) . . Cl6 U2 N8 C40 41.3(6) 2_656 . Cl6 U2 N8 C40 -13.2(7) . . N5 U2 N8 C36 113.2(7) . . N7 U2 N8 C36 -59.5(7) . . Cl5 U2 N8 C36 -67.8(7) . . N6 U2 N8 C36 68.8(7) . . Cl4 U2 N8 C36 21.7(6) . . Cl6 U2 N8 C36 -140.6(7) 2_656 . Cl6 U2 N8 C36 164.9(6) . . C25 N5 C21 C22 0.5(14) . . U2 N5 C21 C22 154.2(8) . . N5 C21 C22 C23 -1.5(16) . . C21 C22 C23 C24 3.1(16) . . C22 C23 C24 C25 -3.8(16) . . C21 N5 C25 C24 -1.3(14) . . U2 N5 C25 C24 -154.7(8) . . C23 C24 C25 N5 3.0(16) . . C30 N6 C26 C27 3.6(14) . . U2 N6 C26 C27 -177.3(7) . . N6 C26 C27 C28 -2.3(15) . . C26 C27 C28 C29 -0.6(16) . . C27 C28 C29 C30 1.9(16) . . C26 N6 C30 C29 -2.1(13) . . U2 N6 C30 C29 178.7(7) . . C28 C29 C30 N6 -0.6(15) . . C35 N7 C31 C32 -1.8(13) . . U2 N7 C31 C32 -179.1(7) . . N7 C31 C32 C33 1.5(14) . . C31 C32 C33 C34 -0.2(13) . . C32 C33 C34 C35 -0.6(13) . . C31 N7 C35 C34 1.0(13) . . U2 N7 C35 C34 178.0(7) . . C33 C34 C35 N7 0.2(14) . . C40 N8 C36 C37 -3.4(14) . . U2 N8 C36 C37 178.3(7) . . N8 C36 C37 C38 4.1(16) . . C36 C37 C38 C39 -2.6(16) . . C37 C38 C39 C40 0.8(16) . . C36 N8 C40 C39 1.5(13) . . U2 N8 C40 C39 179.7(7) . . C38 C39 C40 N8 -0.3(16) . . C45 N9 C41 C42 0.4(17) . . N9 C41 C42 C43 -1.4(19) . . C41 C42 C43 C44 1.5(19) . . C42 C43 C44 C45 -0.6(18) . . C41 N9 C45 C44 0.5(17) . . C43 C44 C45 N9 -0.4(18) . . C50 N10 C46 C47 0.0(18) . . N10 C46 C47 C48 -0.3(18) . . C46 C47 C48 C49 1.4(16) . . C47 C48 C49 C50 -2.0(16) . . C46 N10 C50 C49 -0.6(17) . . C48 C49 C50 N10 1.7(17) . . C55 N11 C51 C52 -1.8(18) . . N11 C51 C52 C53 1.4(19) . . C51 C52 C53 C54 -0.7(19) . . C52 C53 C54 C55 0.6(18) . . C51 N11 C55 C54 1.7(18) . . C53 C54 C55 N11 -1.1(19) . . C60 N12 C56 C57 0(4) . . N12 C56 C57 C58 5(4) . . C56 C57 C58 C59 -4(3) . . C57 C58 C59 C60 -1(3) . . C56 N12 C60 C59 -5(3) . . C58 C59 C60 N12 6(3) . . C60A N12A C56A C57A -7(5) . . N12A C56A C57A C58A -1(6) . . C56A C57A C58A C59A 5(5) . . C57A C58A C59A C60A -2(4) . . C56A N12A C60A C59A 10(4) . . C58A C59A C60A N12A -5(4) . .