#------------------------------------------------------------------------------ #$Date: 2019-10-08 03:56:03 +0300 (Tue, 08 Oct 2019) $ #$Revision: 219140 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234438.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_7234438 loop_ _publ_author_name 'Wang, Juan' 'Yang, Mingfang' 'Sun, Juan' 'Li, Hui' 'Liu, Jinjin' 'Wang, Qinglun' 'Li, Licun' 'Ma, Yue' 'Zhao, Bin' 'Cheng, Peng' _publ_section_title ; Enhancing the energy barrier of dysprosium(iii) single-molecule magnets by tuning the magnetic interactions through different N-oxide bridging ligands ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C9CE01378D _journal_year 2019 _chemical_formula_moiety 'C25 H11 Dy F18 N2 O8' _chemical_formula_sum 'C25 H11 Dy F18 N2 O8' _chemical_formula_weight 971.86 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-03-05 deposited with the CCDC. 2019-09-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 122.37(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.222(6) _cell_length_b 16.502(7) _cell_length_c 19.343(8) _cell_measurement_reflns_used 9116 _cell_measurement_temperature 133.15 _cell_measurement_theta_max 27.8824 _cell_measurement_theta_min 2.4638 _cell_volume 6530(4) _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) ; _computing_data_collection ; CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015) ; _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 133.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku Pilatus 200K' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0737 _diffrn_reflns_av_unetI/netI 0.0626 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27222 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.323 _exptl_absorpt_coefficient_mu 2.440 _exptl_absorpt_correction_T_max 0.783 _exptl_absorpt_correction_T_min 0.651 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.977 _exptl_crystal_description block _exptl_crystal_F_000 3736 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.691 _refine_diff_density_min -1.840 _refine_diff_density_rms 0.222 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 573 _refine_ls_number_reflns 5764 _refine_ls_number_restraints 532 _refine_ls_restrained_S_all 1.173 _refine_ls_R_factor_all 0.0963 _refine_ls_R_factor_gt 0.0557 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+26.2655P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1444 _refine_ls_wR_factor_ref 0.1835 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4240 _reflns_number_total 5764 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ce01378d2.cif _cod_data_source_block shelxl_CCDC2 _cod_database_code 7234438 _shelx_shelxl_version_number 2014/7 _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_res_file ; shelxl.res created by SHELXL-2014/7 TITL 1 in P-1 New: C2/c CELL 0.71073 24.222 16.502 19.343 90 122.37 90 ZERR 8 0.006 0.007 0.008 0 0.02 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C 2.310 20.844 1.02 10.208 1.589 0.569 0.865 51.651 0.216 0.003 0.002 = 11.5 0.68 12.01 SFAC H 0.493 10.511 0.323 26.126 0.14 3.142 0.041 57.8 0.003 0 0 0.624 = 0.35 1.008 SFAC Dy 26.507 2.18 17.638 0.202 14.56 12.19 2.966 111.874 4.297 -0.189 = 4.41 18400 1.75 162.5 SFAC F 3.539 10.283 2.641 4.294 1.517 0.262 1.024 26.148 0.278 0.017 0.01 = 51.5 0.64 19 SFAC N 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 0.006 = 0.003 19.6 0.68 14.01 SFAC O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 0.011 0.006 = 32.5 0.68 16 UNIT 200 88 8 144 16 64 EQIV $1 2-X,-Y,-Z DFIX 1.56 0.01 C23 C23A DFIX 0.93 0.01 C24 H24 C21A H21A C22A H22A C25A H25A C21A H21A C22 H22 DFIX 3.73 0.01 C21 H24 C24A H21A C25A H22A C22A H25A DFIX 2 H2_$1 H4 DFIX 2.5 H4 H2_$1 DELU 0.001 0.005 F2 C6 DELU 0.001 0.005 F3 C6 DELU 0.001 0.005 F6 C10 DELU 0.001 0.005 F7 C11 DELU 0.001 0.005 F9 C11 DELU 0.001 0.005 F10 C15 DELU 0.001 0.005 F11 C15 DELU 0.001 0.005 F13 C16 DELU 0.001 0.005 F14 C16 DELU 0.001 0.005 F18 C20 DELU 0.001 0.005 F4 C10 DELU 0.001 0.005 F8 C11 DELU 0.001 0.005 F15 C16 DELU 0.001 0.005 O2 C7 DELU 0.001 0.005 O4 C12 DELU 0.001 0.005 N1 O5 DELU 0.001 0.005 C3 C4 DELU 0.001 0.005 C12 C13 DELU 0.001 0.005 C14 C15 DELU 0.001 0.005 C18 C19 DELU 0.001 0.003 N1 C5 DELU 0.001 0.005 C13 C14 DELU 0.01 0.005 Dy1 DELU 0.001 0.005 O2 DELU 0.001 0.005 Dy1 O3 DELU 0.001 0.005 Dy1 O4 DELU 0.001 0.005 Dy1 O5 DELU 0.001 0.005 Dy1 O6 DELU 0.001 0.003 Dy1 O2 DELU 0.001 0.005 O5 C14 DELU 0.001 0.005 O6 C17 DELU 0.001 0.005 F5 C10 DELU 0.001 0.005 F12 C15 DELU 0.001 0.005 F17 C20 DELU 0.001 0.005 C11 C12 DELU 0.001 0.005 C19 C20 DELU 0.01 0.005 C2 C2 DELU 0.001 0.005 C1 C2 DELU 0.001 0.005 C4 C5 SIMU 0.01 0.02 3.8 $H SIMU 0.01 0.02 2 F4 F5 F6 SIMU 0.01 0.02 3.8 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 = C17 C18 C19 C20 C21 C22 C23 C24 C25 C21A C22A C23A C24A C25A ISOR 0.01 0.02 C21 C23 C24 C25 C22A C23A C24A C25A ISOR 0.01 0.02 F1 ISOR 0.01 0.02 F7 ISOR 0.01 0.02 N2A L.S. 20 PLAN 99 FREE C24A H25A FREE C24A H25 FREE C22A H21A FREE C22A H21 FREE C25 H24 BOND $H CONF fmap 2 acta OMIT -3 50.02 REM REM REM WGHT 0.109200 26.265499 FVAR 1.61059 DY1 3 0.798324 0.047626 0.099647 11.00000 0.03857 0.05462 = 0.03164 -0.00458 0.02365 -0.00035 F1 4 0.921308 0.273551 0.314490 11.00000 0.30280 0.31851 = 0.12933 -0.09549 0.14930 -0.21577 F2 4 0.859581 0.263384 0.343761 11.00000 0.23155 0.17660 = 0.11423 -0.06298 0.11771 0.00262 F3 4 0.923994 0.174774 0.367662 11.00000 0.33930 0.19313 = 0.07294 -0.04969 -0.02648 0.14033 F4 4 0.617217 0.263034 0.103113 11.00000 0.18387 0.19700 = 0.15422 -0.01774 0.10892 0.09506 F5 4 0.591741 0.143100 0.076581 11.00000 0.12818 0.20023 = 0.39283 0.08670 0.18432 0.03889 F6 4 0.584758 0.219445 -0.000682 11.00000 0.14847 0.30415 = 0.11547 0.03028 0.07139 0.11809 F7 4 0.745200 0.032290 0.282078 11.00000 0.33312 0.19152 = 0.15501 -0.09401 0.19905 -0.11914 F8 4 0.751950 -0.089218 0.284271 11.00000 0.21985 0.17746 = 0.08770 0.05874 0.09194 0.03736 F9 4 0.652579 -0.036776 0.216639 11.00000 0.13383 0.37346 = 0.11225 -0.00768 0.10487 -0.02816 F10 4 0.588828 -0.119983 -0.105550 11.00000 0.16434 0.19578 = 0.11443 -0.09478 0.09513 -0.09376 F11 4 0.547203 -0.145377 -0.049059 11.00000 0.15408 0.21339 = 0.12070 -0.01192 0.07715 -0.11511 F12 4 0.530099 -0.033043 -0.101578 11.00000 0.09988 0.17019 = 0.09697 0.00323 0.02029 0.02191 F13 4 0.971554 -0.164481 0.307156 11.00000 0.19943 0.12087 = 0.06407 0.01709 0.01755 0.02724 F14 4 0.868187 -0.185694 0.265260 11.00000 0.36805 0.28648 = 0.23929 0.17420 0.26292 0.13932 F15 4 0.914513 -0.263155 0.231746 11.00000 0.32444 0.07040 = 0.10811 0.02500 0.11369 0.04066 F16 4 0.800960 -0.238801 -0.045183 11.00000 0.31093 0.07518 = 0.11818 -0.02049 0.14593 0.00491 F17 4 0.842593 -0.133550 -0.061221 11.00000 0.34461 0.18704 = 0.22357 -0.10930 0.25768 -0.10138 F18 4 0.733989 -0.140455 -0.112702 11.00000 0.19570 0.13853 = 0.06485 -0.02375 0.04662 0.01429 O1 6 0.902584 0.093263 0.126506 11.00000 0.04729 0.06496 = 0.04606 -0.01155 0.03372 -0.00360 O2 6 0.851836 0.142207 0.205940 11.00000 0.06982 0.07128 = 0.04533 -0.02012 0.04277 -0.01632 O3 6 0.704777 0.133341 0.068725 11.00000 0.06564 0.07963 = 0.05349 0.00429 0.04385 0.02288 O4 6 0.768017 0.003512 0.180560 11.00000 0.07980 0.07797 = 0.04475 -0.00479 0.04694 -0.00784 O5 6 0.691120 -0.028886 0.014494 11.00000 0.05966 0.07508 = 0.04044 -0.01565 0.03440 -0.02323 O6 6 0.874446 -0.060147 0.185586 11.00000 0.07463 0.06572 = 0.03655 0.00438 0.03033 0.01595 O7 6 0.807713 -0.046039 0.021963 11.00000 0.07196 0.05892 = 0.04916 -0.00357 0.04562 0.00625 O8 6 0.755569 0.126126 -0.015989 11.00000 0.03700 0.07481 = 0.03387 0.00356 0.02442 0.00505 N1 5 0.929082 0.065860 0.090699 11.00000 0.04090 0.04914 = 0.04765 -0.00204 0.03466 0.00000 C1 1 0.893327 0.080430 0.012656 11.00000 0.05361 0.08945 = 0.04922 0.01127 0.03431 0.02902 AFIX 43 H1 2 0.852656 0.105545 -0.013121 11.00000 -1.20000 AFIX 0 C2 1 0.919080 0.057624 -0.021921 11.00000 0.05732 0.09352 = 0.04686 0.00941 0.03522 0.02552 AFIX 43 H2 2 0.897465 0.067181 -0.077916 11.00000 -1.20000 AFIX 0 C3 1 0.984853 0.013925 0.018799 11.00000 0.04892 0.06456 = 0.04633 0.00690 0.03795 0.00946 C4 1 1.018849 0.003500 0.104400 11.00000 0.05905 0.09227 = 0.04719 0.01341 0.03449 0.02877 AFIX 43 H4 2 1.059911 -0.020558 0.134017 11.00000 -1.20000 AFIX 0 C5 1 0.991551 0.027437 0.135818 11.00000 0.05669 0.08961 = 0.04726 0.01238 0.03477 0.02398 AFIX 43 H5 2 1.011460 0.021039 0.192043 11.00000 -1.20000 AFIX 0 C6 1 0.885720 0.223595 0.315452 11.00000 0.10398 0.08842 = 0.06408 -0.00988 0.05488 -0.01480 C7 1 0.827064 0.185757 0.230058 11.00000 0.09456 0.07519 = 0.06081 -0.01022 0.06289 -0.00551 C8 1 0.755777 0.205478 0.190246 11.00000 0.09566 0.08833 = 0.06832 -0.01225 0.06355 0.00705 AFIX 43 H8 2 0.745486 0.241107 0.218973 11.00000 -1.20000 AFIX 0 C9 1 0.701177 0.176585 0.113488 11.00000 0.08232 0.08325 = 0.06871 -0.00460 0.05893 0.01042 C10 1 0.625215 0.199289 0.075829 11.00000 0.08609 0.11934 = 0.10258 -0.00951 0.05913 0.01986 C11 1 0.714131 -0.027860 0.236241 11.00000 0.11318 0.11335 = 0.06278 0.00262 0.06536 -0.01173 C12 1 0.712828 -0.025120 0.163269 11.00000 0.08417 0.07671 = 0.05885 0.00410 0.05456 -0.00610 C13 1 0.651746 -0.055699 0.088739 11.00000 0.08397 0.08879 = 0.06385 0.00109 0.05664 -0.01502 AFIX 43 H13 2 0.617120 -0.074240 0.092362 11.00000 -1.20000 AFIX 0 C14 1 0.647693 -0.056087 0.021378 11.00000 0.06940 0.07591 = 0.05846 -0.00149 0.04759 -0.01452 C15 1 0.577826 -0.089216 -0.058263 11.00000 0.07582 0.09173 = 0.06907 -0.00489 0.04367 -0.02307 C16 1 0.908593 -0.188523 0.245476 11.00000 0.16032 0.06811 = 0.08770 0.01537 0.07078 0.01319 C17 1 0.875305 -0.133778 0.171518 11.00000 0.13619 0.06061 = 0.07865 0.00934 0.08418 0.00934 C18 1 0.848312 -0.167009 0.097313 11.00000 0.14346 0.06065 = 0.08194 0.00487 0.08402 0.01036 AFIX 43 H18 2 0.848284 -0.223053 0.092234 11.00000 -1.20000 AFIX 0 C19 1 0.820693 -0.119559 0.028660 11.00000 0.13173 0.05842 = 0.08109 0.00318 0.08493 0.01087 C20 1 0.800488 -0.159801 -0.047178 11.00000 0.15707 0.06726 = 0.08642 -0.00859 0.08361 0.00361 N2 5 0.686009 0.118674 -0.083164 10.50000 0.04673 0.01588 = 0.03260 0.00414 0.02405 0.00834 C21 1 0.657430 0.069769 -0.130518 10.50000 0.05359 0.05916 = 0.04711 -0.00338 0.03536 -0.00054 C22 1 0.577369 0.065788 -0.195519 10.50000 0.05228 0.05845 = 0.04584 -0.00536 0.03360 -0.00321 C23 1 0.534604 0.134809 -0.217335 10.50000 0.04922 0.05165 = 0.04001 -0.00014 0.03078 0.00000 C24 1 0.574741 0.202928 -0.164649 10.50000 0.04773 0.05189 = 0.04268 -0.00360 0.02942 0.00034 C25 1 0.649987 0.194591 -0.096963 10.50000 0.06049 0.06897 = 0.05576 -0.00503 0.03970 0.00270 C21A 1 0.350634 0.058908 -0.369669 10.50000 0.03964 0.04573 = 0.03051 0.00339 0.02638 -0.00711 C22A 1 0.416682 0.067400 -0.301883 10.50000 0.04322 0.04625 = 0.03534 0.00328 0.02854 -0.00434 C23A 1 0.458404 0.136498 -0.284377 10.50000 0.03908 0.04609 = 0.03289 -0.00179 0.02848 -0.00237 C24A 1 0.423406 0.202658 -0.332542 10.50000 0.04047 0.04422 = 0.03537 0.00187 0.02599 -0.00341 C25A 1 0.351817 0.202756 -0.400145 10.50000 0.03735 0.04414 = 0.03022 0.00115 0.02543 -0.00018 N2A 5 0.315716 0.140335 -0.418005 10.50000 0.02400 0.03110 = 0.02594 0.00435 0.01800 -0.00409 H24A 2 0.440552 0.256696 -0.326916 10.50000 0.03391 H21 2 0.700688 0.024007 -0.106067 10.50000 0.05526 H22 2 0.555183 0.021582 -0.229003 10.50000 0.04873 H25 2 0.689651 0.222357 -0.044133 10.50000 0.04582 H24 2 0.551896 0.251552 -0.175938 10.50000 0.03875 H22A 2 0.441493 0.022540 -0.272480 10.50000 0.04462 H21A 2 0.320348 0.017019 -0.387038 10.50000 0.04281 H25A 2 0.332405 0.251953 -0.424855 10.50000 0.03104 HKLF 4 1 1 -1 0 -1 -1 0 -1 0 -1 REM 1 in P-1 New: C2/c REM R1 = 0.0557 for 4240 Fo > 4sig(Fo) and 0.0963 for all 5757 data REM 573 parameters refined using 532 restraints END WGHT 0.1092 26.3225 REM Highest difference peak 1.691, deepest hole -1.840, 1-sigma level 0.222 Q1 1 0.8392 -0.0403 0.1229 11.00000 0.05 1.69 Q2 1 0.7600 0.1370 0.0753 11.00000 0.05 1.68 Q3 1 0.8374 0.1375 0.1232 11.00000 0.05 1.63 Q4 1 0.7583 -0.0419 0.0779 11.00000 0.05 1.54 Q5 1 0.9616 0.2122 0.3398 11.00000 0.05 1.45 Q6 1 0.7981 -0.1446 0.0978 11.00000 0.05 1.19 Q7 1 0.7685 0.0066 0.1454 11.00000 0.05 1.18 Q8 1 0.8354 0.0863 0.0566 11.00000 0.05 1.16 Q9 1 0.8370 -0.0010 0.0564 11.00000 0.05 1.08 Q10 1 0.6820 0.0356 0.2396 11.00000 0.05 1.08 Q11 1 0.7606 0.0873 0.1371 11.00000 0.05 1.06 Q12 1 0.6084 -0.0468 0.1981 11.00000 0.05 1.04 Q13 1 0.7451 0.2629 -0.0541 11.00000 0.05 0.98 Q14 1 0.8959 0.2002 0.3684 11.00000 0.05 0.97 Q15 1 0.5766 0.1504 0.0078 11.00000 0.05 0.96 Q16 1 0.7860 0.1260 0.1225 11.00000 0.05 0.90 Q17 1 0.3424 0.2624 -0.3544 11.00000 0.05 0.89 Q18 1 0.8534 -0.0202 0.0827 11.00000 0.05 0.89 Q19 1 0.6148 0.1774 0.1310 11.00000 0.05 0.89 Q20 1 0.2881 0.3161 -0.4197 11.00000 0.05 0.86 Q21 1 0.3945 0.3152 -0.3630 11.00000 0.05 0.86 Q22 1 0.7392 -0.1251 0.0404 11.00000 0.05 0.85 Q23 1 0.8009 0.1460 0.0091 11.00000 0.05 0.83 Q24 1 0.8750 -0.1049 0.1498 11.00000 0.05 0.83 Q25 1 0.7044 0.1811 0.0575 11.00000 0.05 0.82 Q26 1 0.8537 0.1333 0.0834 11.00000 0.05 0.81 Q27 1 0.7416 0.0791 0.0292 11.00000 0.05 0.81 Q28 1 0.5993 0.3017 -0.0303 11.00000 0.05 0.80 Q29 1 0.8823 0.2998 0.3056 11.00000 0.05 0.78 Q30 1 0.7871 0.0620 0.1717 11.00000 0.05 0.78 Q31 1 0.7958 0.0434 0.0183 11.00000 0.05 0.78 Q32 1 0.5171 -0.0688 -0.0527 11.00000 0.05 0.77 Q33 1 0.7796 -0.0781 0.0630 11.00000 0.05 0.77 Q34 1 0.8111 0.1238 0.0775 11.00000 0.05 0.76 Q35 1 0.7881 -0.3201 -0.0196 11.00000 0.05 0.74 Q36 1 0.8959 -0.0837 0.1301 11.00000 0.05 0.74 Q37 1 0.9405 -0.1377 0.1704 11.00000 0.05 0.73 Q38 1 0.8873 -0.0493 0.0582 11.00000 0.05 0.73 Q39 1 0.8814 0.1651 0.0568 11.00000 0.05 0.72 Q40 1 0.6808 -0.0934 0.2218 11.00000 0.05 0.72 Q41 1 0.7247 -0.1025 0.0492 11.00000 0.05 0.71 Q42 1 1.0947 0.0437 0.2453 11.00000 0.05 0.71 Q43 1 0.7134 0.2791 0.0211 11.00000 0.05 0.70 Q44 1 0.8845 0.3160 0.2631 11.00000 0.05 0.70 Q45 1 0.8171 -0.0746 0.1438 11.00000 0.05 0.69 Q46 1 0.8224 0.1465 0.1631 11.00000 0.05 0.69 Q47 1 0.7362 -0.0050 0.1694 11.00000 0.05 0.68 Q48 1 0.3293 0.3024 -0.4721 11.00000 0.05 0.66 Q49 1 0.3691 0.3045 -0.3474 11.00000 0.05 0.66 Q50 1 0.8610 0.0215 0.1707 11.00000 0.05 0.66 Q51 1 0.8953 0.0137 0.1378 11.00000 0.05 0.66 Q52 1 0.8617 0.0809 0.1792 11.00000 0.05 0.64 Q53 1 0.7273 0.1988 0.0513 11.00000 0.05 0.63 Q54 1 0.7934 -0.1388 -0.0902 11.00000 0.05 0.63 Q55 1 0.5354 0.2572 -0.2260 11.00000 0.05 0.63 Q56 1 0.7033 0.2136 -0.0963 11.00000 0.05 0.62 Q57 1 0.9376 0.1374 0.1540 11.00000 0.05 0.61 Q58 1 0.8459 0.1070 0.0201 11.00000 0.05 0.60 Q59 1 0.9043 0.1406 0.0184 11.00000 0.05 0.60 Q60 1 0.8428 0.1017 0.1789 11.00000 0.05 0.60 Q61 1 0.7414 0.0167 0.0313 11.00000 0.05 0.59 Q62 1 0.9413 -0.0425 0.1573 11.00000 0.05 0.58 Q63 1 0.7044 0.0431 -0.0402 11.00000 0.05 0.58 Q64 1 0.6359 0.2447 -0.0200 11.00000 0.05 0.58 Q65 1 0.7541 0.0991 0.0145 11.00000 0.05 0.57 Q66 1 0.7129 -0.0742 0.1396 11.00000 0.05 0.57 Q67 1 0.8823 -0.1795 0.1810 11.00000 0.05 0.57 Q68 1 0.8741 -0.2362 0.2382 11.00000 0.05 0.57 Q69 1 0.8070 -0.1345 0.0442 11.00000 0.05 0.57 Q70 1 0.9093 -0.0718 0.0298 11.00000 0.05 0.56 Q71 1 0.4328 0.0958 -0.2792 11.00000 0.05 0.56 Q72 1 0.9446 0.0522 0.1822 11.00000 0.05 0.56 Q73 1 0.3948 0.1438 -0.2928 11.00000 0.05 0.56 Q74 1 0.8119 -0.2559 0.0125 11.00000 0.05 0.56 Q75 1 0.7105 -0.0455 -0.1361 11.00000 0.05 0.56 Q76 1 0.8726 0.0460 0.0507 11.00000 0.05 0.56 Q77 1 0.9086 -0.0962 0.0902 11.00000 0.05 0.56 Q78 1 0.7051 -0.0383 0.1889 11.00000 0.05 0.54 Q79 1 1.1352 0.0152 0.1704 11.00000 0.05 0.54 Q80 1 0.8462 0.0028 0.1812 11.00000 0.05 0.54 Q81 1 0.4198 0.3013 -0.4028 11.00000 0.05 0.54 Q82 1 0.3835 0.2298 -0.2994 11.00000 0.05 0.53 Q83 1 0.7361 0.0972 0.1682 11.00000 0.05 0.53 Q84 1 0.8065 -0.0419 0.1457 11.00000 0.05 0.53 Q85 1 1.0349 -0.2076 0.3227 11.00000 0.05 0.52 Q86 1 0.8420 -0.0663 -0.0217 11.00000 0.05 0.52 Q87 1 0.7045 0.0857 0.0609 11.00000 0.05 0.51 Q88 1 0.8354 0.0004 0.2870 11.00000 0.05 0.51 Q89 1 0.6523 -0.1434 0.0173 11.00000 0.05 0.51 Q90 1 0.5969 0.1754 0.0437 11.00000 0.05 0.51 Q91 1 0.8925 -0.1631 0.1637 11.00000 0.05 0.51 Q92 1 0.7343 -0.0535 0.1110 11.00000 0.05 0.50 Q93 1 0.7918 0.0825 0.1134 11.00000 0.05 0.50 Q94 1 0.8885 -0.1778 0.0002 11.00000 0.05 0.50 Q95 1 0.8870 -0.2196 0.0183 11.00000 0.05 0.49 Q96 1 0.5742 -0.1007 0.1405 11.00000 0.05 0.49 Q97 1 0.8164 0.0417 0.2417 11.00000 0.05 0.49 Q98 1 0.7627 0.0484 0.2017 11.00000 0.05 0.49 Q99 1 0.6976 0.1162 0.0265 11.00000 0.05 0.49 ; _shelx_res_checksum 91597 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Dy1 Dy 0.79832(2) 0.04763(2) 0.09965(2) 0.03918(6) Uani 1 1 d . U . F1 F 0.9213(3) 0.2736(4) 0.3145(3) 0.233(2) Uani 1 1 d . U . F2 F 0.8596(2) 0.2634(3) 0.3438(2) 0.1615(9) Uani 1 1 d . U . F3 F 0.9240(4) 0.1748(3) 0.3677(3) 0.270(2) Uani 1 1 d . U . F4 F 0.6172(2) 0.2630(3) 0.1031(3) 0.1691(11) Uani 1 1 d . U . F5 F 0.5917(2) 0.1431(4) 0.0766(4) 0.2180(14) Uani 1 1 d . U . F6 F 0.5848(2) 0.2194(4) -0.0007(3) 0.1890(19) Uani 1 1 d . U . F7 F 0.7452(3) 0.0323(3) 0.2821(2) 0.1923(15) Uani 1 1 d . U . F8 F 0.7519(3) -0.0892(3) 0.2843(2) 0.1569(16) Uani 1 1 d . U . F9 F 0.6526(2) -0.0368(5) 0.2166(2) 0.187(3) Uani 1 1 d . U . F10 F 0.5888(2) -0.1200(3) -0.1056(2) 0.1479(10) Uani 1 1 d . U . F11 F 0.54720(19) -0.1454(3) -0.0491(2) 0.1609(9) Uani 1 1 d . U . F12 F 0.5301(2) -0.0330(3) -0.1016(3) 0.1386(17) Uani 1 1 d . U . F13 F 0.9716(3) -0.1645(3) 0.3072(2) 0.1546(15) Uani 1 1 d . U . F14 F 0.8682(3) -0.1857(4) 0.2653(2) 0.2477(18) Uani 1 1 d . U . F15 F 0.9145(3) -0.2632(2) 0.2317(2) 0.169(2) Uani 1 1 d . U . F16 F 0.8010(2) -0.2388(2) -0.0452(2) 0.1526(18) Uani 1 1 d . . . F17 F 0.8426(2) -0.1335(3) -0.0612(2) 0.1989(12) Uani 1 1 d . U . F18 F 0.7340(3) -0.1405(3) -0.1127(2) 0.1446(15) Uani 1 1 d . U . O1 O 0.90258(12) 0.09326(19) 0.12651(15) 0.0484(8) Uani 1 1 d . . . O2 O 0.85184(13) 0.1422(2) 0.20594(15) 0.0562(6) Uani 1 1 d . U . O3 O 0.70478(13) 0.1333(2) 0.06873(16) 0.0603(7) Uani 1 1 d . U . O4 O 0.76802(14) 0.0035(2) 0.18056(15) 0.0607(7) Uani 1 1 d . U . O5 O 0.69112(13) -0.0289(2) 0.01449(16) 0.0546(6) Uani 1 1 d . U . O6 O 0.87445(16) -0.06015(19) 0.18559(17) 0.0587(9) Uani 1 1 d . U . O7 O 0.80771(15) -0.04604(17) 0.02196(17) 0.0534(9) Uani 1 1 d . . . O8 O 0.75557(11) 0.12613(19) -0.01599(14) 0.0458(8) Uani 1 1 d . . . N1 N 0.92908(14) 0.0659(2) 0.09070(18) 0.0404(8) Uani 1 1 d . U . C1 C 0.8933(2) 0.0804(3) 0.0127(3) 0.0607(8) Uani 1 1 d . U . H1 H 0.8527 0.1055 -0.0131 0.073 Uiso 1 1 calc R U . C2 C 0.9191(2) 0.0576(3) -0.0219(2) 0.0622(8) Uani 1 1 d . U . H2 H 0.8975 0.0672 -0.0779 0.075 Uiso 1 1 calc R U . C3 C 0.98485(17) 0.0139(3) 0.0188(2) 0.0470(9) Uani 1 1 d . U . C4 C 1.01885(19) 0.0035(3) 0.1044(2) 0.0631(8) Uani 1 1 d . U . H4 H 1.0599 -0.0206 0.1340 0.076 Uiso 1 1 calc DR U . C5 C 0.9916(2) 0.0274(3) 0.1358(3) 0.0610(7) Uani 1 1 d . U . H5 H 1.0115 0.0210 0.1920 0.073 Uiso 1 1 calc R U . C6 C 0.8857(3) 0.2236(4) 0.3155(3) 0.0805(7) Uani 1 1 d . U . C7 C 0.8271(2) 0.1858(3) 0.2301(2) 0.0662(7) Uani 1 1 d . U . C8 C 0.7558(2) 0.2055(4) 0.1902(3) 0.0743(13) Uani 1 1 d . U . H8 H 0.7455 0.2411 0.2190 0.089 Uiso 1 1 calc R U . C9 C 0.7012(2) 0.1766(4) 0.1135(3) 0.0688(12) Uani 1 1 d . U . C10 C 0.6252(3) 0.1993(5) 0.0758(4) 0.0984(7) Uani 1 1 d . U . C11 C 0.7141(3) -0.0279(4) 0.2362(3) 0.0873(4) Uani 1 1 d . U . C12 C 0.7128(2) -0.0251(4) 0.1633(3) 0.0651(7) Uani 1 1 d . U . C13 C 0.6517(3) -0.0557(3) 0.0887(3) 0.0703(9) Uani 1 1 d . U . H13 H 0.6171 -0.0742 0.0924 0.084 Uiso 1 1 calc R U . C14 C 0.6477(2) -0.0561(3) 0.0214(3) 0.0612(7) Uani 1 1 d . U . C15 C 0.5778(3) -0.0892(4) -0.0583(3) 0.0764(5) Uani 1 1 d . U . C16 C 0.9086(4) -0.1885(4) 0.2455(4) 0.1032(5) Uani 1 1 d . U . C17 C 0.8753(3) -0.1338(3) 0.1715(3) 0.0785(12) Uani 1 1 d . U . C18 C 0.8483(3) -0.1670(4) 0.0973(3) 0.0835(12) Uani 1 1 d . U . H18 H 0.8483 -0.2231 0.0922 0.100 Uiso 1 1 calc R U . C19 C 0.8207(3) -0.1196(3) 0.0287(3) 0.0764(10) Uani 1 1 d . U . C20 C 0.8005(3) -0.1598(4) -0.0472(3) 0.0944(7) Uani 1 1 d . U . N2 N 0.6860(3) 0.1187(3) -0.0832(3) 0.0303(17) Uani 0.5 1 d . . P C21 C 0.6574(3) 0.0698(4) -0.1305(5) 0.0491(16) Uani 0.5 1 d D U P C22 C 0.5774(4) 0.0658(4) -0.1955(4) 0.0485(16) Uani 0.5 1 d D U P C23 C 0.5346(3) 0.1348(6) -0.2173(4) 0.0435(14) Uani 0.5 1 d D U P C24 C 0.5747(3) 0.2029(4) -0.1646(5) 0.0448(15) Uani 0.5 1 d D U P C25 C 0.6500(4) 0.1946(6) -0.0970(5) 0.0574(16) Uani 0.5 1 d . U P C21A C 0.3506(2) 0.0589(3) -0.3697(4) 0.0348(16) Uani 0.5 1 d D U P C22A C 0.4167(3) 0.0674(3) -0.3019(4) 0.0378(14) Uani 0.5 1 d D U P C23A C 0.4584(2) 0.1365(5) -0.2844(4) 0.0347(13) Uani 0.5 1 d D U P C24A C 0.4234(3) 0.2027(3) -0.3325(4) 0.0372(14) Uani 0.5 1 d D U P C25A C 0.3518(3) 0.2028(3) -0.4001(4) 0.0336(15) Uani 0.5 1 d D U P N2A N 0.3157(2) 0.1403(4) -0.4180(3) 0.0247(15) Uani 0.5 1 d . U P H24A H 0.441(3) 0.257(4) -0.327(4) 0.034(4) Uiso 0.5 1 d . U P H21 H 0.701(3) 0.024(6) -0.106(4) 0.055(4) Uiso 0.5 1 d . U P H22 H 0.5552(13) 0.0216(5) -0.2290(9) 0.049(4) Uiso 0.5 1 d D U P H25 H 0.690(3) 0.222(5) -0.044(4) 0.046(4) Uiso 0.5 1 d . U P H24 H 0.5519(4) 0.2516(3) -0.176(2) 0.039(4) Uiso 0.5 1 d D U P H22A H 0.4415(7) 0.0225(4) -0.2725(8) 0.045(4) Uiso 0.5 1 d D U P H21A H 0.3203(3) 0.0170(3) -0.387(2) 0.043(6) Uiso 0.5 1 d D U P H25A H 0.3324(9) 0.2520(3) -0.4249(8) 0.031(6) Uiso 0.5 1 d D U P 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 Dy1 0.03857(8) 0.05462(14) 0.03164(8) -0.00458(7) 0.02365(6) -0.00035(7) F1 0.303(3) 0.319(5) 0.129(2) -0.095(3) 0.1493(17) -0.216(3) F2 0.2315(9) 0.177(2) 0.1142(9) -0.0630(8) 0.1177(5) 0.0026(8) F3 0.339(4) 0.1931(17) 0.073(2) -0.0497(10) -0.0265(17) 0.1403(15) F4 0.1839(19) 0.1970(10) 0.1542(15) -0.0177(7) 0.1089(10) 0.0951(9) F5 0.1282(11) 0.2002(13) 0.393(3) 0.0867(12) 0.1843(10) 0.0389(6) F6 0.148(2) 0.304(5) 0.1155(8) 0.0303(14) 0.0714(14) 0.118(3) F7 0.333(3) 0.1915(12) 0.1550(15) -0.0940(9) 0.1990(13) -0.1191(16) F8 0.220(3) 0.1775(13) 0.0877(16) 0.0587(11) 0.0919(14) 0.0374(13) F9 0.1338(6) 0.373(9) 0.1122(16) -0.008(3) 0.1049(7) -0.028(2) F10 0.1643(12) 0.196(3) 0.1144(6) -0.0948(8) 0.0951(5) -0.0938(11) F11 0.1541(11) 0.2134(14) 0.1207(17) -0.0119(9) 0.0772(8) -0.1151(6) F12 0.0999(17) 0.1702(15) 0.097(3) 0.0032(19) 0.0203(18) 0.0219(9) F13 0.1994(13) 0.121(3) 0.064(2) 0.017(2) 0.0175(12) 0.0272(16) F14 0.3681(6) 0.286(5) 0.2393(9) 0.174(2) 0.2629(4) 0.139(3) F15 0.324(5) 0.0704(8) 0.108(2) 0.0250(10) 0.114(2) 0.0407(14) F16 0.311(4) 0.075(2) 0.1182(17) -0.0205(17) 0.1459(16) 0.005(2) F17 0.3446(6) 0.187(3) 0.2236(10) -0.1093(12) 0.2577(4) -0.1014(10) F18 0.1957(12) 0.139(3) 0.0648(18) -0.024(2) 0.0466(11) 0.0143(18) O1 0.0473(11) 0.0650(19) 0.0461(11) -0.0116(12) 0.0337(7) -0.0036(12) O2 0.0698(8) 0.0713(11) 0.0453(7) -0.0201(5) 0.0428(5) -0.0163(6) O3 0.0656(7) 0.0796(15) 0.0535(12) 0.0043(12) 0.0438(7) 0.0229(6) O4 0.0798(5) 0.078(2) 0.0448(5) -0.0048(8) 0.0469(3) -0.0078(7) O5 0.0597(5) 0.0751(15) 0.0404(9) -0.0157(9) 0.0344(4) -0.0232(6) O6 0.0746(15) 0.0657(6) 0.0366(12) 0.0044(8) 0.0303(9) 0.0160(8) O7 0.0720(14) 0.0589(19) 0.0492(12) -0.0036(11) 0.0456(8) 0.0063(12) O8 0.0370(10) 0.0748(19) 0.0339(10) 0.0036(12) 0.0244(7) 0.0050(12) N1 0.0409(7) 0.0491(16) 0.0477(13) -0.0020(13) 0.0347(8) 0.0000(8) C1 0.0536(7) 0.089(2) 0.0492(7) 0.0113(10) 0.0343(4) 0.0290(10) C2 0.0573(7) 0.094(2) 0.0469(7) 0.0094(10) 0.0352(4) 0.0255(10) C3 0.0489(13) 0.065(2) 0.0463(6) 0.0069(13) 0.0380(9) 0.0095(15) C4 0.0590(7) 0.092(2) 0.0472(5) 0.0134(9) 0.0345(4) 0.0288(10) C5 0.0567(6) 0.0896(19) 0.0473(7) 0.0124(10) 0.0348(4) 0.0240(7) C6 0.1040(9) 0.0884(14) 0.0641(9) -0.0099(6) 0.0549(5) -0.0148(7) C7 0.0946(9) 0.0752(16) 0.0608(9) -0.0102(7) 0.0629(5) -0.0055(7) C8 0.0957(18) 0.088(2) 0.0683(16) -0.0123(18) 0.0635(12) 0.0071(19) C9 0.0823(16) 0.083(2) 0.0687(15) -0.0046(17) 0.0589(11) 0.0104(17) C10 0.0861(11) 0.1193(8) 0.1026(8) -0.0095(6) 0.0591(7) 0.0199(5) C11 0.1132(5) 0.1133(9) 0.0628(5) 0.0026(7) 0.0654(4) -0.0117(10) C12 0.0842(6) 0.0767(19) 0.0588(5) 0.0041(12) 0.0546(4) -0.0061(8) C13 0.0840(12) 0.089(2) 0.0638(5) 0.0011(13) 0.0566(5) -0.0150(13) C14 0.0694(6) 0.0759(19) 0.0585(4) -0.0015(10) 0.0476(3) -0.0145(7) C15 0.0758(7) 0.0917(10) 0.0691(6) -0.0049(6) 0.0437(4) -0.0231(5) C16 0.1603(5) 0.0681(8) 0.0877(9) 0.0154(10) 0.0708(4) 0.0132(11) C17 0.136(2) 0.0606(7) 0.0787(16) 0.0093(11) 0.0842(13) 0.0093(15) C18 0.143(2) 0.0606(16) 0.0819(8) 0.0049(7) 0.0840(14) 0.010(2) C19 0.1317(19) 0.0584(14) 0.0811(5) 0.0032(5) 0.0849(9) 0.0109(16) C20 0.1571(6) 0.0673(19) 0.0864(6) -0.0086(6) 0.0836(4) 0.0036(9) N2 0.047(3) 0.016(3) 0.033(2) 0.004(2) 0.0240(17) 0.008(2) C21 0.054(2) 0.059(2) 0.047(2) -0.003(2) 0.0354(16) -0.001(2) C22 0.0523(19) 0.058(2) 0.0458(19) -0.0054(19) 0.0336(16) -0.003(2) C23 0.0492(18) 0.052(2) 0.0400(18) -0.0001(18) 0.0308(14) 0.0000(18) C24 0.0477(19) 0.052(2) 0.0427(19) -0.0036(19) 0.0294(15) 0.0003(19) C25 0.060(2) 0.069(2) 0.056(2) -0.005(2) 0.0397(16) 0.003(2) C21A 0.040(2) 0.046(2) 0.031(2) 0.003(2) 0.0264(16) -0.007(2) C22A 0.0432(18) 0.046(2) 0.0353(18) 0.0033(18) 0.0285(14) -0.0043(18) C23A 0.0391(17) 0.046(2) 0.0329(16) -0.0018(17) 0.0285(13) -0.0024(17) C24A 0.0405(18) 0.044(2) 0.0354(18) 0.0019(18) 0.0260(14) -0.0034(18) C25A 0.0374(19) 0.044(2) 0.0302(18) 0.001(2) 0.0254(14) 0.000(2) N2A 0.0240(18) 0.031(3) 0.0259(19) 0.004(2) 0.0180(13) -0.0041(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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' Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O4 Dy1 O7 116.32(13) . . O4 Dy1 O8 137.59(11) . . O7 Dy1 O8 83.75(11) . . O4 Dy1 O2 80.39(12) . . O7 Dy1 O2 146.85(11) . . O8 Dy1 O2 103.18(11) . . O4 Dy1 O1 131.80(9) . . O7 Dy1 O1 83.67(11) . . O8 Dy1 O1 84.71(9) . . O2 Dy1 O1 65.11(11) . . O4 Dy1 O3 75.28(12) . . O7 Dy1 O3 129.96(10) . . O8 Dy1 O3 64.03(11) . . O2 Dy1 O3 80.50(10) . . O1 Dy1 O3 126.56(11) . . O4 Dy1 O6 72.05(13) . . O7 Dy1 O6 69.35(11) . . O8 Dy1 O6 148.27(12) . . O2 Dy1 O6 91.51(10) . . O1 Dy1 O6 76.13(12) . . O3 Dy1 O6 147.22(12) . . O4 Dy1 O5 71.31(10) . . O7 Dy1 O5 70.11(12) . . O8 Dy1 O5 82.97(10) . . O2 Dy1 O5 142.39(11) . . O1 Dy1 O5 152.03(10) . . O3 Dy1 O5 68.87(11) . . O6 Dy1 O5 102.41(11) . . N1 O1 Dy1 123.7(2) . . C7 O2 Dy1 126.4(3) . . C9 O3 Dy1 126.9(3) . . C12 O4 Dy1 129.9(3) . . C14 O5 Dy1 139.1(3) . . C17 O6 Dy1 130.6(3) . . C19 O7 Dy1 135.3(3) . . N2 O8 N2A 13.8(3) . 2_654 N2 O8 Dy1 121.0(3) . . N2A O8 Dy1 128.5(3) 2_654 . O1 N1 C1 110.8(3) . . O1 N1 C5 120.7(3) . . C1 N1 C5 128.4(4) . . C2 C1 N1 111.7(4) . . C2 C1 H1 124.2 . . N1 C1 H1 124.2 . . C1 C2 C3 125.0(4) . . C1 C2 H2 117.5 . . C3 C2 H2 117.5 . . C3 C3 C4 116.3(4) 5_755 . C3 C3 C2 126.6(4) 5_755 . C4 C3 C2 117.1(4) . . C5 C4 C3 115.3(4) . . C5 C4 H4 122.3 . . C3 C4 H4 122.3 . . C4 C5 N1 122.4(4) . . C4 C5 H5 118.8 . . N1 C5 H5 118.8 . . F1 C6 F2 100.7(6) . . F1 C6 F3 103.3(6) . . F2 C6 F3 109.0(6) . . F1 C6 C7 119.6(5) . . F2 C6 C7 106.3(5) . . F3 C6 C7 116.5(5) . . O2 C7 C8 128.1(4) . . O2 C7 C6 106.5(4) . . C8 C7 C6 125.4(5) . . C9 C8 C7 128.7(5) . . C9 C8 H8 115.7 . . C7 C8 H8 115.7 . . O3 C9 C8 125.3(5) . . O3 C9 C10 109.1(4) . . C8 C9 C10 125.6(5) . . F5 C10 F4 112.3(7) . . F5 C10 F6 96.0(5) . . F4 C10 F6 94.2(6) . . F5 C10 C9 114.5(6) . . F4 C10 C9 113.9(5) . . F6 C10 C9 123.4(6) . . F7 C11 F9 115.9(7) . . F7 C11 F8 100.1(4) . . F9 C11 F8 110.9(6) . . F7 C11 C12 111.3(6) . . F9 C11 C12 107.4(4) . . F8 C11 C12 111.1(6) . . O4 C12 C11 107.0(4) . . O4 C12 C13 137.0(5) . . C11 C12 C13 116.0(5) . . C14 C13 C12 119.4(5) . . C14 C13 H13 120.3 . . C12 C13 H13 120.3 . . O5 C14 C13 121.4(4) . . O5 C14 C15 122.2(5) . . C13 C14 C15 116.2(5) . . F10 C15 F11 100.7(6) . . F10 C15 F12 106.4(5) . . F11 C15 F12 102.6(5) . . F10 C15 C14 108.5(5) . . F11 C15 C14 119.9(5) . . F12 C15 C14 117.1(5) . . F14 C16 F15 107.3(7) . . F14 C16 F13 114.2(6) . . F15 C16 F13 104.9(6) . . F14 C16 C17 99.3(6) . . F15 C16 C17 116.1(5) . . F13 C16 C17 115.1(6) . . O6 C17 C18 125.3(5) . . O6 C17 C16 116.0(4) . . C18 C17 C16 118.6(5) . . C17 C18 C19 120.8(5) . . C17 C18 H18 119.6 . . C19 C18 H18 119.6 . . O7 C19 C18 128.7(5) . . O7 C19 C20 114.6(4) . . C18 C19 C20 116.7(5) . . F17 C20 F16 110.7(6) . . F17 C20 C19 100.8(5) . . F16 C20 C19 116.0(5) . . F17 C20 F18 112.4(5) . . F16 C20 F18 103.5(5) . . C19 C20 F18 113.7(6) . . N2A N2 C21 135.3(13) 2_654 . N2A N2 C21A 136.6(12) 2_654 2_654 C21 N2 C21A 9.3(7) . 2_654 N2A N2 C25 24.6(12) 2_654 . C21 N2 C25 114.4(6) . . C21A N2 C25 113.6(5) 2_654 . N2A N2 O8 88.8(11) 2_654 . C21 N2 O8 133.0(6) . . C21A N2 O8 134.4(5) 2_654 . C25 N2 O8 112.0(5) . . N2A N2 C25A 23.4(12) 2_654 2_654 C21 N2 C25A 114.7(5) . 2_654 C21A N2 C25A 114.2(4) 2_654 2_654 C25 N2 C25A 2.2(6) . 2_654 O8 N2 C25A 111.4(4) . 2_654 C21A C21 N2 127(3) 2_654 . C21A C21 N2A 129(3) 2_654 2_654 N2 C21 N2A 10.4(3) . 2_654 C21A C21 C22A 58.0(18) 2_654 2_654 N2 C21 C22A 128.8(6) . 2_654 N2A C21 C22A 119.4(5) 2_654 2_654 C21A C21 C22 54.1(17) 2_654 . N2 C21 C22 127.0(7) . . N2A C21 C22 118.2(5) 2_654 . C22A C21 C22 5.3(5) 2_654 . C21A C21 H21 94(5) 2_654 . N2 C21 H21 96(4) . . N2A C21 H21 106(4) 2_654 . C22A C21 H21 135(4) 2_654 . C22 C21 H21 136(4) . . C22A C22 C23A 106(3) 2_654 2_654 C22A C22 C23 111(3) 2_654 . C23A C22 C23 5.8(5) 2_654 . C22A C22 C21A 60(3) 2_654 2_654 C23A C22 C21A 124.6(5) 2_654 2_654 C23 C22 C21A 129.0(5) . 2_654 C22A C22 C21 54(3) 2_654 . C23A C22 C21 119.0(5) 2_654 . C23 C22 C21 123.9(5) . . C21A C22 C21 8.2(4) 2_654 . C22A C22 H22 100(4) 2_654 . C23A C22 H22 115.1(14) 2_654 . C23 C22 H22 111.0(15) . . C21A C22 H22 119.9(16) 2_654 . C21 C22 H22 124.4(18) . . C23A C23 C22 63(5) 2_654 . C23A C23 C23 142(5) 2_654 2_654 C22 C23 C23 124.3(4) . 2_654 C23A C23 C24A 56(5) 2_654 2_654 C22 C23 C24A 105.8(5) . 2_654 C23 C23 C24A 129.5(4) 2_654 2_654 C23A C23 C24 59(5) 2_654 . C22 C23 C24 107.1(5) . . C23 C23 C24 128.5(4) 2_654 . C24A C23 C24 3.4(6) 2_654 . C23A C23 C22A 58(5) 2_654 2_654 C22 C23 C22A 6.3(6) . 2_654 C23 C23 C22A 126.4(5) 2_654 2_654 C24A C23 C22A 102.9(4) 2_654 2_654 C24 C23 C22A 104.5(4) . 2_654 C23A C23 C23A 145(5) 2_654 . C22 C23 C23A 126.2(7) . . C23 C23 C23A 3.5(6) 2_654 . C24A C23 C23A 127.9(7) 2_654 . C24 C23 C23A 126.6(7) . . C22A C23 C23A 128.6(7) 2_654 . C24A C24 C23A 79(6) 2_654 2_654 C24A C24 C23 84(6) 2_654 . C23A C24 C23 5.5(5) 2_654 . C24A C24 C25A 76(6) 2_654 2_654 C23A C24 C25A 123.4(5) 2_654 2_654 C23 C24 C25A 127.5(5) . 2_654 C24A C24 C25 76(6) 2_654 . C23A C24 C25 119.1(6) 2_654 . C23 C24 C25 123.1(6) . . C25A C24 C25 5.0(5) 2_654 . C24A C24 H24 110(6) 2_654 . C23A C24 H24 117.6(12) 2_654 . C23 C24 H24 113.8(11) . . C25A C24 H24 118.5(9) 2_654 . C25 C24 H24 123.1(11) . . C25A C25 N2A 149(7) 2_654 2_654 C25A C25 N2 154(7) 2_654 . N2A C25 N2 7.5(4) 2_654 . C25A C25 C24A 67(4) 2_654 2_654 N2A C25 C24A 128.2(8) 2_654 2_654 N2 C25 C24A 121.3(7) . 2_654 C25A C25 C24 68(4) 2_654 . N2A C25 C24 129.4(8) 2_654 . N2 C25 C24 122.3(7) . . C24A C25 C24 3.1(6) 2_654 . C25A C25 H25 84(6) 2_654 . N2A C25 H25 86(4) 2_654 . N2 C25 H25 93(4) . . C24A C25 H25 145(4) 2_654 . C24 C25 H25 144(5) . . C21 C21A N2 44(3) 2_654 2_654 C21 C21A C22A 113(2) 2_654 . N2 C21A C22A 124.8(5) 2_654 . C21 C21A C22 118(2) 2_654 2_654 N2 C21A C22 124.8(5) 2_654 2_654 C22A C21A C22 6.2(6) . 2_654 C21 C21A N2A 44(3) 2_654 . N2 C21A N2A 9.0(3) 2_654 . C22A C21A N2A 115.8(4) . . C22 C21A N2A 116.0(4) 2_654 . C21 C21A H21A 94(2) 2_654 . N2 C21A H21A 101.4(11) 2_654 . C22A C21A H21A 133.0(15) . . C22 C21A H21A 133.7(12) 2_654 . N2A C21A H21A 110.2(10) . . C22 C22A C21A 114(3) 2_654 . C22 C22A C23A 67(3) 2_654 . C21A C22A C23A 126.3(5) . . C22 C22A C23 62(3) 2_654 2_654 C21A C22A C23 129.6(5) . 2_654 C23A C22A C23 5.3(5) . 2_654 C22 C22A C21 121(3) 2_654 2_654 C21A C22A C21 9.1(4) . 2_654 C23A C22A C21 121.8(5) . 2_654 C23 C22A C21 125.7(5) 2_654 2_654 C22 C22A H22A 72(3) 2_654 . C21A C22A H22A 121.4(8) . . C23A C22A H22A 110.1(10) . . C23 C22A H22A 105.7(10) 2_654 . C21 C22A H22A 127.6(9) 2_654 . C23 C23A C22 111(5) 2_654 2_654 C23 C23A C24A 119(5) 2_654 . C22 C23A C24A 114.2(5) 2_654 . C23 C23A C24 116(5) 2_654 2_654 C22 C23A C24 115.2(5) 2_654 2_654 C24A C23A C24 3.5(6) . 2_654 C23 C23A C22A 117(5) 2_654 . C22 C23A C22A 6.8(6) 2_654 . C24A C23A C22A 111.4(4) . . C24 C23A C22A 112.8(4) 2_654 . C23 C23A C23 34(4) 2_654 . C22 C23A C23 119.7(7) 2_654 . C24A C23A C23 125.8(7) . . C24 C23A C23 124.4(7) 2_654 . C22A C23A C23 122.7(7) . . C23 C23A C23A 32(4) 2_654 2_654 C22 C23A C23A 121.1(4) 2_654 2_654 C24A C23A C23A 124.0(4) . 2_654 C24 C23A C23A 122.4(5) 2_654 2_654 C22A C23A C23A 124.5(4) . 2_654 C23 C23A C23A 3.0(5) . 2_654 C24 C24A C23A 97(6) 2_654 . C24 C24A C23 92(6) 2_654 2_654 C23A C24A C23 5.3(5) . 2_654 C24 C24A C25A 101(6) 2_654 . C23A C24A C25A 125.8(5) . . C23 C24A C25A 129.6(5) 2_654 . C24 C24A C25 101(6) 2_654 2_654 C23A C24A C25 121.2(6) . 2_654 C23 C24A C25 124.8(6) 2_654 2_654 C25A C24A C25 5.0(5) . 2_654 C24 C24A H24A 72(8) 2_654 . C23A C24A H24A 125(4) . . C23 C24A H24A 122(4) 2_654 . C25A C24A H24A 109(4) . . C25 C24A H24A 113(4) 2_654 . C25 C25A N2A 27(6) 2_654 . C25 C25A C24A 108(4) 2_654 . N2A C25A C24A 122.4(4) . . C25 C25A C24 107(4) 2_654 2_654 N2A C25A C24 123.5(4) . 2_654 C24A C25A C24 3.2(6) . 2_654 C25 C25A N2 24(7) 2_654 2_654 N2A C25A N2 6.5(3) . 2_654 C24A C25A N2 116.2(4) . 2_654 C24 C25A N2 117.1(4) 2_654 2_654 C25 C25A H25A 131(4) 2_654 . N2A C25A H25A 118.8(11) . . C24A C25A H25A 118.3(10) . . C24 C25A H25A 117.6(11) 2_654 . N2 C25A H25A 125.2(11) 2_654 . N2 N2A C25 147.8(16) 2_654 2_654 N2 N2A C25A 150.1(14) 2_654 . C25 N2A C25A 3.3(8) 2_654 . N2 N2A C21 34.3(10) 2_654 2_654 C25 N2A C21 117.4(6) 2_654 2_654 C25A N2A C21 118.7(4) . 2_654 N2 N2A O8 77.4(11) 2_654 2_654 C25 N2A O8 132.5(6) 2_654 2_654 C25A N2A O8 131.3(5) . 2_654 C21 N2A O8 110.0(5) 2_654 2_654 N2 N2A C21A 34.4(10) 2_654 . C25 N2A C21A 115.1(6) 2_654 . C25A N2A C21A 116.8(4) . . C21 N2A C21A 7.5(6) 2_654 . O8 N2A C21A 111.7(4) 2_654 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Dy1 O4 2.179(3) . Dy1 O7 2.250(3) . Dy1 O8 2.296(3) . Dy1 O2 2.343(3) . Dy1 O1 2.410(3) . Dy1 O3 2.458(3) . Dy1 O6 2.458(3) . Dy1 O5 2.544(3) . F1 C6 1.200(8) . F2 C6 1.226(8) . F3 C6 1.235(7) . F4 C10 1.238(8) . F5 C10 1.237(9) . F6 C10 1.307(7) . F7 C11 1.274(8) . F8 C11 1.348(8) . F9 C11 1.335(8) . F10 C15 1.194(8) . F11 C15 1.258(8) . F12 C15 1.364(7) . F13 C16 1.399(8) . F14 C16 1.228(11) . F15 C16 1.284(8) . F16 C20 1.304(7) . F17 C20 1.264(9) . F18 C20 1.455(7) . O1 N1 1.254(5) . O2 C7 1.181(6) . O3 C9 1.161(6) . O4 C12 1.282(6) . O5 C14 1.215(7) . O6 C17 1.248(6) . O7 C19 1.243(6) . O8 N2 1.483(5) . O8 N2A 1.519(5) 2_654 N1 C1 1.299(5) . N1 C5 1.428(5) . C1 C2 1.194(7) . C1 H1 0.9300 . C2 C3 1.528(6) . C2 H2 0.9300 . C3 C3 1.360(9) 5_755 C3 C4 1.410(5) . C4 C5 1.180(7) . C4 H4 0.9300 . C5 H5 0.9300 . C6 C7 1.620(6) . C7 C8 1.502(7) . C8 C9 1.442(6) . C8 H8 0.9300 . C9 C10 1.619(8) . C11 C12 1.396(8) . C12 C13 1.496(6) . C13 C14 1.253(8) . C13 H13 0.9300 . C14 C15 1.657(6) . C16 C17 1.509(8) . C17 C18 1.335(7) . C18 C19 1.369(7) . C18 H18 0.9300 . C19 C20 1.437(8) . N2 N2A 0.362(8) 2_654 N2 C21 1.136(8) . N2 C21A 1.314(7) 2_654 N2 C25 1.467(12) . N2 C25A 1.598(8) 2_654 C21 C21A 0.267(11) 2_654 C21 N2A 1.416(9) 2_654 C21 C22A 1.556(8) 2_654 C21 C22 1.654(10) . C21 H21 1.17(9) . C22 C22A 0.178(16) 2_654 C22 C23A 1.379(11) 2_654 C22 C23 1.442(11) . C22 C21A 1.513(8) 2_654 C22 H22 0.932(9) . C23 C23A 0.157(11) 2_654 C23 C23 1.462(10) 2_654 C23 C24A 1.472(10) 2_654 C23 C24 1.479(10) . C23 C22A 1.516(10) 2_654 C23 C23A 1.589(6) . C24 C24A 0.087(15) 2_654 C24 C23A 1.404(10) 2_654 C24 C25A 1.532(8) 2_654 C24 C25 1.581(10) . C24 H24 0.932(7) . C25 C25A 0.144(12) 2_654 C25 N2A 1.148(11) 2_654 C25 C24A 1.563(9) 2_654 C25 H25 1.06(7) . C21A C21 0.267(11) 2_654 C21A N2 1.314(7) 2_654 C21A C22A 1.433(7) . C21A C22 1.513(8) 2_654 C21A N2A 1.596(7) . C21A H21A 0.930(5) . C22A C22 0.178(16) 2_654 C22A C23A 1.439(10) . C22A C23 1.516(10) 2_654 C22A C21 1.556(8) 2_654 C22A H22A 0.931(7) . C23A C23 0.157(11) 2_654 C23A C22 1.379(11) 2_654 C23A C24A 1.390(9) . C23A C24 1.404(10) 2_654 C23A C23A 1.720(9) 2_654 C24A C24 0.087(15) 2_654 C24A C23 1.472(10) 2_654 C24A C25A 1.513(8) . C24A C25 1.563(9) 2_654 C24A H24A 0.96(7) . C25A C25 0.143(12) 2_654 C25A N2A 1.273(8) . C25A C24 1.532(8) 2_654 C25A N2 1.598(8) 2_654 C25A H25A 0.932(7) . N2A N2 0.362(8) 2_654 N2A C25 1.148(11) 2_654 N2A C21 1.416(9) 2_654 N2A O8 1.519(5) 2_654 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 Dy1 O1 N1 C1 62.4(4) . . Dy1 O1 N1 C5 -119.7(3) . . O1 N1 C1 C2 177.2(5) . . C5 N1 C1 C2 -0.4(8) . . N1 C1 C2 C3 2.0(8) . . C1 C2 C3 C3 179.0(7) . 5_755 C1 C2 C3 C4 -3.2(8) . . C3 C3 C4 C5 -179.4(6) 5_755 . C2 C3 C4 C5 2.6(8) . . C3 C4 C5 N1 -1.3(8) . . O1 N1 C5 C4 -177.3(5) . . C1 N1 C5 C4 0.1(9) . . Dy1 O2 C7 C8 -13.8(8) . . Dy1 O2 C7 C6 167.7(3) . . F1 C6 C7 O2 72.6(8) . . F2 C6 C7 O2 -174.5(5) . . F3 C6 C7 O2 -52.8(9) . . F1 C6 C7 C8 -106.0(8) . . F2 C6 C7 C8 6.9(8) . . F3 C6 C7 C8 128.6(8) . . O2 C7 C8 C9 -0.5(10) . . C6 C7 C8 C9 177.8(6) . . Dy1 O3 C9 C8 16.9(8) . . Dy1 O3 C9 C10 -163.2(4) . . C7 C8 C9 O3 -1.7(10) . . C7 C8 C9 C10 178.4(6) . . O3 C9 C10 F5 71.2(8) . . C8 C9 C10 F5 -108.9(8) . . O3 C9 C10 F4 -157.7(6) . . C8 C9 C10 F4 22.2(10) . . O3 C9 C10 F6 -44.9(9) . . C8 C9 C10 F6 135.0(7) . . Dy1 O4 C12 C11 -167.3(4) . . Dy1 O4 C12 C13 14.0(10) . . F7 C11 C12 O4 36.1(7) . . F9 C11 C12 O4 164.0(6) . . F8 C11 C12 O4 -74.6(7) . . F7 C11 C12 C13 -144.9(6) . . F9 C11 C12 C13 -17.0(8) . . F8 C11 C12 C13 104.5(6) . . O4 C12 C13 C14 -0.3(11) . . C11 C12 C13 C14 -178.9(6) . . Dy1 O5 C14 C13 -6.5(8) . . Dy1 O5 C14 C15 168.8(3) . . C12 C13 C14 O5 -3.3(8) . . C12 C13 C14 C15 -178.8(5) . . O5 C14 C15 F10 35.0(7) . . C13 C14 C15 F10 -149.5(6) . . O5 C14 C15 F11 149.7(6) . . C13 C14 C15 F11 -34.8(8) . . O5 C14 C15 F12 -85.3(8) . . C13 C14 C15 F12 90.3(7) . . Dy1 O6 C17 C18 24.2(9) . . Dy1 O6 C17 C16 -154.4(5) . . F14 C16 C17 O6 71.2(7) . . F15 C16 C17 O6 -174.2(7) . . F13 C16 C17 O6 -51.2(9) . . F14 C16 C17 C18 -107.4(7) . . F15 C16 C17 C18 7.1(11) . . F13 C16 C17 C18 130.2(7) . . O6 C17 C18 C19 5.0(10) . . C16 C17 C18 C19 -176.4(6) . . Dy1 O7 C19 C18 -15.9(9) . . Dy1 O7 C19 C20 160.5(4) . . C17 C18 C19 O7 -11.4(10) . . C17 C18 C19 C20 172.3(6) . . O7 C19 C20 F17 73.9(6) . . C18 C19 C20 F17 -109.2(6) . . O7 C19 C20 F16 -166.4(6) . . C18 C19 C20 F16 10.4(9) . . O7 C19 C20 F18 -46.6(8) . . C18 C19 C20 F18 130.2(6) . . Dy1 O8 N2 N2A 126.9(17) . 2_654 N2A O8 N2 C21 162(3) 2_654 . Dy1 O8 N2 C21 -71.0(11) . . N2A O8 N2 C21A 175(2) 2_654 2_654 Dy1 O8 N2 C21A -58.2(10) . 2_654 N2A O8 N2 C25 -8.3(15) 2_654 . Dy1 O8 N2 C25 118.6(6) . . N2A O8 N2 C25A -6.0(15) 2_654 2_654 Dy1 O8 N2 C25A 120.9(5) . 2_654 N2A N2 C21 C21A -103(4) 2_654 2_654 C25 N2 C21 C21A -87(2) . 2_654 O8 N2 C21 C21A 103(2) . 2_654 C25A N2 C21 C21A -89(2) 2_654 2_654 C21A N2 C21 N2A 103(4) 2_654 2_654 C25 N2 C21 N2A 16(3) . 2_654 O8 N2 C21 N2A -154(4) . 2_654 C25A N2 C21 N2A 14(3) 2_654 2_654 N2A N2 C21 C22A -27(3) 2_654 2_654 C21A N2 C21 C22A 76(2) 2_654 2_654 C25 N2 C21 C22A -11.0(15) . 2_654 O8 N2 C21 C22A 178.7(7) . 2_654 C25A N2 C21 C22A -13.4(14) 2_654 2_654 N2A N2 C21 C22 -33(3) 2_654 . C21A N2 C21 C22 69(2) 2_654 . C25 N2 C21 C22 -17.3(14) . . O8 N2 C21 C22 172.4(7) . . C25A N2 C21 C22 -19.8(13) 2_654 . C21A C21 C22 C22A -136(5) 2_654 2_654 N2 C21 C22 C22A 112(3) . 2_654 N2A C21 C22 C22A 105(3) 2_654 2_654 C21A C21 C22 C23A 135(3) 2_654 2_654 N2 C21 C22 C23A 22.5(15) . 2_654 N2A C21 C22 C23A 16.1(13) 2_654 2_654 C22A C21 C22 C23A -89(3) 2_654 2_654 C21A C21 C22 C23 131(3) 2_654 . N2 C21 C22 C23 18.8(16) . . N2A C21 C22 C23 12.3(13) 2_654 . C22A C21 C22 C23 -93(3) 2_654 . N2 C21 C22 C21A -113(4) . 2_654 N2A C21 C22 C21A -119(4) 2_654 2_654 C22A C21 C22 C21A 136(5) 2_654 2_654 C22A C22 C23 C23A -26(6) 2_654 2_654 C21A C22 C23 C23A 42(5) 2_654 2_654 C21 C22 C23 C23A 34(5) . 2_654 C22A C22 C23 C23 111(3) 2_654 2_654 C23A C22 C23 C23 137(6) 2_654 2_654 C21A C22 C23 C23 179.2(10) 2_654 2_654 C21 C22 C23 C23 171.3(10) . 2_654 C22A C22 C23 C24A -63(3) 2_654 2_654 C23A C22 C23 C24A -37(5) 2_654 2_654 C21A C22 C23 C24A 5.0(13) 2_654 2_654 C21 C22 C23 C24A -2.9(12) . 2_654 C22A C22 C23 C24 -66(3) 2_654 . C23A C22 C23 C24 -41(5) 2_654 . C21A C22 C23 C24 1.7(14) 2_654 . C21 C22 C23 C24 -6.2(12) . . C23A C22 C23 C22A 26(6) 2_654 2_654 C21A C22 C23 C22A 68(3) 2_654 2_654 C21 C22 C23 C22A 60(3) . 2_654 C22A C22 C23 C23A 115(3) 2_654 . C23A C22 C23 C23A 140(5) 2_654 . C21A C22 C23 C23A -177.3(8) 2_654 . C21 C22 C23 C23A 174.8(7) . . C23A C23 C24 C24A 25(8) 2_654 2_654 C22 C23 C24 C24A 68(6) . 2_654 C23 C23 C24 C24A -109(6) 2_654 2_654 C22A C23 C24 C24A 62(6) 2_654 2_654 C23A C23 C24 C24A -113(6) . 2_654 C22 C23 C24 C23A 43(5) . 2_654 C23 C23 C24 C23A -135(6) 2_654 2_654 C24A C23 C24 C23A -25(8) 2_654 2_654 C22A C23 C24 C23A 37(5) 2_654 2_654 C23A C23 C24 C23A -138(6) . 2_654 C23A C23 C24 C25A -42(5) 2_654 2_654 C22 C23 C24 C25A 1.2(13) . 2_654 C23 C23 C24 C25A -176.1(11) 2_654 2_654 C24A C23 C24 C25A -67(5) 2_654 2_654 C22A C23 C24 C25A -4.8(12) 2_654 2_654 C23A C23 C24 C25A -179.8(8) . 2_654 C23A C23 C24 C25 -44(5) 2_654 . C22 C23 C24 C25 -1.5(13) . . C23 C23 C24 C25 -178.8(11) 2_654 . C24A C23 C24 C25 -69(6) 2_654 . C22A C23 C24 C25 -7.4(12) 2_654 . C23A C23 C24 C25 177.5(8) . . N2A N2 C25 C25A 54(10) 2_654 2_654 C21 N2 C25 C25A -98(10) . 2_654 C21A N2 C25 C25A -108(10) 2_654 2_654 O8 N2 C25 C25A 75(10) . 2_654 C21 N2 C25 N2A -152(4) . 2_654 C21A N2 C25 N2A -162(4) 2_654 2_654 O8 N2 C25 N2A 20(3) . 2_654 C25A N2 C25 N2A -54(10) 2_654 2_654 N2A N2 C25 C24A 157(4) 2_654 2_654 C21 N2 C25 C24A 4.7(14) . 2_654 C21A N2 C25 C24A -5.4(13) 2_654 2_654 O8 N2 C25 C24A 177.1(8) . 2_654 C25A N2 C25 C24A 103(10) 2_654 2_654 N2A N2 C25 C24 160(4) 2_654 . C21 N2 C25 C24 8.2(14) . . C21A N2 C25 C24 -2.0(13) 2_654 . O8 N2 C25 C24 -179.5(8) . . C25A N2 C25 C24 106(10) 2_654 . C24A C24 C25 C25A 81(9) 2_654 2_654 C23A C24 C25 C25A 151(7) 2_654 2_654 C23 C24 C25 C25A 155(7) . 2_654 C24A C24 C25 N2A -68(6) 2_654 2_654 C23A C24 C25 N2A 0.8(17) 2_654 2_654 C23 C24 C25 N2A 5.1(18) . 2_654 C25A C24 C25 N2A -150(8) 2_654 2_654 C24A C24 C25 N2 -72(6) 2_654 . C23A C24 C25 N2 -2.5(14) 2_654 . C23 C24 C25 N2 1.8(15) . . C25A C24 C25 N2 -153(8) 2_654 . C23A C24 C25 C24A 69(6) 2_654 2_654 C23 C24 C25 C24A 74(6) . 2_654 C25A C24 C25 C24A -81(9) 2_654 2_654 C21 C21A C22A C22 -141(4) 2_654 2_654 N2 C21A C22A C22 -93(3) 2_654 2_654 N2A C21A C22A C22 -93(3) . 2_654 C21 C21A C22A C23A -63(3) 2_654 . N2 C21A C22A C23A -14.3(14) 2_654 . C22 C21A C22A C23A 78(3) 2_654 . N2A C21A C22A C23A -14.4(12) . . C21 C21A C22A C23 -68(3) 2_654 2_654 N2 C21A C22A C23 -19.5(14) 2_654 2_654 C22 C21A C22A C23 73(3) 2_654 2_654 N2A C21A C22A C23 -19.7(12) . 2_654 N2 C21A C22A C21 49(3) 2_654 2_654 C22 C21A C22A C21 141(4) 2_654 2_654 N2A C21A C22A C21 48(3) . 2_654 C22 C22A C23A C23 -26(6) 2_654 2_654 C21A C22A C23A C23 -130(5) . 2_654 C21 C22A C23A C23 -139(5) 2_654 2_654 C21A C22A C23A C22 -103(3) . 2_654 C23 C22A C23A C22 26(6) 2_654 2_654 C21 C22A C23A C22 -113(3) 2_654 2_654 C22 C22A C23A C24A 115(3) 2_654 . C21A C22A C23A C24A 11.7(12) . . C23 C22A C23A C24A 141(5) 2_654 . C21 C22A C23A C24A 2.2(11) 2_654 . C22 C22A C23A C24 112(3) 2_654 2_654 C21A C22A C23A C24 8.2(12) . 2_654 C23 C22A C23A C24 138(5) 2_654 2_654 C21 C22A C23A C24 -1.3(12) 2_654 2_654 C22 C22A C23A C23 -65(3) 2_654 . C21A C22A C23A C23 -168.8(7) . . C23 C22A C23A C23 -39(5) 2_654 . C21 C22A C23A C23 -178.3(7) 2_654 . C22 C22A C23A C23A -62(3) 2_654 2_654 C21A C22A C23A C23A -165.9(9) . 2_654 C23 C22A C23A C23A -36(5) 2_654 2_654 C21 C22A C23A C23A -175.4(8) 2_654 2_654 C23A C23 C23A C23 37(19) 2_654 2_654 C22 C23 C23A C23 -58(9) . 2_654 C24A C23 C23A C23 119(9) 2_654 2_654 C24 C23 C23A C23 123(9) . 2_654 C22A C23 C23A C23 -51(9) 2_654 2_654 C23A C23 C23A C22 120(10) 2_654 2_654 C22 C23 C23A C22 25.3(14) . 2_654 C23 C23 C23A C22 83(9) 2_654 2_654 C24A C23 C23A C22 -157.4(10) 2_654 2_654 C24 C23 C23A C22 -153.5(10) . 2_654 C22A C23 C23A C22 32.6(11) 2_654 2_654 C23A C23 C23A C24A -53(10) 2_654 . C22 C23 C23A C24A -148.1(10) . . C23 C23 C23A C24A -90(9) 2_654 . C24A C23 C23A C24A 29.2(13) 2_654 . C24 C23 C23A C24A 33.1(11) . . C22A C23 C23A C24A -140.7(10) 2_654 . C23A C23 C23A C24 -49(10) 2_654 2_654 C22 C23 C23A C24 -144.1(10) . 2_654 C23 C23 C23A C24 -86(9) 2_654 2_654 C24A C23 C23A C24 33.1(11) 2_654 2_654 C24 C23 C23A C24 37.1(13) . 2_654 C22A C23 C23A C24 -136.8(10) 2_654 2_654 C23A C23 C23A C22A 127(10) 2_654 . C22 C23 C23A C22A 32.5(11) . . C23 C23 C23A C22A 91(9) 2_654 . C24A C23 C23A C22A -150.3(10) 2_654 . C24 C23 C23A C22A -146.3(10) . . C22A C23 C23A C22A 39.8(13) 2_654 . C22 C23 C23A C23A -95(10) . 2_654 C23 C23 C23A C23A -37(19) 2_654 2_654 C24A C23 C23A C23A 83(10) 2_654 2_654 C24 C23 C23A C23A 86(10) . 2_654 C22A C23 C23A C23A -87(10) 2_654 2_654 C23 C23A C24A C24 26(8) 2_654 2_654 C22 C23A C24A C24 -107(6) 2_654 2_654 C22A C23A C24A C24 -114(6) . 2_654 C23 C23A C24A C24 66(6) . 2_654 C23A C23A C24A C24 63(6) 2_654 2_654 C22 C23A C24A C23 -134(6) 2_654 2_654 C24 C23A C24A C23 -26(8) 2_654 2_654 C22A C23A C24A C23 -141(6) . 2_654 C23 C23A C24A C23 40(5) . 2_654 C23A C23A C24A C23 37(5) 2_654 2_654 C23 C23A C24A C25A 136(5) 2_654 . C22 C23A C24A C25A 2.1(13) 2_654 . C24 C23A C24A C25A 110(6) 2_654 . C22A C23A C24A C25A -4.7(12) . . C23 C23A C24A C25A 175.7(7) . . C23A C23A C24A C25A 172.9(8) 2_654 . C23 C23A C24A C25 133(5) 2_654 2_654 C22 C23A C24A C25 -0.3(13) 2_654 2_654 C24 C23A C24A C25 107(6) 2_654 2_654 C22A C23A C24A C25 -7.1(12) . 2_654 C23 C23A C24A C25 173.4(8) . 2_654 C23A C23A C24A C25 170.5(9) 2_654 2_654 C24 C24A C25A C25 84(9) 2_654 2_654 C23A C24A C25A C25 -24(7) . 2_654 C23 C24A C25A C25 -19(7) 2_654 2_654 C24 C24A C25A N2A 109(6) 2_654 . C23A C24A C25A N2A 1.9(13) . . C23 C24A C25A N2A 6.7(14) 2_654 . C25 C24A C25A N2A 26(7) 2_654 . C23A C24A C25A C24 -108(6) . 2_654 C23 C24A C25A C24 -103(6) 2_654 2_654 C25 C24A C25A C24 -84(9) 2_654 2_654 C24 C24A C25A N2 107(6) 2_654 2_654 C23A C24A C25A N2 -0.1(12) . 2_654 C23 C24A C25A N2 4.7(13) 2_654 2_654 C25 C24A C25A N2 24(7) 2_654 2_654 C25 C25A N2A N2 48(10) 2_654 2_654 C24A C25A N2A N2 -16(4) . 2_654 C24 C25A N2A N2 -13(4) 2_654 2_654 C24A C25A N2A C25 -64(9) . 2_654 C24 C25A N2A C25 -60(9) 2_654 2_654 N2 C25A N2A C25 -48(10) 2_654 2_654 C25 C25A N2A C21 68(10) 2_654 2_654 C24A C25A N2A C21 4.0(12) . 2_654 C24 C25A N2A C21 7.6(12) 2_654 2_654 N2 C25A N2A C21 20(3) 2_654 2_654 C25 C25A N2A O8 -114(9) 2_654 2_654 C24A C25A N2A O8 -177.8(6) . 2_654 C24 C25A N2A O8 -174.2(7) 2_654 2_654 N2 C25A N2A O8 -161(4) 2_654 2_654 C25 C25A N2A C21A 60(10) 2_654 . C24A C25A N2A C21A -4.2(11) . . C24 C25A N2A C21A -0.6(11) 2_654 . N2 C25A N2A C21A 12(3) 2_654 . C21 C21A N2A N2 -84(4) 2_654 2_654 C22A C21A N2A N2 179(100) . 2_654 C22 C21A N2A N2 172(3) 2_654 2_654 C21 C21A N2A C25 110(2) 2_654 2_654 N2 C21A N2A C25 -166(3) 2_654 2_654 C22A C21A N2A C25 13.0(11) . 2_654 C22 C21A N2A C25 6.1(12) 2_654 2_654 C21 C21A N2A C25A 107(2) 2_654 . N2 C21A N2A C25A -169(3) 2_654 . C22A C21A N2A C25A 9.8(10) . . C22 C21A N2A C25A 3.0(10) 2_654 . N2 C21A N2A C21 84(4) 2_654 2_654 C22A C21A N2A C21 -97(3) . 2_654 C22 C21A N2A C21 -104(3) 2_654 2_654 C21 C21A N2A O8 -78(2) 2_654 2_654 N2 C21A N2A O8 6(3) 2_654 2_654 C22A C21A N2A O8 -175.3(6) . 2_654 C22 C21A N2A O8 177.8(6) 2_654 2_654