#------------------------------------------------------------------------------ #$Date: 2021-07-31 11:33:50 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564293.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_1564293 loop_ _publ_author_name 'Li, Xi-Li' 'Li, Junfeng' 'Wang, Ailing' 'Liu, Cai-Ming' 'Cui, Minghui' 'Zhang, Yi-Quan' _publ_section_title ; Observation of field-induced single-ion magnet behavior in a mononuclear DyIII complex by co-crystallization of a square-planar CuII complex ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119718 _journal_paper_doi 10.1016/j.ica.2020.119718 _journal_volume 510 _journal_year 2020 _chemical_formula_moiety 'C15 H7 Dy F18 O8,C10 H14 Cu O4' _chemical_formula_sum 'C25 H21 Cu Dy F18 O12' _chemical_formula_weight 1081.46 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 111.796(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4905(5) _cell_length_b 19.9973(7) _cell_length_c 16.5143(8) _cell_measurement_reflns_used 7927 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.314 _cell_measurement_theta_min 3.256 _cell_volume 3830.0(3) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2013)' _computing_data_reduction APEX2 _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS (Bruker, 2000)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'PHOTON 100 CMOS detector' _diffrn_measurement_method 'omega scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_unetI/netI 0.0349 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 25684 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.096 _diffrn_reflns_theta_max 25.096 _diffrn_reflns_theta_min 3.276 _exptl_absorpt_coefficient_mu 2.632 _exptl_absorpt_correction_T_max 0.504 _exptl_absorpt_correction_T_min 0.414 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2012' _exptl_crystal_colour 'Dark Green' _exptl_crystal_density_diffrn 1.876 _exptl_crystal_description block _exptl_crystal_F_000 2096 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.26 _exptl_transmission_factor_max 0.5 _exptl_transmission_factor_min 0.4 _refine_diff_density_max 0.767 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 587 _refine_ls_number_reflns 6799 _refine_ls_number_restraints 39 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+2.0187P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0987 _refine_ls_wR_factor_ref 0.1112 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5190 _reflns_number_total 6799 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 2.cif _cod_data_source_block 2 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1564293 _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_estimated_absorpt_t_min 0.5 _shelx_estimated_absorpt_t_max 0.6 _shelx_res_file ; 11.res created by SHELXL-2014/7 TITL 11 in P2(1)/c CELL 0.71073 12.4905 19.9973 16.5143 90 111.796 90 ZERR 4 0.0005 0.0007 0.0008 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H O F Cu Dy UNIT 100 84 48 72 4 4 OMIT -3.00 50.20 L.S. 50 ACTA BOND $h FMAP 2 PLAN 2 ISOR 0.01 F7A ISOR 0.01 F8B ISOR 0.01 F9 DFIX 1.25 0.01 C6 F9 delu 0.001 F7B C6 delu 0.001 F18A C15 delu 0.001 F8B C6 delu 0.001 F2 C1 delu 0.001 F1 C1 delu 0.001 F9 C6 delu 0.001 C2 C1 delu 0.001 F13 C11 ISOR 0.01 C1 ISOR F13 HTAB TEMP 19.85 WGHT 0.060400 2.018700 FVAR 0.07697 0.45502 0.44696 0.47004 0.36314 0.60133 0.19032 PART 2 F3B 4 0.189922 0.506512 1.026870 -21.00000 0.14207 0.10508 = 0.08545 -0.07015 0.06542 -0.03901 PART 0 C2 1 0.178411 0.424818 0.920047 11.00000 0.07570 0.06591 = 0.07066 -0.01654 0.02723 -0.00858 C3 1 0.063365 0.433211 0.871930 11.00000 0.08253 0.05967 = 0.09156 -0.01229 0.02573 0.00738 AFIX 43 H3 2 0.029702 0.474598 0.872516 11.00000 -1.20000 AFIX 0 C4 1 -0.003864 0.382465 0.822847 11.00000 0.05974 0.06722 = 0.08304 -0.00043 0.03178 0.00765 C5 1 -0.132346 0.395830 0.775399 11.00000 0.06818 0.09104 = 0.13865 -0.03584 0.01760 0.02585 C6 1 0.394875 0.073632 0.829690 11.00000 0.07489 0.10312 = 0.14953 -0.00294 0.03839 0.02914 C7 1 0.297343 0.126602 0.797694 11.00000 0.05880 0.06394 = 0.10451 0.00441 0.03321 0.01215 C8 1 0.210140 0.116944 0.717142 11.00000 0.07876 0.05682 = 0.09166 -0.01196 0.02566 0.00913 AFIX 43 H8 2 0.209404 0.078135 0.685909 11.00000 -1.20000 AFIX 0 C9 1 0.125438 0.163305 0.682877 11.00000 0.07137 0.05708 = 0.07152 -0.00840 0.02289 -0.00429 C10 1 0.034399 0.150727 0.592225 11.00000 0.09911 0.07429 = 0.09393 -0.02419 0.01591 -0.00386 C11 1 0.599430 0.311781 0.924446 11.00000 0.05015 0.12969 = 0.07971 0.00779 0.01562 -0.00800 C12 1 0.488927 0.294041 0.938683 11.00000 0.04671 0.07188 = 0.06893 -0.00853 0.01821 -0.00462 C13 1 0.499006 0.273359 1.021021 11.00000 0.05492 0.10812 = 0.05992 -0.00278 0.00245 -0.01550 AFIX 43 H13 2 0.572309 0.272383 1.064408 11.00000 -1.20000 AFIX 0 C14 1 0.406891 0.253998 1.043017 11.00000 0.06339 0.07843 = 0.05779 -0.00169 0.01064 -0.01489 C15 1 0.431840 0.235934 1.138192 11.00000 0.08732 0.13688 = 0.06459 -0.00901 0.01254 -0.03477 C16 1 1.081532 -0.163895 0.967947 11.00000 0.11653 0.05823 = 0.10454 0.00598 0.02947 0.01576 AFIX 137 H16A 2 1.024916 -0.176776 0.991484 11.00000 -1.50000 H16B 2 1.157103 -0.174749 1.008916 11.00000 -1.50000 H16C 2 1.067592 -0.187436 0.914325 11.00000 -1.50000 AFIX 0 C17 1 1.073674 -0.089828 0.950898 11.00000 0.06829 0.06214 = 0.06850 0.00206 0.02398 0.01159 C18 1 1.161355 -0.048021 1.000570 11.00000 0.06363 0.07309 = 0.06886 0.00926 0.01111 0.01302 AFIX 43 H18 2 1.221063 -0.066931 1.047150 11.00000 -1.20000 AFIX 0 C19 1 1.167349 0.019705 0.986500 11.00000 0.05088 0.07399 = 0.06061 0.00103 0.02029 0.00187 C20 1 1.271740 0.059910 1.041144 11.00000 0.06481 0.10883 = 0.07581 0.00806 0.00695 -0.01211 AFIX 137 H20A 2 1.251909 0.087967 1.080642 11.00000 -1.50000 H20B 2 1.296830 0.087199 1.003729 11.00000 -1.50000 H20C 2 1.332747 0.030085 1.073749 11.00000 -1.50000 AFIX 0 C21 1 0.597330 -0.013897 0.694587 11.00000 0.06392 0.10210 = 0.09116 -0.01880 0.01080 -0.01550 AFIX 137 H21A 2 0.600634 -0.036052 0.643996 11.00000 -1.50000 H21B 2 0.533493 0.016659 0.677237 11.00000 -1.50000 H21C 2 0.587487 -0.046497 0.733932 11.00000 -1.50000 AFIX 0 C22 1 0.707690 0.024048 0.739429 11.00000 0.05420 0.08670 = 0.05539 -0.01220 0.01346 0.00310 C23 1 0.710052 0.091600 0.734298 11.00000 0.05246 0.07990 = 0.08617 -0.00133 0.00427 0.01315 AFIX 43 H23 2 0.639781 0.112926 0.706254 11.00000 -1.20000 AFIX 0 C24 1 0.806228 0.131903 0.766495 11.00000 0.06941 0.06850 = 0.07445 0.01033 0.01592 0.01475 C25 1 0.800636 0.204901 0.748302 11.00000 0.08568 0.06782 = 0.15496 0.02404 0.00039 0.00968 AFIX 137 H25A 2 0.849889 0.215491 0.717206 11.00000 -1.50000 H25B 2 0.825682 0.229143 0.802327 11.00000 -1.50000 H25C 2 0.722728 0.217204 0.713624 11.00000 -1.50000 AFIX 0 CU1 5 0.942862 0.020484 0.854984 11.00000 0.05290 0.05246 = 0.06529 -0.00106 0.01216 -0.00039 DY1 6 0.207751 0.273079 0.847256 11.00000 0.04420 0.05156 = 0.05959 -0.00038 0.01204 -0.00066 F4 4 -0.188596 0.380103 0.821443 11.00000 0.07694 0.50585 = 0.17515 -0.03825 0.06857 0.03066 F5 4 -0.153636 0.457331 0.752645 11.00000 0.10836 0.08927 = 0.48537 -0.04170 -0.04843 0.04405 F6 4 -0.177746 0.363197 0.704125 11.00000 0.07882 0.13224 = 0.13658 -0.01222 -0.00216 0.02043 PART 2 F7B 4 0.490679 0.099426 0.833175 -71.00000 0.08141 0.15009 = 0.32859 0.05084 0.08713 0.04441 F8B 4 0.357122 0.027248 0.874897 -61.00000 0.13723 0.09763 = 0.14149 0.02805 0.03015 0.04059 PART 0 F9 4 0.389028 0.027641 0.774893 11.00000 0.16516 0.15146 = 0.22596 -0.05102 0.05045 0.08003 F10 4 0.032325 0.088767 0.564999 11.00000 0.14017 0.08175 = 0.10744 -0.03691 0.01683 -0.00857 F11 4 -0.066897 0.167089 0.587566 11.00000 0.08271 0.18515 = 0.16157 -0.08868 -0.01292 0.00556 F12 4 0.055930 0.189016 0.533686 11.00000 0.22856 0.12878 = 0.08768 0.00246 0.02816 -0.02333 F13 4 0.626877 0.261985 0.883960 11.00000 0.12740 0.21526 = 0.23408 -0.07261 0.11500 -0.02186 PART 2 F14B 4 0.582526 0.348489 0.858745 -51.00000 0.06504 0.25158 = 0.13129 0.07469 0.04317 -0.00377 F15B 4 0.692626 0.300884 0.990108 -41.00000 0.03963 0.28608 = 0.12567 0.07063 0.01628 0.00818 PART 0 F16 4 0.489206 0.278546 1.190469 11.00000 0.26076 0.27370 = 0.06931 -0.03443 0.03781 -0.16102 PART 2 F18B 4 0.351135 0.208868 1.149713 -31.00000 0.14992 0.32249 = 0.06028 0.02545 0.01974 -0.14378 PART 0 O1 3 0.237449 0.375513 0.921341 11.00000 0.06833 0.06634 = 0.07835 -0.01493 0.01646 -0.00153 O2 3 0.028237 0.324720 0.812156 11.00000 0.04965 0.05693 = 0.09815 -0.01201 0.02399 0.00166 O3 3 0.309461 0.173504 0.849260 11.00000 0.06077 0.07168 = 0.08710 -0.00874 0.01113 0.01680 O4 3 0.111998 0.218077 0.715816 11.00000 0.06494 0.05675 = 0.06681 -0.00722 0.01156 0.00375 O5 3 0.398824 0.300203 0.873207 11.00000 0.04433 0.08327 = 0.06371 0.00428 0.01145 -0.00316 O6 3 0.304723 0.248905 0.994420 11.00000 0.05561 0.08208 = 0.06533 0.00593 0.01555 -0.00785 O7 3 0.198767 0.348148 0.733687 11.00000 0.05780 0.06566 = 0.06610 0.00932 0.01133 -0.00608 AFIX 3 H7A 2 0.136746 0.351699 0.689177 11.00000 -1.20000 H7B 2 0.257456 0.371297 0.737317 11.00000 -1.20000 AFIX 0 O8 3 0.095191 0.194123 0.888983 11.00000 0.05263 0.07459 = 0.08618 0.02164 0.01459 -0.00655 AFIX 3 H8A 2 0.025781 0.186773 0.855633 11.00000 -1.20000 H8B 2 0.124141 0.173503 0.937266 11.00000 -1.20000 AFIX 0 O9 3 0.982631 -0.070282 0.889892 11.00000 0.06414 0.05637 = 0.08045 -0.00343 0.01469 0.00436 O10 3 1.089019 0.054069 0.930434 11.00000 0.05610 0.05894 = 0.07735 0.00241 0.01088 -0.00092 O11 3 0.795149 -0.011917 0.781457 11.00000 0.05975 0.06748 = 0.06646 -0.01218 0.00701 -0.00214 O12 3 0.906701 0.109894 0.813241 11.00000 0.06120 0.05933 = 0.07816 0.00768 0.01115 -0.00128 F2 4 0.218112 0.539180 0.941738 11.00000 0.29019 0.10801 = 0.26690 -0.02178 0.02620 -0.05846 F1 4 0.342320 0.491129 0.982859 11.00000 0.14109 0.19823 = 0.23874 -0.12019 0.07038 -0.07823 C1 1 0.244413 0.479074 0.989564 11.00000 0.10918 0.09285 = 0.16583 -0.06512 0.02484 -0.03108 PART 1 F3A 4 0.301047 0.455229 1.064245 21.00000 0.11650 0.12493 = 0.03861 -0.02361 -0.01843 -0.05123 PART 0 F17A 4 0.528767 0.200821 1.170846 10.50000 0.14361 0.19980 = 0.08689 0.03981 0.01079 0.03621 F17B 4 0.441207 0.174962 1.151316 10.50000 0.27417 0.11152 = 0.09330 0.03763 -0.01236 -0.04751 PART 1 F18A 4 0.344330 0.254547 1.161526 31.00000 0.22512 0.28653 = 0.09716 0.00856 0.10159 0.06283 F15A 4 0.677665 0.335454 0.988142 41.00000 0.07569 0.20379 = 0.11049 -0.03837 0.01289 -0.08893 F14A 4 0.600722 0.375969 0.907403 51.00000 0.08479 0.09359 = 0.28284 0.05574 0.06510 -0.03007 F8A 4 0.420757 0.055402 0.908999 61.00000 0.22148 0.23560 = 0.15403 0.10974 0.10901 0.16158 F7A 4 0.476185 0.092049 0.894881 71.00000 0.05753 0.08220 = 0.08937 0.01297 0.01709 0.01718 PART 0 HKLF 4 REM 11 in P2(1)/c REM R1 = 0.0389 for 5190 Fo > 4sig(Fo) and 0.0569 for all 6799 data REM 587 parameters refined using 39 restraints END WGHT 0.0594 2.1732 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y-1/2, -z+3/2 HTAB C21 F1_$1 EQIV $2 -x+1, y+1/2, -z+3/2 HTAB O7 O9_$2 EQIV $3 x-1, y, z HTAB O8 O12_$3 HTAB O8 O10_$3 REM Highest difference peak 0.767, deepest hole -0.657, 1-sigma level 0.082 Q1 1 0.1838 0.5282 0.9959 11.00000 0.05 0.55 Q2 1 0.3786 0.2255 0.9556 11.00000 0.05 0.52 ; _shelx_res_checksum 97506 _shelx_hkl_file ; 0 0 -3 0.09 0.08 0 0 3 0.40 0.16 0 0 -3 0.62 0.22 0 0 -4 156.89 1.82 0 0 -4 150.38 2.37 0 0 -4 151.68 1.91 0 0 4 158.68 2.45 0 0 5 0.08 0.18 0 0 -5 -0.01 0.20 0 0 -5 0.02 0.10 0 0 -6 322.27 3.23 0 0 -6 325.79 4.25 0 0 6 316.41 4.49 0 0 -7 0.27 0.33 0 0 7 0.23 0.27 0 0 -7 0.00 0.14 0 0 8 7.16 0.81 0 0 -8 5.89 0.53 0 0 -8 6.75 0.77 0 0 9 -0.17 0.29 0 0 -9 0.28 0.36 0 0 10 119.83 3.50 0 0 -10 117.93 3.48 0 0 -11 0.42 0.46 0 0 -12 8.83 1.13 0 0 -13 0.87 0.62 0 0 -14 27.30 2.12 0 0 -15 0.20 0.58 0 0 -16 6.84 1.23 0 0 -17 0.11 0.62 0 0 -18 -0.34 0.75 0 0 -19 0.01 0.67 0 1 3 84.95 1.41 0 1 -3 80.86 1.26 0 1 -3 79.35 1.53 0 -1 -3 79.07 1.44 0 -1 -3 79.47 1.63 0 -1 -4 138.01 2.19 0 -1 -4 138.54 2.36 0 1 -4 138.79 1.87 0 -1 -4 138.92 1.58 0 1 -4 143.62 2.35 0 -1 4 141.55 1.92 0 1 4 141.52 2.27 0 -1 4 138.08 1.85 0 -1 -5 -0.06 0.16 0 1 -5 0.17 0.12 0 1 -5 0.01 0.18 0 -1 5 -0.05 0.12 0 1 5 0.33 0.20 0 -1 -5 -0.02 0.23 0 -1 -5 0.11 0.09 0 -1 -6 263.45 3.77 0 -1 6 260.78 3.47 0 1 6 266.32 3.93 0 1 -6 260.88 3.10 0 -1 -6 259.14 2.70 0 -1 -6 264.87 3.42 0 1 -6 255.57 3.91 0 -1 -7 28.25 1.40 0 1 -7 27.97 1.40 0 -1 -7 28.30 0.98 0 1 7 29.25 1.39 0 -1 7 28.47 1.30 0 1 -7 27.93 1.11 0 -1 -7 28.10 1.15 0 -1 -8 108.38 2.08 0 -1 8 111.11 2.85 0 1 8 112.83 2.88 0 1 -8 107.17 2.95 0 -1 -8 107.60 2.89 0 -1 -9 2.95 0.39 0 1 9 3.58 0.55 0 -1 9 3.61 0.60 0 -1 -9 3.45 0.67 0 1 -9 3.34 0.68 0 1 -10 8.33 1.01 0 1 10 8.37 0.86 0 -1 -10 8.19 0.99 0 -1 -11 7.12 0.99 0 1 -11 7.42 1.02 0 -1 -12 29.91 1.96 0 1 -12 33.33 2.11 0 1 -13 0.16 0.59 0 -1 -13 0.92 0.66 0 1 -14 13.04 1.53 0 -1 -14 10.58 1.35 0 1 -15 0.80 0.66 0 -1 -15 0.66 0.73 0 1 -16 2.07 0.78 0 -1 -16 2.54 0.93 0 1 -17 -0.70 0.78 0 -1 -17 -0.67 0.76 0 1 -18 3.10 1.03 0 -1 -18 2.69 1.03 0 -1 -19 -0.18 0.70 0 1 -19 0.06 0.67 0 -2 2 33.15 1.02 0 -2 -2 33.12 0.82 0 -2 -3 6.83 0.45 0 2 3 6.63 0.35 0 2 -3 6.67 0.41 0 2 -3 6.50 0.49 0 -2 -3 6.68 0.38 0 2 -4 206.09 2.98 0 -2 -4 216.36 2.80 0 2 -4 204.05 2.48 0 -2 -4 196.34 2.66 0 2 4 207.40 2.22 0 -2 5 34.47 1.09 0 -2 -5 33.31 1.22 0 2 -5 33.02 1.32 0 2 5 35.16 1.05 0 -2 -5 32.57 1.36 0 2 -5 33.53 1.09 0 -2 -5 33.74 0.81 0 -2 -6 198.31 3.28 0 -2 6 203.62 2.83 0 2 6 206.00 2.84 0 -2 -6 207.67 2.25 0 -2 -6 195.55 3.48 0 -2 6 211.80 2.95 0 2 -6 206.31 3.56 0 2 -6 205.12 2.91 0 -2 -7 2.38 0.51 0 -2 7 2.85 0.41 0 2 -7 2.74 0.51 0 2 -7 2.51 0.35 0 2 7 2.57 0.36 0 -2 -7 1.98 0.38 0 -2 -7 2.28 0.28 0 -2 -8 0.06 0.21 0 2 8 0.10 0.15 0 -2 8 -0.09 0.24 0 2 -8 0.35 0.35 0 -2 -8 0.01 0.15 0 -2 -8 0.55 0.44 0 2 -9 6.60 0.83 0 2 9 5.94 0.62 0 -2 -9 5.82 0.79 0 -2 -9 5.01 0.46 0 -2 -9 6.31 0.66 0 -2 9 6.71 0.72 0 -2 -10 28.00 1.15 0 2 10 28.28 1.38 0 -2 -10 29.43 1.74 0 2 -10 28.41 1.78 0 -2 -11 1.62 0.60 0 2 -11 1.56 0.59 0 2 -12 8.07 1.11 0 -2 -12 7.98 1.10 0 -2 -13 0.44 0.58 0 2 -13 0.07 0.50 0 2 -14 1.91 0.79 0 -2 -14 1.23 0.70 0 -2 -15 0.33 0.60 0 2 -15 0.21 0.53 0 2 -16 6.93 1.31 0 -2 -16 6.68 1.23 0 -2 -17 0.03 0.69 0 2 -17 0.46 0.72 0 -2 -18 0.33 0.77 0 2 -18 0.19 0.65 0 -2 -19 1.04 0.84 0 2 -19 0.91 0.77 0 3 -1 278.90 2.35 0 -3 1 289.49 2.67 0 -3 -1 286.14 2.36 0 -3 -1 283.67 2.44 0 3 -2 23.84 0.76 0 -3 -2 25.06 0.58 0 -3 2 24.33 0.92 0 -3 -2 23.76 0.67 0 -3 -2 24.78 0.76 0 -3 -3 199.03 2.43 0 3 3 192.89 1.85 0 -3 -3 194.87 2.04 0 3 3 192.04 2.04 0 3 -3 195.90 2.38 0 -3 3 193.26 3.05 0 -3 -4 6.95 0.52 0 -3 4 7.18 0.69 0 3 -4 7.11 0.60 0 3 4 6.62 0.41 0 3 -4 7.20 0.50 0 -3 -4 7.52 0.46 0 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139.57 2.01 -2 -3 7 32.52 1.24 2 -3 -7 32.55 1.38 2 3 -7 32.29 1.41 2 -3 -7 29.86 0.96 -2 3 7 33.18 1.32 -2 -3 7 32.88 1.25 -2 3 7 32.01 0.65 -2 -3 6 89.78 1.88 -2 3 6 90.67 1.30 2 -3 -6 88.04 1.18 2 3 -6 89.81 2.07 2 -3 -6 86.43 2.10 -2 3 6 85.19 0.90 -2 3 6 87.61 2.02 -2 -3 6 89.87 1.97 -2 -3 5 16.57 0.74 2 3 -5 16.27 0.80 -2 3 5 16.54 0.55 2 -3 -5 16.40 0.44 2 -3 -5 17.52 0.88 2 -3 -5 16.46 0.80 2 -3 -4 132.17 1.45 2 -3 -4 135.09 2.22 2 -3 -4 131.28 2.23 -2 -3 4 133.77 2.30 -2 -3 4 131.36 1.73 2 3 -4 132.20 1.96 2 -3 -3 7.08 0.42 -2 -3 3 6.46 0.32 2 -3 -3 6.89 0.53 -2 -3 3 7.03 0.41 2 -3 -3 5.99 0.46 2 -3 -3 6.94 0.47 2 3 -3 7.14 0.38 2 -3 -2 736.66 4.70 -2 -3 2 749.75 2.99 -2 -3 1 63.71 1.26 2 -3 -1 63.58 1.40 -2 -3 0 274.42 2.78 -2 -3 0 270.23 1.71 2 3 0 270.05 3.32 2 -3 0 274.26 2.69 2 -3 0 275.83 3.21 -2 -3 0 278.55 1.77 2 3 0 268.34 2.70 2 3 0 270.93 1.79 -2 -3 -1 26.06 0.73 -2 -3 -1 24.72 0.91 -2 -3 -1 24.37 0.88 2 3 1 24.03 0.85 2 -3 1 24.53 1.07 -2 -3 -2 81.14 1.53 2 -3 2 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0.65 14 -2 -9 1.44 0.71 -14 -2 8 3.94 1.09 -14 2 8 7.48 1.34 -14 -2 8 4.70 0.95 14 -2 -8 4.74 1.08 -14 -2 7 0.70 0.51 14 -2 -7 0.17 0.47 -14 -2 6 0.71 0.49 14 2 -6 1.50 0.66 14 -2 -6 0.37 0.49 -14 -2 5 0.87 0.50 14 2 -5 -0.32 0.52 14 -2 -5 -0.41 0.58 -14 -2 4 9.13 1.38 14 2 -4 7.59 1.35 14 -2 -4 8.38 1.40 -14 -2 3 1.20 0.70 14 2 -3 0.74 0.63 14 -2 -3 0.84 0.63 -14 -2 2 3.58 0.99 14 2 -2 3.49 0.98 14 -2 -2 2.27 0.79 -14 -2 1 -0.35 0.48 14 2 -1 0.14 0.46 14 -2 -1 0.32 0.65 -14 -2 0 4.12 1.00 14 2 0 2.48 0.83 14 -2 0 3.68 0.98 -14 -2 -1 -0.12 0.46 14 2 1 1.53 0.82 14 -2 1 1.07 0.67 -14 -3 15 -0.65 0.60 -14 3 15 0.25 0.46 -14 -3 15 1.21 0.66 -14 -3 14 0.95 0.82 -14 3 14 0.64 0.56 -14 -3 14 -0.24 0.63 -14 -3 13 0.96 0.70 -14 3 13 1.60 0.75 -14 -3 13 0.84 0.65 -14 -3 12 3.87 1.19 -14 3 12 2.73 0.90 -14 -3 11 0.14 0.46 -14 3 11 -0.11 0.62 -14 -3 10 1.57 0.85 -14 3 10 2.43 0.86 -14 -3 9 0.89 0.72 -14 3 9 0.61 0.48 14 -3 -9 0.31 0.51 -14 -3 8 2.77 0.94 -14 3 8 2.62 0.86 -14 -3 8 3.01 0.83 14 -3 -8 3.14 0.86 -14 -3 7 0.97 0.63 -14 -3 7 1.29 0.62 14 -3 -7 1.36 0.61 -14 -3 6 3.55 0.89 14 -3 -6 2.20 0.72 -14 -3 5 -0.21 0.53 14 3 -5 -0.20 0.49 14 -3 -5 0.28 0.57 -14 -3 4 -0.01 0.43 14 3 -4 1.18 0.78 14 -3 -4 0.32 0.55 -14 -3 3 2.39 0.76 14 3 -3 3.41 1.02 14 -3 -3 2.02 0.81 -14 -3 2 5.81 1.14 14 3 -2 7.74 1.40 14 -3 -2 6.34 1.28 -14 -3 1 -0.07 0.51 14 3 -1 1.18 0.74 14 -3 -1 0.47 0.50 -14 -3 0 3.62 1.02 14 3 0 0.89 0.63 14 -3 0 4.04 1.06 -14 -3 -1 0.49 0.59 14 3 1 -0.13 0.63 14 -3 1 0.07 0.61 -14 -4 14 2.15 0.86 -14 4 14 2.37 0.88 -14 -4 14 1.81 0.75 -14 -4 13 0.00 0.52 -14 4 13 0.08 0.48 -14 -4 13 0.51 0.56 -14 -4 12 -0.29 0.51 -14 4 12 0.17 0.49 -14 -4 11 0.35 0.49 -14 4 11 0.79 0.50 -14 -4 10 5.15 1.25 -14 4 10 3.97 0.99 14 -4 -10 6.15 1.20 -14 -4 9 1.42 0.72 -14 4 9 3.08 0.96 -14 -4 9 1.23 0.51 14 -4 -9 3.56 0.98 -14 -4 8 -0.22 0.50 -14 4 8 0.67 0.68 -14 -4 8 0.60 0.45 14 -4 -8 0.14 0.53 -14 -4 7 -0.34 0.43 -14 -4 7 0.04 0.36 14 -4 -7 0.17 0.47 -14 -4 6 2.21 0.68 14 -4 -6 3.15 0.90 -14 -4 5 2.65 0.86 14 -4 -5 2.89 0.87 -14 -4 4 7.62 1.34 14 4 -4 7.99 1.42 14 -4 -4 6.72 1.23 -14 -4 3 0.03 0.41 14 4 -3 -0.45 0.72 14 -4 -3 -0.31 0.70 -14 -4 2 0.44 0.46 14 4 -2 0.70 0.63 14 -4 -2 1.77 0.87 -14 -4 1 0.55 0.64 14 4 -1 1.04 0.73 14 -4 -1 0.41 0.72 -14 -4 0 5.33 1.20 14 4 0 5.28 1.18 14 -4 0 5.20 1.23 -14 -4 -1 2.37 0.89 14 4 1 1.45 0.76 -14 -5 14 0.19 0.59 -14 5 14 0.54 0.59 -14 -5 14 0.51 0.58 -14 -5 13 1.20 0.75 -14 5 13 1.27 0.57 -14 -5 13 -0.49 0.60 -14 -5 12 2.28 0.99 -14 5 12 2.45 0.73 -14 -5 12 2.99 0.88 -14 -5 11 1.61 0.77 -14 5 11 0.93 0.60 -14 -5 10 -0.62 0.66 -14 5 10 0.10 0.62 14 -5 -10 0.36 0.61 -14 -5 9 -0.52 0.67 -14 5 9 -0.10 0.55 -14 -5 9 -0.58 0.41 14 -5 -9 -0.74 0.60 -14 -5 8 3.41 1.00 -14 -5 8 2.66 0.77 14 -5 -8 2.12 0.79 -14 -5 7 3.50 1.07 -14 -5 7 2.90 0.85 14 -5 -7 3.75 0.96 -14 -5 6 3.46 0.83 14 -5 -6 3.60 0.92 -14 -5 5 3.48 0.96 14 -5 -5 3.17 0.90 -14 -5 4 0.47 0.45 14 -5 -4 0.02 0.55 -14 -5 3 -0.26 0.53 14 5 -3 -0.32 0.63 14 -5 -3 -0.06 0.59 -14 -5 2 6.78 1.30 14 5 -2 5.52 1.18 14 -5 -2 6.05 1.33 -14 -5 1 6.33 1.30 14 5 -1 4.99 1.21 14 -5 -1 7.38 1.39 -14 -5 0 1.68 0.90 14 5 0 0.21 0.50 14 -5 0 1.27 0.82 -14 -6 14 0.89 0.67 -14 6 14 1.36 0.66 -14 -6 14 1.22 0.66 -14 -6 13 1.92 0.92 -14 6 13 0.68 0.50 -14 -6 13 0.74 0.55 -14 -6 12 0.94 0.67 -14 6 12 -0.23 0.51 -14 -6 12 -0.50 0.52 -14 -6 11 0.32 0.62 -14 6 11 -0.08 0.46 -14 -6 11 0.02 0.45 14 -6 -11 0.70 0.58 -14 -6 10 -0.74 0.73 -14 6 10 0.75 0.63 14 -6 -10 -0.12 0.54 14 -6 -10 0.70 1.15 -14 -6 9 2.47 0.85 -14 6 9 2.23 0.80 -14 -6 9 3.56 0.93 14 -6 -9 1.15 0.69 -14 -6 8 2.40 0.88 -14 -6 8 2.37 0.74 14 -6 -8 2.57 0.84 -14 -6 7 0.83 0.79 -14 -6 7 0.43 0.42 14 -6 -7 0.56 0.47 -14 -6 6 0.41 0.59 14 -6 -6 0.18 0.48 -14 -6 5 0.50 0.53 14 -6 -5 1.58 0.76 -14 -6 4 5.20 1.14 14 -6 -4 5.18 1.13 -14 -6 3 3.45 0.98 14 -6 -3 3.77 1.06 -14 -6 2 2.13 0.85 14 6 -2 1.42 0.82 14 -6 -2 2.16 0.94 -14 -6 1 -0.03 0.53 14 6 -1 0.25 0.58 14 -6 -1 0.25 0.69 -14 -6 0 3.15 1.04 14 6 0 2.78 0.96 14 -6 0 3.58 1.09 -14 -7 13 2.11 1.02 -14 7 13 1.93 0.70 -14 -7 13 0.96 0.62 -14 -7 12 0.17 0.63 -14 7 12 0.57 0.41 -14 -7 12 0.27 0.46 14 -7 -12 0.14 0.33 14 -7 -11 3.54 0.81 -14 -7 11 2.45 0.95 -14 7 11 1.55 0.62 -14 -7 11 3.29 0.90 14 -7 -11 1.63 0.69 -14 -7 10 1.03 0.73 -14 7 10 0.57 0.55 14 -7 -10 0.74 0.51 -14 -7 9 2.13 0.89 -14 7 9 1.83 0.81 -14 -7 9 -0.03 0.45 14 -7 -9 1.30 0.65 -14 -7 8 -0.21 0.71 -14 -7 8 0.55 0.57 14 -7 -8 0.08 0.47 -14 -7 7 5.24 1.21 -14 -7 7 5.51 1.19 14 -7 -7 8.09 1.33 -14 -7 6 1.61 0.61 14 -7 -6 0.64 0.56 -14 -7 5 0.04 0.52 14 -7 -5 0.98 0.66 -14 -7 4 1.26 0.75 14 -7 -4 0.91 0.55 -14 -7 3 2.35 0.86 14 -7 -3 2.55 0.83 -14 -7 2 2.64 0.96 14 -7 -2 4.26 1.15 -14 -7 1 3.00 0.93 14 -7 -1 3.21 1.09 -14 -8 12 -0.88 0.93 -14 8 12 -0.56 0.57 -14 -8 12 0.31 0.46 14 -8 -12 0.35 0.36 -14 -8 11 0.92 0.65 -14 8 11 2.29 0.80 -14 -8 11 1.25 0.59 14 -8 -11 1.53 0.72 -14 -8 10 1.39 0.66 -14 8 10 2.23 0.87 -14 -8 10 0.89 0.53 14 -8 -10 1.27 0.70 -14 -8 9 1.21 0.80 -14 -8 9 2.82 0.91 14 -8 -9 2.41 0.76 -14 -8 8 -0.36 0.72 -14 -8 8 0.01 0.43 14 -8 -8 0.80 0.46 -14 -8 7 -1.07 0.84 -14 -8 7 0.36 0.57 14 -8 -7 0.15 0.43 -14 -8 6 1.28 0.73 14 -8 -6 1.22 0.60 -14 -8 5 3.65 0.95 14 -8 -5 6.24 1.19 -14 -8 4 0.92 0.65 14 -8 -4 1.59 0.74 -14 -8 3 0.97 0.61 14 -8 -3 0.62 0.63 -14 -8 2 0.64 0.60 14 -8 -2 0.33 0.60 -14 -9 11 2.77 1.07 -14 9 11 0.90 0.44 -14 -9 11 1.60 0.60 14 -9 -11 1.28 0.60 -14 9 10 0.41 0.43 -14 -9 10 0.47 0.46 14 -9 -10 -0.48 0.50 -14 -9 9 0.18 0.65 -14 -9 9 0.48 0.47 -14 -9 8 0.88 0.74 -14 -9 8 0.32 0.47 14 -9 -8 0.67 0.48 -14 -9 7 4.44 1.10 14 -9 -7 4.71 1.03 -14 -9 6 1.47 0.77 14 -9 -6 -0.46 0.50 -14 -9 5 3.20 1.02 14 -9 -5 1.78 0.84 -14 -9 4 0.35 0.47 14 -9 -4 0.36 0.61 -14 -9 3 1.46 0.77 14 -9 -3 2.11 0.85 -14 -9 2 0.83 0.67 14 -9 -2 -0.04 0.63 -14 -10 10 0.66 0.55 14 -10 -10 0.39 0.52 -14 -10 9 4.74 1.30 14 -10 -9 3.60 0.88 -14 -10 9 3.59 1.01 -14 -10 8 -0.46 0.72 -14 -10 8 -0.05 0.41 14 -10 -8 0.86 0.58 -14 -10 7 -0.05 0.48 14 -10 -7 0.55 0.45 -14 -10 6 0.91 0.59 14 -10 -6 -0.24 0.53 -14 -10 5 3.35 1.01 14 -10 -5 3.73 0.95 -14 -10 4 0.37 0.52 14 -10 -4 0.85 0.68 -14 -11 7 5.30 1.19 14 -11 -7 4.79 1.05 -14 -11 6 -0.31 0.53 14 -11 -6 -0.43 0.50 -15 0 12 3.59 1.01 -15 0 11 0.76 0.77 -15 0 10 5.18 1.28 -15 0 9 0.61 0.65 15 0 -8 1.47 0.71 15 0 -7 -0.18 0.57 15 0 -6 8.78 1.46 15 0 -5 -0.45 0.52 15 0 -4 -1.05 0.78 15 0 -3 -0.31 0.46 -15 -1 12 0.85 0.64 -15 1 12 -0.31 0.59 -15 -1 11 -0.06 0.45 -15 1 11 -0.30 0.61 -15 -1 10 2.68 1.03 -15 1 10 2.67 0.95 -15 -1 9 0.27 0.53 -15 1 9 0.30 0.55 -15 -1 8 2.55 0.87 15 -1 -8 3.67 0.99 -15 -1 7 -0.04 0.27 15 1 -7 0.80 0.71 15 -1 -7 -0.01 0.54 -15 -1 6 -0.57 0.47 15 1 -6 -0.53 0.69 15 -1 -6 -0.76 0.70 -15 -1 5 0.88 0.58 15 1 -5 -0.04 0.43 15 -1 -5 -0.47 0.51 -15 -1 4 7.78 1.35 15 1 -4 7.35 1.40 15 -1 -4 7.67 1.44 -15 -1 3 0.62 0.53 15 1 -3 0.02 0.68 15 -1 -3 0.58 0.69 -15 -2 12 0.82 0.71 -15 2 12 1.35 0.88 -15 -2 11 -0.35 0.57 -15 2 11 0.26 0.55 -15 -2 10 2.18 0.88 -15 2 10 0.87 0.64 -15 -2 9 -0.66 0.74 -15 2 9 -0.48 0.55 15 -2 -9 -0.05 0.46 -15 -2 8 1.09 0.71 -15 -2 8 0.73 0.49 15 -2 -8 0.69 0.56 -15 -2 7 0.24 0.31 15 -2 -7 -0.47 0.60 -15 -2 6 1.23 0.62 15 2 -6 0.30 0.55 15 -2 -6 1.05 0.60 -15 -2 5 -0.63 0.66 15 2 -5 -0.08 0.51 15 -2 -5 -0.61 0.60 -15 -2 4 0.62 0.61 15 2 -4 1.17 0.59 15 -2 -4 -0.20 0.50 -15 -2 3 0.19 0.52 15 2 -3 -0.37 0.58 15 -2 -3 0.43 0.65 -15 -3 12 -0.17 0.52 -15 3 12 0.27 0.54 -15 -3 11 -0.71 0.93 -15 3 11 0.25 0.46 -15 -3 10 4.34 1.19 -15 3 10 2.07 0.86 -15 -3 9 2.21 0.95 -15 3 9 2.77 0.97 15 -3 -9 0.89 0.66 -15 -3 8 3.84 1.09 -15 -3 8 3.03 0.68 15 -3 -8 1.65 0.67 -15 -3 7 0.91 0.45 15 -3 -7 0.02 0.57 -15 -3 6 0.23 0.36 15 -3 -6 -0.68 0.69 -15 -3 5 0.60 0.54 15 3 -5 0.67 0.76 15 -3 -5 -0.20 0.55 -15 -3 4 6.06 1.20 15 3 -4 4.00 1.10 15 -3 -4 5.88 1.27 -15 -3 3 5.01 1.14 15 3 -3 4.09 1.15 15 -3 -3 5.07 1.18 -15 -4 11 1.11 0.78 -15 4 11 1.28 0.64 -15 -4 10 2.19 0.94 -15 4 10 2.42 0.90 15 -4 -10 2.64 0.89 -15 -4 9 -0.26 0.57 -15 4 9 -0.20 0.55 15 -4 -9 0.38 0.46 -15 -4 8 1.69 0.81 -15 -4 8 1.52 0.67 15 -4 -8 1.62 0.75 -15 -4 7 0.80 0.45 15 -4 -7 1.00 0.70 -15 -4 6 6.11 1.18 15 -4 -6 6.33 1.26 -15 -4 5 2.95 0.89 15 -4 -5 3.46 0.97 -15 -4 4 1.84 0.83 15 4 -4 -0.54 0.69 15 -4 -4 0.88 0.61 -15 -5 11 0.32 0.55 -15 5 11 0.23 0.58 -15 -5 10 2.21 0.89 -15 5 10 2.09 0.76 15 -5 -10 2.60 0.92 -15 -5 9 0.22 0.54 15 -5 -9 -0.73 0.73 -15 -5 8 2.25 0.91 -15 -5 8 4.01 0.93 15 -5 -8 2.32 0.84 -15 -5 7 -1.43 0.76 15 -5 -7 -0.25 0.61 -15 -5 6 -0.60 0.57 15 -5 -6 1.02 0.77 -15 -5 5 -0.18 0.54 15 -5 -5 1.80 0.80 -15 -5 4 7.34 1.36 15 -5 -4 8.10 1.42 -15 -6 10 -0.63 0.66 -15 6 10 1.28 0.80 15 -6 -10 -0.49 0.65 -15 -6 9 -0.83 0.80 15 -6 -9 -0.42 0.60 -15 -6 8 0.25 0.61 -15 -6 8 1.18 0.57 15 -6 -8 -0.24 0.68 -15 -6 7 2.86 0.80 15 -6 -7 1.07 0.54 -15 -6 6 2.85 0.85 15 -6 -6 1.56 0.74 -15 -6 5 -0.66 0.62 15 -6 -5 1.38 0.70 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 55417 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F3B F 0.1899(8) 0.5065(4) 1.0269(5) 0.104(4) Uani 0.545(12) 1 d . . P A 2 C2 C 0.1784(6) 0.4248(3) 0.9200(4) 0.0707(16) Uani 1 1 d . U . . . C3 C 0.0634(6) 0.4332(3) 0.8719(5) 0.0798(18) Uani 1 1 d . . . . . H3 H 0.0297 0.4746 0.8725 0.096 Uiso 1 1 calc R U . . . C4 C -0.0039(5) 0.3825(3) 0.8228(4) 0.0685(15) Uani 1 1 d . . . . . C5 C -0.1323(7) 0.3958(4) 0.7754(7) 0.105(3) Uani 1 1 d . . . . . C6 C 0.3949(7) 0.0736(4) 0.8297(7) 0.110(2) Uani 1 1 d D U . . . C7 C 0.2973(5) 0.1266(3) 0.7977(5) 0.0749(17) Uani 1 1 d . . . . . C8 C 0.2101(6) 0.1169(3) 0.7171(5) 0.0775(17) Uani 1 1 d . . . . . H8 H 0.2094 0.0781 0.6859 0.093 Uiso 1 1 calc R U . . . C9 C 0.1254(5) 0.1633(3) 0.6829(4) 0.0677(15) Uani 1 1 d . . . . . C10 C 0.0344(7) 0.1507(4) 0.5922(5) 0.095(2) Uani 1 1 d . . . . . C11 C 0.5994(6) 0.3118(5) 0.9244(5) 0.0890(19) Uani 1 1 d . U . . . C12 C 0.4889(5) 0.2940(3) 0.9387(4) 0.0634(14) Uani 1 1 d . . . . . C13 C 0.4990(5) 0.2734(3) 1.0210(4) 0.0797(19) Uani 1 1 d . . . . . H13 H 0.5723 0.2724 1.0644 0.096 Uiso 1 1 calc R U . . . C14 C 0.4069(6) 0.2540(3) 1.0430(4) 0.0699(15) Uani 1 1 d . . . . . C15 C 0.4318(8) 0.2359(5) 1.1382(5) 0.101(2) Uani 1 1 d . U . . . C16 C 1.0815(7) -0.1639(3) 0.9679(5) 0.096(2) Uani 1 1 d . . . . . H16A H 1.0249 -0.1768 0.9915 0.145 Uiso 1 1 calc R U . . . H16B H 1.1571 -0.1747 1.0089 0.145 Uiso 1 1 calc R U . . . H16C H 1.0676 -0.1874 0.9143 0.145 Uiso 1 1 calc R U . . . C17 C 1.0737(5) -0.0898(3) 0.9509(4) 0.0667(15) Uani 1 1 d . . . . . C18 C 1.1614(5) -0.0480(3) 1.0006(4) 0.0724(16) Uani 1 1 d . . . . . H18 H 1.2211 -0.0669 1.0472 0.087 Uiso 1 1 calc R U . . . C19 C 1.1673(5) 0.0197(3) 0.9865(4) 0.0619(14) Uani 1 1 d . . . . . C20 C 1.2717(6) 0.0599(4) 1.0411(4) 0.089(2) Uani 1 1 d . . . . . H20A H 1.2519 0.0880 1.0806 0.133 Uiso 1 1 calc R U . . . H20B H 1.2968 0.0872 1.0037 0.133 Uiso 1 1 calc R U . . . H20C H 1.3327 0.0301 1.0737 0.133 Uiso 1 1 calc R U . . . C21 C 0.5973(6) -0.0139(4) 0.6946(5) 0.091(2) Uani 1 1 d . . . . . H21A H 0.6006 -0.0361 0.6440 0.136 Uiso 1 1 calc R U . . . H21B H 0.5335 0.0167 0.6772 0.136 Uiso 1 1 calc R U . . . H21C H 0.5875 -0.0465 0.7339 0.136 Uiso 1 1 calc R U . . . C22 C 0.7077(5) 0.0240(3) 0.7394(4) 0.0674(15) Uani 1 1 d . . . . . C23 C 0.7101(5) 0.0916(3) 0.7343(4) 0.0790(18) Uani 1 1 d . . . . . H23 H 0.6398 0.1129 0.7063 0.095 Uiso 1 1 calc R U . . . C24 C 0.8062(6) 0.1319(3) 0.7665(4) 0.0739(16) Uani 1 1 d . . . . . C25 C 0.8006(7) 0.2049(4) 0.7483(6) 0.116(3) Uani 1 1 d . . . . . H25A H 0.8499 0.2155 0.7172 0.173 Uiso 1 1 calc R U . . . H25B H 0.8257 0.2291 0.8023 0.173 Uiso 1 1 calc R U . . . H25C H 0.7227 0.2172 0.7136 0.173 Uiso 1 1 calc R U . . . Cu1 Cu 0.94286(5) 0.02048(3) 0.85498(4) 0.05969(19) Uani 1 1 d . . . . . Dy1 Dy 0.20775(2) 0.27308(2) 0.84726(2) 0.05386(11) Uani 1 1 d . . . . . F4 F -0.1886(5) 0.3801(6) 0.8214(5) 0.246(5) Uani 1 1 d . . . . . F5 F -0.1536(6) 0.4573(3) 0.7526(8) 0.273(6) Uani 1 1 d . . . . . F6 F -0.1777(4) 0.3632(3) 0.7041(4) 0.1280(16) Uani 1 1 d . . . . . F7B F 0.4907(6) 0.0994(4) 0.8332(15) 0.184(7) Uani 0.81(3) 1 d . U P B 2 F8B F 0.357(3) 0.0272(11) 0.875(2) 0.132(7) Uani 0.40(7) 1 d . U P B 2 F9 F 0.3890(6) 0.0276(3) 0.7749(5) 0.187(3) Uani 1 1 d D U . . . F10 F 0.0323(4) 0.0888(2) 0.5650(3) 0.1182(15) Uani 1 1 d . . . . . F11 F -0.0669(4) 0.1671(3) 0.5876(4) 0.160(3) Uani 1 1 d . . . . . F12 F 0.0559(6) 0.1890(3) 0.5337(3) 0.157(2) Uani 1 1 d . . . . . F13 F 0.6269(6) 0.2620(4) 0.8840(6) 0.178(3) Uani 1 1 d . U . . . F14B F 0.5825(14) 0.348(2) 0.8587(14) 0.147(11) Uani 0.64(6) 1 d . . P C 2 F15B F 0.6926(18) 0.301(3) 0.990(2) 0.155(12) Uani 0.53(7) 1 d . . P C 2 F16 F 0.4892(10) 0.2785(5) 1.1905(4) 0.208(4) Uani 1 1 d . . . . . F18B F 0.351(2) 0.209(2) 1.1497(11) 0.183(16) Uani 0.55(4) 1 d . . P D 2 O1 O 0.2374(3) 0.3755(2) 0.9213(3) 0.0741(11) Uani 1 1 d . . . . . O2 O 0.0282(3) 0.32472(19) 0.8122(3) 0.0692(10) Uani 1 1 d . . . . . O3 O 0.3095(3) 0.1735(2) 0.8493(3) 0.0779(11) Uani 1 1 d . . . . . O4 O 0.1120(3) 0.21808(18) 0.7158(3) 0.0665(10) Uani 1 1 d . . . . . O5 O 0.3988(3) 0.3002(2) 0.8732(3) 0.0662(10) Uani 1 1 d . . . . . O6 O 0.3047(3) 0.2489(2) 0.9944(3) 0.0697(10) Uani 1 1 d . . . . . O7 O 0.1988(3) 0.34815(18) 0.7337(2) 0.0665(10) Uani 1 1 d . . . . . H7A H 0.1367 0.3517 0.6892 0.080 Uiso 1 1 d R U . . . H7B H 0.2575 0.3713 0.7373 0.080 Uiso 1 1 d R U . . . O8 O 0.0952(3) 0.1941(2) 0.8890(3) 0.0743(11) Uani 1 1 d . . . . . H8A H 0.0258 0.1868 0.8556 0.089 Uiso 1 1 d R U . . . H8B H 0.1241 0.1735 0.9373 0.089 Uiso 1 1 d R U . . . O9 O 0.9826(3) -0.07028(18) 0.8899(3) 0.0705(10) Uani 1 1 d . . . . . O10 O 1.0890(3) 0.05407(19) 0.9304(3) 0.0681(10) Uani 1 1 d . . . . . O11 O 0.7951(3) -0.01192(19) 0.7815(3) 0.0693(10) Uani 1 1 d . . . . . O12 O 0.9067(3) 0.10989(19) 0.8132(3) 0.0705(10) Uani 1 1 d . . . . . F2 F 0.2181(10) 0.5392(4) 0.9417(7) 0.244(5) Uani 1 1 d . U . . . F1 F 0.3423(6) 0.4911(4) 0.9829(6) 0.193(3) Uani 1 1 d . U . . . C1 C 0.2444(10) 0.4791(5) 0.9896(9) 0.130(3) Uani 1 1 d . U . . . F3A F 0.3010(9) 0.4552(5) 1.0642(5) 0.107(5) Uani 0.455(12) 1 d . . P A 1 F17A F 0.5288(15) 0.2008(12) 1.1708(9) 0.153(5) Uani 0.5 1 d . . P D . F17B F 0.441(3) 0.1750(9) 1.1513(11) 0.183(11) Uani 0.5 1 d . . P D . F18A F 0.344(3) 0.255(2) 1.1615(17) 0.191(14) Uani 0.45(4) 1 d . U P D 1 F15A F 0.678(3) 0.335(3) 0.988(2) 0.136(13) Uani 0.47(7) 1 d . . P C 1 F14A F 0.601(3) 0.3760(13) 0.907(6) 0.15(2) Uani 0.36(6) 1 d . . P C 1 F8A F 0.421(5) 0.055(3) 0.909(3) 0.19(2) Uani 0.60(7) 1 d . . P B 1 F7A F 0.476(3) 0.0920(12) 0.895(2) 0.079(12) Uani 0.19(3) 1 d . U P B 1 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 F3B 0.142(8) 0.105(6) 0.085(6) -0.070(5) 0.065(6) -0.039(6) C2 0.076(4) 0.066(4) 0.071(4) -0.017(3) 0.027(3) -0.009(3) C3 0.083(5) 0.060(4) 0.092(5) -0.012(3) 0.026(4) 0.007(3) C4 0.060(3) 0.067(4) 0.083(4) 0.000(3) 0.032(3) 0.008(3) C5 0.068(5) 0.091(6) 0.139(8) -0.036(5) 0.018(5) 0.026(4) C6 0.075(4) 0.103(6) 0.150(8) -0.003(4) 0.038(6) 0.029(4) C7 0.059(4) 0.064(4) 0.105(5) 0.004(4) 0.033(4) 0.012(3) C8 0.079(4) 0.057(3) 0.092(5) -0.012(3) 0.026(4) 0.009(3) C9 0.071(4) 0.057(3) 0.072(4) -0.008(3) 0.023(3) -0.004(3) C10 0.099(6) 0.074(5) 0.094(6) -0.024(4) 0.016(5) -0.004(4) C11 0.050(4) 0.130(7) 0.080(5) 0.008(4) 0.016(4) -0.008(4) C12 0.047(3) 0.072(4) 0.069(4) -0.009(3) 0.018(3) -0.005(3) C13 0.055(4) 0.108(5) 0.060(4) -0.003(3) 0.002(3) -0.016(3) C14 0.063(4) 0.078(4) 0.058(4) -0.002(3) 0.011(3) -0.015(3) C15 0.087(6) 0.137(8) 0.065(5) -0.009(5) 0.013(4) -0.035(6) C16 0.117(6) 0.058(4) 0.105(6) 0.006(4) 0.029(5) 0.016(4) C17 0.068(4) 0.062(3) 0.068(4) 0.002(3) 0.024(3) 0.012(3) C18 0.064(4) 0.073(4) 0.069(4) 0.009(3) 0.011(3) 0.013(3) C19 0.051(3) 0.074(4) 0.061(3) 0.001(3) 0.020(3) 0.002(3) C20 0.065(4) 0.109(5) 0.076(4) 0.008(4) 0.007(3) -0.012(4) C21 0.064(4) 0.102(5) 0.091(5) -0.019(4) 0.011(4) -0.015(4) C22 0.054(3) 0.087(4) 0.055(3) -0.012(3) 0.013(3) 0.003(3) C23 0.052(3) 0.080(4) 0.086(5) -0.001(3) 0.004(3) 0.013(3) C24 0.069(4) 0.069(4) 0.074(4) 0.010(3) 0.016(3) 0.015(3) C25 0.086(5) 0.068(4) 0.155(8) 0.024(5) 0.000(5) 0.010(4) Cu1 0.0529(4) 0.0525(4) 0.0653(4) -0.0011(3) 0.0122(3) -0.0004(3) Dy1 0.04420(16) 0.05156(17) 0.05959(18) -0.00038(11) 0.01204(12) -0.00066(11) F4 0.077(4) 0.506(18) 0.175(6) -0.038(8) 0.069(4) 0.031(6) F5 0.108(5) 0.089(4) 0.485(16) -0.042(6) -0.048(7) 0.044(4) F6 0.079(3) 0.132(4) 0.137(4) -0.012(3) -0.002(3) 0.020(3) F7B 0.081(4) 0.150(7) 0.33(2) 0.051(8) 0.087(7) 0.044(4) F8B 0.137(15) 0.098(11) 0.141(14) 0.028(9) 0.030(12) 0.041(10) F9 0.165(6) 0.151(5) 0.226(7) -0.051(4) 0.050(5) 0.080(4) F10 0.140(4) 0.082(3) 0.107(3) -0.037(2) 0.017(3) -0.009(3) F11 0.083(3) 0.185(6) 0.162(5) -0.089(4) -0.013(3) 0.006(3) F12 0.229(7) 0.129(4) 0.088(3) 0.002(3) 0.028(4) -0.023(4) F13 0.127(5) 0.215(7) 0.234(8) -0.073(6) 0.115(6) -0.022(5) F14B 0.065(6) 0.25(3) 0.131(12) 0.075(11) 0.043(7) -0.004(10) F15B 0.040(7) 0.29(3) 0.126(15) 0.071(18) 0.016(7) 0.008(13) F16 0.261(10) 0.274(10) 0.069(4) -0.034(4) 0.038(5) -0.161(9) F18B 0.150(17) 0.32(4) 0.060(7) 0.025(15) 0.020(10) -0.14(2) O1 0.068(3) 0.066(3) 0.078(3) -0.015(2) 0.016(2) -0.002(2) O2 0.050(2) 0.057(2) 0.098(3) -0.012(2) 0.024(2) 0.0017(18) O3 0.061(2) 0.072(3) 0.087(3) -0.009(2) 0.011(2) 0.017(2) O4 0.065(2) 0.057(2) 0.067(3) -0.0072(18) 0.012(2) 0.0038(18) O5 0.044(2) 0.083(3) 0.064(2) 0.004(2) 0.0114(19) -0.0032(19) O6 0.056(2) 0.082(3) 0.065(3) 0.006(2) 0.016(2) -0.008(2) O7 0.058(2) 0.066(2) 0.066(2) 0.0093(18) 0.0113(19) -0.0061(19) O8 0.053(2) 0.075(3) 0.086(3) 0.022(2) 0.015(2) -0.007(2) O9 0.064(2) 0.056(2) 0.080(3) -0.003(2) 0.015(2) 0.0044(19) O10 0.056(2) 0.059(2) 0.077(3) 0.002(2) 0.011(2) -0.0009(19) O11 0.060(2) 0.067(2) 0.066(2) -0.012(2) 0.007(2) -0.002(2) O12 0.061(2) 0.059(2) 0.078(3) 0.008(2) 0.011(2) -0.001(2) F2 0.290(11) 0.108(5) 0.267(10) -0.022(5) 0.026(9) -0.058(6) F1 0.141(5) 0.198(7) 0.239(8) -0.120(6) 0.070(5) -0.078(5) C1 0.109(5) 0.093(4) 0.166(7) -0.065(4) 0.025(5) -0.031(4) F3A 0.116(9) 0.125(8) 0.039(5) -0.024(4) -0.018(5) -0.051(7) F17A 0.144(12) 0.200(18) 0.087(9) 0.040(10) 0.011(8) 0.036(12) F17B 0.27(3) 0.112(10) 0.093(9) 0.038(7) -0.012(18) -0.048(16) F18A 0.23(2) 0.29(3) 0.097(12) 0.009(15) 0.102(14) 0.06(2) F15A 0.076(16) 0.20(3) 0.110(16) -0.038(17) 0.013(12) -0.089(17) F14A 0.085(14) 0.094(15) 0.28(6) 0.056(18) 0.07(3) -0.030(9) F8A 0.22(3) 0.24(3) 0.15(2) 0.11(2) 0.11(2) 0.16(3) F7A 0.058(13) 0.082(13) 0.089(15) 0.013(8) 0.017(8) 0.017(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 '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 C1 F3B F2 54.8(8) . . O1 C2 C3 127.1(6) . . O1 C2 C1 113.1(7) . . C3 C2 C1 119.5(7) . . C2 C3 C4 122.1(6) . . C2 C3 H3 118.9 . . C4 C3 H3 118.9 . . O2 C4 C3 127.2(6) . . O2 C4 C5 114.8(6) . . C3 C4 C5 118.0(6) . . F4 C5 F6 105.9(8) . . F4 C5 F5 108.4(8) . . F6 C5 F5 104.3(9) . . F4 C5 C4 111.4(8) . . F6 C5 C4 113.9(6) . . F5 C5 C4 112.5(7) . . F7A C6 F9 130.5(15) . . F7A C6 F8A 51(4) . . F9 C6 F8A 117(3) . . F9 C6 F7B 97.4(10) . . F9 C6 F8B 87.6(13) . . F7B C6 F8B 138(2) . . F7A C6 C7 112.5(13) . . F9 C6 C7 114.9(8) . . F8A C6 C7 114.3(9) . . F7B C6 C7 110.0(8) . . F8B C6 C7 105.1(15) . . O3 C7 C8 128.2(6) . . O3 C7 C6 113.8(7) . . C8 C7 C6 118.0(6) . . C9 C8 C7 121.1(6) . . C9 C8 H8 119.4 . . C7 C8 H8 119.4 . . O4 C9 C8 128.3(6) . . O4 C9 C10 113.3(6) . . C8 C9 C10 118.4(6) . . F11 C10 F10 109.1(7) . . F11 C10 F12 105.6(8) . . F10 C10 F12 106.0(7) . . F11 C10 C9 112.1(7) . . F10 C10 C9 113.8(7) . . F12 C10 C9 109.8(6) . . F14B C11 F15B 130(2) . . F15A C11 F13 117(2) . . F14B C11 F13 89.7(19) . . F15B C11 F13 89(2) . . F15A C11 F14A 75(4) . . F13 C11 F14A 127(3) . . F15A C11 C12 115.7(16) . . F14B C11 C12 113.3(9) . . F15B C11 C12 114.8(15) . . F13 C11 C12 108.9(7) . . F14A C11 C12 110.1(16) . . O5 C12 C13 127.4(5) . . O5 C12 C11 114.9(6) . . C13 C12 C11 117.7(6) . . C12 C13 C14 124.1(6) . . C12 C13 H13 117.9 . . C14 C13 H13 117.9 . . O6 C14 C13 127.7(6) . . O6 C14 C15 114.6(6) . . C13 C14 C15 117.7(6) . . F18B C15 F16 119.7(18) . . F18B C15 F17B 64(2) . . F16 C15 F17B 124.4(13) . . F18B C15 F17A 113(2) . . F16 C15 F17A 82.9(11) . . F17B C15 F17A 52.8(13) . . F16 C15 F18A 86(2) . . F17B C15 F18A 105(3) . . F17A C15 F18A 138.4(16) . . F18B C15 C14 113.6(10) . . F16 C15 C14 113.6(8) . . F17B C15 C14 112.5(12) . . F17A C15 C14 110.5(9) . . F18A C15 C14 110.7(14) . . C17 C16 H16A 109.5 . . C17 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C17 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . O9 C17 C18 124.4(5) . . O9 C17 C16 115.4(6) . . C18 C17 C16 120.2(6) . . C17 C18 C19 125.1(6) . . C17 C18 H18 117.5 . . C19 C18 H18 117.5 . . O10 C19 C18 125.3(6) . . O10 C19 C20 114.0(6) . . C18 C19 C20 120.6(6) . . C19 C20 H20A 109.5 . . C19 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C19 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C22 C21 H21A 109.5 . . C22 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C22 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . O11 C22 C23 124.2(6) . . O11 C22 C21 115.2(6) . . C23 C22 C21 120.6(6) . . C22 C23 C24 126.5(6) . . C22 C23 H23 116.7 . . C24 C23 H23 116.7 . . O12 C24 C23 123.3(6) . . O12 C24 C25 114.9(6) . . C23 C24 C25 121.8(6) . . C24 C25 H25A 109.5 . . C24 C25 H25B 109.5 . . H25A C25 H25B 109.5 . . C24 C25 H25C 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . O11 Cu1 O12 92.58(17) . . O11 Cu1 O10 178.53(17) . . O12 Cu1 O10 86.96(17) . . O11 Cu1 O9 87.20(17) . . O12 Cu1 O9 175.84(18) . . O10 Cu1 O9 93.37(17) . . O5 Dy1 O6 75.86(13) . . O5 Dy1 O4 114.73(14) . . O6 Dy1 O4 139.72(14) . . O5 Dy1 O2 140.04(14) . . O6 Dy1 O2 115.46(14) . . O4 Dy1 O2 82.19(14) . . O5 Dy1 O1 75.37(14) . . O6 Dy1 O1 73.53(15) . . O4 Dy1 O1 145.71(14) . . O2 Dy1 O1 72.22(14) . . O5 Dy1 O3 71.55(15) . . O6 Dy1 O3 74.99(15) . . O4 Dy1 O3 72.63(14) . . O2 Dy1 O3 147.09(14) . . O1 Dy1 O3 138.72(14) . . O5 Dy1 O7 75.07(13) . . O6 Dy1 O7 144.11(14) . . O4 Dy1 O7 72.83(13) . . O2 Dy1 O7 76.41(13) . . O1 Dy1 O7 79.13(14) . . O3 Dy1 O7 114.39(14) . . O5 Dy1 O8 141.00(14) . . O6 Dy1 O8 72.20(14) . . O4 Dy1 O8 78.60(15) . . O2 Dy1 O8 75.49(14) . . O1 Dy1 O8 115.13(15) . . O3 Dy1 O8 78.97(15) . . O7 Dy1 O8 142.11(13) . . C15 F16 F17A 50.9(7) . . C15 F16 F18A 49.5(11) . . F17A F16 F18A 92.4(14) . . C15 F18B F17B 58.5(15) . . C2 O1 Dy1 135.7(4) . . C4 O2 Dy1 134.3(4) . . C7 O3 Dy1 134.7(4) . . C9 O4 Dy1 135.0(4) . . C12 O5 Dy1 132.2(4) . . C14 O6 Dy1 132.3(4) . . Dy1 O7 H7A 119.8 . . Dy1 O7 H7B 120.2 . . H7A O7 H7B 120.0 . . Dy1 O8 H8A 119.8 . . Dy1 O8 H8B 120.1 . . H8A O8 H8B 120.0 . . C17 O9 Cu1 126.0(4) . . C19 O10 Cu1 125.2(4) . . C22 O11 Cu1 125.8(4) . . C24 O12 Cu1 125.9(4) . . C1 F2 F3B 44.4(6) . . C1 F2 F1 47.1(6) . . F3B F2 F1 83.9(6) . . C1 F1 F2 53.1(7) . . C1 F1 F3A 45.8(7) . . F2 F1 F3A 93.0(7) . . F3B C1 F1 133.7(8) . . F3A C1 F1 87.1(10) . . F3B C1 F2 80.8(9) . . F3A C1 F2 142.9(9) . . F1 C1 F2 79.8(9) . . F3B C1 C2 116.4(9) . . F3A C1 C2 113.8(9) . . F1 C1 C2 108.8(9) . . F2 C1 C2 103.3(9) . . C1 F3A F1 47.1(7) . . F17B F17A C15 59.5(14) . . F17B F17A F16 99(2) . . C15 F17A F16 46.2(8) . . F17A F17B C15 67.8(14) . . F17A F17B F18B 120(3) . . C15 F17B F18B 57.3(16) . . C15 F18A F16 44.5(14) . . C11 F15A F14A 55(2) . . C11 F14A F15A 50.2(19) . . F7A F8A C6 62(2) . . F8A F7A C6 67(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 F3B C1 1.206(12) . F3B F2 1.701(12) . C2 O1 1.227(7) . C2 C3 1.370(9) . C2 C1 1.572(10) . C3 C4 1.373(9) . C3 H3 0.9300 . C4 O2 1.256(7) . C4 C5 1.525(9) . C5 F4 1.252(11) . C5 F6 1.280(8) . C5 F5 1.285(11) . C6 F7A 1.23(3) . C6 F9 1.273(8) . C6 F8A 1.28(2) . C6 F7B 1.285(12) . C6 F8B 1.38(3) . C6 C7 1.552(10) . C7 O3 1.238(7) . C7 C8 1.385(9) . C8 C9 1.362(8) . C8 H8 0.9300 . C9 O4 1.262(6) . C9 C10 1.528(9) . C10 F11 1.281(9) . C10 F10 1.315(8) . C10 F12 1.337(9) . C11 F15A 1.23(2) . C11 F14B 1.261(19) . C11 F15B 1.28(2) . C11 F13 1.314(10) . C11 F14A 1.32(2) . C11 C12 1.526(8) . C12 O5 1.244(7) . C12 C13 1.382(9) . C13 C14 1.384(9) . C13 H13 0.9300 . C14 O6 1.234(7) . C14 C15 1.528(10) . C15 F18B 1.220(16) . C15 F16 1.235(10) . C15 F17B 1.236(19) . C15 F17A 1.328(17) . C15 F18A 1.34(3) . C16 C17 1.504(8) . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . C17 O9 1.269(7) . C17 C18 1.380(8) . C18 C19 1.381(8) . C18 H18 0.9300 . C19 O10 1.270(7) . C19 C20 1.512(8) . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C21 C22 1.505(8) . C21 H21A 0.9600 . C21 H21B 0.9600 . C21 H21C 0.9600 . C22 O11 1.276(7) . C22 C23 1.355(9) . C23 C24 1.379(9) . C23 H23 0.9300 . C24 O12 1.283(7) . C24 C25 1.487(9) . C25 H25A 0.9600 . C25 H25B 0.9600 . C25 H25C 0.9600 . Cu1 O11 1.906(4) . Cu1 O12 1.909(4) . Cu1 O10 1.910(4) . Cu1 O9 1.913(4) . Dy1 O5 2.327(4) . Dy1 O6 2.328(4) . Dy1 O4 2.329(4) . Dy1 O2 2.338(4) . Dy1 O1 2.344(4) . Dy1 O3 2.356(4) . Dy1 O7 2.372(3) . Dy1 O8 2.380(4) . F16 F17A 1.70(2) . F16 F18A 1.76(5) . F18B F17B 1.31(5) . O7 H7A 0.8501 . O7 H7B 0.8501 . O8 H8A 0.8497 . O8 H8B 0.8500 . F2 C1 1.408(14) . F2 F1 1.735(12) . F1 C1 1.291(12) . F1 F3A 1.761(12) . C1 F3A 1.265(14) . F17A F17B 1.14(2) . F15A F14A 1.55(8) . F8A F7A 1.09(7) .