#------------------------------------------------------------------------------ #$Date: 2018-06-13 15:41:32 +0300 (Wed, 13 Jun 2018) $ #$Revision: 208330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046672.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_7046672 loop_ _publ_author_name 'Kovacs, Daniel' 'Phipps, Dulcie' 'Orthaber, Andreas' 'Borbas, Eszter' _publ_section_title ; Highly luminescent lanthanide complexes sensitised by tertiary amide-linked carbostyril antennae ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C8DT01270A _journal_year 2018 _chemical_formula_moiety 'C30 H41 Dy N6 O11' _chemical_formula_sum 'C30 H41 Dy N6 O11' _chemical_formula_weight 824.19 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2018-06-05 _audit_creation_method ; Olex2 1.2 (compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221) ; _audit_update_record ; 2018-06-07 deposited with the CCDC. 2018-06-13 downloaded from the CCDC. ; _cell_angle_alpha 100.1990(10) _cell_angle_beta 98.0780(10) _cell_angle_gamma 107.4760(10) _cell_formula_units_Z 2 _cell_length_a 8.7962(2) _cell_length_b 14.4010(4) _cell_length_c 17.6620(5) _cell_measurement_reflns_used 9998 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.34 _cell_measurement_theta_min 2.39 _cell_volume 2055.14(10) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 (Bruker AXS, 2012)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0474 _diffrn_reflns_av_unetI/netI 0.0551 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 46688 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.877 _diffrn_reflns_theta_min 1.706 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.873 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6008 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1018 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.8053. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.332 _exptl_crystal_description plate _exptl_crystal_F_000 834 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.630 _refine_diff_density_min -1.251 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 451 _refine_ls_number_reflns 12686 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.998 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0318 _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^)+(0.0346P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.0708 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10870 _reflns_number_total 12686 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; ao_keb_dk_dy_glyme_1_0m_a.res created by SHELXL-2014/7 TITL AO_KEB_DK_Dy_glyme_1_0m_a.res in P-1 CELL 0.71073 8.7962 14.401 17.662 100.199 98.078 107.476 ZERR 2 0.0002 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H Dy N O UNIT 60 82 2 12 22 DFIX 0.95 0.1 O3 H3a O3 H3b L.S. 30 PLAN 10 TEMP -123.15 BOND $H LIST 4 MORE -1 ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.034600 FVAR 0.43995 0.52817 DY01 3 0.864383 0.692799 0.630558 11.00000 0.01305 0.01387 = 0.01058 0.00248 0.00326 0.00404 O8 5 1.237306 0.600893 0.528859 11.00000 0.02244 0.02592 = 0.01963 0.00467 0.00695 0.01423 O6 5 0.602706 0.645982 0.651616 11.00000 0.01622 0.01817 = 0.01785 0.00288 0.00518 0.00551 O4 5 1.068309 0.630174 0.604240 11.00000 0.01903 0.01969 = 0.01766 0.00556 0.00765 0.00791 O3 5 0.764666 0.511992 0.613898 11.00000 0.01858 0.01918 = 0.01495 0.00169 0.00410 0.00352 O7 5 0.919660 0.656472 0.758382 11.00000 0.01866 0.01894 = 0.01388 0.00556 0.00199 0.00369 O5 5 0.753273 0.623860 0.497122 11.00000 0.02468 0.01747 = 0.01318 0.00317 0.00147 0.00765 O10 5 0.428157 0.642097 0.731846 11.00000 0.01769 0.02987 = 0.02346 0.00679 0.00855 0.00553 O9 5 0.569525 0.599750 0.389947 11.00000 0.03131 0.02361 = 0.01635 0.00276 -0.00522 0.00374 O0 5 0.421233 0.273151 0.902892 11.00000 0.02511 0.02470 = 0.02498 0.00585 0.00598 -0.00050 O1 5 0.586469 0.196671 1.041141 11.00000 0.01711 0.02704 = 0.02608 0.00606 -0.00002 0.00513 N11 4 1.055890 0.795703 0.551064 11.00000 0.01439 0.01679 = 0.01393 0.00469 0.00307 0.00478 O2 5 0.317163 0.146455 1.030762 11.00000 0.02204 0.02539 = 0.03637 0.00077 0.01173 -0.00125 N12 4 0.729578 0.803447 0.563471 11.00000 0.01503 0.01599 = 0.01633 0.00331 0.00388 0.00565 N13 4 0.813275 0.829292 0.737000 11.00000 0.01747 0.01686 = 0.01450 0.00167 0.00534 0.00237 N10 4 1.137665 0.819015 0.723260 11.00000 0.01437 0.01863 = 0.01290 0.00401 0.00508 0.00258 N2 4 1.087217 0.685297 0.876794 11.00000 0.01416 0.02016 = 0.01529 0.00725 0.00052 0.00165 AFIX 43 H2 2 1.188419 0.716430 0.902523 11.00000 -1.20000 AFIX 0 N1 4 0.625230 0.409582 0.896922 11.00000 0.02187 0.02323 = 0.01200 0.00466 0.00252 0.00201 AFIX 43 H1 2 0.601300 0.390177 0.845293 11.00000 -1.20000 AFIX 0 C29 1 1.144722 0.646129 0.549664 11.00000 0.01560 0.01848 = 0.01394 0.00180 0.00194 0.00401 C31 1 0.644830 0.647453 0.457674 11.00000 0.02033 0.01700 = 0.01723 0.00796 0.00214 0.00220 C21 1 1.192094 0.880231 0.604172 11.00000 0.01611 0.02282 = 0.01782 0.00727 0.00504 0.00059 AFIX 23 H21A 2 1.152610 0.936637 0.620765 11.00000 -1.20000 H21B 2 1.279205 0.903211 0.575043 11.00000 -1.20000 AFIX 0 C28 1 1.120376 0.724321 0.506803 11.00000 0.02145 0.02371 = 0.01581 0.00588 0.00760 0.01039 AFIX 23 H28A 2 1.225960 0.761986 0.495795 11.00000 -1.20000 H28B 2 1.044163 0.690217 0.455715 11.00000 -1.20000 AFIX 0 C24 1 0.653509 0.856324 0.619470 11.00000 0.02301 0.02075 = 0.02470 0.00764 0.00959 0.01263 AFIX 23 H24A 2 0.551767 0.808057 0.625917 11.00000 -1.20000 H24B 2 0.624822 0.908903 0.597429 11.00000 -1.20000 AFIX 0 C30 1 0.600958 0.734934 0.496560 11.00000 0.01676 0.02340 = 0.01969 0.00712 0.00141 0.00719 AFIX 23 H30A 2 0.579919 0.772933 0.457062 11.00000 -1.20000 H30B 2 0.499103 0.709436 0.515529 11.00000 -1.20000 AFIX 0 C27 1 1.113054 0.908908 0.768583 11.00000 0.02130 0.01498 = 0.01736 -0.00017 0.00325 -0.00036 AFIX 23 H27A 2 1.108732 0.955659 0.734086 11.00000 -1.20000 H27B 2 1.207426 0.943446 0.812872 11.00000 -1.20000 AFIX 0 C22 1 0.963599 0.836261 0.495934 11.00000 0.01991 0.01697 = 0.01597 0.00815 0.00463 0.00560 AFIX 23 H22A 2 0.900396 0.782161 0.449220 11.00000 -1.20000 H22B 2 1.041079 0.889189 0.477993 11.00000 -1.20000 AFIX 0 C26 1 0.959064 0.883598 0.800520 11.00000 0.02399 0.01764 = 0.01678 -0.00188 0.00619 0.00499 AFIX 23 H26A 2 0.967089 0.841707 0.838707 11.00000 -1.20000 H26B 2 0.947200 0.946071 0.828673 11.00000 -1.20000 AFIX 0 C33 1 0.558997 0.680480 0.713389 11.00000 0.01559 0.01920 = 0.01803 0.00816 0.00335 0.00741 C5 1 0.927950 0.615451 1.046444 11.00000 0.02314 0.02335 = 0.01077 0.00332 0.00023 0.00403 AFIX 43 H5 2 0.955269 0.640347 1.101871 11.00000 -1.20000 AFIX 0 C1 1 0.532232 0.352993 0.937764 11.00000 0.01995 0.02140 = 0.02110 0.00872 0.00613 0.00574 C18 1 1.054480 0.696601 0.803719 11.00000 0.01667 0.01598 = 0.01168 0.00301 0.00187 0.00560 C20 1 1.262426 0.851896 0.676531 11.00000 0.01371 0.02210 = 0.01821 0.00600 0.00415 0.00118 AFIX 23 H20A 2 1.305842 0.797202 0.660270 11.00000 -1.20000 H20B 2 1.353808 0.910220 0.709473 11.00000 -1.20000 AFIX 0 C4 1 0.791387 0.529121 1.013043 11.00000 0.01937 0.01936 = 0.01498 0.00543 0.00195 0.00761 C25 1 0.766836 0.903576 0.698935 11.00000 0.03011 0.01608 = 0.01946 0.00109 0.00895 0.01064 AFIX 23 H25A 2 0.866630 0.953634 0.692503 11.00000 -1.20000 H25B 2 0.713033 0.939184 0.733711 11.00000 -1.20000 AFIX 0 C7 1 0.981237 0.629895 0.918916 11.00000 0.01702 0.01857 = 0.01445 0.00597 0.00357 0.00640 C9 1 0.755488 0.495971 0.931141 11.00000 0.01985 0.01767 = 0.01572 0.00479 0.00242 0.00757 C2 1 0.568041 0.388244 1.022921 11.00000 0.02311 0.02221 = 0.01545 0.00821 0.00588 0.00868 C23 1 0.849585 0.878938 0.534353 11.00000 0.02420 0.01625 = 0.02207 0.00956 0.00635 0.00648 AFIX 23 H23A 2 0.913830 0.935783 0.579024 11.00000 -1.20000 H23B 2 0.790192 0.904962 0.496008 11.00000 -1.20000 AFIX 0 C8 1 0.848282 0.546351 0.883188 11.00000 0.02083 0.01935 = 0.01201 0.00511 0.00158 0.00615 AFIX 43 H8 2 0.820118 0.523428 0.827585 11.00000 -1.20000 AFIX 0 C13 1 0.462569 0.216082 1.042569 11.00000 0.02114 0.02451 = 0.01091 0.00543 0.00136 0.00112 C3 1 0.691690 0.473673 1.059777 11.00000 0.02293 0.02067 = 0.01597 0.00653 0.00417 0.00794 C19 1 1.194770 0.763754 0.777484 11.00000 0.01484 0.02393 = 0.01155 0.00339 0.00112 0.00325 AFIX 23 H19A 2 1.272413 0.811973 0.824050 11.00000 -1.20000 H19B 2 1.252880 0.722824 0.750865 11.00000 -1.20000 AFIX 0 C12 1 0.455665 0.320271 1.062203 11.00000 0.02194 0.02524 = 0.02200 0.00803 0.00922 0.00626 AFIX 23 H12A 2 0.487269 0.346891 1.119881 11.00000 -1.20000 H12B 2 0.342697 0.318621 1.044755 11.00000 -1.20000 AFIX 0 C6 1 1.022253 0.664300 1.000697 11.00000 0.02327 0.01882 = 0.01295 0.00254 -0.00037 0.00478 AFIX 43 H6 2 1.115457 0.721511 1.024503 11.00000 -1.20000 AFIX 0 C32 1 0.678435 0.774007 0.769884 11.00000 0.02091 0.02405 = 0.02027 0.00263 0.01217 0.00719 AFIX 23 H32A 2 0.618383 0.819208 0.787456 11.00000 -1.20000 H32B 2 0.724754 0.754994 0.816801 11.00000 -1.20000 AFIX 0 C10 1 0.731675 0.514032 1.146816 11.00000 0.03264 0.03149 = 0.01665 0.00795 0.01029 0.00400 AFIX 33 H10A 2 0.825079 0.576188 1.160638 11.00000 -1.50000 H10B 2 0.637540 0.527590 1.163837 11.00000 -1.50000 H10C 2 0.758624 0.464780 1.173049 11.00000 -1.50000 AFIX 0 C14 1 0.313357 0.042601 1.009005 11.00000 0.04923 0.02736 = 0.07767 -0.00631 0.03939 -0.00217 PART -1 AFIX 23 H14A 2 0.341215 0.030314 0.956591 21.00000 -1.20000 H14B 2 0.397296 0.032660 1.047278 21.00000 -1.20000 AFIX 23 PART 0 PART 1 H14C 2 0.217449 0.005040 0.966075 -21.00000 -1.20000 H14D 2 0.411725 0.042187 0.987930 -21.00000 -1.20000 AFIX 0 PART 0 PART -1 C15B 1 0.155971 -0.029745 1.006877 21.00000 0.03921 0.02956 = 0.03098 -0.00308 0.01165 -0.00392 AFIX 33 H15A 2 0.160425 -0.097609 0.992075 21.00000 -1.50000 H15B 2 0.128689 -0.019053 1.058924 21.00000 -1.50000 H15C 2 0.072583 -0.021399 0.968196 21.00000 -1.50000 AFIX 0 PART 0 PART 1 C15A 1 0.307364 -0.002401 1.062778 -21.00000 0.05992 0.03294 = 0.04522 0.01152 0.02895 0.02421 AFIX 33 H15D 2 0.305265 -0.070781 1.042541 -21.00000 -1.50000 H15E 2 0.403433 0.032621 1.105111 -21.00000 -1.50000 H15F 2 0.208656 -0.004622 1.083200 -21.00000 -1.50000 AFIX 0 PART 0 H3A 2 0.768364 0.483483 0.575140 11.00000 0.02021 H3B 2 0.677328 0.492467 0.616219 11.00000 0.02674 HKLF 4 REM AO_KEB_DK_Dy_glyme_1_0m_a.res in P-1 REM R1 = 0.0318 for 10870 Fo > 4sig(Fo) and 0.0396 for all 12686 data REM 451 parameters refined using 2 restraints END WGHT 0.0346 0.0000 REM Highest difference peak 1.630, deepest hole -1.251, 1-sigma level 0.113 Q1 1 0.6430 0.4712 0.3818 11.00000 0.05 1.63 Q2 1 0.8602 0.6797 0.5828 11.00000 0.05 1.17 Q3 1 0.8704 0.6919 0.6774 11.00000 0.05 1.12 Q4 1 0.8613 0.7380 0.5773 11.00000 0.05 0.94 Q5 1 0.8145 0.6041 0.6214 11.00000 0.05 0.94 Q6 1 0.8214 0.6273 0.5718 11.00000 0.05 0.90 Q7 1 0.8982 0.7537 0.6383 11.00000 0.05 0.85 Q8 1 0.9732 0.7173 0.6133 11.00000 0.05 0.76 Q9 1 0.7467 0.6721 0.6482 11.00000 0.05 0.75 Q10 1 0.6260 0.4600 1.1594 11.00000 0.05 0.64 REM The information below was added by Olex2. REM REM R1 = 0.0318 for 10870 Fo > 4sig(Fo) and 0.0396 for all 46688 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.63, deepest hole -1.25 REM Mean Shift 0, Max Shift -0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0396 REM R1_gt = 0.0318 REM wR_ref = 0.0708 REM GOOF = 0.998 REM Shift_max = -0.002 REM Shift_mean = 0 REM Reflections_all = 46688 REM Reflections_gt = 10870 REM Parameters = n/a REM Hole = -1.25 REM Peak = 1.63 REM Flack = n/a ; _cod_data_source_file c8dt01270a2.cif _cod_data_source_block ao_keb_dk_dy_glyme_1_0m_a _cod_original_cell_volume 2055.13(9) _cod_database_code 7046672 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O3-H3A = O3-H3B 0.95 with sigma of 0.1 3. Others Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1) Sof(H14A)=Sof(H14B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1) 4.a Secondary CH2 refined with riding coordinates: C21(H21A,H21B), C28(H28A,H28B), C24(H24A,H24B), C30(H30A,H30B), C27(H27A, H27B), C22(H22A,H22B), C26(H26A,H26B), C20(H20A,H20B), C25(H25A,H25B), C23(H23A,H23B), C19(H19A,H19B), C12(H12A,H12B), C32(H32A,H32B), C14(H14A,H14B), C14(H14C,H14D) 4.b Me refined with riding coordinates: C10(H10A,H10B,H10C), C15B(H15A,H15B,H15C), C15A(H15D,H15E,H15F) 4.c Aromatic/amide H refined with riding coordinates: N2(H2), N1(H1), C5(H5), C8(H8), C6(H6) ; _shelx_fab_checksum 24338 _shelx_fab_file ; -12 0 3 -1.2524 0.0000 -12 0 4 -0.0091 0.0000 -12 0 5 0.0372 0.0000 -12 0 6 -0.9913 0.0000 -12 0 7 2.0693 0.0000 -12 0 8 -0.9634 0.0000 -12 1 1 2.8476 0.0000 -12 1 2 1.8304 0.0000 -12 1 3 -1.7869 0.0000 -12 1 4 -3.9578 0.0000 -12 1 5 1.9823 0.0000 -12 1 6 -1.6024 0.0000 -12 1 7 1.5064 0.0000 -12 1 8 0.9992 0.0000 -12 1 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0.0000 11 -1 4 0.0203 0.0000 11 -1 5 0.6575 0.0000 11 -1 6 -1.8999 0.0000 11 0 0 -0.5717 0.0000 11 0 1 1.7535 0.0000 11 0 2 0.8180 0.0000 11 0 3 -0.4259 0.0000 11 0 4 -0.7616 0.0000 11 0 5 1.9934 0.0000 11 1 0 -1.1170 0.0000 11 1 1 0.4705 0.0000 11 1 2 -0.2275 0.0000 11 1 3 1.0317 0.0000 11 1 4 -0.4910 0.0000 11 2 0 -1.4449 0.0000 11 2 1 1.6805 0.0000 11 2 2 -0.0085 0.0000 11 3 0 -2.5366 0.0000 12 -12 0 2.1134 0.0000 12 -11 0 2.1600 0.0000 12 -11 1 -2.3945 0.0000 12 -11 2 -0.4874 0.0000 12 -11 3 1.6393 0.0000 12 -10 0 1.8592 0.0000 12 -10 1 0.9252 0.0000 12 -10 2 -1.6074 0.0000 12 -10 3 0.3597 0.0000 12 -9 0 0.0173 0.0000 12 -9 1 -0.4089 0.0000 12 -9 2 0.9456 0.0000 12 -9 3 -0.2172 0.0000 12 -9 4 -0.2986 0.0000 12 -8 0 1.8784 0.0000 12 -8 1 -1.2849 0.0000 12 -8 2 -0.4802 0.0000 12 -8 3 2.9906 0.0000 12 -8 4 -1.9600 0.0000 12 -7 0 1.2161 0.0000 12 -7 1 0.3602 0.0000 12 -7 2 -2.3197 0.0000 12 -7 3 1.0444 0.0000 12 -7 4 0.5485 0.0000 12 -6 0 1.0836 0.0000 12 -6 1 -0.3707 0.0000 12 -6 2 -2.0099 0.0000 12 -6 3 2.5744 0.0000 12 -6 4 -1.6298 0.0000 12 -5 0 0.2595 0.0000 12 -5 1 3.1208 0.0000 12 -5 2 -4.8700 0.0000 12 -5 3 0.3907 0.0000 12 -5 4 1.9853 0.0000 12 -4 0 -2.1824 0.0000 12 -4 1 3.6010 0.0000 12 -4 2 -1.1840 0.0000 12 -4 3 -0.5191 0.0000 12 -3 0 -2.7106 0.0000 12 -3 1 3.1421 0.0000 12 -3 2 -1.4968 0.0000 12 -2 0 -3.0199 0.0000 12 -2 1 1.9034 0.0000 12 -1 0 -1.7647 0.0000 ; _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy01 Dy 0.86438(2) 0.69280(2) 0.63056(2) 0.01256(3) Uani 1 1 d . . . . O8 O 1.2373(2) 0.60089(12) 0.52886(10) 0.0210(4) Uani 1 1 d . . . . O6 O 0.60271(19) 0.64598(12) 0.65162(10) 0.0175(3) Uani 1 1 d . . . . O4 O 1.06831(19) 0.63017(12) 0.60424(10) 0.0179(3) Uani 1 1 d . . . . O3 O 0.7647(2) 0.51199(13) 0.61390(11) 0.0184(4) Uani 1 1 d D . . . O7 O 0.91966(19) 0.65647(12) 0.75838(10) 0.0177(3) Uani 1 1 d . . . . O5 O 0.7533(2) 0.62386(12) 0.49712(10) 0.0186(3) Uani 1 1 d . . . . O10 O 0.4282(2) 0.64210(13) 0.73185(11) 0.0237(4) Uani 1 1 d . . . . O9 O 0.5695(2) 0.59975(13) 0.38995(11) 0.0263(4) Uani 1 1 d . . . . O0 O 0.4212(2) 0.27315(13) 0.90289(11) 0.0269(4) Uani 1 1 d . . . . O1 O 0.5865(2) 0.19667(13) 1.04114(11) 0.0244(4) Uani 1 1 d . . . . N11 N 1.0559(2) 0.79570(14) 0.55106(12) 0.0150(4) Uani 1 1 d . . . . O2 O 0.3172(2) 0.14646(13) 1.03076(12) 0.0303(4) Uani 1 1 d . . . . N12 N 0.7296(2) 0.80345(14) 0.56347(12) 0.0157(4) Uani 1 1 d . . . . N13 N 0.8133(2) 0.82929(14) 0.73700(12) 0.0171(4) Uani 1 1 d . . . . N10 N 1.1377(2) 0.81901(14) 0.72326(11) 0.0157(4) Uani 1 1 d . . . . N2 N 1.0872(2) 0.68530(14) 0.87679(12) 0.0173(4) Uani 1 1 d . . . . H2 H 1.1884 0.7164 0.9025 0.021 Uiso 1 1 calc R . . . N1 N 0.6252(2) 0.40958(15) 0.89692(12) 0.0203(4) Uani 1 1 d . . . . H1 H 0.6013 0.3902 0.8453 0.024 Uiso 1 1 calc R . . . C29 C 1.1447(3) 0.64613(17) 0.54966(14) 0.0168(5) Uani 1 1 d . . . . C31 C 0.6448(3) 0.64745(17) 0.45767(15) 0.0188(5) Uani 1 1 d . . . . C21 C 1.1921(3) 0.88023(18) 0.60417(14) 0.0198(5) Uani 1 1 d . . . . H21A H 1.1526 0.9366 0.6208 0.024 Uiso 1 1 calc R . . . H21B H 1.2792 0.9032 0.5750 0.024 Uiso 1 1 calc R . . . C28 C 1.1204(3) 0.72432(18) 0.50680(15) 0.0191(5) Uani 1 1 d . . . . H28A H 1.2260 0.7620 0.4958 0.023 Uiso 1 1 calc R . . . H28B H 1.0442 0.6902 0.4557 0.023 Uiso 1 1 calc R . . . C24 C 0.6535(3) 0.85632(18) 0.61947(15) 0.0208(5) Uani 1 1 d . . . . H24A H 0.5518 0.8081 0.6259 0.025 Uiso 1 1 calc R . . . H24B H 0.6248 0.9089 0.5974 0.025 Uiso 1 1 calc R . . . C30 C 0.6010(3) 0.73493(18) 0.49656(15) 0.0198(5) Uani 1 1 d . . . . H30A H 0.5799 0.7729 0.4571 0.024 Uiso 1 1 calc R . . . H30B H 0.4991 0.7094 0.5155 0.024 Uiso 1 1 calc R . . . C27 C 1.1131(3) 0.90891(17) 0.76858(15) 0.0200(5) Uani 1 1 d . . . . H27A H 1.1087 0.9557 0.7341 0.024 Uiso 1 1 calc R . . . H27B H 1.2074 0.9434 0.8129 0.024 Uiso 1 1 calc R . . . C22 C 0.9636(3) 0.83626(17) 0.49593(14) 0.0171(5) Uani 1 1 d . . . . H22A H 0.9004 0.7822 0.4492 0.020 Uiso 1 1 calc R . . . H22B H 1.0411 0.8892 0.4780 0.020 Uiso 1 1 calc R . . . C26 C 0.9591(3) 0.88360(18) 0.80052(15) 0.0205(5) Uani 1 1 d . . . . H26A H 0.9671 0.8417 0.8387 0.025 Uiso 1 1 calc R . . . H26B H 0.9472 0.9461 0.8287 0.025 Uiso 1 1 calc R . . . C33 C 0.5590(3) 0.68048(17) 0.71339(15) 0.0167(5) Uani 1 1 d . . . . C5 C 0.9280(3) 0.61545(18) 1.04644(15) 0.0204(5) Uani 1 1 d . . . . H5 H 0.9553 0.6403 1.1019 0.024 Uiso 1 1 calc R . . . C1 C 0.5322(3) 0.35299(18) 0.93776(15) 0.0204(5) Uani 1 1 d . . . . C18 C 1.0545(3) 0.69660(16) 0.80372(14) 0.0149(4) Uani 1 1 d . . . . C20 C 1.2624(3) 0.85190(18) 0.67653(14) 0.0189(5) Uani 1 1 d . . . . H20A H 1.3058 0.7972 0.6603 0.023 Uiso 1 1 calc R . . . H20B H 1.3538 0.9102 0.7095 0.023 Uiso 1 1 calc R . . . C4 C 0.7914(3) 0.52912(17) 1.01304(14) 0.0176(5) Uani 1 1 d . . . . C25 C 0.7668(3) 0.90358(17) 0.69894(15) 0.0212(5) Uani 1 1 d . . . . H25A H 0.8666 0.9536 0.6925 0.025 Uiso 1 1 calc R . . . H25B H 0.7130 0.9392 0.7337 0.025 Uiso 1 1 calc R . . . C7 C 0.9812(3) 0.62990(17) 0.91892(14) 0.0163(5) Uani 1 1 d . . . . C9 C 0.7555(3) 0.49597(17) 0.93114(14) 0.0175(5) Uani 1 1 d . . . . C2 C 0.5680(3) 0.38824(18) 1.02292(14) 0.0193(5) Uani 1 1 d . . . . C23 C 0.8496(3) 0.87894(17) 0.53435(15) 0.0201(5) Uani 1 1 d . . . . H23A H 0.9138 0.9358 0.5790 0.024 Uiso 1 1 calc R . . . H23B H 0.7902 0.9050 0.4960 0.024 Uiso 1 1 calc R . . . C8 C 0.8483(3) 0.54635(17) 0.88319(14) 0.0175(5) Uani 1 1 d . . . . H8 H 0.8201 0.5234 0.8276 0.021 Uiso 1 1 calc R . . . C13 C 0.4626(3) 0.21608(18) 1.04257(14) 0.0204(5) Uani 1 1 d . . . . C3 C 0.6917(3) 0.47367(18) 1.05978(15) 0.0194(5) Uani 1 1 d . . . . C19 C 1.1948(3) 0.76375(18) 0.77748(14) 0.0178(5) Uani 1 1 d . . . . H19A H 1.2724 0.8120 0.8241 0.021 Uiso 1 1 calc R . . . H19B H 1.2529 0.7228 0.7509 0.021 Uiso 1 1 calc R . . . C12 C 0.4557(3) 0.32027(18) 1.06220(16) 0.0226(5) Uani 1 1 d . . . . H12A H 0.4873 0.3469 1.1199 0.027 Uiso 1 1 calc R . . . H12B H 0.3427 0.3186 1.0448 0.027 Uiso 1 1 calc R . . . C6 C 1.0223(3) 0.66430(18) 1.00070(14) 0.0194(5) Uani 1 1 d . . . . H6 H 1.1155 0.7215 1.0245 0.023 Uiso 1 1 calc R . . . C32 C 0.6784(3) 0.77401(18) 0.76988(15) 0.0213(5) Uani 1 1 d . . . . H32A H 0.6184 0.8192 0.7875 0.026 Uiso 1 1 calc R . . . H32B H 0.7248 0.7550 0.8168 0.026 Uiso 1 1 calc R . . . C10 C 0.7317(3) 0.5140(2) 1.14682(15) 0.0276(6) Uani 1 1 d . . . . H10A H 0.8251 0.5762 1.1606 0.041 Uiso 1 1 calc R . . . H10B H 0.6375 0.5276 1.1638 0.041 Uiso 1 1 calc R . . . H10C H 0.7586 0.4648 1.1730 0.041 Uiso 1 1 calc R . . . C14 C 0.3134(4) 0.0426(2) 1.0090(3) 0.0546(11) Uani 1 1 d . . . . H14A H 0.3412 0.0303 0.9566 0.066 Uiso 0.528(7) 1 calc R P A -1 H14B H 0.3973 0.0327 1.0473 0.066 Uiso 0.528(7) 1 calc R P A -1 H14C H 0.2174 0.0050 0.9661 0.066 Uiso 0.472(7) 1 calc R P A 1 H14D H 0.4117 0.0422 0.9879 0.066 Uiso 0.472(7) 1 calc R P A 1 C15B C 0.1560(7) -0.0297(4) 1.0069(4) 0.0377(17) Uani 0.528(7) 1 d . P A -1 H15A H 0.1604 -0.0976 0.9921 0.057 Uiso 0.528(7) 1 calc R P A -1 H15B H 0.1287 -0.0191 1.0589 0.057 Uiso 0.528(7) 1 calc R P A -1 H15C H 0.0726 -0.0214 0.9682 0.057 Uiso 0.528(7) 1 calc R P A -1 C15A C 0.3074(9) -0.0024(5) 1.0628(4) 0.042(2) Uani 0.472(7) 1 d . P A 1 H15D H 0.3053 -0.0708 1.0425 0.063 Uiso 0.472(7) 1 calc R P A 1 H15E H 0.4034 0.0326 1.1051 0.063 Uiso 0.472(7) 1 calc R P A 1 H15F H 0.2087 -0.0046 1.0832 0.063 Uiso 0.472(7) 1 calc R P A 1 H3A H 0.768(3) 0.483(2) 0.5751(17) 0.020(8) Uiso 1 1 d D . . . H3B H 0.677(4) 0.492(2) 0.6162(18) 0.027(9) Uiso 1 1 d D . . . 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 Dy01 0.01305(5) 0.01387(5) 0.01058(6) 0.00248(4) 0.00326(4) 0.00404(4) O8 0.0224(8) 0.0259(9) 0.0196(9) 0.0047(8) 0.0070(8) 0.0142(7) O6 0.0162(7) 0.0182(8) 0.0178(9) 0.0029(7) 0.0052(7) 0.0055(6) O4 0.0190(8) 0.0197(8) 0.0177(9) 0.0056(7) 0.0077(7) 0.0079(6) O3 0.0186(9) 0.0192(8) 0.0150(10) 0.0017(8) 0.0041(8) 0.0035(7) O7 0.0187(8) 0.0189(8) 0.0139(9) 0.0056(7) 0.0020(7) 0.0037(6) O5 0.0247(8) 0.0175(8) 0.0132(9) 0.0032(7) 0.0015(7) 0.0076(7) O10 0.0177(8) 0.0299(9) 0.0235(10) 0.0068(8) 0.0086(8) 0.0055(7) O9 0.0313(10) 0.0236(9) 0.0164(10) 0.0028(8) -0.0052(8) 0.0037(8) O0 0.0251(9) 0.0247(9) 0.0250(10) 0.0059(8) 0.0060(8) -0.0005(7) O1 0.0171(8) 0.0270(9) 0.0261(10) 0.0061(8) 0.0000(8) 0.0051(7) N11 0.0144(8) 0.0168(9) 0.0139(10) 0.0047(8) 0.0031(8) 0.0048(7) O2 0.0220(9) 0.0254(9) 0.0364(12) 0.0008(9) 0.0117(9) -0.0013(7) N12 0.0150(9) 0.0160(9) 0.0163(10) 0.0033(8) 0.0039(8) 0.0056(7) N13 0.0175(9) 0.0169(9) 0.0145(10) 0.0017(8) 0.0053(8) 0.0024(7) N10 0.0144(9) 0.0186(9) 0.0129(10) 0.0040(8) 0.0051(8) 0.0026(7) N2 0.0142(9) 0.0202(9) 0.0153(10) 0.0072(9) 0.0005(8) 0.0017(7) N1 0.0219(10) 0.0232(10) 0.0120(10) 0.0047(9) 0.0025(8) 0.0020(8) C29 0.0156(10) 0.0185(11) 0.0139(12) 0.0018(10) 0.0019(9) 0.0040(9) C31 0.0203(11) 0.0170(11) 0.0172(13) 0.0080(10) 0.0021(10) 0.0022(9) C21 0.0161(10) 0.0228(12) 0.0178(13) 0.0073(10) 0.0050(10) 0.0006(9) C28 0.0215(11) 0.0237(12) 0.0158(12) 0.0059(10) 0.0076(10) 0.0104(10) C24 0.0230(12) 0.0208(11) 0.0247(14) 0.0076(11) 0.0096(11) 0.0126(10) C30 0.0168(11) 0.0234(12) 0.0197(13) 0.0071(11) 0.0014(10) 0.0072(9) C27 0.0213(11) 0.0150(10) 0.0174(13) -0.0002(10) 0.0033(10) -0.0004(9) C22 0.0199(11) 0.0170(10) 0.0160(12) 0.0081(10) 0.0046(10) 0.0056(9) C26 0.0240(12) 0.0176(11) 0.0168(13) -0.0019(10) 0.0062(10) 0.0050(9) C33 0.0156(10) 0.0192(11) 0.0180(12) 0.0082(10) 0.0034(9) 0.0074(9) C5 0.0231(12) 0.0234(12) 0.0108(12) 0.0033(10) 0.0002(10) 0.0040(10) C1 0.0200(11) 0.0214(12) 0.0211(13) 0.0087(11) 0.0061(10) 0.0057(9) C18 0.0167(10) 0.0160(10) 0.0117(11) 0.0030(9) 0.0019(9) 0.0056(8) C20 0.0137(10) 0.0221(11) 0.0182(13) 0.0060(10) 0.0041(10) 0.0012(9) C4 0.0194(11) 0.0194(11) 0.0150(12) 0.0054(10) 0.0020(10) 0.0076(9) C25 0.0301(13) 0.0161(11) 0.0195(13) 0.0011(10) 0.0089(11) 0.0106(10) C7 0.0170(10) 0.0186(11) 0.0145(12) 0.0060(10) 0.0036(9) 0.0064(9) C9 0.0199(11) 0.0177(11) 0.0157(12) 0.0048(10) 0.0024(10) 0.0076(9) C2 0.0231(11) 0.0222(11) 0.0155(12) 0.0082(10) 0.0059(10) 0.0087(10) C23 0.0242(12) 0.0163(11) 0.0221(13) 0.0096(10) 0.0064(11) 0.0065(9) C8 0.0208(11) 0.0194(11) 0.0120(12) 0.0051(10) 0.0016(10) 0.0061(9) C13 0.0211(11) 0.0245(12) 0.0109(12) 0.0054(10) 0.0014(10) 0.0011(10) C3 0.0229(11) 0.0207(11) 0.0160(12) 0.0065(10) 0.0042(10) 0.0079(9) C19 0.0148(10) 0.0239(12) 0.0116(12) 0.0034(10) 0.0011(9) 0.0033(9) C12 0.0219(12) 0.0252(12) 0.0220(14) 0.0080(11) 0.0092(11) 0.0063(10) C6 0.0233(12) 0.0188(11) 0.0130(12) 0.0025(10) -0.0004(10) 0.0048(9) C32 0.0209(11) 0.0241(12) 0.0203(13) 0.0026(11) 0.0122(11) 0.0072(10) C10 0.0326(14) 0.0315(14) 0.0166(13) 0.0080(12) 0.0103(12) 0.0040(11) C14 0.049(2) 0.0274(15) 0.078(3) -0.0063(18) 0.039(2) -0.0022(14) C15B 0.039(3) 0.030(3) 0.031(3) -0.003(3) 0.012(3) -0.004(2) C15A 0.060(5) 0.033(3) 0.045(5) 0.012(3) 0.029(4) 0.024(3) 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' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 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 O6 Dy01 O4 142.36(6) O6 Dy01 O3 71.51(6) O6 Dy01 O7 81.55(6) O6 Dy01 O5 87.53(6) O6 Dy01 N11 143.22(6) O6 Dy01 N12 75.39(6) O6 Dy01 N13 66.84(6) O6 Dy01 N10 130.27(6) O4 Dy01 O3 70.92(6) O4 Dy01 O7 84.98(6) O4 Dy01 O5 83.80(6) O4 Dy01 N11 67.08(6) O4 Dy01 N12 132.30(6) O4 Dy01 N13 139.81(6) O4 Dy01 N10 73.39(6) O3 Dy01 N11 127.46(6) O3 Dy01 N12 128.37(6) O3 Dy01 N13 127.42(6) O3 Dy01 N10 126.39(6) O7 Dy01 O3 71.96(6) O7 Dy01 N11 131.74(6) O7 Dy01 N12 139.57(6) O7 Dy01 N13 71.50(6) O7 Dy01 N10 66.25(6) O5 Dy01 O3 73.19(6) O5 Dy01 O7 145.15(6) O5 Dy01 N11 72.28(6) O5 Dy01 N12 66.83(6) O5 Dy01 N13 133.19(6) O5 Dy01 N10 139.66(6) N11 Dy01 N13 105.08(6) N11 Dy01 N10 68.33(6) N12 Dy01 N11 68.51(6) N12 Dy01 N13 69.02(6) N12 Dy01 N10 105.24(6) N10 Dy01 N13 67.46(6) C33 O6 Dy01 125.24(15) C29 O4 Dy01 124.64(15) Dy01 O3 H3A 114(2) Dy01 O3 H3B 113(2) H3A O3 H3B 104(3) C18 O7 Dy01 122.08(14) C31 O5 Dy01 124.22(15) C21 N11 Dy01 111.47(14) C21 N11 C22 108.62(17) C28 N11 Dy01 105.61(13) C28 N11 C21 109.92(18) C28 N11 C22 110.19(18) C22 N11 Dy01 111.02(12) C13 O2 C14 115.7(2) C24 N12 Dy01 110.51(14) C30 N12 Dy01 106.62(13) C30 N12 C24 109.13(18) C30 N12 C23 109.76(19) C23 N12 Dy01 111.74(13) C23 N12 C24 109.04(17) C26 N13 Dy01 112.38(13) C26 N13 C25 108.31(18) C25 N13 Dy01 110.04(14) C32 N13 Dy01 105.81(13) C32 N13 C26 110.01(19) C32 N13 C25 110.29(19) C27 N10 Dy01 112.02(13) C20 N10 Dy01 110.37(14) C20 N10 C27 108.74(18) C19 N10 Dy01 106.59(13) C19 N10 C27 110.07(19) C19 N10 C20 109.00(18) C18 N2 H2 115.5 C18 N2 C7 128.9(2) C7 N2 H2 115.5 C1 N1 H1 117.9 C1 N1 C9 124.1(2) C9 N1 H1 117.9 O8 C29 O4 123.9(2) O8 C29 C28 118.1(2) O4 C29 C28 118.0(2) O5 C31 C30 117.7(2) O9 C31 O5 123.2(2) O9 C31 C30 119.0(2) N11 C21 H21A 109.1 N11 C21 H21B 109.1 N11 C21 C20 112.48(19) H21A C21 H21B 107.8 C20 C21 H21A 109.1 C20 C21 H21B 109.1 N11 C28 C29 113.49(19) N11 C28 H28A 108.9 N11 C28 H28B 108.9 C29 C28 H28A 108.9 C29 C28 H28B 108.9 H28A C28 H28B 107.7 N12 C24 H24A 109.3 N12 C24 H24B 109.3 N12 C24 C25 111.64(19) H24A C24 H24B 108.0 C25 C24 H24A 109.3 C25 C24 H24B 109.3 N12 C30 C31 113.13(19) N12 C30 H30A 109.0 N12 C30 H30B 109.0 C31 C30 H30A 109.0 C31 C30 H30B 109.0 H30A C30 H30B 107.8 N10 C27 H27A 109.0 N10 C27 H27B 109.0 N10 C27 C26 112.74(18) H27A C27 H27B 107.8 C26 C27 H27A 109.0 C26 C27 H27B 109.0 N11 C22 H22A 109.4 N11 C22 H22B 109.4 N11 C22 C23 111.36(19) H22A C22 H22B 108.0 C23 C22 H22A 109.4 C23 C22 H22B 109.4 N13 C26 C27 111.6(2) N13 C26 H26A 109.3 N13 C26 H26B 109.3 C27 C26 H26A 109.3 C27 C26 H26B 109.3 H26A C26 H26B 108.0 O6 C33 C32 117.70(19) O10 C33 O6 125.0(2) O10 C33 C32 117.2(2) C4 C5 H5 119.3 C6 C5 H5 119.3 C6 C5 C4 121.4(2) O0 C1 N1 120.5(2) O0 C1 C2 122.0(2) N1 C1 C2 117.5(2) O7 C18 N2 124.4(2) O7 C18 C19 120.2(2) N2 C18 C19 115.4(2) N10 C20 C21 111.30(19) N10 C20 H20A 109.4 N10 C20 H20B 109.4 C21 C20 H20A 109.4 C21 C20 H20B 109.4 H20A C20 H20B 108.0 C5 C4 C3 122.9(2) C9 C4 C5 117.1(2) C9 C4 C3 120.0(2) N13 C25 C24 112.79(19) N13 C25 H25A 109.0 N13 C25 H25B 109.0 C24 C25 H25A 109.0 C24 C25 H25B 109.0 H25A C25 H25B 107.8 C8 C7 N2 123.3(2) C8 C7 C6 121.1(2) C6 C7 N2 115.6(2) N1 C9 C4 118.4(2) N1 C9 C8 119.3(2) C4 C9 C8 122.3(2) C1 C2 C12 112.9(2) C3 C2 C1 121.1(2) C3 C2 C12 125.9(2) N12 C23 C22 112.43(18) N12 C23 H23A 109.1 N12 C23 H23B 109.1 C22 C23 H23A 109.1 C22 C23 H23B 109.1 H23A C23 H23B 107.8 C7 C8 C9 118.1(2) C7 C8 H8 120.9 C9 C8 H8 120.9 O1 C13 O2 123.1(2) O1 C13 C12 124.3(2) O2 C13 C12 112.5(2) C4 C3 C10 117.9(2) C2 C3 C4 118.8(2) C2 C3 C10 123.2(2) N10 C19 C18 111.26(18) N10 C19 H19A 109.4 N10 C19 H19B 109.4 C18 C19 H19A 109.4 C18 C19 H19B 109.4 H19A C19 H19B 108.0 C2 C12 H12A 109.4 C2 C12 H12B 109.4 C13 C12 C2 111.0(2) C13 C12 H12A 109.4 C13 C12 H12B 109.4 H12A C12 H12B 108.0 C5 C6 C7 119.9(2) C5 C6 H6 120.0 C7 C6 H6 120.0 N13 C32 C33 114.5(2) N13 C32 H32A 108.6 N13 C32 H32B 108.6 C33 C32 H32A 108.6 C33 C32 H32B 108.6 H32A C32 H32B 107.6 C3 C10 H10A 109.5 C3 C10 H10B 109.5 C3 C10 H10C 109.5 H10A C10 H10B 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 O2 C14 H14A 109.0 O2 C14 H14B 109.0 O2 C14 H14C 108.4 O2 C14 H14D 108.4 H14A C14 H14B 107.8 H14A C14 H14C 66.6 H14A C14 H14D 43.0 H14B C14 H14C 141.8 H14B C14 H14D 67.5 H14C C14 H14D 107.4 C15B C14 O2 113.0(3) C15B C14 H14A 109.0 C15B C14 H14B 109.0 C15B C14 H14C 47.3 C15B C14 H14D 136.7 C15A C14 O2 115.6(4) C15A C14 H14A 133.8 C15A C14 H14B 46.5 C15A C14 H14C 108.4 C15A C14 H14D 108.4 C15A C14 C15B 64.3(4) C14 C15B H15A 109.5 C14 C15B H15B 109.5 C14 C15B H15C 109.5 H15A C15B H15B 109.5 H15A C15B H15C 109.5 H15B C15B H15C 109.5 C15A C15B C14 50.7(3) C15A C15B H15A 88.9 C15A C15B H15B 74.2 C15A C15B H15C 157.8 C14 C15A C15B 65.0(5) C14 C15A H15D 109.5 C14 C15A H15E 109.5 C14 C15A H15F 109.5 C15B C15A H15D 85.8 C15B C15A H15E 164.6 C15B C15A H15F 62.0 H15D C15A H15E 109.5 H15D C15A H15F 109.5 H15E C15A H15F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Dy01 O6 2.2996(15) Dy01 O4 2.3032(15) Dy01 O3 2.4331(17) Dy01 O7 2.4227(16) Dy01 O5 2.3316(17) Dy01 N11 2.6282(18) Dy01 N12 2.5996(19) Dy01 N13 2.6570(19) Dy01 N10 2.6417(19) O8 C29 1.241(3) O6 C33 1.275(3) O4 C29 1.265(3) O3 H3A 0.74(3) O3 H3B 0.74(3) O7 C18 1.241(3) O5 C31 1.266(3) O10 C33 1.234(3) O9 C31 1.247(3) O0 C1 1.249(3) O1 C13 1.206(3) N11 C21 1.484(3) N11 C28 1.476(3) N11 C22 1.487(3) O2 C13 1.329(3) O2 C14 1.466(4) N12 C24 1.494(3) N12 C30 1.480(3) N12 C23 1.491(3) N13 C26 1.482(3) N13 C25 1.484(3) N13 C32 1.472(3) N10 C27 1.488(3) N10 C20 1.480(3) N10 C19 1.476(3) N2 H2 0.8800 N2 C18 1.332(3) N2 C7 1.420(3) N1 H1 0.8800 N1 C1 1.352(3) N1 C9 1.382(3) C29 C28 1.513(3) C31 C30 1.506(3) C21 H21A 0.9900 C21 H21B 0.9900 C21 C20 1.515(3) C28 H28A 0.9900 C28 H28B 0.9900 C24 H24A 0.9900 C24 H24B 0.9900 C24 C25 1.513(4) C30 H30A 0.9900 C30 H30B 0.9900 C27 H27A 0.9900 C27 H27B 0.9900 C27 C26 1.509(3) C22 H22A 0.9900 C22 H22B 0.9900 C22 C23 1.503(3) C26 H26A 0.9900 C26 H26B 0.9900 C33 C32 1.514(3) C5 H5 0.9500 C5 C4 1.407(3) C5 C6 1.369(3) C1 C2 1.456(3) C18 C19 1.508(3) C20 H20A 0.9900 C20 H20B 0.9900 C4 C9 1.399(3) C4 C3 1.451(3) C25 H25A 0.9900 C25 H25B 0.9900 C7 C8 1.376(3) C7 C6 1.398(3) C9 C8 1.402(3) C2 C3 1.354(3) C2 C12 1.506(3) C23 H23A 0.9900 C23 H23B 0.9900 C8 H8 0.9500 C13 C12 1.501(3) C3 C10 1.495(3) C19 H19A 0.9900 C19 H19B 0.9900 C12 H12A 0.9900 C12 H12B 0.9900 C6 H6 0.9500 C32 H32A 0.9900 C32 H32B 0.9900 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C14 H14A 0.9900 C14 H14B 0.9900 C14 H14C 0.9900 C14 H14D 0.9900 C14 C15B 1.452(6) C14 C15A 1.239(7) C15B H15A 0.9800 C15B H15B 0.9800 C15B H15C 0.9800 C15B C15A 1.443(9) C15A H15D 0.9800 C15A H15E 0.9800 C15A H15F 0.9800 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 -0.282 0.000 0.500 693.2 196.7