#------------------------------------------------------------------------------ #$Date: 2026-06-04 17:58:32 +0100 (Thu, 04 Jun 2026) $ #$Revision: 306210 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721080.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_7721080 loop_ _publ_author_name 'Kong, Yin-Cong' 'Yang, Zi' 'Liu, Yi' 'Wang, Chen' 'Sun, Rong' 'Sun, Zheng' 'Wang, Bing-Wu' 'Gao, Song' _publ_section_title ; A dysprosium alkylidene single molecule magnet. ; _journal_issue 19 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7492 _journal_page_last 7496 _journal_paper_doi 10.1039/d6dt00641h _journal_volume 55 _journal_year 2026 _chemical_formula_moiety 'C37 H54 Cl Dy N3 P Se Si, [+ solvents]' _chemical_formula_sum 'C37 H54 Cl Dy N3 P Se Si' _chemical_formula_weight 876.80 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-10-25 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2026-01-22 deposited with the CCDC. 2026-04-20 downloaded from the CCDC. ; _cell_angle_alpha 108.3600(10) _cell_angle_beta 95.0090(10) _cell_angle_gamma 110.0140(10) _cell_formula_units_Z 2 _cell_length_a 12.0201(3) _cell_length_b 12.9019(4) _cell_length_c 16.9940(5) _cell_measurement_reflns_used 9153 _cell_measurement_temperature 200.00 _cell_measurement_theta_max 72.385 _cell_measurement_theta_min 3.412 _cell_volume 2293.31(12) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 200.00 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 microsource' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0289 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 90474 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 72.399 _diffrn_reflns_theta_min 3.489 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 3.57 _diffrn_source_power 0.24972149999999999 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.95 _exptl_absorpt_coefficient_mu 9.886 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.3920 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.270 _exptl_crystal_description block _exptl_crystal_F_000 886 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.425 _refine_diff_density_min -1.898 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 417 _refine_ls_number_reflns 13717 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0357 _refine_ls_R_factor_gt 0.0353 _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^)+(0.0659P)^2^+1.8714P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0986 _refine_ls_wR_factor_ref 0.0990 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13433 _reflns_number_total 13717 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00641h2.cif _cod_data_source_block 230907c_0m _cod_database_code 7721080 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.438 _shelx_estimated_absorpt_t_min 0.383 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C22(H22), C10(H10), C7(H7) 2.b Secondary CH2 refined with riding coordinates: C19(H19A,H19B), C18(H18A,H18B) 2.c Aromatic/amide H refined with riding coordinates: C15(H15), C37(H37), C35(H35), C33(H33), C34(H34), C36(H36), C27(H27), C5(H5), C31(H31), C30(H30), C3(H3), C29(H29), C4(H4), C28(H28) 2.d Idealised Me refined as rotating group: C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C13(H13A,H13B, H13C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C8(H8A,H8B, H8C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230907c_0m_a.res in P-1 230907c_0m.res created by SHELXL-2018/3 at 13:36:32 on 25-Oct-2025 REM Old TITL 230907c_0m_a.res in P-1 REM SHELXT solution in P-1: R1 0.102, Rweak 0.023, Alpha 0.054 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C34 Cl Dy N6 P Se Si CELL 1.34138 12.0201 12.9019 16.994 108.36 95.009 110.014 ZERR 2 0.0003 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H Cl Dy N P Se Si DISP C 0.0137 0.0067 57.1 DISP Cl 0.3281 0.5435 4162.2 DISP Dy -5.9987 12.4498 95237.5 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP P 0.2543 0.3332 2560.5 DISP Se -1.0833 0.8881 6972.5 DISP Si 0.2153 0.2529 1947.9 UNIT 74 108 2 2 6 2 2 2 L.S. 10 PLAN 26 SIZE 0.1 0.11 0.12 TEMP -73.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT -4 1 3 OMIT -4 2 2 OMIT -3 1 1 OMIT -3 1 2 OMIT -3 1 3 OMIT -3 1 4 OMIT -3 3 3 OMIT -2 1 0 OMIT -2 1 1 OMIT -2 1 2 OMIT -1 0 2 OMIT -1 1 0 OMIT -1 1 2 OMIT -1 3 1 OMIT -1 3 2 OMIT -1 4 1 OMIT 0 -3 8 OMIT 0 0 1 OMIT 0 1 0 OMIT 1 -2 1 OMIT 1 -1 2 OMIT 2 -4 3 OMIT 2 -3 2 OMIT 3 -3 1 OMIT 3 -3 3 REM REM REM WGHT 0.065900 1.871400 FVAR 0.42819 DY1 4 0.335768 0.758912 0.752697 11.00000 0.02072 0.01798 = 0.02366 0.00594 0.00379 0.00702 SE1 7 0.252133 0.536587 0.604320 11.00000 0.03562 0.02095 = 0.02542 0.00707 0.01061 0.00495 P1 6 0.177991 0.474427 0.699892 11.00000 0.02688 0.01850 = 0.02753 0.01001 0.00799 0.00771 CL1 3 0.553420 0.879046 0.841577 11.00000 0.02862 0.04706 = 0.03787 0.00897 -0.00455 0.00450 SI1 8 0.402539 0.545076 0.842499 11.00000 0.04283 0.04578 = 0.03306 0.01950 0.00784 0.02715 N2 5 0.163101 0.790257 0.716563 11.00000 0.02112 0.02499 = 0.03735 0.00776 0.00721 0.00909 N1 5 0.395788 0.851859 0.653282 11.00000 0.02123 0.01889 = 0.03004 0.00771 0.00378 0.00545 C22 1 0.270512 0.571483 0.799264 11.00000 0.03059 0.02500 = 0.02559 0.01109 0.00626 0.01260 AFIX 13 H22 2 0.219469 0.581219 0.842288 11.00000 -1.20000 AFIX 0 C1 1 0.521491 0.923801 0.659651 11.00000 0.02325 0.02208 = 0.03236 0.01125 0.00689 0.00389 N3 5 0.273725 0.861036 0.883358 11.00000 0.03816 0.03137 = 0.02968 0.00260 0.00983 0.01231 C15 1 0.188973 0.790400 0.576698 11.00000 0.02893 0.02394 = 0.03262 0.00849 -0.00139 0.00899 AFIX 43 H15 2 0.143394 0.762060 0.520313 11.00000 -1.20000 AFIX 0 C32 1 0.024540 0.471468 0.697904 11.00000 0.02644 0.02196 = 0.03006 0.01212 0.00845 0.00749 C16 1 0.119978 0.780269 0.638454 11.00000 0.02122 0.01890 = 0.04210 0.00934 0.00007 0.00636 C14 1 0.316137 0.836532 0.586155 11.00000 0.03154 0.02033 = 0.02926 0.00882 0.00477 0.01000 C2 1 0.603130 0.869368 0.636602 11.00000 0.02374 0.02918 = 0.04494 0.01454 0.00928 0.00704 C37 1 -0.043771 0.463006 0.623776 11.00000 0.03120 0.03368 = 0.02985 0.01141 0.00494 0.00863 AFIX 43 H37 2 -0.009956 0.460031 0.575025 11.00000 -1.20000 AFIX 0 C26 1 0.153104 0.316913 0.668864 11.00000 0.03040 0.01972 = 0.04603 0.01306 0.00842 0.00840 C6 1 0.561222 1.047572 0.691338 11.00000 0.03184 0.02332 = 0.03891 0.01052 0.00509 0.00344 C10 1 0.479886 1.111323 0.724643 11.00000 0.04782 0.02154 = 0.04574 0.00992 0.01213 0.00914 AFIX 13 H10 2 0.397338 1.050003 0.716602 11.00000 -1.20000 AFIX 0 C23 1 0.507113 0.536217 0.768760 11.00000 0.05085 0.08361 = 0.05211 0.02753 0.01786 0.04433 AFIX 137 H23A 2 0.460332 0.481779 0.711480 11.00000 -1.50000 H23B 2 0.565438 0.506975 0.788070 11.00000 -1.50000 H23C 2 0.550771 0.615221 0.767804 11.00000 -1.50000 AFIX 0 C35 1 -0.211405 0.463223 0.691365 11.00000 0.02739 0.03994 = 0.05856 0.02112 0.01041 0.00918 AFIX 43 H35 2 -0.291623 0.460566 0.689121 11.00000 -1.20000 AFIX 0 C17 1 -0.012036 0.760207 0.611985 11.00000 0.02392 0.03999 = 0.06313 0.02028 -0.00027 0.01194 AFIX 137 H17A 2 -0.064553 0.686851 0.617508 11.00000 -1.50000 H17B 2 -0.029218 0.753614 0.552766 11.00000 -1.50000 H17C 2 -0.027491 0.827214 0.648605 11.00000 -1.50000 AFIX 0 C33 1 -0.027178 0.474588 0.768678 11.00000 0.03464 0.04615 = 0.03564 0.02232 0.01333 0.01493 AFIX 43 H33 2 0.017769 0.478871 0.819265 11.00000 -1.20000 AFIX 0 C7 1 0.563769 0.735628 0.606059 11.00000 0.02768 0.03112 = 0.05229 0.01489 0.01487 0.01331 AFIX 13 H7 2 0.497546 0.705839 0.634946 11.00000 -1.20000 AFIX 0 C34 1 -0.144539 0.471426 0.765168 11.00000 0.03389 0.05317 = 0.04621 0.02350 0.01900 0.01681 AFIX 43 H34 2 -0.178853 0.474925 0.813750 11.00000 -1.20000 AFIX 0 C21 1 0.319980 0.850556 0.962658 11.00000 0.06061 0.05280 = 0.02541 0.00361 0.00932 0.02051 AFIX 137 H21A 2 0.292162 0.766583 0.955276 11.00000 -1.50000 H21B 2 0.289604 0.891947 1.009133 11.00000 -1.50000 H21C 2 0.408884 0.886180 0.976212 11.00000 -1.50000 AFIX 0 C36 1 -0.161213 0.458908 0.620970 11.00000 0.03017 0.04280 = 0.04563 0.01933 0.00203 0.01062 AFIX 43 H36 2 -0.207237 0.453096 0.570239 11.00000 -1.20000 AFIX 0 C19 1 0.140024 0.800902 0.860589 11.00000 0.03808 0.03712 = 0.04240 0.00888 0.02085 0.01528 AFIX 23 H19A 2 0.106110 0.838993 0.907056 11.00000 -1.20000 H19B 2 0.116648 0.716942 0.854617 11.00000 -1.20000 AFIX 0 C27 1 0.188335 0.259833 0.598244 11.00000 0.05765 0.02685 = 0.04366 0.00926 0.00732 0.02138 AFIX 43 H27 2 0.224696 0.301880 0.564092 11.00000 -1.20000 AFIX 0 C18 1 0.086163 0.805749 0.778751 11.00000 0.02944 0.04161 = 0.05079 0.01153 0.01656 0.01843 AFIX 23 H18A 2 0.003799 0.742370 0.754884 11.00000 -1.20000 H18B 2 0.079002 0.883105 0.790370 11.00000 -1.20000 AFIX 0 C5 1 0.681311 1.115673 0.695339 11.00000 0.03840 0.02633 = 0.05638 0.01480 0.00601 -0.00381 AFIX 43 H5 2 0.708910 1.199720 0.716510 11.00000 -1.20000 AFIX 0 C13 1 0.357624 0.872353 0.513528 11.00000 0.04581 0.04006 = 0.03515 0.02021 0.00775 0.01364 AFIX 137 H13A 2 0.353900 0.949269 0.520149 11.00000 -1.50000 H13B 2 0.304561 0.812430 0.459507 11.00000 -1.50000 H13C 2 0.441252 0.878534 0.513942 11.00000 -1.50000 AFIX 0 C31 1 0.099952 0.254412 0.718326 11.00000 0.06307 0.03594 = 0.08659 0.03672 0.03969 0.02255 AFIX 43 H31 2 0.074780 0.292802 0.766714 11.00000 -1.20000 AFIX 0 C24 1 0.488710 0.666845 0.947258 11.00000 0.06396 0.06783 = 0.03768 0.01526 -0.00846 0.03179 AFIX 137 H24A 2 0.519932 0.742880 0.939395 11.00000 -1.50000 H24B 2 0.556631 0.651440 0.970049 11.00000 -1.50000 H24C 2 0.434624 0.669886 0.987108 11.00000 -1.50000 AFIX 0 C9 1 0.664457 0.696529 0.629968 11.00000 0.04398 0.05164 = 0.07114 0.02541 0.01514 0.02888 AFIX 137 H9A 2 0.730665 0.722600 0.601798 11.00000 -1.50000 H9B 2 0.631888 0.609863 0.611718 11.00000 -1.50000 H9C 2 0.695247 0.732103 0.691687 11.00000 -1.50000 AFIX 0 C20 1 0.312950 0.988618 0.897303 11.00000 0.05815 0.02948 = 0.05419 0.00112 0.01821 0.01320 AFIX 137 H20A 2 0.401540 1.027314 0.915632 11.00000 -1.50000 H20B 2 0.276146 1.025715 0.941269 11.00000 -1.50000 H20C 2 0.287132 0.997286 0.844240 11.00000 -1.50000 AFIX 0 C30 1 0.083409 0.136360 0.697519 11.00000 0.06168 0.04059 = 0.12565 0.05274 0.03813 0.01983 AFIX 43 H30 2 0.047740 0.094376 0.731890 11.00000 -1.20000 AFIX 0 C3 1 0.722001 0.940939 0.640970 11.00000 0.02582 0.04318 = 0.06615 0.02183 0.01378 0.00725 AFIX 43 H3 2 0.777804 0.905371 0.624337 11.00000 -1.20000 AFIX 0 C8 1 0.510377 0.675674 0.510896 11.00000 0.05759 0.03905 = 0.05932 0.00732 0.00260 0.02023 AFIX 137 H8A 2 0.435985 0.688076 0.497791 11.00000 -1.50000 H8B 2 0.491480 0.590433 0.493267 11.00000 -1.50000 H8C 2 0.569286 0.709908 0.480354 11.00000 -1.50000 AFIX 0 C11 1 0.467353 1.190886 0.677222 11.00000 0.07926 0.04595 = 0.06330 0.02544 0.01937 0.03315 AFIX 137 H11A 2 0.547362 1.251792 0.684220 11.00000 -1.50000 H11B 2 0.413310 1.229073 0.700304 11.00000 -1.50000 H11C 2 0.433342 1.142856 0.616709 11.00000 -1.50000 AFIX 0 C29 1 0.118944 0.079901 0.626640 11.00000 0.06040 0.02458 = 0.11369 0.02355 0.01146 0.01709 AFIX 43 H29 2 0.107520 -0.000946 0.612381 11.00000 -1.20000 AFIX 0 C4 1 0.760393 1.063421 0.669223 11.00000 0.03004 0.04326 = 0.07005 0.02448 0.00834 -0.00176 AFIX 43 H4 2 0.841305 1.110966 0.670467 11.00000 -1.20000 AFIX 0 C25 1 0.358948 0.406792 0.867268 11.00000 0.08466 0.06738 = 0.07574 0.04756 0.01865 0.04770 AFIX 137 H25A 2 0.302034 0.407534 0.905165 11.00000 -1.50000 H25B 2 0.431687 0.403187 0.895143 11.00000 -1.50000 H25C 2 0.320311 0.337286 0.814460 11.00000 -1.50000 AFIX 0 C12 1 0.527678 1.185213 0.819873 11.00000 0.09040 0.03539 = 0.04904 0.00573 0.01147 0.02259 AFIX 137 H12A 2 0.548821 1.137619 0.848885 11.00000 -1.50000 H12B 2 0.464866 1.209326 0.843287 11.00000 -1.50000 H12C 2 0.599908 1.255944 0.828341 11.00000 -1.50000 AFIX 0 C28 1 0.170848 0.140473 0.576632 11.00000 0.08623 0.03217 = 0.07163 0.00691 0.01050 0.03430 AFIX 43 H28 2 0.194640 0.101412 0.527739 11.00000 -1.20000 AFIX 0 HKLF 4 REM 230907c_0m_a.res in P-1 REM wR2 = 0.0990, GooF = S = 1.034, Restrained GooF = 1.034 for all data REM R1 = 0.0353 for 13433 Fo > 4sig(Fo) and 0.0357 for all 13717 data REM 417 parameters refined using 0 restraints END WGHT 0.0657 1.8718 REM Highest difference peak 1.425, deepest hole -1.898, 1-sigma level 0.104 Q1 1 0.0713 0.9417 0.8888 11.00000 0.05 1.43 Q2 1 0.2619 0.7629 0.7380 11.00000 0.05 1.12 Q3 1 0.3049 0.8403 0.7592 11.00000 0.05 1.02 Q4 1 0.4018 0.7224 0.7626 11.00000 0.05 1.01 Q5 1 0.3426 0.6600 0.7357 11.00000 0.05 0.97 Q6 1 0.2235 0.6229 0.6120 11.00000 0.05 0.62 Q7 1 0.1807 0.5360 0.5867 11.00000 0.05 0.58 Q8 1 0.2823 0.6415 0.6370 11.00000 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0 3 -0.2589 1.1601 14 0 4 0.2698 1.0792 14 0 5 0.5060 1.0791 14 0 6 0.9859 0.8323 14 1 0 0.3628 -0.4210 14 1 1 -0.7369 0.3694 14 1 2 -1.2360 1.1953 14 1 3 -1.1269 2.0746 14 1 4 0.1366 1.7742 14 1 5 0.0427 1.1505 14 2 0 0.3397 -1.5402 14 2 1 -0.2633 -1.8441 14 2 2 -0.0312 -0.6829 14 2 3 0.1178 1.1933 14 3 0 0.2848 -0.1870 14 3 1 0.5412 -1.2977 15 -13 0 -0.7760 -3.1533 15 -13 1 -0.4263 -1.7070 15 -13 2 -0.4019 -0.4162 15 -13 3 -0.1715 0.3065 15 -13 4 0.1475 -0.3975 15 -13 5 0.6527 -0.7612 15 -13 6 0.5403 -0.6991 15 -12 0 0.4282 0.5967 15 -12 1 -0.0610 0.7765 15 -12 2 -0.3414 0.2808 15 -12 3 -0.0596 -0.8267 15 -12 4 -0.0017 -0.8377 15 -12 5 0.0278 0.1982 15 -12 6 -0.2959 0.7459 15 -12 7 0.1776 0.0436 15 -12 8 0.3729 -1.2669 15 -11 0 0.2325 0.9134 15 -11 1 0.5437 1.0729 15 -11 2 0.2913 0.8460 15 -11 3 -0.3926 -0.2872 15 -11 4 -1.0204 -0.1618 15 -11 5 -0.5040 0.0185 15 -11 6 0.1423 -0.5912 15 -11 7 0.8561 -1.5252 15 -11 8 0.6207 -1.7391 15 -10 0 0.0774 -0.1491 15 -10 1 0.2966 0.9727 15 -10 2 -0.0173 1.8310 15 -10 3 -0.6804 0.7794 15 -10 4 -1.1856 0.0177 15 -10 5 -0.5397 -0.3543 15 -10 6 0.0276 -0.1842 15 -10 7 0.3034 0.5926 15 -10 8 -0.1429 1.7488 15 -10 9 -0.5445 1.9234 15 -9 0 -0.1934 -0.1251 15 -9 1 -0.4462 -0.1279 15 -9 2 -0.2531 -0.4733 15 -9 3 0.1137 -0.9855 15 -9 4 -0.0647 -0.2218 15 -9 5 0.0897 0.8898 15 -9 6 -0.0744 1.1997 15 -9 7 -0.0554 0.4733 15 -9 8 0.2163 -0.4220 15 -9 9 0.5525 -1.7342 15 -8 0 -0.9675 0.7159 15 -8 1 -0.2926 -0.8306 15 -8 2 -0.0551 -1.3752 15 -8 3 -0.1840 -0.6540 15 -8 4 -0.9771 0.2672 15 -8 5 -0.9603 0.3015 15 -8 6 -0.8219 -0.2871 15 -8 7 -0.4887 -1.0991 15 -8 8 0.0392 -1.4750 15 -8 9 0.3867 -1.7782 15 -7 0 -0.4402 -0.0656 15 -7 1 0.7328 -0.2642 15 -7 2 0.4251 0.2647 15 -7 3 -0.4019 0.4893 15 -7 4 -1.0992 -0.2465 15 -7 5 -0.4316 -1.0469 15 -7 6 0.3518 -0.9022 15 -7 7 0.5385 -0.2716 15 -7 8 0.4132 0.4053 15 -7 9 0.2600 0.9311 15 -6 0 -2.1985 -0.4202 15 -6 1 -1.1832 1.0915 15 -6 2 -1.0529 1.8213 15 -6 3 -1.0319 1.2444 15 -6 4 -0.6918 0.1779 15 -6 5 -0.2282 -0.3735 15 -6 6 -0.3229 -0.4029 15 -6 7 -0.7150 0.1042 15 -6 8 -0.7479 0.9314 15 -6 9 -0.3647 1.8562 15 -5 0 0.1969 -0.9841 15 -5 1 0.7555 -0.0294 15 -5 2 0.6030 -0.0864 15 -5 3 0.1519 -0.4558 15 -5 4 -0.0291 -0.2691 15 -5 5 -0.1438 0.5787 15 -5 6 -0.0907 1.1184 15 -5 7 0.2011 1.4869 15 -5 8 -0.0457 1.4395 15 -4 0 -0.8587 0.4783 15 -4 1 -0.6814 -0.4011 15 -4 2 -0.4807 -1.7195 15 -4 3 -0.6127 -1.7270 15 -4 4 -0.6770 -0.4141 15 -4 5 -0.1001 1.0988 15 -4 6 0.4988 1.7186 15 -4 7 0.7609 1.7694 15 -3 0 -0.5603 0.4876 15 -3 1 0.0503 -0.0181 15 -3 2 0.3209 -0.4236 15 -3 3 0.2618 0.4669 15 -3 4 -0.2499 1.3569 15 -3 5 -0.0663 0.7732 15 -3 6 -0.1535 -0.3296 15 -3 7 0.0040 -0.6591 15 -2 0 -0.8180 0.2698 15 -2 1 0.0511 0.8960 15 -2 2 0.1910 1.5607 15 -2 3 0.7927 2.3570 15 -2 4 0.6634 1.9085 15 -2 5 0.6283 0.0711 15 -2 6 0.1400 -1.0206 15 -1 0 -0.4475 -0.9777 15 -1 1 -1.0140 -1.1861 15 -1 2 -2.1176 0.0203 15 -1 3 -1.6954 1.9643 15 -1 4 -0.8777 2.5713 15 0 0 0.9923 -0.0616 15 0 1 -0.2799 -0.8215 15 0 2 -1.3613 -0.4032 15 0 3 -0.8656 0.9479 15 1 0 0.0858 2.4134 15 1 1 -0.6956 2.0213 16 -11 0 0.0502 -0.9643 16 -11 1 -0.0128 -0.5707 16 -11 2 0.1087 -0.6254 16 -11 3 0.2549 -1.0056 16 -11 4 0.5788 -0.7486 16 -10 0 -0.0783 2.7231 16 -10 1 -0.2220 2.6849 16 -10 2 0.0301 1.1760 16 -10 3 0.0548 -0.9561 16 -10 4 -0.1386 -1.0313 16 -10 5 -0.1522 0.0562 16 -9 0 -1.0785 1.5602 16 -9 1 -0.6706 0.7867 16 -9 2 0.3908 0.2149 16 -9 3 0.9910 0.1600 16 -9 4 0.6741 0.8348 16 -9 5 0.5562 0.5872 16 -9 6 0.0589 -0.5423 16 -8 0 0.1857 -3.0009 16 -8 1 0.8936 -2.6336 16 -8 2 0.4147 -0.2704 16 -8 3 -0.4040 1.4342 16 -8 4 -1.0724 1.2009 16 -8 5 -0.4672 -0.4843 16 -8 6 0.0152 -1.7778 16 -7 0 0.5585 -0.9749 16 -7 1 1.2668 -0.3053 16 -7 2 0.2721 0.4820 16 -7 3 -0.5019 -0.0522 16 -7 4 -0.5125 -0.7522 16 -7 5 0.2541 -0.5534 16 -7 6 0.4380 0.4681 16 -6 0 -1.0919 1.5470 16 -6 1 -0.5359 1.8967 16 -6 2 -0.6490 0.4966 16 -6 3 -0.4283 -1.2928 16 -6 4 -0.0961 -1.3913 16 -6 5 -0.2163 -0.2798 16 -5 0 0.6775 1.3170 16 -5 1 0.7223 1.9291 16 -5 2 0.6254 0.8701 16 -5 3 0.3799 0.1965 16 -5 4 0.1298 0.7923 16 -5 5 -0.3061 1.6113 16 -4 0 -0.8226 -2.2241 16 -4 1 -0.3937 -1.8428 16 -4 2 -0.0816 -0.9467 16 -4 3 -0.1719 0.9316 16 -4 4 -0.0656 2.1393 16 -3 0 -0.0687 -2.3933 16 -3 1 0.0546 -2.1577 16 -3 2 -0.1360 -0.6320 16 -3 3 -0.0720 1.4609 16 -2 0 0.0326 2.0047 16 -2 1 -0.4275 1.4240 16 -2 2 -0.9994 1.4130 16 -1 0 -0.3534 1.5579 17 -7 0 0.1668 0.5638 0 0 0 0.0 0.0 ; _shelx_fab_checksum 62443 _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_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.33577(2) 0.75891(2) 0.75270(2) 0.02147(4) Uani 1 1 d . . . . . Se1 Se 0.25213(3) 0.53659(2) 0.60432(2) 0.02919(6) Uani 1 1 d . . . . . P1 P 0.17799(6) 0.47443(5) 0.69989(4) 0.02410(11) Uani 1 1 d . . . . . Cl1 Cl 0.55342(6) 0.87905(7) 0.84158(5) 0.04332(16) Uani 1 1 d . . . . . Si1 Si 0.40254(8) 0.54508(8) 0.84250(5) 0.03650(16) Uani 1 1 d . . . . . N2 N 0.16310(19) 0.7903(2) 0.71656(15) 0.0287(4) Uani 1 1 d . . . . . N1 N 0.39579(18) 0.85186(18) 0.65328(14) 0.0245(4) Uani 1 1 d . . . . . C22 C 0.2705(2) 0.5715(2) 0.79926(16) 0.0261(4) Uani 1 1 d . . . . . H22 H 0.219469 0.581219 0.842288 0.031 Uiso 1 1 calc R U . . . C1 C 0.5215(2) 0.9238(2) 0.65965(17) 0.0269(4) Uani 1 1 d . . . . . N3 N 0.2737(2) 0.8610(2) 0.88336(16) 0.0355(5) Uani 1 1 d . . . . . C15 C 0.1890(2) 0.7904(2) 0.57670(18) 0.0299(5) Uani 1 1 d . . . . . H15 H 0.143394 0.762060 0.520313 0.036 Uiso 1 1 calc R U . . . C32 C 0.0245(2) 0.4715(2) 0.69790(16) 0.0259(4) Uani 1 1 d . . . . . C16 C 0.1200(2) 0.7803(2) 0.63845(18) 0.0288(5) Uani 1 1 d . . . . . C14 C 0.3161(2) 0.8365(2) 0.58615(16) 0.0273(4) Uani 1 1 d . . . . . C2 C 0.6031(2) 0.8694(3) 0.6366(2) 0.0332(5) Uani 1 1 d . . . . . C37 C -0.0438(3) 0.4630(3) 0.62378(18) 0.0329(5) Uani 1 1 d . . . . . H37 H -0.009956 0.460031 0.575025 0.040 Uiso 1 1 calc R U . . . C26 C 0.1531(3) 0.3169(2) 0.6689(2) 0.0322(5) Uani 1 1 d . . . . . C6 C 0.5612(3) 1.0476(2) 0.69134(19) 0.0339(5) Uani 1 1 d . . . . . C10 C 0.4799(3) 1.1113(3) 0.7246(2) 0.0401(6) Uani 1 1 d . . . . . H10 H 0.397338 1.050003 0.716602 0.048 Uiso 1 1 calc R U . . . C23 C 0.5071(4) 0.5362(5) 0.7688(3) 0.0559(10) Uani 1 1 d . . . . . H23A H 0.460332 0.481779 0.711480 0.084 Uiso 1 1 calc R U . . . H23B H 0.565438 0.506975 0.788070 0.084 Uiso 1 1 calc R U . . . H23C H 0.550771 0.615221 0.767804 0.084 Uiso 1 1 calc R U . . . C35 C -0.2114(3) 0.4632(3) 0.6914(2) 0.0423(7) Uani 1 1 d . . . . . H35 H -0.291623 0.460566 0.689121 0.051 Uiso 1 1 calc R U . . . C17 C -0.0120(3) 0.7602(3) 0.6120(3) 0.0428(7) Uani 1 1 d . . . . . H17A H -0.064553 0.686851 0.617508 0.064 Uiso 1 1 calc R U . . . H17B H -0.029218 0.753614 0.552766 0.064 Uiso 1 1 calc R U . . . H17C H -0.027491 0.827214 0.648605 0.064 Uiso 1 1 calc R U . . . C33 C -0.0272(3) 0.4746(3) 0.7687(2) 0.0368(6) Uani 1 1 d . . . . . H33 H 0.017769 0.478871 0.819265 0.044 Uiso 1 1 calc R U . . . C7 C 0.5638(3) 0.7356(3) 0.6061(2) 0.0362(6) Uani 1 1 d . . . . . H7 H 0.497546 0.705839 0.634946 0.043 Uiso 1 1 calc R U . . . C34 C -0.1445(3) 0.4714(3) 0.7652(2) 0.0424(7) Uani 1 1 d . . . . . H34 H -0.178853 0.474925 0.813750 0.051 Uiso 1 1 calc R U . . . C21 C 0.3200(4) 0.8506(4) 0.9627(2) 0.0496(8) Uani 1 1 d . . . . . H21A H 0.292162 0.766583 0.955276 0.074 Uiso 1 1 calc R U . . . H21B H 0.289604 0.891947 1.009133 0.074 Uiso 1 1 calc R U . . . H21C H 0.408884 0.886180 0.976212 0.074 Uiso 1 1 calc R U . . . C36 C -0.1612(3) 0.4589(3) 0.6210(2) 0.0402(6) Uani 1 1 d . . . . . H36 H -0.207237 0.453096 0.570239 0.048 Uiso 1 1 calc R U . . . C19 C 0.1400(3) 0.8009(3) 0.8606(2) 0.0397(6) Uani 1 1 d . . . . . H19A H 0.106110 0.838993 0.907056 0.048 Uiso 1 1 calc R U . . . H19B H 0.116648 0.716942 0.854617 0.048 Uiso 1 1 calc R U . . . C27 C 0.1883(3) 0.2598(3) 0.5982(2) 0.0426(7) Uani 1 1 d . . . . . H27 H 0.224696 0.301880 0.564092 0.051 Uiso 1 1 calc R U . . . C18 C 0.0862(3) 0.8057(3) 0.7788(2) 0.0402(6) Uani 1 1 d . . . . . H18A H 0.003799 0.742370 0.754884 0.048 Uiso 1 1 calc R U . . . H18B H 0.079002 0.883105 0.790370 0.048 Uiso 1 1 calc R U . . . C5 C 0.6813(3) 1.1157(3) 0.6953(2) 0.0455(7) Uani 1 1 d . . . . . H5 H 0.708910 1.199720 0.716510 0.055 Uiso 1 1 calc R U . . . C13 C 0.3576(3) 0.8724(3) 0.5135(2) 0.0397(6) Uani 1 1 d . . . . . H13A H 0.353900 0.949269 0.520149 0.059 Uiso 1 1 calc R U . . . H13B H 0.304561 0.812430 0.459507 0.059 Uiso 1 1 calc R U . . . H13C H 0.441252 0.878534 0.513942 0.059 Uiso 1 1 calc R U . . . C31 C 0.1000(4) 0.2544(3) 0.7183(3) 0.0557(10) Uani 1 1 d . . . . . H31 H 0.074780 0.292802 0.766714 0.067 Uiso 1 1 calc R U . . . C24 C 0.4887(4) 0.6668(4) 0.9473(2) 0.0572(10) Uani 1 1 d . . . . . H24A H 0.519932 0.742880 0.939395 0.086 Uiso 1 1 calc R U . . . H24B H 0.556631 0.651440 0.970049 0.086 Uiso 1 1 calc R U . . . H24C H 0.434624 0.669886 0.987108 0.086 Uiso 1 1 calc R U . . . C9 C 0.6645(3) 0.6965(4) 0.6300(3) 0.0518(8) Uani 1 1 d . . . . . H9A H 0.730665 0.722600 0.601798 0.078 Uiso 1 1 calc R U . . . H9B H 0.631888 0.609863 0.611718 0.078 Uiso 1 1 calc R U . . . H9C H 0.695247 0.732103 0.691687 0.078 Uiso 1 1 calc R U . . . C20 C 0.3130(4) 0.9886(3) 0.8973(3) 0.0517(9) Uani 1 1 d . . . . . H20A H 0.401540 1.027314 0.915632 0.078 Uiso 1 1 calc R U . . . H20B H 0.276146 1.025715 0.941269 0.078 Uiso 1 1 calc R U . . . H20C H 0.287132 0.997286 0.844240 0.078 Uiso 1 1 calc R U . . . C30 C 0.0834(4) 0.1364(4) 0.6975(4) 0.0691(14) Uani 1 1 d . . . . . H30 H 0.047740 0.094376 0.731890 0.083 Uiso 1 1 calc R U . . . C3 C 0.7220(3) 0.9409(3) 0.6410(3) 0.0461(7) Uani 1 1 d . . . . . H3 H 0.777804 0.905371 0.624337 0.055 Uiso 1 1 calc R U . . . C8 C 0.5104(4) 0.6757(3) 0.5109(3) 0.0551(9) Uani 1 1 d . . . . . H8A H 0.435985 0.688076 0.497791 0.083 Uiso 1 1 calc R U . . . H8B H 0.491480 0.590433 0.493267 0.083 Uiso 1 1 calc R U . . . H8C H 0.569286 0.709908 0.480354 0.083 Uiso 1 1 calc R U . . . C11 C 0.4674(5) 1.1909(4) 0.6772(3) 0.0587(10) Uani 1 1 d . . . . . H11A H 0.547362 1.251792 0.684220 0.088 Uiso 1 1 calc R U . . . H11B H 0.413310 1.229073 0.700304 0.088 Uiso 1 1 calc R U . . . H11C H 0.433342 1.142856 0.616709 0.088 Uiso 1 1 calc R U . . . C29 C 0.1189(4) 0.0799(3) 0.6266(4) 0.0671(13) Uani 1 1 d . . . . . H29 H 0.107520 -0.000946 0.612381 0.081 Uiso 1 1 calc R U . . . C4 C 0.7604(3) 1.0634(3) 0.6692(3) 0.0516(9) Uani 1 1 d . . . . . H4 H 0.841305 1.110966 0.670467 0.062 Uiso 1 1 calc R U . . . C25 C 0.3589(5) 0.4068(4) 0.8673(3) 0.0652(12) Uani 1 1 d . . . . . H25A H 0.302034 0.407534 0.905165 0.098 Uiso 1 1 calc R U . . . H25B H 0.431687 0.403187 0.895143 0.098 Uiso 1 1 calc R U . . . H25C H 0.320311 0.337286 0.814460 0.098 Uiso 1 1 calc R U . . . C12 C 0.5277(5) 1.1852(4) 0.8199(3) 0.0617(11) Uani 1 1 d . . . . . H12A H 0.548821 1.137619 0.848885 0.092 Uiso 1 1 calc R U . . . H12B H 0.464866 1.209326 0.843287 0.092 Uiso 1 1 calc R U . . . H12C H 0.599908 1.255944 0.828341 0.092 Uiso 1 1 calc R U . . . C28 C 0.1708(5) 0.1405(3) 0.5766(3) 0.0638(12) Uani 1 1 d . . . . . H28 H 0.194640 0.101412 0.527739 0.077 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.02072(6) 0.01798(6) 0.02366(6) 0.00594(4) 0.00379(4) 0.00702(4) Se1 0.03562(14) 0.02095(12) 0.02542(12) 0.00707(9) 0.01061(10) 0.00495(10) P1 0.0269(3) 0.0185(2) 0.0275(3) 0.0100(2) 0.0080(2) 0.0077(2) Cl1 0.0286(3) 0.0471(4) 0.0379(3) 0.0090(3) -0.0045(2) 0.0045(3) Si1 0.0428(4) 0.0458(4) 0.0331(4) 0.0195(3) 0.0078(3) 0.0271(4) N2 0.0211(9) 0.0250(9) 0.0373(11) 0.0078(8) 0.0072(8) 0.0091(8) N1 0.0212(9) 0.0189(8) 0.0300(9) 0.0077(7) 0.0038(7) 0.0055(7) C22 0.0306(11) 0.0250(10) 0.0256(10) 0.0111(8) 0.0063(9) 0.0126(9) C1 0.0233(10) 0.0221(10) 0.0324(11) 0.0113(9) 0.0069(9) 0.0039(8) N3 0.0382(12) 0.0314(11) 0.0297(11) 0.0026(9) 0.0098(9) 0.0123(10) C15 0.0289(12) 0.0239(11) 0.0326(12) 0.0085(9) -0.0014(9) 0.0090(9) C32 0.0264(11) 0.0220(10) 0.0301(11) 0.0121(9) 0.0085(9) 0.0075(8) C16 0.0212(10) 0.0189(10) 0.0421(13) 0.0093(9) 0.0001(9) 0.0064(8) C14 0.0315(12) 0.0203(10) 0.0293(11) 0.0088(8) 0.0048(9) 0.0100(9) C2 0.0237(11) 0.0292(12) 0.0449(15) 0.0145(11) 0.0093(10) 0.0070(9) C37 0.0312(12) 0.0337(13) 0.0299(12) 0.0114(10) 0.0049(10) 0.0086(10) C26 0.0304(12) 0.0197(11) 0.0460(15) 0.0131(10) 0.0084(11) 0.0084(9) C6 0.0318(13) 0.0233(11) 0.0389(13) 0.0105(10) 0.0051(10) 0.0034(10) C10 0.0478(17) 0.0215(11) 0.0457(16) 0.0099(11) 0.0121(13) 0.0091(11) C23 0.051(2) 0.084(3) 0.052(2) 0.028(2) 0.0179(16) 0.044(2) C35 0.0274(13) 0.0399(15) 0.0586(19) 0.0211(14) 0.0104(13) 0.0092(11) C17 0.0239(12) 0.0400(15) 0.063(2) 0.0203(15) -0.0003(12) 0.0119(11) C33 0.0346(14) 0.0462(16) 0.0356(13) 0.0223(12) 0.0133(11) 0.0149(12) C7 0.0277(12) 0.0311(13) 0.0523(17) 0.0149(12) 0.0149(12) 0.0133(10) C34 0.0339(14) 0.0532(19) 0.0462(16) 0.0235(14) 0.0190(13) 0.0168(13) C21 0.061(2) 0.053(2) 0.0254(13) 0.0036(13) 0.0093(13) 0.0205(17) C36 0.0302(13) 0.0428(16) 0.0456(16) 0.0193(13) 0.0020(12) 0.0106(12) C19 0.0381(14) 0.0371(14) 0.0424(15) 0.0089(12) 0.0208(12) 0.0153(12) C27 0.0577(19) 0.0269(13) 0.0437(16) 0.0093(12) 0.0073(14) 0.0214(13) C18 0.0294(13) 0.0416(15) 0.0508(17) 0.0115(13) 0.0166(12) 0.0184(12) C5 0.0384(16) 0.0263(13) 0.0564(19) 0.0148(13) 0.0060(14) -0.0038(11) C13 0.0458(16) 0.0401(15) 0.0351(14) 0.0202(12) 0.0077(12) 0.0136(13) C31 0.063(2) 0.0359(16) 0.087(3) 0.0367(19) 0.040(2) 0.0225(16) C24 0.064(2) 0.068(3) 0.0377(16) 0.0153(17) -0.0085(16) 0.032(2) C9 0.0440(18) 0.052(2) 0.071(2) 0.0254(18) 0.0151(17) 0.0289(16) C20 0.058(2) 0.0295(14) 0.054(2) 0.0011(13) 0.0182(17) 0.0132(14) C30 0.062(2) 0.0406(19) 0.126(4) 0.053(3) 0.038(3) 0.0198(18) C3 0.0258(13) 0.0432(17) 0.066(2) 0.0218(16) 0.0138(13) 0.0073(12) C8 0.058(2) 0.0390(17) 0.059(2) 0.0073(16) 0.0026(18) 0.0202(16) C11 0.079(3) 0.046(2) 0.063(2) 0.0254(18) 0.019(2) 0.033(2) C29 0.060(2) 0.0246(15) 0.114(4) 0.024(2) 0.011(2) 0.0171(15) C4 0.0300(14) 0.0433(18) 0.070(2) 0.0245(17) 0.0083(15) -0.0018(13) C25 0.085(3) 0.067(3) 0.076(3) 0.048(2) 0.019(2) 0.048(3) C12 0.090(3) 0.0354(17) 0.049(2) 0.0057(15) 0.011(2) 0.023(2) C28 0.086(3) 0.0322(17) 0.072(3) 0.0069(17) 0.011(2) 0.0343(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -5.9987 12.4498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se1 Dy1 P1 40.191(12) . . ? Cl1 Dy1 Se1 126.46(2) . . ? Cl1 Dy1 P1 127.11(2) . . ? Cl1 Dy1 C22 101.27(6) . . ? N2 Dy1 Se1 91.42(6) . . ? N2 Dy1 P1 91.52(6) . . ? N2 Dy1 Cl1 138.81(6) . . ? N2 Dy1 N1 80.04(8) . . ? N2 Dy1 C22 108.06(8) . . ? N2 Dy1 N3 68.98(9) . . ? N1 Dy1 Se1 84.67(5) . . ? N1 Dy1 P1 124.25(5) . . ? N1 Dy1 Cl1 87.36(5) . . ? N1 Dy1 C22 152.22(7) . . ? N1 Dy1 N3 121.19(8) . . ? C22 Dy1 Se1 68.89(5) . . ? C22 Dy1 P1 32.09(6) . . ? N3 Dy1 Se1 141.96(6) . . ? N3 Dy1 P1 105.80(6) . . ? N3 Dy1 Cl1 85.20(6) . . ? N3 Dy1 C22 86.08(8) . . ? P1 Se1 Dy1 78.414(18) . . ? Se1 P1 Dy1 61.395(15) . . ? C22 P1 Dy1 54.27(8) . . ? C22 P1 Se1 108.49(9) . . ? C22 P1 C32 109.07(12) . . ? C22 P1 C26 117.53(13) . . ? C32 P1 Dy1 100.84(8) . . ? C32 P1 Se1 110.33(8) . . ? C32 P1 C26 102.95(12) . . ? C26 P1 Dy1 156.18(9) . . ? C26 P1 Se1 108.30(10) . . ? C22 Si1 C24 109.99(16) . . ? C22 Si1 C25 114.04(18) . . ? C23 Si1 C22 112.10(15) . . ? C23 Si1 C24 109.2(2) . . ? C23 Si1 C25 107.2(2) . . ? C25 Si1 C24 104.0(2) . . ? C16 N2 Dy1 123.36(17) . . ? C16 N2 C18 116.9(2) . . ? C18 N2 Dy1 119.23(19) . . ? C1 N1 Dy1 122.06(16) . . ? C14 N1 Dy1 122.02(16) . . ? C14 N1 C1 115.9(2) . . ? Dy1 C22 H22 109.7 . . ? P1 C22 Dy1 93.63(10) . . ? P1 C22 Si1 119.66(14) . . ? P1 C22 H22 109.7 . . ? Si1 C22 Dy1 113.25(12) . . ? Si1 C22 H22 109.7 . . ? C2 C1 N1 120.0(2) . . ? C6 C1 N1 119.4(2) . . ? C6 C1 C2 120.5(2) . . ? C21 N3 Dy1 116.0(2) . . ? C21 N3 C19 109.2(3) . . ? C21 N3 C20 108.4(3) . . ? C19 N3 Dy1 102.94(16) . . ? C19 N3 C20 111.1(3) . . ? C20 N3 Dy1 109.2(2) . . ? C16 C15 H15 115.3 . . ? C16 C15 C14 129.4(2) . . ? C14 C15 H15 115.3 . . ? C37 C32 P1 119.6(2) . . ? C37 C32 C33 119.0(3) . . ? C33 C32 P1 121.3(2) . . ? N2 C16 C15 124.8(2) . . ? N2 C16 C17 119.8(3) . . ? C15 C16 C17 115.4(3) . . ? N1 C14 C15 124.7(2) . . ? N1 C14 C13 121.5(2) . . ? C15 C14 C13 113.8(2) . . ? C1 C2 C7 121.6(2) . . ? C3 C2 C1 118.4(3) . . ? C3 C2 C7 120.0(3) . . ? C32 C37 H37 119.9 . . ? C36 C37 C32 120.2(3) . . ? C36 C37 H37 119.9 . . ? C27 C26 P1 121.3(2) . . ? C27 C26 C31 119.2(3) . . ? C31 C26 P1 119.4(3) . . ? C1 C6 C10 122.7(2) . . ? C5 C6 C1 118.9(3) . . ? C5 C6 C10 118.3(3) . . ? C6 C10 H10 108.0 . . ? C6 C10 C11 112.5(3) . . ? C6 C10 C12 110.5(3) . . ? C11 C10 H10 108.0 . . ? C11 C10 C12 109.6(3) . . ? C12 C10 H10 108.0 . . ? Si1 C23 H23A 109.5 . . ? Si1 C23 H23B 109.5 . . ? Si1 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? C36 C35 C34 119.8(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C32 C33 H33 120.0 . . ? C34 C33 C32 120.1(3) . . ? C34 C33 H33 120.0 . . ? C2 C7 H7 106.9 . . ? C2 C7 C9 113.6(3) . . ? C2 C7 C8 112.2(3) . . ? C9 C7 H7 106.9 . . ? C8 C7 H7 106.9 . . ? C8 C7 C9 110.0(3) . . ? C35 C34 C33 120.4(3) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? N3 C21 H21A 109.5 . . ? N3 C21 H21B 109.5 . . ? N3 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C37 C36 H36 119.8 . . ? C35 C36 C37 120.5(3) . . ? C35 C36 H36 119.8 . . ? N3 C19 H19A 109.2 . . ? N3 C19 H19B 109.2 . . ? N3 C19 C18 112.2(3) . . ? H19A C19 H19B 107.9 . . ? C18 C19 H19A 109.2 . . ? C18 C19 H19B 109.2 . . ? C26 C27 H27 119.8 . . ? C26 C27 C28 120.5(4) . . ? C28 C27 H27 119.8 . . ? N2 C18 C19 110.5(2) . . ? N2 C18 H18A 109.6 . . ? N2 C18 H18B 109.6 . . ? C19 C18 H18A 109.6 . . ? C19 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C6 C5 H5 119.5 . . ? C4 C5 C6 121.1(3) . . ? C4 C5 H5 119.5 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C26 C31 H31 119.8 . . ? C30 C31 C26 120.5(4) . . ? C30 C31 H31 119.8 . . ? Si1 C24 H24A 109.5 . . ? Si1 C24 H24B 109.5 . . ? Si1 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C20 H20A 109.5 . . ? N3 C20 H20B 109.5 . . ? N3 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C31 C30 H30 120.1 . . ? C29 C30 C31 119.9(4) . . ? C29 C30 H30 120.1 . . ? C2 C3 H3 119.5 . . ? C4 C3 C2 121.1(3) . . ? C4 C3 H3 119.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C30 C29 H29 119.9 . . ? C28 C29 C30 120.3(3) . . ? C28 C29 H29 119.9 . . ? C5 C4 C3 119.8(3) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? Si1 C25 H25A 109.5 . . ? Si1 C25 H25B 109.5 . . ? Si1 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C27 C28 H28 120.2 . . ? C29 C28 C27 119.7(4) . . ? C29 C28 H28 120.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 Se1 2.9366(3) . ? Dy1 P1 3.2767(6) . ? Dy1 Cl1 2.5667(7) . ? Dy1 N2 2.314(2) . ? Dy1 N1 2.390(2) . ? Dy1 C22 2.665(2) . ? Dy1 N3 2.518(2) . ? Se1 P1 2.1586(6) . ? P1 C22 1.744(3) . ? P1 C32 1.829(3) . ? P1 C26 1.838(3) . ? Si1 C22 1.870(3) . ? Si1 C23 1.856(4) . ? Si1 C24 1.874(4) . ? Si1 C25 1.873(4) . ? N2 C16 1.332(4) . ? N2 C18 1.475(4) . ? N1 C1 1.451(3) . ? N1 C14 1.340(3) . ? C22 H22 1.0000 . ? C1 C2 1.405(4) . ? C1 C6 1.400(4) . ? N3 C21 1.476(4) . ? N3 C19 1.478(4) . ? N3 C20 1.480(4) . ? C15 H15 0.9500 . ? C15 C16 1.404(4) . ? C15 C14 1.411(4) . ? C32 C37 1.394(4) . ? C32 C33 1.397(4) . ? C16 C17 1.519(4) . ? C14 C13 1.515(4) . ? C2 C7 1.518(4) . ? C2 C3 1.391(4) . ? C37 H37 0.9500 . ? C37 C36 1.390(4) . ? C26 C27 1.381(4) . ? C26 C31 1.390(4) . ? C6 C10 1.519(4) . ? C6 C5 1.392(4) . ? C10 H10 1.0000 . ? C10 C11 1.527(5) . ? C10 C12 1.533(5) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C35 H35 0.9500 . ? C35 C34 1.383(5) . ? C35 C36 1.380(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C33 H33 0.9500 . ? C33 C34 1.393(4) . ? C7 H7 1.0000 . ? C7 C9 1.532(4) . ? C7 C8 1.522(5) . ? C34 H34 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C36 H36 0.9500 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C18 1.511(5) . ? C27 H27 0.9500 . ? C27 C28 1.400(4) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C5 H5 0.9500 . ? C5 C4 1.371(6) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C31 H31 0.9500 . ? C31 C30 1.388(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C30 H30 0.9500 . ? C30 C29 1.383(8) . ? C3 H3 0.9500 . ? C3 C4 1.387(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C29 H29 0.9500 . ? C29 C28 1.378(7) . ? C4 H4 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C28 H28 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Dy1 P1 C22 Si1 -119.42(18) . . . . ? Dy1 P1 C32 C37 87.1(2) . . . . ? Dy1 P1 C32 C33 -94.5(2) . . . . ? Dy1 P1 C26 C27 -55.6(4) . . . . ? Dy1 P1 C26 C31 123.1(3) . . . . ? Dy1 N2 C16 C15 -23.0(3) . . . . ? Dy1 N2 C16 C17 159.1(2) . . . . ? Dy1 N2 C18 C19 1.5(3) . . . . ? Dy1 N1 C1 C2 74.7(3) . . . . ? Dy1 N1 C1 C6 -103.4(2) . . . . ? Dy1 N1 C14 C15 15.8(3) . . . . ? Dy1 N1 C14 C13 -166.2(2) . . . . ? Dy1 N3 C19 C18 -55.0(3) . . . . ? Se1 P1 C22 Dy1 30.42(9) . . . . ? Se1 P1 C22 Si1 -89.01(14) . . . . ? Se1 P1 C32 C37 23.8(2) . . . . ? Se1 P1 C32 C33 -157.8(2) . . . . ? Se1 P1 C26 C27 4.4(3) . . . . ? Se1 P1 C26 C31 -176.9(3) . . . . ? P1 C32 C37 C36 179.1(2) . . . . ? P1 C32 C33 C34 -179.6(3) . . . . ? P1 C26 C27 C28 178.7(3) . . . . ? P1 C26 C31 C30 -178.2(4) . . . . ? N1 C1 C2 C7 -1.0(4) . . . . ? N1 C1 C2 C3 178.0(3) . . . . ? N1 C1 C6 C10 3.7(4) . . . . ? N1 C1 C6 C5 -178.5(3) . . . . ? C22 P1 C32 C37 142.8(2) . . . . ? C22 P1 C32 C33 -38.8(3) . . . . ? C22 P1 C26 C27 -118.9(3) . . . . ? C22 P1 C26 C31 59.8(3) . . . . ? C1 N1 C14 C15 -166.9(2) . . . . ? C1 N1 C14 C13 11.0(3) . . . . ? C1 C2 C7 C9 -148.1(3) . . . . ? C1 C2 C7 C8 86.4(4) . . . . ? C1 C2 C3 C4 1.5(5) . . . . ? C1 C6 C10 C11 -121.9(3) . . . . ? C1 C6 C10 C12 115.3(3) . . . . ? C1 C6 C5 C4 -0.3(5) . . . . ? N3 C19 C18 N2 38.7(3) . . . . ? C32 P1 C22 Dy1 -89.80(11) . . . . ? C32 P1 C22 Si1 150.78(14) . . . . ? C32 P1 C26 C27 121.3(3) . . . . ? C32 P1 C26 C31 -60.0(3) . . . . ? C32 C37 C36 C35 0.0(5) . . . . ? C32 C33 C34 C35 1.1(5) . . . . ? C16 N2 C18 C19 173.2(2) . . . . ? C16 C15 C14 N1 18.4(4) . . . . ? C16 C15 C14 C13 -159.7(3) . . . . ? C14 N1 C1 C2 -102.5(3) . . . . ? C14 N1 C1 C6 79.4(3) . . . . ? C14 C15 C16 N2 -15.1(4) . . . . ? C14 C15 C16 C17 163.0(3) . . . . ? C2 C1 C6 C10 -174.3(3) . . . . ? C2 C1 C6 C5 3.4(4) . . . . ? C2 C3 C4 C5 1.6(6) . . . . ? C37 C32 C33 C34 -1.2(4) . . . . ? C26 P1 C22 Dy1 153.62(11) . . . . ? C26 P1 C22 Si1 34.2(2) . . . . ? C26 P1 C32 C37 -91.6(2) . . . . ? C26 P1 C32 C33 86.8(3) . . . . ? C26 C27 C28 C29 -0.5(7) . . . . ? C26 C31 C30 C29 -0.6(8) . . . . ? C6 C1 C2 C7 177.0(3) . . . . ? C6 C1 C2 C3 -4.0(4) . . . . ? C6 C5 C4 C3 -2.2(6) . . . . ? C10 C6 C5 C4 177.6(3) . . . . ? C23 Si1 C22 Dy1 -53.2(2) . . . . ? C23 Si1 C22 P1 55.7(2) . . . . ? C33 C32 C37 C36 0.6(4) . . . . ? C7 C2 C3 C4 -179.6(4) . . . . ? C34 C35 C36 C37 -0.1(5) . . . . ? C21 N3 C19 C18 -178.8(3) . . . . ? C36 C35 C34 C33 -0.4(5) . . . . ? C27 C26 C31 C30 0.6(6) . . . . ? C18 N2 C16 C15 165.7(3) . . . . ? C18 N2 C16 C17 -12.3(4) . . . . ? C5 C6 C10 C11 60.3(4) . . . . ? C5 C6 C10 C12 -62.5(4) . . . . ? C31 C26 C27 C28 0.0(6) . . . . ? C31 C30 C29 C28 0.1(8) . . . . ? C24 Si1 C22 Dy1 68.5(2) . . . . ? C24 Si1 C22 P1 177.4(2) . . . . ? C20 N3 C19 C18 61.8(3) . . . . ? C30 C29 C28 C27 0.5(7) . . . . ? C3 C2 C7 C9 33.0(5) . . . . ? C3 C2 C7 C8 -92.6(4) . . . . ? C25 Si1 C22 Dy1 -175.21(19) . . . . ? C25 Si1 C22 P1 -66.3(2) . . . . ? 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 _smtbx_masks_void_content 1 0.000 -0.553 0.000 507.5 113.6 '1 ?' 2 -0.090 0.120 0.545 9.7 1.2 ? 3 0.090 0.880 0.455 9.7 0.8 ?