#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:18:25 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270038 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708582.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_7708582 loop_ _publ_author_name 'Puzan, Agnieszka' 'Zychowicz, Mikolaj' 'Wang, Junhao' 'Zakrzewski, Jakub J.' 'Reczy\'nski, Mateusz' 'Ohkoshi, Shin-ichi' 'Chorazy, Szymon' _publ_section_title ; Tunable magnetic anisotropy in luminescent cyanido-bridged {Dy2Pt3} molecules incorporating heteroligand PtIV linkers ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03071J _journal_year 2021 _chemical_formula_sum 'C40 H82 Br6 Dy2 N14 O10 P8 Pt3' _chemical_formula_weight 2556.68 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-05-19 deposited with the CCDC. 2021-10-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.908(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.0701(5) _cell_length_b 22.5477(11) _cell_length_c 18.1808(9) _cell_measurement_reflns_used 46593 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.242 _cell_measurement_theta_min 2.263 _cell_volume 4023.8(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0568 _diffrn_reflns_av_unetI/netI 0.0461 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 46593 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.103 _diffrn_reflns_theta_min 2.263 _exptl_absorpt_coefficient_mu 10.219 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6439 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.110 _exptl_crystal_description block _exptl_crystal_F_000 2392 _exptl_crystal_size_max 0.060 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.884 _refine_diff_density_min -0.913 _refine_diff_density_rms 0.175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 377 _refine_ls_number_reflns 8850 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0322 _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^)+(0.0105P)^2^+9.3741P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.0511 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7201 _reflns_number_total 8850 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03071j2.cif _cod_data_source_block SC_AP211_100K _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7708582 _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 0.579 _shelx_estimated_absorpt_t_max 0.685 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL SC_AP211_0m_a.res in P2(1)/n CELL 0.71073 10.0701 22.5477 18.1808 90.000 102.908 90.000 ZERR 2.00 0.0005 0.0011 0.0009 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H BR DY N O P PT UNIT 80 164 12 4 28 20 16 6 MERG 2 OMIT -1 1 1 OMIT 0 0 2 OMIT 1 0 1 OMIT 1 1 1 OMIT 1 2 0 DFIX 0.84 0.02 O35 H35A O35 H35B DANG 1.34 0.04 H35A H35B EQIV $1 x+1, y, z EQIV $2 -x+3/2, y+1/2, -z+3/2 HTAB O35 N22_$1 HTAB O35 N12_$2 FMAP 2 PLAN 10 SIZE 0.040 0.050 0.060 ACTA BOND $H LIST 6 L.S. 20 TEMP -173.00 WGHT 0.010500 9.374100 FVAR 0.14259 C01 1 0.208362 0.433876 0.960506 11.00000 0.07719 0.05631 = 0.05351 0.01663 0.01874 -0.01118 C02 1 0.073007 0.434089 0.971786 11.00000 0.05262 0.19356 = 0.15157 0.10381 0.01640 -0.00148 AFIX 137 H02A 2 0.074504 0.445050 1.024125 11.00000 -1.50000 H02B 2 0.033175 0.394476 0.961425 11.00000 -1.50000 H02C 2 0.018124 0.462888 0.937575 11.00000 -1.50000 AFIX 0 C11 1 0.600047 0.263354 0.686150 11.00000 0.01129 0.01190 = 0.01425 -0.00038 0.00191 -0.00172 C12 1 0.703987 0.092544 0.682135 11.00000 0.01672 0.02349 = 0.01962 0.00453 0.00635 0.00470 C13 1 0.472442 0.160969 0.614589 11.00000 0.02472 0.00911 = 0.01661 0.00149 0.00447 0.00270 C14 1 0.834645 0.195785 0.755981 11.00000 0.01899 0.01254 = 0.02459 0.00407 0.01379 0.00310 C21 1 0.179968 0.483382 0.570727 11.00000 0.01611 0.01652 = 0.01817 0.00262 0.01266 0.00105 C22 1 -0.096603 0.479292 0.581723 11.00000 0.01517 0.02790 = 0.00303 0.00208 -0.00153 0.00096 C311 1 0.363081 0.318334 0.491333 11.00000 0.02518 0.02617 = 0.02409 -0.00013 0.00134 -0.01247 AFIX 33 H31A 2 0.354353 0.301148 0.440968 11.00000 -1.50000 H31B 2 0.396064 0.287983 0.529642 11.00000 -1.50000 H31C 2 0.274036 0.332824 0.496792 11.00000 -1.50000 AFIX 0 C312 1 0.636665 0.350213 0.488342 11.00000 0.02645 0.02660 = 0.02642 0.00020 0.01396 0.00435 AFIX 33 H31D 2 0.621242 0.332121 0.438135 11.00000 -1.50000 H31E 2 0.702856 0.382528 0.491805 11.00000 -1.50000 H31F 2 0.672038 0.320232 0.526752 11.00000 -1.50000 AFIX 0 C313 1 0.418067 0.430347 0.429103 11.00000 0.04319 0.02293 = 0.01199 0.00480 0.00236 0.00884 AFIX 33 H31G 2 0.407651 0.410429 0.380236 11.00000 -1.50000 H31H 2 0.329510 0.445593 0.434337 11.00000 -1.50000 H31I 2 0.482422 0.463333 0.432076 11.00000 -1.50000 AFIX 0 C321 1 0.242984 0.281484 0.800474 11.00000 0.03225 0.05809 = 0.03765 0.01678 0.00050 -0.01853 AFIX 33 H32A 2 0.178678 0.252721 0.813198 11.00000 -1.50000 H32B 2 0.329045 0.261515 0.799574 11.00000 -1.50000 H32C 2 0.259608 0.313105 0.838407 11.00000 -1.50000 AFIX 0 C322 1 0.138671 0.253215 0.644390 11.00000 0.04733 0.04186 = 0.05507 -0.01610 0.02778 -0.01926 AFIX 33 H32D 2 0.077179 0.224766 0.660416 11.00000 -1.50000 H32E 2 0.095588 0.268937 0.594515 11.00000 -1.50000 H32F 2 0.224015 0.233298 0.641820 11.00000 -1.50000 AFIX 0 C323 1 0.014805 0.344340 0.713977 11.00000 0.03315 0.02045 = 0.08777 0.00834 0.03229 0.00200 AFIX 33 H32G 2 -0.043877 0.314096 0.728962 11.00000 -1.50000 H32H 2 0.028984 0.376737 0.750842 11.00000 -1.50000 H32I 2 -0.028730 0.359881 0.664075 11.00000 -1.50000 AFIX 0 C331 1 0.414473 0.571607 0.872090 11.00000 0.03454 0.02853 = 0.01271 -0.00789 0.00654 0.00791 AFIX 33 H33A 2 0.356698 0.603574 0.883938 11.00000 -1.50000 H33B 2 0.421946 0.540171 0.910019 11.00000 -1.50000 H33C 2 0.505320 0.587287 0.872298 11.00000 -1.50000 AFIX 0 C332 1 0.173666 0.516973 0.781915 11.00000 0.02713 0.03074 = 0.03312 0.00079 0.01072 -0.00268 AFIX 33 H33D 2 0.119802 0.549925 0.794993 11.00000 -1.50000 H33E 2 0.130359 0.501912 0.731725 11.00000 -1.50000 H33F 2 0.178703 0.485159 0.819163 11.00000 -1.50000 AFIX 0 C333 1 0.321405 0.602302 0.716227 11.00000 0.02940 0.01746 = 0.02987 -0.00024 0.00492 -0.00301 AFIX 33 H33G 2 0.264494 0.633121 0.731559 11.00000 -1.50000 H33H 2 0.411050 0.618858 0.715421 11.00000 -1.50000 H33I 2 0.277835 0.587906 0.665742 11.00000 -1.50000 AFIX 0 C341 1 0.558547 0.314744 0.950127 11.00000 0.04062 0.02772 = 0.01116 0.00824 -0.00724 -0.01602 AFIX 33 H34A 2 0.630755 0.309712 0.995761 11.00000 -1.50000 H34B 2 0.477094 0.331017 0.963804 11.00000 -1.50000 H34C 2 0.536717 0.276218 0.925430 11.00000 -1.50000 AFIX 0 C342 1 0.660305 0.432563 0.936317 11.00000 0.03156 0.02342 = 0.01628 0.00184 0.00060 0.00166 AFIX 33 H34D 2 0.730502 0.425054 0.982185 11.00000 -1.50000 H34E 2 0.695543 0.460370 0.903876 11.00000 -1.50000 H34F 2 0.579628 0.449646 0.949988 11.00000 -1.50000 AFIX 0 C343 1 0.766890 0.333090 0.869631 11.00000 0.03341 0.04069 = 0.01907 -0.00116 -0.00013 0.02115 AFIX 33 H34G 2 0.833502 0.328082 0.917541 11.00000 -1.50000 H34H 2 0.746365 0.294387 0.845207 11.00000 -1.50000 H34I 2 0.804551 0.359446 0.836559 11.00000 -1.50000 AFIX 0 BR11 3 0.759663 0.197568 0.575368 11.00000 0.03371 0.02369 = 0.02275 0.00433 0.01603 0.00351 BR12 3 0.557391 0.158762 0.795461 11.00000 0.02054 0.02456 = 0.01731 0.00119 0.00764 -0.00380 BR21 3 -0.010667 0.393930 0.462644 11.00000 0.01869 0.02346 = 0.02053 -0.00123 0.00466 0.00339 DY3 4 0.457708 0.410689 0.696578 11.00000 0.00979 0.00971 = 0.00847 0.00012 0.00135 -0.00006 N01 5 0.314440 0.434815 0.951918 11.00000 0.06528 0.07497 = 0.10088 0.03132 0.03842 0.01235 N11 5 0.564654 0.311683 0.687599 11.00000 0.02387 0.01509 = 0.01474 0.00407 0.00096 0.00413 N12 5 0.730154 0.043019 0.679699 11.00000 0.03671 0.02260 = 0.02678 0.00333 0.01240 0.00749 N13 5 0.370549 0.151634 0.575953 11.00000 0.02762 0.02688 = 0.02664 -0.00387 0.00304 0.00167 N14 5 0.934432 0.205937 0.797590 11.00000 0.01927 0.02560 = 0.03299 0.00594 0.00435 -0.00081 N21 5 0.278820 0.470991 0.611113 11.00000 0.01742 0.02074 = 0.01285 0.00063 -0.00029 0.00646 N22 5 -0.151474 0.465599 0.627777 11.00000 0.01784 0.02611 = 0.01769 0.00743 0.01004 0.00309 O31 6 0.499268 0.407060 0.580025 11.00000 0.02172 0.01621 = 0.01345 0.00059 0.00556 0.00210 O32 6 0.267859 0.357082 0.687677 11.00000 0.01902 0.02310 = 0.02291 0.00264 0.00205 -0.00816 O33 6 0.427572 0.493060 0.761843 11.00000 0.02366 0.01914 = 0.01481 -0.00436 0.00070 0.00829 O34 6 0.507321 0.373648 0.815814 11.00000 0.02031 0.01872 = 0.01412 0.00409 0.00310 0.00004 O35 6 0.680204 0.446930 0.726176 11.00000 0.01774 0.02054 = 0.01396 -0.00829 0.00819 -0.00721 AFIX 3 H35A 2 0.729354 0.447109 0.694883 11.00000 -1.20000 H35B 2 0.706754 0.474213 0.756649 11.00000 -1.20000 AFIX 0 P31 7 0.481298 0.378635 0.503371 11.00000 0.01616 0.01423 = 0.01051 0.00052 0.00367 0.00281 P32 7 0.173564 0.312437 0.710468 11.00000 0.01409 0.01643 = 0.02271 0.00021 0.00484 -0.00228 P33 7 0.341128 0.542282 0.781672 11.00000 0.01782 0.01268 = 0.01598 -0.00046 0.00472 0.00247 P34 7 0.615236 0.364514 0.886986 11.00000 0.02245 0.01411 = 0.01065 0.00337 0.00181 0.00143 PT1 8 0.654982 0.178342 0.684543 11.00000 0.01250 0.00979 = 0.01316 0.00206 0.00250 0.00222 PT2 8 0.000000 0.500000 0.500000 10.50000 0.00872 0.02074 = 0.00924 0.00305 0.00193 0.00363 HKLF 4 REM SC_AP211_0m_a.res in P2(1)/n REM R1 = 0.0322 for 7201 Fo > 4sig(Fo) and 0.0484 for all 8850 data REM 377 parameters refined using 3 restraints END WGHT 0.0104 9.4206 REM Highest difference peak 0.884, deepest hole -0.913, 1-sigma level 0.175 Q1 1 0.6696 0.1763 0.6413 11.00000 0.05 0.88 Q2 1 0.4696 0.4520 0.6998 11.00000 0.05 0.82 Q3 1 0.2580 0.3968 0.8717 11.00000 0.05 0.78 Q4 1 0.6763 0.1888 0.5411 11.00000 0.05 0.77 Q5 1 0.3675 0.4262 0.6989 11.00000 0.05 0.73 Q6 1 -0.0889 0.5101 0.5024 11.00000 0.05 0.72 Q7 1 0.0176 0.4654 0.7875 11.00000 0.05 0.71 Q8 1 0.6596 0.2226 0.6832 11.00000 0.05 0.70 Q9 1 -0.0178 0.3505 0.4605 11.00000 0.05 0.70 Q10 1 0.4754 0.3717 0.6976 11.00000 0.05 0.70 ; _shelx_res_checksum 68151 _shelx_hkl_file ; 2 0 0 1797.42 53.69 2 0 0 1832.62 46.70 2 0 0 1796.72 46.70 -2 0 0 1703.03 50.39 -2 0 0 1802.52 53.49 2 0 0 1765.22 50.49 3 0 0 12.90 7.50 3 0 0 -10.40 10.80 -3 0 0 -3.60 12.40 -3 0 0 0.60 11.50 3 0 0 1.10 7.00 3 0 0 2.70 12.60 -4 0 0 992.00 38.80 4 0 0 979.70 33.00 4 0 0 1027.00 31.40 4 0 0 1103.79 44.80 4 0 0 1026.90 38.90 5 0 0 2.00 7.50 5 0 0 -5.70 15.00 -5 0 0 -6.80 13.30 5 0 0 4.10 13.00 5 0 0 3.80 8.00 -6 0 0 2305.37 79.89 6 0 0 2251.37 62.39 6 0 0 2371.36 82.79 6 0 0 2179.38 73.59 6 0 0 2240.18 70.49 -7 0 0 -0.50 15.70 7 0 0 -6.20 8.10 7 0 0 5.50 18.00 7 0 0 2.80 8.50 8 0 0 107.49 11.70 8 0 0 128.89 28.60 -8 0 0 142.19 24.00 9 0 0 8.20 8.60 9 0 0 -26.40 9.10 -9 0 0 -3.90 19.20 9 0 0 -28.80 22.40 -10 0 0 751.52 49.99 10 0 0 858.61 64.39 11 0 0 41.90 31.60 -11 0 0 4.20 25.70 -12 0 0 256.87 39.70 -1 -1 0 0.50 2.70 -1 1 0 3.90 4.30 2 -1 0 2342.37 67.49 2 -1 0 2289.67 63.99 -2 -1 0 2272.37 64.49 2 -1 0 2362.76 61.19 -2 -1 0 2350.56 67.09 -2 -1 0 2396.86 60.59 2 1 0 2421.86 67.39 2 1 0 2398.96 60.39 -2 1 0 2409.26 61.49 2 1 0 2327.67 67.09 -2 1 0 2358.36 64.29 -3 -1 0 3.90 11.60 3 -1 0 10.20 11.30 -3 -1 0 0.90 11.30 3 -1 0 -10.50 7.10 3 -1 0 -0.40 12.80 3 1 0 0.70 11.30 -3 1 0 15.50 8.10 -3 1 0 -6.70 11.20 3 1 0 3.90 12.70 3 1 0 18.10 6.90 4 -1 0 708.53 32.40 -4 -1 0 712.63 32.40 4 -1 0 745.13 27.00 -4 -1 0 721.63 36.00 4 -1 0 737.33 37.60 4 1 0 720.83 24.10 4 1 0 762.82 37.50 4 1 0 757.22 32.70 -4 1 0 709.43 32.70 4 1 0 773.62 24.90 5 -1 0 322.67 24.70 5 -1 0 346.57 30.70 -5 -1 0 349.67 25.90 5 -1 0 340.77 17.30 -5 -1 0 315.07 28.90 5 1 0 316.07 16.70 -5 1 0 342.67 25.00 5 1 0 333.47 25.20 5 1 0 339.57 30.90 5 1 0 311.87 15.90 6 -1 0 708.13 26.20 6 -1 0 665.23 25.40 6 -1 0 668.93 35.40 6 -1 0 733.23 43.70 -6 -1 0 713.03 36.40 6 1 0 656.73 42.10 6 1 0 715.53 25.10 6 1 0 668.53 35.90 7 -1 0 894.61 31.40 7 -1 0 865.81 31.00 -7 -1 0 923.71 44.20 7 -1 0 914.81 52.49 7 1 0 882.21 51.59 7 1 0 911.21 30.40 7 1 0 912.91 29.90 -7 1 0 896.11 44.20 8 -1 0 187.68 31.10 -8 -1 0 187.38 25.90 8 -1 0 172.88 16.90 8 -1 0 213.88 17.00 8 1 0 180.48 29.90 8 1 0 199.18 15.00 8 1 0 194.38 15.70 -8 1 0 240.68 28.70 9 -1 0 232.48 38.00 9 -1 0 210.28 17.50 -9 -1 0 198.88 29.10 9 -1 0 230.18 17.00 9 1 0 253.47 18.20 9 1 0 201.38 34.00 -9 1 0 271.67 31.30 9 1 0 189.58 16.30 10 -1 0 483.65 21.20 -10 -1 0 549.85 44.50 10 -1 0 462.65 57.29 10 -1 0 504.25 22.20 10 1 0 469.35 55.89 -10 1 0 465.15 44.20 -11 -1 0 525.85 49.40 11 -1 0 481.75 59.59 -11 1 0 511.45 48.00 11 1 0 479.45 59.89 -12 -1 0 208.88 37.80 12 -1 0 95.39 48.40 -12 1 0 206.18 36.00 -1 -2 0 1819.32 47.50 -1 2 0 1849.31 48.20 -2 -2 0 2087.39 58.49 2 -2 0 2054.99 57.59 -2 -2 0 2054.39 54.09 -2 -2 0 2070.09 60.39 2 -2 0 2108.69 55.29 2 2 0 2035.00 53.89 2 2 0 2148.29 60.99 -2 2 0 2014.80 57.39 -2 2 0 2014.00 55.29 2 2 0 2110.29 62.09 3 -2 0 179.88 18.20 -3 -2 0 148.19 17.50 -3 -2 0 166.98 16.70 -3 -2 0 192.78 13.40 3 -2 0 166.78 22.60 3 2 0 167.18 19.00 3 2 0 198.18 12.20 -3 2 0 194.98 15.00 -3 2 0 199.88 20.00 3 2 0 162.08 18.20 4 -2 0 910.01 31.00 4 -2 0 993.90 37.40 -4 -2 0 937.91 38.60 4 -2 0 1036.30 44.00 -4 -2 0 975.00 41.60 -4 2 0 984.60 37.60 4 2 0 992.50 29.70 -4 2 0 997.10 32.20 4 2 0 941.01 38.10 4 2 0 976.10 43.80 -5 -2 0 537.05 31.20 5 -2 0 589.94 37.20 5 -2 0 574.64 23.40 5 -2 0 578.74 30.40 -5 -2 0 530.05 34.40 5 2 0 611.34 31.90 -5 2 0 593.84 24.10 5 2 0 650.33 37.70 -5 2 0 582.54 30.50 5 2 0 587.34 22.30 5 2 0 597.84 21.70 6 -2 0 243.68 31.40 6 -2 0 220.68 16.40 -6 -2 0 279.07 26.10 6 -2 0 233.28 17.30 6 -2 0 214.78 23.90 -6 2 0 231.68 27.40 6 2 0 236.28 30.70 6 2 0 245.78 25.50 6 2 0 241.68 15.80 7 -2 0 941.91 33.40 -7 -2 0 915.91 45.40 7 -2 0 1004.40 34.20 7 -2 0 976.30 53.89 7 2 0 959.50 31.70 7 2 0 999.90 54.19 -7 2 0 1009.10 45.90 7 2 0 956.80 33.10 8 -2 0 30.40 22.70 -8 -2 0 -7.10 18.50 8 -2 0 8.80 10.60 8 -2 0 10.60 10.10 8 2 0 17.60 22.20 -8 2 0 1.80 17.40 8 2 0 23.00 9.20 8 2 0 43.90 9.30 -9 -2 0 449.95 40.40 9 -2 0 413.76 22.50 9 -2 0 446.46 68.59 9 -2 0 384.46 22.00 9 2 0 395.06 49.20 -9 2 0 333.37 37.40 10 -2 0 580.34 25.40 10 -2 0 492.65 55.59 -10 -2 0 597.44 48.10 10 -2 0 572.74 24.40 -10 2 0 580.74 44.10 10 2 0 622.44 57.69 11 -2 0 317.87 47.80 -11 -2 0 521.55 49.40 -11 2 0 423.56 45.60 11 2 0 339.07 48.50 -12 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-44.50 27.60 0 -6 -22 321.77 37.30 0 -6 -22 291.97 41.10 0 6 -22 329.07 46.90 0 6 -22 353.46 44.40 5 -7 -22 -35.50 31.50 5 7 -22 -19.40 28.00 5 7 -22 -24.80 31.70 4 -7 -22 112.79 41.50 4 7 -22 56.49 31.30 3 -7 -22 38.30 34.20 3 -7 -22 86.09 25.40 3 7 -22 191.08 39.70 2 -7 -22 440.76 36.40 2 -7 -22 434.36 49.00 2 7 -22 419.16 48.70 1 -7 -22 -6.60 19.60 1 -7 -22 0.20 29.70 1 7 -22 0.80 31.60 0 -7 -22 224.98 32.50 0 -7 -22 301.07 41.20 -4 -8 22 790.32 61.79 4 -8 -22 834.02 66.29 4 8 -22 814.82 62.99 3 -8 -22 32.30 51.29 -3 -8 22 5.00 29.20 3 8 -22 15.80 31.20 2 -8 -22 214.08 41.10 2 -8 -22 202.08 27.10 2 8 -22 282.97 44.10 1 -8 -22 23.30 20.20 1 -8 -22 -2.50 28.10 -1 -8 22 22.90 27.30 1 8 -22 16.20 33.70 4 -9 -22 16.10 35.30 -4 -9 22 46.10 32.40 4 9 -22 78.69 33.20 -3 -9 22 432.06 49.50 3 9 -22 403.66 49.99 2 -9 -22 -3.20 31.70 -2 -9 22 33.00 33.00 2 9 -22 12.60 36.20 4 0 -23 22.80 34.00 4 0 -23 25.50 25.10 3 0 -23 172.78 33.00 2 0 -23 -16.10 31.60 2 0 -23 -15.20 24.70 1 0 -23 298.57 41.30 1 0 -23 189.28 42.00 4 -1 -23 196.08 37.00 4 -1 -23 258.77 46.50 4 1 -23 276.17 46.40 4 1 -23 135.99 32.10 3 -1 -23 672.43 50.79 3 1 -23 653.13 52.79 2 -1 -23 -7.40 31.20 2 -1 -23 42.00 27.50 2 1 -23 -13.50 24.80 2 1 -23 5.10 31.30 1 -1 -23 -6.90 29.80 1 -1 -23 -4.40 26.40 1 1 -23 38.90 33.90 1 1 -23 17.70 28.20 4 -2 -23 141.29 41.70 4 -2 -23 94.49 27.10 4 2 -23 135.59 32.90 4 2 -23 96.79 38.40 3 2 -23 265.17 73.19 3 2 -23 280.57 38.40 2 -2 -23 -14.60 33.30 2 -2 -23 7.70 24.30 2 2 -23 39.10 32.20 2 2 -23 43.90 28.90 1 -2 -23 329.17 45.50 1 -2 -23 385.06 41.90 1 2 -23 372.36 47.50 1 2 -23 453.05 48.30 4 -3 -23 61.79 39.40 4 -3 -23 122.09 25.60 4 3 -23 54.19 30.40 4 3 -23 77.09 37.10 3 -3 -23 80.09 25.70 3 3 -23 173.18 35.60 3 3 -23 138.49 49.80 2 -3 -23 625.54 60.69 2 -3 -23 530.85 46.20 2 3 -23 589.74 64.29 2 3 -23 625.84 54.09 3 -4 -23 19.60 42.00 3 -4 -23 4.50 22.00 3 4 -23 23.10 29.70 3 4 -23 50.79 36.00 2 -4 -23 84.89 31.90 2 -4 -23 89.69 35.00 2 4 -23 96.19 32.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 79526 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C01 C 0.2084(10) 0.4339(4) 0.9605(5) 0.062(2) Uani 1 1 d . . . . . C02 C 0.0730(9) 0.4341(6) 0.9718(7) 0.134(6) Uani 1 1 d . . . . . H02A H 0.0745 0.4451 1.0241 0.200 Uiso 1 1 calc R U . . . H02B H 0.0332 0.3945 0.9614 0.200 Uiso 1 1 calc R U . . . H02C H 0.0181 0.4629 0.9376 0.200 Uiso 1 1 calc R U . . . C11 C 0.6000(5) 0.2634(2) 0.6861(3) 0.0126(10) Uani 1 1 d . . . . . C12 C 0.7040(5) 0.0925(3) 0.6821(3) 0.0196(12) Uani 1 1 d . . . . . C13 C 0.4724(5) 0.1610(2) 0.6146(3) 0.0168(11) Uani 1 1 d . . . . . C14 C 0.8346(5) 0.1958(2) 0.7560(3) 0.0173(12) Uani 1 1 d . . . . . C21 C 0.1800(5) 0.4834(2) 0.5707(3) 0.0156(11) Uani 1 1 d . . . . . C22 C -0.0966(5) 0.4793(2) 0.5817(3) 0.0159(11) Uani 1 1 d . . . . . C311 C 0.3631(5) 0.3183(3) 0.4913(3) 0.0258(13) Uani 1 1 d . . . . . H31A H 0.3544 0.3011 0.4410 0.039 Uiso 1 1 calc R U . . . H31B H 0.3961 0.2880 0.5296 0.039 Uiso 1 1 calc R U . . . H31C H 0.2740 0.3328 0.4968 0.039 Uiso 1 1 calc R U . . . C312 C 0.6367(5) 0.3502(3) 0.4883(3) 0.0252(13) Uani 1 1 d . . . . . H31D H 0.6212 0.3321 0.4381 0.038 Uiso 1 1 calc R U . . . H31E H 0.7029 0.3825 0.4918 0.038 Uiso 1 1 calc R U . . . H31F H 0.6720 0.3202 0.5268 0.038 Uiso 1 1 calc R U . . . C313 C 0.4181(6) 0.4303(3) 0.4291(3) 0.0266(14) Uani 1 1 d . . . . . H31G H 0.4077 0.4104 0.3802 0.040 Uiso 1 1 calc R U . . . H31H H 0.3295 0.4456 0.4343 0.040 Uiso 1 1 calc R U . . . H31I H 0.4824 0.4633 0.4321 0.040 Uiso 1 1 calc R U . . . C321 C 0.2430(6) 0.2815(3) 0.8005(4) 0.0438(19) Uani 1 1 d . . . . . H32A H 0.1787 0.2527 0.8132 0.066 Uiso 1 1 calc R U . . . H32B H 0.3290 0.2615 0.7996 0.066 Uiso 1 1 calc R U . . . H32C H 0.2596 0.3131 0.8384 0.066 Uiso 1 1 calc R U . . . C322 C 0.1387(7) 0.2532(3) 0.6444(4) 0.0455(19) Uani 1 1 d . . . . . H32D H 0.0772 0.2248 0.6604 0.068 Uiso 1 1 calc R U . . . H32E H 0.0956 0.2689 0.5945 0.068 Uiso 1 1 calc R U . . . H32F H 0.2240 0.2333 0.6418 0.068 Uiso 1 1 calc R U . . . C323 C 0.0148(6) 0.3443(3) 0.7140(4) 0.0442(19) Uani 1 1 d . . . . . H32G H -0.0439 0.3141 0.7290 0.066 Uiso 1 1 calc R U . . . H32H H 0.0290 0.3767 0.7508 0.066 Uiso 1 1 calc R U . . . H32I H -0.0287 0.3599 0.6641 0.066 Uiso 1 1 calc R U . . . C331 C 0.4145(6) 0.5716(3) 0.8721(3) 0.0251(13) Uani 1 1 d . . . . . H33A H 0.3567 0.6036 0.8839 0.038 Uiso 1 1 calc R U . . . H33B H 0.4219 0.5402 0.9100 0.038 Uiso 1 1 calc R U . . . H33C H 0.5053 0.5873 0.8723 0.038 Uiso 1 1 calc R U . . . C332 C 0.1737(6) 0.5170(3) 0.7819(3) 0.0297(14) Uani 1 1 d . . . . . H33D H 0.1198 0.5499 0.7950 0.045 Uiso 1 1 calc R U . . . H33E H 0.1304 0.5019 0.7317 0.045 Uiso 1 1 calc R U . . . H33F H 0.1787 0.4852 0.8192 0.045 Uiso 1 1 calc R U . . . C333 C 0.3214(6) 0.6023(2) 0.7162(3) 0.0258(13) Uani 1 1 d . . . . . H33G H 0.2645 0.6331 0.7316 0.039 Uiso 1 1 calc R U . . . H33H H 0.4111 0.6189 0.7154 0.039 Uiso 1 1 calc R U . . . H33I H 0.2778 0.5879 0.6657 0.039 Uiso 1 1 calc R U . . . C341 C 0.5585(6) 0.3147(3) 0.9501(3) 0.0285(15) Uani 1 1 d . . . . . H34A H 0.6308 0.3097 0.9958 0.043 Uiso 1 1 calc R U . . . H34B H 0.4771 0.3310 0.9638 0.043 Uiso 1 1 calc R U . . . H34C H 0.5367 0.2762 0.9254 0.043 Uiso 1 1 calc R U . . . C342 C 0.6603(6) 0.4326(2) 0.9363(3) 0.0245(13) Uani 1 1 d . . . . . H34D H 0.7305 0.4251 0.9822 0.037 Uiso 1 1 calc R U . . . H34E H 0.6955 0.4604 0.9039 0.037 Uiso 1 1 calc R U . . . H34F H 0.5796 0.4496 0.9500 0.037 Uiso 1 1 calc R U . . . C343 C 0.7669(6) 0.3331(3) 0.8696(3) 0.0320(15) Uani 1 1 d . . . . . H34G H 0.8335 0.3281 0.9175 0.048 Uiso 1 1 calc R U . . . H34H H 0.7464 0.2944 0.8452 0.048 Uiso 1 1 calc R U . . . H34I H 0.8046 0.3594 0.8366 0.048 Uiso 1 1 calc R U . . . Br11 Br 0.75966(6) 0.19757(3) 0.57537(3) 0.02520(13) Uani 1 1 d . . . . . Br12 Br 0.55739(5) 0.15876(2) 0.79546(3) 0.02027(12) Uani 1 1 d . . . . . Br21 Br -0.01067(5) 0.39393(2) 0.46264(3) 0.02085(12) Uani 1 1 d . . . . . Dy3 Dy 0.45771(2) 0.41069(2) 0.69658(2) 0.00943(5) Uani 1 1 d . . . . . N01 N 0.3144(8) 0.4348(3) 0.9519(5) 0.077(2) Uani 1 1 d . . . . . N11 N 0.5647(4) 0.31168(19) 0.6876(2) 0.0184(10) Uani 1 1 d . . . . . N12 N 0.7302(5) 0.0430(2) 0.6797(3) 0.0279(12) Uani 1 1 d . . . . . N13 N 0.3705(5) 0.1516(2) 0.5760(3) 0.0275(12) Uani 1 1 d . . . . . N14 N 0.9344(5) 0.2059(2) 0.7976(3) 0.0262(11) Uani 1 1 d . . . . . N21 N 0.2788(4) 0.47099(19) 0.6111(2) 0.0176(10) Uani 1 1 d . . . . . N22 N -0.1515(4) 0.4656(2) 0.6278(2) 0.0196(10) Uani 1 1 d . . . . . O31 O 0.4993(3) 0.40706(15) 0.58002(19) 0.0169(8) Uani 1 1 d . . . . . O32 O 0.2679(3) 0.35708(16) 0.6877(2) 0.0221(9) Uani 1 1 d . . . . . O33 O 0.4276(3) 0.49306(16) 0.76184(19) 0.0198(8) Uani 1 1 d . . . . . O34 O 0.5073(3) 0.37365(15) 0.81581(19) 0.0178(8) Uani 1 1 d . . . . . O35 O 0.6802(3) 0.44693(15) 0.72618(19) 0.0167(8) Uani 1 1 d D . . . . H35A H 0.7294 0.4471 0.6949 0.020 Uiso 1 1 d DR U . . . H35B H 0.7068 0.4742 0.7566 0.020 Uiso 1 1 d DR U . . . P31 P 0.48130(13) 0.37864(6) 0.50337(7) 0.0135(3) Uani 1 1 d . . . . . P32 P 0.17356(13) 0.31244(6) 0.71047(8) 0.0176(3) Uani 1 1 d . . . . . P33 P 0.34113(13) 0.54228(6) 0.78167(8) 0.0153(3) Uani 1 1 d . . . . . P34 P 0.61524(14) 0.36451(6) 0.88699(7) 0.0160(3) Uani 1 1 d . . . . . Pt1 Pt 0.65498(2) 0.17834(2) 0.68454(2) 0.01187(5) Uani 1 1 d . . . . . Pt2 Pt 0.0000 0.5000 0.5000 0.01291(6) Uani 1 2 d S . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C01 0.077(6) 0.056(6) 0.054(5) 0.017(4) 0.019(5) -0.011(5) C02 0.053(6) 0.194(14) 0.152(11) 0.104(10) 0.016(7) -0.001(7) C11 0.011(2) 0.012(3) 0.014(3) 0.000(2) 0.002(2) -0.002(2) C12 0.017(3) 0.023(3) 0.020(3) 0.005(3) 0.006(2) 0.005(2) C13 0.025(3) 0.009(3) 0.017(3) 0.001(2) 0.004(2) 0.003(2) C14 0.019(3) 0.013(3) 0.025(3) 0.004(2) 0.014(2) 0.003(2) C21 0.016(3) 0.017(3) 0.018(3) 0.003(2) 0.013(2) 0.001(2) C22 0.015(3) 0.028(3) 0.003(2) 0.002(2) -0.002(2) 0.001(2) C311 0.025(3) 0.026(3) 0.024(3) 0.000(3) 0.001(2) -0.012(3) C312 0.026(3) 0.027(3) 0.026(3) 0.000(3) 0.014(3) 0.004(2) C313 0.043(4) 0.023(3) 0.012(3) 0.005(2) 0.002(3) 0.009(3) C321 0.032(4) 0.058(5) 0.038(4) 0.017(4) 0.000(3) -0.019(3) C322 0.047(4) 0.042(4) 0.055(5) -0.016(4) 0.028(4) -0.019(3) C323 0.033(4) 0.020(3) 0.088(6) 0.008(4) 0.032(4) 0.002(3) C331 0.035(3) 0.029(3) 0.013(3) -0.008(2) 0.007(2) 0.008(3) C332 0.027(3) 0.031(4) 0.033(4) 0.001(3) 0.011(3) -0.003(3) C333 0.029(3) 0.017(3) 0.030(3) 0.000(3) 0.005(3) -0.003(2) C341 0.041(4) 0.028(3) 0.011(3) 0.008(2) -0.007(3) -0.016(3) C342 0.032(3) 0.023(3) 0.016(3) 0.002(2) 0.001(3) 0.002(3) C343 0.033(3) 0.041(4) 0.019(3) -0.001(3) 0.000(3) 0.021(3) Br11 0.0337(3) 0.0237(3) 0.0228(3) 0.0043(2) 0.0160(3) 0.0035(2) Br12 0.0205(3) 0.0246(3) 0.0173(3) 0.0012(2) 0.0076(2) -0.0038(2) Br21 0.0187(3) 0.0235(3) 0.0205(3) -0.0012(2) 0.0047(2) 0.0034(2) Dy3 0.00979(11) 0.00971(12) 0.00847(11) 0.00012(9) 0.00135(9) -0.00006(9) N01 0.065(5) 0.075(6) 0.101(6) 0.031(5) 0.038(5) 0.012(4) N11 0.024(2) 0.015(3) 0.015(2) 0.0041(19) 0.0010(19) 0.0041(19) N12 0.037(3) 0.023(3) 0.027(3) 0.003(2) 0.012(2) 0.007(2) N13 0.028(3) 0.027(3) 0.027(3) -0.004(2) 0.003(2) 0.002(2) N14 0.019(3) 0.026(3) 0.033(3) 0.006(2) 0.004(2) -0.001(2) N21 0.017(2) 0.021(3) 0.013(2) 0.0006(19) -0.0003(19) 0.0065(19) N22 0.018(2) 0.026(3) 0.018(2) 0.007(2) 0.010(2) 0.0031(19) O31 0.0217(19) 0.016(2) 0.0135(18) 0.0006(16) 0.0056(15) 0.0021(15) O32 0.0190(19) 0.023(2) 0.023(2) 0.0026(17) 0.0020(16) -0.0082(16) O33 0.024(2) 0.019(2) 0.0148(19) -0.0044(16) 0.0007(16) 0.0083(16) O34 0.0203(19) 0.019(2) 0.0141(19) 0.0041(16) 0.0031(15) 0.0000(15) O35 0.0177(18) 0.021(2) 0.0140(19) -0.0083(16) 0.0082(15) -0.0072(15) P31 0.0162(7) 0.0142(7) 0.0105(6) 0.0005(6) 0.0037(5) 0.0028(5) P32 0.0141(7) 0.0164(8) 0.0227(8) 0.0002(6) 0.0048(6) -0.0023(5) P33 0.0178(7) 0.0127(7) 0.0160(7) -0.0005(6) 0.0047(6) 0.0025(5) P34 0.0225(7) 0.0141(7) 0.0106(7) 0.0034(6) 0.0018(6) 0.0014(6) Pt1 0.01250(9) 0.00979(10) 0.01316(10) 0.00206(8) 0.00250(8) 0.00222(8) Pt2 0.00872(13) 0.02074(16) 0.00924(13) 0.00305(12) 0.00193(11) 0.00363(11) 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' Br Br -0.2901 2.4595 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 N01 C01 C02 178.7(12) . . ? C01 C02 H02A 109.5 . . ? C01 C02 H02B 109.5 . . ? H02A C02 H02B 109.5 . . ? C01 C02 H02C 109.5 . . ? H02A C02 H02C 109.5 . . ? H02B C02 H02C 109.5 . . ? N11 C11 Pt1 177.8(5) . . ? N12 C12 Pt1 178.8(5) . . ? N13 C13 Pt1 179.5(5) . . ? N14 C14 Pt1 178.4(5) . . ? N21 C21 Pt2 176.2(5) . . ? N22 C22 Pt2 177.8(5) . . ? P31 C311 H31A 109.5 . . ? P31 C311 H31B 109.5 . . ? H31A C311 H31B 109.5 . . ? P31 C311 H31C 109.5 . . ? H31A C311 H31C 109.5 . . ? H31B C311 H31C 109.5 . . ? P31 C312 H31D 109.5 . . ? P31 C312 H31E 109.5 . . ? H31D C312 H31E 109.5 . . ? P31 C312 H31F 109.5 . . ? H31D C312 H31F 109.5 . . ? H31E C312 H31F 109.5 . . ? P31 C313 H31G 109.5 . . ? P31 C313 H31H 109.5 . . ? H31G C313 H31H 109.5 . . ? P31 C313 H31I 109.5 . . ? H31G C313 H31I 109.5 . . ? H31H C313 H31I 109.5 . . ? P32 C321 H32A 109.5 . . ? P32 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? P32 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? P32 C322 H32D 109.5 . . ? P32 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? P32 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? P32 C323 H32G 109.5 . . ? P32 C323 H32H 109.5 . . ? H32G C323 H32H 109.5 . . ? P32 C323 H32I 109.5 . . ? H32G C323 H32I 109.5 . . ? H32H C323 H32I 109.5 . . ? P33 C331 H33A 109.5 . . ? P33 C331 H33B 109.5 . . ? H33A C331 H33B 109.5 . . ? P33 C331 H33C 109.5 . . ? H33A C331 H33C 109.5 . . ? H33B C331 H33C 109.5 . . ? P33 C332 H33D 109.5 . . ? P33 C332 H33E 109.5 . . ? H33D C332 H33E 109.5 . . ? P33 C332 H33F 109.5 . . ? H33D C332 H33F 109.5 . . ? H33E C332 H33F 109.5 . . ? P33 C333 H33G 109.5 . . ? P33 C333 H33H 109.5 . . ? H33G C333 H33H 109.5 . . ? P33 C333 H33I 109.5 . . ? H33G C333 H33I 109.5 . . ? H33H C333 H33I 109.5 . . ? P34 C341 H34A 109.5 . . ? P34 C341 H34B 109.5 . . ? H34A C341 H34B 109.5 . . ? P34 C341 H34C 109.5 . . ? H34A C341 H34C 109.5 . . ? H34B C341 H34C 109.5 . . ? P34 C342 H34D 109.5 . . ? P34 C342 H34E 109.5 . . ? H34D C342 H34E 109.5 . . ? P34 C342 H34F 109.5 . . ? H34D C342 H34F 109.5 . . ? H34E C342 H34F 109.5 . . ? P34 C343 H34G 109.5 . . ? P34 C343 H34H 109.5 . . ? H34G C343 H34H 109.5 . . ? P34 C343 H34I 109.5 . . ? H34G C343 H34I 109.5 . . ? H34H C343 H34I 109.5 . . ? O32 Dy3 O31 104.35(13) . . ? O32 Dy3 O33 105.61(14) . . ? O31 Dy3 O33 126.79(13) . . ? O32 Dy3 O34 82.68(13) . . ? O31 Dy3 O34 146.84(12) . . ? O33 Dy3 O34 80.09(12) . . ? O32 Dy3 O35 165.36(13) . . ? O31 Dy3 O35 81.89(12) . . ? O33 Dy3 O35 79.96(12) . . ? O34 Dy3 O35 85.04(12) . . ? O32 Dy3 N11 83.48(14) . . ? O31 Dy3 N11 74.50(13) . . ? O33 Dy3 N11 151.44(13) . . ? O34 Dy3 N11 74.21(13) . . ? O35 Dy3 N11 85.54(13) . . ? O32 Dy3 N21 76.32(14) . . ? O31 Dy3 N21 72.22(13) . . ? O33 Dy3 N21 73.56(13) . . ? O34 Dy3 N21 140.06(13) . . ? O35 Dy3 N21 118.31(13) . . ? N11 Dy3 N21 134.90(14) . . ? C11 N11 Dy3 171.6(4) . . ? C21 N21 Dy3 160.7(4) . . ? P31 O31 Dy3 151.2(2) . . ? P32 O32 Dy3 157.5(2) . . ? P33 O33 Dy3 152.3(2) . . ? P34 O34 Dy3 146.3(2) . . ? Dy3 O35 H35A 122.1 . . ? Dy3 O35 H35B 124.2 . . ? H35A O35 H35B 107.4 . . ? O31 P31 C312 111.7(2) . . ? O31 P31 C311 112.1(2) . . ? C312 P31 C311 107.1(3) . . ? O31 P31 C313 111.7(2) . . ? C312 P31 C313 107.3(3) . . ? C311 P31 C313 106.7(3) . . ? O32 P32 C323 111.7(3) . . ? O32 P32 C321 112.0(3) . . ? C323 P32 C321 107.5(3) . . ? O32 P32 C322 111.0(3) . . ? C323 P32 C322 106.6(3) . . ? C321 P32 C322 107.8(4) . . ? O33 P33 C331 110.7(2) . . ? O33 P33 C332 111.3(3) . . ? C331 P33 C332 108.4(3) . . ? O33 P33 C333 112.6(2) . . ? C331 P33 C333 107.3(3) . . ? C332 P33 C333 106.3(3) . . ? O34 P34 C343 112.7(2) . . ? O34 P34 C342 111.6(2) . . ? C343 P34 C342 107.5(3) . . ? O34 P34 C341 111.4(2) . . ? C343 P34 C341 105.9(3) . . ? C342 P34 C341 107.4(3) . . ? C11 Pt1 C12 178.3(2) . . ? C11 Pt1 C14 90.9(2) . . ? C12 Pt1 C14 90.7(2) . . ? C11 Pt1 C13 88.82(19) . . ? C12 Pt1 C13 89.6(2) . . ? C14 Pt1 C13 178.8(2) . . ? C11 Pt1 Br12 89.86(14) . . ? C12 Pt1 Br12 89.43(15) . . ? C14 Pt1 Br12 88.42(14) . . ? C13 Pt1 Br12 90.42(15) . . ? C11 Pt1 Br11 90.72(14) . . ? C12 Pt1 Br11 90.03(15) . . ? C14 Pt1 Br11 90.04(14) . . ? C13 Pt1 Br11 91.12(15) . . ? Br12 Pt1 Br11 178.36(2) . . ? C22 Pt2 C22 180.0 . 3_566 ? C22 Pt2 C21 90.00(19) . 3_566 ? C22 Pt2 C21 89.99(19) 3_566 3_566 ? C22 Pt2 C21 89.99(19) . . ? C22 Pt2 C21 90.01(19) 3_566 . ? C21 Pt2 C21 180.0 3_566 . ? C22 Pt2 Br21 88.85(16) . . ? C22 Pt2 Br21 91.15(16) 3_566 . ? C21 Pt2 Br21 91.54(15) 3_566 . ? C21 Pt2 Br21 88.46(15) . . ? C22 Pt2 Br21 91.15(16) . 3_566 ? C22 Pt2 Br21 88.85(16) 3_566 3_566 ? C21 Pt2 Br21 88.46(15) 3_566 3_566 ? C21 Pt2 Br21 91.54(15) . 3_566 ? Br21 Pt2 Br21 180.0 . 3_566 ? 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 C01 N01 1.114(10) . ? C01 C02 1.423(12) . ? C02 H02A 0.9800 . ? C02 H02B 0.9800 . ? C02 H02C 0.9800 . ? C11 N11 1.149(6) . ? C11 Pt1 1.997(5) . ? C12 N12 1.150(7) . ? C12 Pt1 1.999(6) . ? C13 N13 1.126(6) . ? C13 Pt1 2.026(5) . ? C14 N14 1.138(6) . ? C14 Pt1 2.016(6) . ? C21 N21 1.132(6) . ? C21 Pt2 2.009(5) . ? C22 N22 1.144(6) . ? C22 Pt2 2.004(5) . ? C311 P31 1.788(5) . ? C311 H31A 0.9800 . ? C311 H31B 0.9800 . ? C311 H31C 0.9800 . ? C312 P31 1.768(5) . ? C312 H31D 0.9800 . ? C312 H31E 0.9800 . ? C312 H31F 0.9800 . ? C313 P31 1.790(5) . ? C313 H31G 0.9800 . ? C313 H31H 0.9800 . ? C313 H31I 0.9800 . ? C321 P32 1.773(6) . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 P32 1.778(6) . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C323 P32 1.767(6) . ? C323 H32G 0.9800 . ? C323 H32H 0.9800 . ? C323 H32I 0.9800 . ? C331 P33 1.773(5) . ? C331 H33A 0.9800 . ? C331 H33B 0.9800 . ? C331 H33C 0.9800 . ? C332 P33 1.781(6) . ? C332 H33D 0.9800 . ? C332 H33E 0.9800 . ? C332 H33F 0.9800 . ? C333 P33 1.784(6) . ? C333 H33G 0.9800 . ? C333 H33H 0.9800 . ? C333 H33I 0.9800 . ? C341 P34 1.788(5) . ? C341 H34A 0.9800 . ? C341 H34B 0.9800 . ? C341 H34C 0.9800 . ? C342 P34 1.784(6) . ? C342 H34D 0.9800 . ? C342 H34E 0.9800 . ? C342 H34F 0.9800 . ? C343 P34 1.775(6) . ? C343 H34G 0.9800 . ? C343 H34H 0.9800 . ? C343 H34I 0.9800 . ? Br11 Pt1 2.4847(6) . ? Br12 Pt1 2.4724(6) . ? Br21 Pt2 2.4820(6) . ? Dy3 O32 2.237(3) . ? Dy3 O31 2.251(3) . ? Dy3 O33 2.261(3) . ? Dy3 O34 2.272(3) . ? Dy3 O35 2.332(3) . ? Dy3 N11 2.500(4) . ? Dy3 N21 2.502(4) . ? O31 P31 1.508(4) . ? O32 P32 1.504(4) . ? O33 P33 1.503(4) . ? O34 P34 1.506(3) . ? O35 H35A 0.8334 . ? O35 H35B 0.8311 . ? Pt2 C22 2.004(5) 3_566 ? Pt2 C21 2.009(5) 3_566 ? Pt2 Br21 2.4820(6) 3_566 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O35 H35A N22 0.83 1.94 2.758(5) 167.5 1_655 O35 H35B N12 0.83 1.95 2.783(6) 174.7 2_656