#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:18:25 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270038 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708581.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_7708581 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 'C30 H70 Br6 Dy2 N12 O14 P6 Pt3' _chemical_formula_weight 2398.53 _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 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 75.9180(10) _cell_angle_beta 86.7510(10) _cell_angle_gamma 85.3870(10) _cell_formula_units_Z 1 _cell_length_a 9.8520(5) _cell_length_b 9.9587(6) _cell_length_c 17.7451(10) _cell_measurement_reflns_used 19791 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.242 _cell_measurement_theta_min 2.659 _cell_volume 1682.00(16) _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 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 0.0283 _diffrn_reflns_av_unetI/netI 0.0332 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 19791 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.101 _diffrn_reflns_theta_min 2.659 _exptl_absorpt_coefficient_mu 12.172 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5470 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.368 _exptl_crystal_description block _exptl_crystal_F_000 1112 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.182 _refine_diff_density_min -1.177 _refine_diff_density_rms 0.162 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 337 _refine_ls_number_reflns 7406 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0322 _refine_ls_R_factor_gt 0.0245 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+4.4068P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.0500 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6446 _reflns_number_total 7406 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03071j2.cif _cod_data_source_block SC_MZ_dypt_tmpobr_100K _cod_database_code 7708581 _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 0.301 _shelx_estimated_absorpt_t_max 0.443 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL SC_MZ_DyPt_tmpoBr_0m_a.res in P-1 CELL 0.71073 9.8520 9.9587 17.7451 75.918 86.751 85.387 ZERR 1.00 0.0005 0.0006 0.0010 0.001 0.001 0.001 LATT 1 SFAC C H BR DY N O P PT UNIT 30 70 6 2 12 14 6 3 MERG 2 OMIT -3 7 9 OMIT 0 5 8 OMIT 3 9 11 OMIT 1 5 8 OMIT 2 10 12 OMIT 2 11 12 DFIX 0.84 0.02 O30 H30A O30 H30B O33 H33A O33 H33B O34 H34A O34 H34B DFIX 0.84 0.02 O01 H01A O01 H01B DANG 1.34 0.04 H30A H30B H33A H33B H34A H34B H01A H01B EQIV $1 x-1, y, z EQIV $2 x-1, y+1, z EQIV $3 x, y+1, z EQIV $4 -x+1, -y+1, -z HTAB O30 N12_$2 HTAB O30 N13_$1 HTAB O33 N12_$2 HTAB O33 N14_$3 HTAB O34 N14_$3 HTAB O34 O01_$4 HTAB O01 Br12 HTAB O01 O34 FMAP 2 PLAN 10 SIZE 0.080 0.110 0.130 ACTA BOND $H LIST 4 L.S. 20 TEMP -173.00 WGHT 0.017400 4.406800 FVAR 0.21756 C11 1 0.482743 0.149729 0.184936 11.00000 0.00719 0.01778 = 0.01469 -0.00149 -0.00073 -0.00602 C12 1 0.803919 -0.129101 0.189175 11.00000 0.01161 0.02636 = 0.02825 -0.01710 -0.00046 -0.00326 C13 1 0.763065 0.154916 0.193453 11.00000 0.01078 0.01936 = 0.02284 -0.01067 0.00295 0.00211 C14 1 0.511673 -0.134384 0.174181 11.00000 0.01268 0.01280 = 0.02434 -0.00425 0.00117 0.00425 C21 1 0.074148 0.478026 0.395765 11.00000 0.01144 0.01321 = 0.01261 -0.00221 -0.00174 -0.00178 C22 1 0.120940 0.653928 0.496125 11.00000 0.01456 0.01652 = 0.00598 -0.00261 0.00150 -0.00102 C311 1 0.243969 0.078650 0.412078 11.00000 0.02329 0.01640 = 0.02599 -0.00797 -0.00572 -0.00236 AFIX 33 H31A 2 0.237219 -0.007353 0.452673 11.00000 -1.50000 H31B 2 0.337528 0.083866 0.390197 11.00000 -1.50000 H31C 2 0.219686 0.158429 0.434556 11.00000 -1.50000 AFIX 0 C312 1 0.175809 -0.071072 0.301644 11.00000 0.03632 0.01133 = 0.01654 -0.00304 0.00319 0.00163 AFIX 33 H31D 2 0.170499 -0.153934 0.344567 11.00000 -1.50000 H31E 2 0.112732 -0.075516 0.261691 11.00000 -1.50000 H31F 2 0.268965 -0.066744 0.279113 11.00000 -1.50000 AFIX 0 C313 1 -0.036259 0.059858 0.381452 11.00000 0.01694 0.02526 = 0.01942 -0.00429 0.00734 -0.00813 AFIX 33 H31G 2 -0.035686 -0.026074 0.422559 11.00000 -1.50000 H31H 2 -0.064173 0.138958 0.403907 11.00000 -1.50000 H31I 2 -0.100516 0.055370 0.342094 11.00000 -1.50000 AFIX 0 C321 1 0.654808 0.493145 0.286456 11.00000 0.01409 0.03405 = 0.03142 -0.01746 0.00101 -0.00456 AFIX 33 H32A 2 0.720932 0.500314 0.324282 11.00000 -1.50000 H32B 2 0.687221 0.419260 0.260754 11.00000 -1.50000 H32C 2 0.644401 0.581520 0.247501 11.00000 -1.50000 AFIX 0 C322 1 0.522345 0.296474 0.407524 11.00000 0.03842 0.02160 = 0.03664 -0.00080 -0.01343 -0.00852 AFIX 33 H32D 2 0.590716 0.308278 0.442990 11.00000 -1.50000 H32E 2 0.436754 0.272784 0.436874 11.00000 -1.50000 H32F 2 0.554932 0.221738 0.382502 11.00000 -1.50000 AFIX 0 C323 1 0.443270 0.586353 0.384802 11.00000 0.01788 0.03794 = 0.02701 -0.02382 0.00424 -0.00667 AFIX 33 H32G 2 0.513367 0.591201 0.420911 11.00000 -1.50000 H32H 2 0.431363 0.675768 0.346860 11.00000 -1.50000 H32I 2 0.356948 0.564991 0.413859 11.00000 -1.50000 AFIX 0 C351 1 0.140398 0.096765 0.098320 11.00000 0.02946 0.02906 = 0.02208 -0.00873 -0.00127 0.00226 AFIX 33 H35A 2 0.131739 0.037515 0.062350 11.00000 -1.50000 H35B 2 0.224734 0.068311 0.126466 11.00000 -1.50000 H35C 2 0.062265 0.087592 0.135491 11.00000 -1.50000 AFIX 0 C352 1 0.283111 0.283341 -0.024940 11.00000 0.02625 0.03819 = 0.02883 -0.02024 0.00678 -0.00417 AFIX 33 H35D 2 0.272214 0.219484 -0.058025 11.00000 -1.50000 H35E 2 0.283943 0.378427 -0.057119 11.00000 -1.50000 H35F 2 0.369162 0.258163 0.001808 11.00000 -1.50000 AFIX 0 C353 1 -0.008659 0.312959 -0.006203 11.00000 0.02268 0.02777 = 0.01527 -0.00757 -0.00521 -0.00387 AFIX 33 H35G 2 -0.014568 0.248425 -0.039507 11.00000 -1.50000 H35H 2 -0.086759 0.304732 0.030980 11.00000 -1.50000 H35I 2 -0.009286 0.408119 -0.038389 11.00000 -1.50000 AFIX 0 BR11 3 0.609424 -0.062182 0.328780 11.00000 0.01832 0.01815 = 0.02177 -0.00486 -0.00383 0.00236 BR12 3 0.664451 0.085104 0.041609 11.00000 0.02310 0.03281 = 0.02479 -0.01828 0.00619 -0.00613 BR21 3 0.178438 0.327335 0.564734 11.00000 0.01704 0.01710 = 0.01672 -0.00525 -0.00458 0.00442 DY3 4 0.215472 0.416203 0.209380 11.00000 0.00696 0.00778 = 0.00632 -0.00296 0.00043 -0.00077 N11 5 0.397289 0.232964 0.187098 11.00000 0.01365 0.01418 = 0.01277 -0.00572 -0.00047 0.00080 N12 5 0.900034 -0.203081 0.192175 11.00000 0.01769 0.02709 = 0.03775 -0.02068 -0.00349 0.00597 N13 5 0.828713 0.243529 0.195159 11.00000 0.01822 0.02186 = 0.02891 -0.01147 -0.00066 -0.00334 N14 5 0.436502 -0.211039 0.167181 11.00000 0.01814 0.01897 = 0.02728 -0.01132 -0.00117 -0.00709 N21 5 0.115144 0.462460 0.336498 11.00000 0.01768 0.01630 = 0.01177 -0.00667 0.00144 -0.00365 N22 5 0.190631 0.742604 0.494805 11.00000 0.02172 0.02121 = 0.02078 -0.00788 0.00100 -0.00650 O30 6 -0.026428 0.475546 0.194511 11.00000 0.00952 0.01339 = 0.02116 -0.01156 0.00179 -0.00233 AFIX 3 H30A 2 -0.074741 0.516768 0.222866 11.00000 -1.20000 H30B 2 -0.066224 0.405746 0.192050 11.00000 -1.20000 AFIX 0 O31 6 0.137193 0.211261 0.273271 11.00000 0.01841 0.01158 = 0.01709 -0.00304 0.00246 -0.00202 O32 6 0.390128 0.441901 0.278966 11.00000 0.01196 0.03678 = 0.02277 -0.01897 -0.00758 0.00274 O33 6 0.170968 0.664638 0.182876 11.00000 0.00898 0.01156 = 0.02460 -0.00572 0.00171 -0.00273 AFIX 3 H33A 2 0.099203 0.706752 0.194780 11.00000 -1.20000 H33B 2 0.229535 0.722256 0.179852 11.00000 -1.20000 AFIX 0 O34 6 0.384566 0.536233 0.111506 11.00000 0.02175 0.02125 = 0.01790 -0.01007 0.00779 -0.00818 AFIX 3 H34A 2 0.404523 0.611764 0.118152 11.00000 -1.20000 H34B 2 0.394130 0.535904 0.064516 11.00000 -1.20000 AFIX 0 O35 6 0.158164 0.369621 0.097371 11.00000 0.01731 0.01865 = 0.01069 -0.00730 -0.00227 0.00298 P31 7 0.130568 0.080477 0.337370 11.00000 0.01487 0.00977 = 0.01182 -0.00363 0.00291 -0.00307 P32 7 0.494447 0.453738 0.335279 11.00000 0.00937 0.02094 = 0.01768 -0.01129 -0.00238 0.00059 P35 7 0.144851 0.272330 0.045137 11.00000 0.01465 0.01864 = 0.01014 -0.00841 -0.00070 -0.00005 PT1 8 0.640197 0.007983 0.185456 11.00000 0.00633 0.01220 = 0.02012 -0.01055 0.00034 -0.00034 PT2 8 0.000000 0.500000 0.500000 10.50000 0.00934 0.00944 = 0.00553 -0.00345 0.00093 -0.00037 MOLE 1 O01 6 0.622451 0.415862 0.050704 11.00000 0.06059 0.05213 = 0.07920 -0.00835 0.01912 -0.00091 H01A 2 0.617060 0.325184 0.066414 11.00000 -1.20000 H01B 2 0.544132 0.446869 0.069136 11.00000 -1.20000 HKLF 4 REM SC_MZ_DyPt_tmpoBr_0m_a.res in P-1 REM R1 = 0.0245 for 6446 Fo > 4sig(Fo) and 0.0322 for all 7406 data REM 337 parameters refined using 12 restraints END WGHT 0.0174 4.4087 REM Highest difference peak 1.182, deepest hole -1.177, 1-sigma level 0.162 Q1 1 0.6114 0.0787 0.1586 11.00000 0.05 1.18 Q2 1 -0.0075 0.5074 0.4539 11.00000 0.05 1.08 Q3 1 0.6450 0.0022 0.1386 11.00000 0.05 1.04 Q4 1 0.2121 0.4099 0.2603 11.00000 0.05 0.99 Q5 1 0.2104 0.4365 0.1553 11.00000 0.05 0.99 Q6 1 0.6309 0.0190 0.2274 11.00000 0.05 0.86 Q7 1 -0.0096 0.6007 0.4749 11.00000 0.05 0.78 Q8 1 0.1564 0.5011 0.1809 11.00000 0.05 0.78 Q9 1 0.2353 0.4974 0.1945 11.00000 0.05 0.77 Q10 1 0.6434 -0.1618 0.3626 11.00000 0.05 0.76 ; _shelx_res_checksum 90790 _shelx_hkl_file ; -2 0 0 361.76 10.00 2 0 0 362.26 10.20 -3 0 0 42.70 4.50 -3 0 0 38.90 4.80 3 0 0 51.19 5.80 -4 0 0 799.32 21.10 -4 0 0 788.72 19.60 4 0 0 794.82 20.90 -5 0 0 2721.23 61.09 -5 0 0 2835.82 63.09 5 0 0 2715.23 62.49 -6 0 0 1683.13 41.40 -6 0 0 1649.04 39.30 6 0 0 1674.63 40.90 -7 0 0 945.21 25.30 -7 0 0 901.51 27.40 7 0 0 917.41 27.10 -8 0 0 772.82 25.60 -8 0 0 813.22 24.00 8 0 0 797.52 26.30 -9 0 0 198.78 14.90 -9 0 0 193.38 15.80 9 0 0 213.78 17.20 -10 0 0 31.00 8.80 -10 0 0 29.30 10.80 10 0 0 28.20 11.30 -11 0 0 141.09 14.00 -11 0 0 119.19 12.80 11 0 0 113.59 15.40 -12 0 0 8.40 11.50 12 0 0 10.20 15.40 12 -1 0 165.88 19.80 -12 1 0 146.79 16.50 11 -1 0 310.97 23.20 -11 1 0 309.57 19.80 -11 1 0 390.96 17.90 10 -1 0 1002.50 32.80 -10 1 0 951.20 33.00 -10 1 0 992.30 29.60 9 -1 0 292.07 19.00 -9 1 0 315.97 17.70 -9 1 0 317.17 16.20 8 -1 0 183.38 15.30 -8 1 0 170.08 12.70 -8 1 0 200.88 14.10 7 -1 0 460.25 18.40 -7 1 0 439.26 16.00 -7 1 0 439.56 17.70 6 -1 0 67.79 7.90 -6 1 0 70.89 8.10 -6 1 0 70.99 8.80 5 -1 0 593.14 18.20 -5 1 0 581.14 18.10 -5 1 0 601.44 17.20 4 -1 0 6561.74 144.59 -4 1 0 6784.42 143.89 -4 1 0 6775.32 144.69 3 -1 0 1008.30 25.20 -3 1 0 1057.59 24.70 -3 1 0 1049.20 25.10 2 -1 0 183.18 7.40 -2 1 0 178.88 7.00 -2 1 0 188.58 7.00 1 -1 0 500.45 12.40 -1 1 0 491.55 12.10 -1 -1 0 5555.54 118.89 -1 -1 0 5596.54 119.49 -2 -1 0 1476.15 34.60 -2 -1 0 1451.65 32.90 2 1 0 1455.95 33.10 -3 -1 0 1924.31 42.40 -3 -1 0 1857.31 42.90 3 1 0 1891.61 42.90 -4 -1 0 1723.13 39.20 -4 -1 0 1704.43 40.10 4 1 0 1670.03 39.70 -5 -1 0 350.16 12.70 -5 -1 0 337.57 13.50 5 1 0 328.57 13.50 -6 -1 0 27.00 6.60 -6 -1 0 23.60 5.80 6 1 0 28.20 7.10 -7 -1 0 177.38 12.60 -7 -1 0 180.78 12.90 7 1 0 176.88 13.00 -8 -1 0 69.99 9.20 -8 -1 0 62.29 9.30 8 1 0 56.29 9.70 -9 -1 0 102.79 11.60 -9 -1 0 103.29 10.60 9 1 0 104.49 12.60 -10 -1 0 983.30 28.60 -10 -1 0 900.41 32.10 10 1 0 922.11 31.50 -11 -1 0 10.50 8.40 -11 -1 0 -0.20 8.90 11 1 0 9.90 11.60 -12 -1 0 -10.10 10.10 12 1 0 1.20 12.60 12 -2 0 70.19 15.40 -12 2 0 43.10 12.40 11 -2 0 190.88 19.60 -11 2 0 211.38 15.80 -11 2 0 206.98 18.20 10 -2 0 45.80 12.60 -10 2 0 45.80 9.10 -10 2 0 55.99 12.20 9 -2 0 601.04 24.60 -9 2 0 606.34 21.80 -9 2 0 562.44 23.10 -8 2 0 2630.74 61.79 -8 2 0 2596.44 63.49 7 -2 0 2072.69 51.89 -7 2 0 2124.19 49.90 -7 2 0 2041.00 51.09 6 -2 0 15.00 7.30 -6 2 0 15.80 5.10 -6 2 0 14.60 6.60 5 -2 0 792.22 22.80 -5 2 0 767.12 21.80 -5 2 0 766.22 21.70 4 -2 0 7.10 5.10 -4 2 0 0.20 4.20 -4 2 0 3.00 4.30 3 -2 0 7353.46 159.78 -3 2 0 7488.65 158.98 -3 2 0 7437.96 159.38 2 -2 0 7.10 3.80 -2 2 0 1.40 3.10 -2 2 0 3.90 3.00 1 -2 0 2419.86 54.49 1 -2 0 2462.75 54.59 -1 2 0 2540.25 53.89 0 -2 0 4438.46 97.39 0 -2 0 4560.44 97.09 0 2 0 4590.74 97.19 -1 -2 0 140.89 6.30 -1 -2 0 142.09 6.30 -1 -2 0 146.59 7.50 -1 -2 0 146.29 6.70 -2 -2 0 432.06 14.10 -2 -2 0 422.76 12.30 -2 -2 0 423.66 12.20 -3 -2 0 841.92 21.90 -3 -2 0 880.11 24.50 -3 -2 0 863.21 21.50 3 2 0 868.61 22.10 -4 -2 0 353.76 12.80 -4 -2 0 379.46 12.60 4 2 0 364.86 13.60 -5 -2 0 664.13 20.30 -5 -2 0 677.23 19.00 5 2 0 665.73 20.40 -6 -2 0 1341.97 35.30 -6 -2 0 1331.97 33.30 6 2 0 1347.77 34.80 -7 -2 0 183.18 12.80 -7 -2 0 172.38 13.60 7 2 0 176.78 14.10 -8 -2 0 146.19 13.20 -8 -2 0 152.38 13.70 8 2 0 151.88 14.80 -9 -2 0 109.19 13.40 -9 -2 0 119.89 14.80 9 2 0 109.59 13.20 -10 -2 0 90.39 13.00 -10 -2 0 95.79 13.10 -11 -2 0 77.19 11.90 11 2 0 95.69 15.10 -12 -2 0 -0.20 10.40 12 2 0 17.30 13.10 11 -3 0 957.90 36.70 -11 3 0 930.31 33.50 -11 3 0 1023.90 31.50 10 -3 0 225.68 21.70 -10 3 0 189.28 16.90 -10 3 0 190.58 19.10 9 -3 0 487.65 23.30 -9 3 0 488.15 22.00 -9 3 0 517.55 20.60 8 -3 0 105.59 12.40 -8 3 0 102.39 10.70 -8 3 0 127.29 13.60 7 -3 0 1237.08 35.40 -7 3 0 1280.47 33.50 -7 3 0 1236.48 34.70 6 -3 0 691.23 23.10 -6 3 0 682.03 21.70 -6 3 0 709.43 22.40 5 -3 0 739.63 23.20 -5 3 0 788.32 22.30 -5 3 0 747.53 22.50 4 -3 0 5492.45 121.59 -4 3 0 5574.14 120.39 -4 3 0 5513.35 121.09 3 -3 0 212.28 10.50 -3 3 0 212.58 9.50 -3 3 0 221.18 10.50 2 -3 0 223.08 10.00 -2 3 0 204.98 8.40 -2 3 0 218.88 9.90 1 -3 0 16.00 4.00 1 -3 0 19.60 4.20 -1 3 0 12.80 3.70 0 -3 0 404.66 12.60 0 -3 0 393.56 12.10 0 3 0 377.76 12.40 -1 -3 0 1762.72 40.30 -1 -3 0 1694.73 39.80 -1 -3 0 1710.23 39.50 -1 -3 0 1724.73 39.30 -2 -3 0 2896.21 63.69 -2 -3 0 2804.52 63.69 -2 -3 0 2859.31 63.89 -2 -3 0 2925.31 65.69 -3 -3 0 214.98 9.80 -3 -3 0 209.98 12.20 -3 -3 0 207.88 9.80 3 3 0 204.38 10.10 -4 -3 0 107.29 11.60 -4 -3 0 94.39 8.70 -4 -3 0 102.49 9.00 4 3 0 90.39 9.50 -5 -3 0 112.39 9.40 -5 -3 0 108.19 9.90 5 3 0 113.59 12.00 -6 -3 0 86.79 10.10 -6 -3 0 94.69 11.30 6 3 0 97.49 10.20 -7 -3 0 124.29 12.80 -7 -3 0 127.99 11.40 7 3 0 135.09 14.30 -8 -3 0 32.40 7.80 -8 -3 0 30.50 9.00 8 3 0 50.09 10.90 -9 -3 0 17.80 9.80 -9 -3 0 19.10 7.70 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7.60 9.20 -2 -7 5 17.60 8.50 1 7 -5 589.34 26.10 -1 -7 5 606.34 22.10 -1 -7 5 587.64 25.60 0 7 -5 772.22 29.40 0 -7 5 788.72 25.60 0 -7 5 756.62 29.30 -1 7 -5 518.95 24.20 1 -7 5 537.15 21.20 1 -7 5 539.95 24.40 -2 7 -5 38.30 11.00 2 -7 5 35.30 10.20 2 -7 5 26.80 9.30 -3 7 -5 460.95 22.60 3 -7 5 435.96 23.40 3 -7 5 441.46 21.30 -4 7 -5 2.70 9.60 4 -7 5 0.80 9.20 4 -7 5 -12.90 9.20 -5 7 -5 786.92 30.10 -5 7 -5 840.02 30.70 5 -7 5 777.82 30.30 -6 7 -5 181.98 20.40 -6 7 -5 184.68 18.50 6 -7 5 185.98 17.70 -7 7 -5 74.09 12.80 -7 7 -5 76.29 15.00 7 -7 5 94.39 14.00 -8 7 -5 1240.38 40.20 -8 7 -5 1302.87 41.40 8 -7 5 1278.37 42.90 -9 7 -5 35.20 9.40 -9 7 -5 21.90 12.70 9 -7 5 24.40 16.10 -10 -6 5 247.18 18.60 -10 -6 5 228.68 22.70 -9 -6 5 127.19 13.90 -9 -6 5 140.29 17.40 -8 -6 5 27.60 10.40 -8 -6 5 10.70 9.70 7 6 -5 100.79 11.20 -7 -6 5 72.69 11.90 -7 -6 5 90.59 14.90 6 6 -5 29.00 10.30 -6 -6 5 11.80 9.50 -6 -6 5 11.70 8.90 5 6 -5 788.52 25.30 -5 -6 5 803.02 29.40 -5 -6 5 750.52 28.30 -4 -6 5 243.78 18.40 -4 -6 5 247.78 17.70 -4 -6 5 273.17 15.00 -3 -6 5 228.28 20.90 -3 -6 5 263.37 14.00 -2 -6 5 314.47 14.80 1 6 -5 376.26 20.70 -1 -6 5 325.07 15.40 0 6 -5 4.50 9.30 0 -6 5 7.80 7.30 -1 6 -5 814.02 29.10 1 -6 5 845.02 31.00 1 -6 5 891.31 27.10 -2 6 -5 707.63 28.20 2 -6 5 716.53 26.60 2 -6 5 707.93 24.90 -3 6 -5 52.09 10.20 3 -6 5 42.10 9.90 3 -6 5 50.89 9.60 -4 6 -5 2472.35 61.59 4 -6 5 2375.86 62.09 4 -6 5 2477.15 61.99 -5 6 -5 22.40 8.50 -5 6 -5 13.90 8.80 5 -6 5 16.10 10.00 -6 6 -5 14.30 10.20 -6 6 -5 7.10 8.60 6 -6 5 -13.00 10.60 -7 6 -5 38.40 12.70 -7 6 -5 42.70 10.00 7 -6 5 15.40 10.90 -8 6 -5 116.79 12.90 -8 6 -5 125.69 15.40 8 -6 5 129.29 14.80 -9 6 -5 1518.05 41.60 -9 6 -5 1404.16 44.10 9 -6 5 1350.86 46.30 -11 -5 5 42.20 17.00 -10 -5 5 6.30 9.60 -10 -5 5 5.70 10.10 -9 -5 5 867.31 32.10 -9 -5 5 843.22 30.70 -8 -5 5 36.80 12.30 -8 -5 5 36.60 10.60 7 5 -5 94.79 10.50 -7 -5 5 100.69 12.90 -7 -5 5 98.09 12.00 6 5 -5 243.18 14.80 -6 -5 5 233.48 17.10 -6 -5 5 188.68 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49.40 15.30 0 6 21 78.29 11.00 1 6 21 17.20 13.90 1 6 21 16.90 8.80 2 6 21 64.69 11.00 2 6 21 90.89 18.80 3 6 21 283.87 31.60 3 6 21 293.37 18.40 4 6 21 164.08 19.00 4 6 21 159.58 21.10 -1 7 21 285.27 17.90 -1 7 21 325.77 30.50 0 7 21 119.29 14.60 0 7 21 103.89 18.30 1 7 21 102.69 18.40 1 7 21 125.19 16.20 2 7 21 78.79 10.80 2 7 21 85.69 19.00 3 7 21 418.56 22.40 3 7 21 414.66 33.70 0 0 -22 43.60 8.50 0 0 22 49.10 8.20 0 0 22 49.70 17.80 -1 0 -22 97.99 9.00 1 0 22 71.39 8.70 1 0 22 78.59 17.00 1 -1 -22 510.95 23.00 -1 1 22 529.05 34.50 0 -1 -22 234.58 16.90 0 1 22 171.18 14.30 0 1 22 220.38 27.20 -1 -1 -22 54.99 9.20 1 1 22 73.79 10.00 1 1 22 54.29 15.80 -2 -1 -22 671.63 23.50 2 1 22 648.84 25.80 2 1 22 618.14 33.10 -3 -1 -22 -9.00 8.00 3 1 22 1.20 8.60 3 1 22 42.00 14.40 2 -2 -22 602.74 21.70 -2 2 22 565.44 37.20 1 -2 -22 42.10 8.90 -1 2 22 45.80 8.70 -1 2 22 30.00 15.10 0 -2 -22 63.59 9.10 0 2 22 80.99 10.40 0 2 22 36.10 15.30 -1 -2 -22 30.30 8.20 1 2 22 33.00 14.30 1 2 22 30.40 8.90 -2 -2 -22 0.70 8.80 2 2 22 0.60 10.00 2 2 22 26.50 14.60 -3 -2 -22 1096.89 34.70 3 2 22 1192.78 35.50 3 2 22 1203.38 46.90 2 -3 -22 110.79 12.50 -2 3 22 101.69 14.50 -2 3 22 76.49 18.50 1 -3 -22 1044.90 31.10 -1 3 22 1080.29 45.50 -1 3 22 1160.48 33.30 0 -3 -22 121.59 13.10 0 3 22 99.39 16.90 0 3 22 118.49 14.60 -1 -3 -22 12.40 8.20 1 3 22 -3.20 10.40 1 3 22 -18.40 12.40 -2 -3 -22 349.57 16.90 2 3 22 366.86 30.30 2 3 22 426.26 20.00 -3 -3 -22 6.40 7.50 3 3 22 -9.10 17.00 3 3 22 1.50 8.20 -2 4 22 364.16 32.30 -2 4 22 486.55 19.70 -1 4 22 2.20 15.60 -1 4 22 55.49 9.70 0 -4 -22 345.57 18.20 0 4 22 366.56 20.10 0 4 22 290.67 28.00 -1 -4 -22 8.40 7.70 1 4 22 -10.60 10.00 1 4 22 5.40 13.60 -2 -4 -22 15.70 7.30 2 4 22 7.30 8.30 2 4 22 -20.40 14.90 -3 -4 -22 937.21 27.70 3 4 22 934.11 31.60 3 4 22 973.40 44.00 -1 5 22 746.23 40.90 -1 5 22 895.51 30.50 0 5 22 -0.80 13.70 0 5 22 -4.10 10.50 1 5 22 38.10 9.40 1 5 22 6.00 14.30 2 5 22 136.99 19.70 2 5 22 178.38 15.20 3 5 22 26.40 10.30 3 5 22 49.50 19.30 0 6 22 464.05 33.50 0 6 22 518.25 21.90 1 6 22 17.40 9.40 1 6 22 -1.80 14.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 96520 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 C11 C 0.4827(4) 0.1497(5) 0.1849(3) 0.0133(9) Uani 1 1 d . . . . . C12 C 0.8039(5) -0.1291(5) 0.1892(3) 0.0202(10) Uani 1 1 d . . . . . C13 C 0.7631(5) 0.1549(5) 0.1935(3) 0.0170(10) Uani 1 1 d . . . . . C14 C 0.5117(5) -0.1344(5) 0.1742(3) 0.0170(10) Uani 1 1 d . . . . . C21 C 0.0741(4) 0.4780(5) 0.3958(3) 0.0125(9) Uani 1 1 d . . . . . C22 C 0.1209(4) 0.6539(5) 0.4961(2) 0.0124(9) Uani 1 1 d . . . . . C311 C 0.2440(5) 0.0786(5) 0.4121(3) 0.0212(10) Uani 1 1 d . . . . . H31A H 0.2372 -0.0074 0.4527 0.032 Uiso 1 1 calc R U . . . H31B H 0.3375 0.0839 0.3902 0.032 Uiso 1 1 calc R U . . . H31C H 0.2197 0.1584 0.4346 0.032 Uiso 1 1 calc R U . . . C312 C 0.1758(6) -0.0711(5) 0.3016(3) 0.0218(11) Uani 1 1 d . . . . . H31D H 0.1705 -0.1539 0.3446 0.033 Uiso 1 1 calc R U . . . H31E H 0.1127 -0.0755 0.2617 0.033 Uiso 1 1 calc R U . . . H31F H 0.2690 -0.0667 0.2791 0.033 Uiso 1 1 calc R U . . . C313 C -0.0363(5) 0.0599(5) 0.3815(3) 0.0207(10) Uani 1 1 d . . . . . H31G H -0.0357 -0.0261 0.4226 0.031 Uiso 1 1 calc R U . . . H31H H -0.0642 0.1390 0.4039 0.031 Uiso 1 1 calc R U . . . H31I H -0.1005 0.0554 0.3421 0.031 Uiso 1 1 calc R U . . . C321 C 0.6548(5) 0.4931(6) 0.2865(3) 0.0248(11) Uani 1 1 d . . . . . H32A H 0.7209 0.5003 0.3243 0.037 Uiso 1 1 calc R U . . . H32B H 0.6872 0.4193 0.2608 0.037 Uiso 1 1 calc R U . . . H32C H 0.6444 0.5815 0.2475 0.037 Uiso 1 1 calc R U . . . C322 C 0.5223(6) 0.2965(6) 0.4075(3) 0.0325(13) Uani 1 1 d . . . . . H32D H 0.5907 0.3083 0.4430 0.049 Uiso 1 1 calc R U . . . H32E H 0.4368 0.2728 0.4369 0.049 Uiso 1 1 calc R U . . . H32F H 0.5549 0.2217 0.3825 0.049 Uiso 1 1 calc R U . . . C323 C 0.4433(5) 0.5864(6) 0.3848(3) 0.0248(12) Uani 1 1 d . . . . . H32G H 0.5134 0.5912 0.4209 0.037 Uiso 1 1 calc R U . . . H32H H 0.4314 0.6758 0.3469 0.037 Uiso 1 1 calc R U . . . H32I H 0.3569 0.5650 0.4139 0.037 Uiso 1 1 calc R U . . . C351 C 0.1404(6) 0.0968(6) 0.0983(3) 0.0266(12) Uani 1 1 d . . . . . H35A H 0.1317 0.0375 0.0624 0.040 Uiso 1 1 calc R U . . . H35B H 0.2247 0.0683 0.1265 0.040 Uiso 1 1 calc R U . . . H35C H 0.0623 0.0876 0.1355 0.040 Uiso 1 1 calc R U . . . C352 C 0.2831(5) 0.2833(6) -0.0249(3) 0.0292(12) Uani 1 1 d . . . . . H35D H 0.2722 0.2195 -0.0580 0.044 Uiso 1 1 calc R U . . . H35E H 0.2839 0.3784 -0.0571 0.044 Uiso 1 1 calc R U . . . H35F H 0.3692 0.2582 0.0018 0.044 Uiso 1 1 calc R U . . . C353 C -0.0087(5) 0.3130(5) -0.0062(3) 0.0212(11) Uani 1 1 d . . . . . H35G H -0.0146 0.2484 -0.0395 0.032 Uiso 1 1 calc R U . . . H35H H -0.0868 0.3047 0.0310 0.032 Uiso 1 1 calc R U . . . H35I H -0.0093 0.4081 -0.0384 0.032 Uiso 1 1 calc R U . . . Br11 Br 0.60942(5) -0.06218(5) 0.32878(3) 0.01948(10) Uani 1 1 d . . . . . Br12 Br 0.66445(5) 0.08510(6) 0.04161(3) 0.02498(11) Uani 1 1 d . . . . . Br21 Br 0.17844(5) 0.32733(5) 0.56473(3) 0.01690(10) Uani 1 1 d . . . . . Dy3 Dy 0.21547(2) 0.41620(2) 0.20938(2) 0.00681(5) Uani 1 1 d . . . . . N11 N 0.3973(4) 0.2330(4) 0.1871(2) 0.0132(8) Uani 1 1 d . . . . . N12 N 0.9000(4) -0.2031(5) 0.1922(3) 0.0256(10) Uani 1 1 d . . . . . N13 N 0.8287(4) 0.2435(4) 0.1952(3) 0.0220(9) Uani 1 1 d . . . . . N14 N 0.4365(4) -0.2110(4) 0.1672(2) 0.0201(9) Uani 1 1 d . . . . . N21 N 0.1151(4) 0.4625(4) 0.3365(2) 0.0146(8) Uani 1 1 d . . . . . N22 N 0.1906(4) 0.7426(4) 0.4948(2) 0.0205(9) Uani 1 1 d . . . . . O30 O -0.0264(3) 0.4755(3) 0.19451(18) 0.0134(6) Uani 1 1 d D . . . . H30A H -0.0747 0.5168 0.2229 0.016 Uiso 1 1 d DR U . . . H30B H -0.0662 0.4057 0.1921 0.016 Uiso 1 1 d DR U . . . O31 O 0.1372(3) 0.2113(3) 0.27327(18) 0.0158(7) Uani 1 1 d . . . . . O32 O 0.3901(3) 0.4419(4) 0.2790(2) 0.0218(8) Uani 1 1 d . . . . . O33 O 0.1710(3) 0.6646(3) 0.18288(19) 0.0148(7) Uani 1 1 d D . . . . H33A H 0.0992 0.7068 0.1948 0.018 Uiso 1 1 d DR U . . . H33B H 0.2295 0.7223 0.1799 0.018 Uiso 1 1 d DR U . . . O34 O 0.3846(3) 0.5362(3) 0.11151(19) 0.0193(7) Uani 1 1 d D . . . . H34A H 0.4045 0.6118 0.1182 0.023 Uiso 1 1 d DR U . . . H34B H 0.3941 0.5359 0.0645 0.023 Uiso 1 1 d DR U . . . O35 O 0.1582(3) 0.3696(3) 0.09737(18) 0.0151(7) Uani 1 1 d . . . . . P31 P 0.13057(12) 0.08048(12) 0.33737(7) 0.0120(2) Uani 1 1 d . . . . . P32 P 0.49445(12) 0.45374(13) 0.33528(7) 0.0149(2) Uani 1 1 d . . . . . P35 P 0.14485(12) 0.27233(13) 0.04514(7) 0.0137(2) Uani 1 1 d . . . . . Pt1 Pt 0.64020(2) 0.00798(2) 0.18546(2) 0.01178(4) Uani 1 1 d . . . . . Pt2 Pt 0.0000 0.5000 0.5000 0.00788(5) Uani 1 2 d S . P . . O01 O 0.6225(6) 0.4159(6) 0.0507(4) 0.0663(16) Uani 1 1 d D . . . . H01A H 0.617(8) 0.325(2) 0.066(5) 0.080 Uiso 1 1 d D U . . . H01B H 0.544(5) 0.447(7) 0.069(5) 0.080 Uiso 1 1 d D 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 C11 0.007(2) 0.018(2) 0.015(2) -0.0015(18) -0.0007(17) -0.0060(18) C12 0.012(2) 0.026(3) 0.028(3) -0.017(2) 0.000(2) -0.003(2) C13 0.011(2) 0.019(2) 0.023(3) -0.011(2) 0.0030(19) 0.0021(18) C14 0.013(2) 0.013(2) 0.024(3) -0.004(2) 0.0012(19) 0.0042(18) C21 0.011(2) 0.013(2) 0.013(2) -0.0022(18) -0.0017(17) -0.0018(17) C22 0.015(2) 0.017(2) 0.006(2) -0.0026(17) 0.0015(17) -0.0010(18) C311 0.023(3) 0.016(2) 0.026(3) -0.008(2) -0.006(2) -0.002(2) C312 0.036(3) 0.011(2) 0.017(2) -0.0030(19) 0.003(2) 0.002(2) C313 0.017(2) 0.025(3) 0.019(2) -0.004(2) 0.007(2) -0.008(2) C321 0.014(2) 0.034(3) 0.031(3) -0.017(2) 0.001(2) -0.005(2) C322 0.038(3) 0.022(3) 0.037(3) -0.001(2) -0.013(3) -0.009(2) C323 0.018(3) 0.038(3) 0.027(3) -0.024(2) 0.004(2) -0.007(2) C351 0.029(3) 0.029(3) 0.022(3) -0.009(2) -0.001(2) 0.002(2) C352 0.026(3) 0.038(3) 0.029(3) -0.020(3) 0.007(2) -0.004(2) C353 0.023(3) 0.028(3) 0.015(2) -0.008(2) -0.005(2) -0.004(2) Br11 0.0183(2) 0.0181(2) 0.0218(2) -0.00486(19) -0.00383(19) 0.00236(18) Br12 0.0231(3) 0.0328(3) 0.0248(3) -0.0183(2) 0.0062(2) -0.0061(2) Br21 0.0170(2) 0.0171(2) 0.0167(2) -0.00525(18) -0.00458(18) 0.00442(18) Dy3 0.00696(9) 0.00778(9) 0.00632(9) -0.00296(7) 0.00043(7) -0.00077(7) N11 0.0136(19) 0.0142(19) 0.0128(19) -0.0057(16) -0.0005(15) 0.0008(15) N12 0.018(2) 0.027(2) 0.038(3) -0.021(2) -0.0035(19) 0.0060(18) N13 0.018(2) 0.022(2) 0.029(2) -0.0115(19) -0.0007(18) -0.0033(18) N14 0.018(2) 0.019(2) 0.027(2) -0.0113(18) -0.0012(18) -0.0071(17) N21 0.018(2) 0.016(2) 0.0118(19) -0.0067(16) 0.0014(16) -0.0036(16) N22 0.022(2) 0.021(2) 0.021(2) -0.0079(18) 0.0010(17) -0.0065(18) O30 0.0095(15) 0.0134(16) 0.0212(17) -0.0116(14) 0.0018(13) -0.0023(12) O31 0.0184(17) 0.0116(16) 0.0171(16) -0.0030(13) 0.0025(13) -0.0020(13) O32 0.0120(16) 0.037(2) 0.0228(18) -0.0190(16) -0.0076(14) 0.0027(15) O33 0.0090(15) 0.0116(15) 0.0246(18) -0.0057(14) 0.0017(13) -0.0027(12) O34 0.0217(18) 0.0213(18) 0.0179(17) -0.0101(14) 0.0078(14) -0.0082(14) O35 0.0173(16) 0.0187(17) 0.0107(15) -0.0073(13) -0.0023(13) 0.0030(13) P31 0.0149(6) 0.0098(5) 0.0118(5) -0.0036(4) 0.0029(4) -0.0031(4) P32 0.0094(5) 0.0209(6) 0.0177(6) -0.0113(5) -0.0024(5) 0.0006(5) P35 0.0147(6) 0.0186(6) 0.0101(5) -0.0084(5) -0.0007(4) -0.0001(5) Pt1 0.00633(8) 0.01220(8) 0.02012(9) -0.01055(7) 0.00034(6) -0.00034(6) Pt2 0.00934(11) 0.00944(11) 0.00553(10) -0.00345(9) 0.00093(8) -0.00037(8) O01 0.061(4) 0.052(3) 0.079(4) -0.008(3) 0.019(3) -0.001(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' 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 N11 C11 Pt1 176.4(4) . . ? N12 C12 Pt1 177.2(4) . . ? N13 C13 Pt1 176.3(5) . . ? N14 C14 Pt1 177.9(4) . . ? N21 C21 Pt2 178.4(4) . . ? N22 C22 Pt2 179.2(4) . . ? 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 . . ? P35 C351 H35A 109.5 . . ? P35 C351 H35B 109.5 . . ? H35A C351 H35B 109.5 . . ? P35 C351 H35C 109.5 . . ? H35A C351 H35C 109.5 . . ? H35B C351 H35C 109.5 . . ? P35 C352 H35D 109.5 . . ? P35 C352 H35E 109.5 . . ? H35D C352 H35E 109.5 . . ? P35 C352 H35F 109.5 . . ? H35D C352 H35F 109.5 . . ? H35E C352 H35F 109.5 . . ? P35 C353 H35G 109.5 . . ? P35 C353 H35H 109.5 . . ? H35G C353 H35H 109.5 . . ? P35 C353 H35I 109.5 . . ? H35G C353 H35I 109.5 . . ? H35H C353 H35I 109.5 . . ? O32 Dy3 O31 104.15(13) . . ? O32 Dy3 O35 144.46(12) . . ? O31 Dy3 O35 88.20(12) . . ? O32 Dy3 O33 87.15(12) . . ? O31 Dy3 O33 144.40(11) . . ? O35 Dy3 O33 102.08(11) . . ? O32 Dy3 O30 141.98(11) . . ? O31 Dy3 O30 81.15(11) . . ? O35 Dy3 O30 72.13(11) . . ? O33 Dy3 O30 70.19(10) . . ? O32 Dy3 O34 75.19(12) . . ? O31 Dy3 O34 146.28(11) . . ? O35 Dy3 O34 76.36(11) . . ? O33 Dy3 O34 69.03(11) . . ? O30 Dy3 O34 120.62(11) . . ? O32 Dy3 N11 75.48(12) . . ? O31 Dy3 N11 74.38(12) . . ? O35 Dy3 N11 76.12(11) . . ? O33 Dy3 N11 141.06(11) . . ? O30 Dy3 N11 140.18(11) . . ? O34 Dy3 N11 72.89(11) . . ? O32 Dy3 N21 72.88(12) . . ? O31 Dy3 N21 76.28(12) . . ? O35 Dy3 N21 142.62(12) . . ? O33 Dy3 N21 75.11(11) . . ? O30 Dy3 N21 72.00(11) . . ? O34 Dy3 N21 132.50(11) . . ? N11 Dy3 N21 129.32(12) . . ? C11 N11 Dy3 172.7(4) . . ? C21 N21 Dy3 176.6(4) . . ? Dy3 O30 H30A 124.1 . . ? Dy3 O30 H30B 110.2 . . ? H30A O30 H30B 107.3 . . ? P31 O31 Dy3 156.2(2) . . ? P32 O32 Dy3 172.2(2) . . ? Dy3 O33 H33A 126.0 . . ? Dy3 O33 H33B 125.6 . . ? H33A O33 H33B 103.1 . . ? Dy3 O34 H34A 114.3 . . ? Dy3 O34 H34B 128.0 . . ? H34A O34 H34B 110.1 . . ? P35 O35 Dy3 152.6(2) . . ? O31 P31 C311 111.5(2) . . ? O31 P31 C313 112.3(2) . . ? C311 P31 C313 107.5(2) . . ? O31 P31 C312 111.5(2) . . ? C311 P31 C312 107.2(2) . . ? C313 P31 C312 106.4(2) . . ? O32 P32 C322 111.9(2) . . ? O32 P32 C323 111.6(2) . . ? C322 P32 C323 107.1(3) . . ? O32 P32 C321 111.0(2) . . ? C322 P32 C321 107.0(3) . . ? C323 P32 C321 107.9(2) . . ? O35 P35 C351 112.2(2) . . ? O35 P35 C353 111.3(2) . . ? C351 P35 C353 106.3(3) . . ? O35 P35 C352 111.0(2) . . ? C351 P35 C352 108.2(3) . . ? C353 P35 C352 107.7(3) . . ? C13 Pt1 C11 87.53(18) . . ? C13 Pt1 C12 89.79(19) . . ? C11 Pt1 C12 176.99(19) . . ? C13 Pt1 C14 177.65(19) . . ? C11 Pt1 C14 90.70(17) . . ? C12 Pt1 C14 92.02(18) . . ? C13 Pt1 Br11 90.91(14) . . ? C11 Pt1 Br11 88.10(13) . . ? C12 Pt1 Br11 90.56(15) . . ? C14 Pt1 Br11 90.58(14) . . ? C13 Pt1 Br12 88.87(14) . . ? C11 Pt1 Br12 89.84(13) . . ? C12 Pt1 Br12 91.49(15) . . ? C14 Pt1 Br12 89.57(14) . . ? Br11 Pt1 Br12 177.935(18) . . ? C22 Pt2 C22 180.0 . 2_566 ? C22 Pt2 C21 88.82(17) . 2_566 ? C22 Pt2 C21 91.18(17) 2_566 2_566 ? C22 Pt2 C21 91.18(17) . . ? C22 Pt2 C21 88.82(17) 2_566 . ? C21 Pt2 C21 180.00(9) 2_566 . ? C22 Pt2 Br21 90.47(12) . . ? C22 Pt2 Br21 89.53(12) 2_566 . ? C21 Pt2 Br21 89.77(12) 2_566 . ? C21 Pt2 Br21 90.23(12) . . ? C22 Pt2 Br21 89.53(12) . 2_566 ? C22 Pt2 Br21 90.47(12) 2_566 2_566 ? C21 Pt2 Br21 90.23(12) 2_566 2_566 ? C21 Pt2 Br21 89.77(12) . 2_566 ? Br21 Pt2 Br21 180.0 . 2_566 ? H01A O01 H01B 102(4) . . ? 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 C11 N11 1.139(6) . ? C11 Pt1 2.011(5) . ? C12 N12 1.147(6) . ? C12 Pt1 2.021(5) . ? C13 N13 1.142(6) . ? C13 Pt1 2.008(5) . ? C14 N14 1.138(6) . ? C14 Pt1 2.027(5) . ? C21 N21 1.146(6) . ? C21 Pt2 2.005(4) . ? C22 N22 1.156(6) . ? C22 Pt2 2.002(5) . ? C311 P31 1.777(5) . ? C311 H31A 0.9800 . ? C311 H31B 0.9800 . ? C311 H31C 0.9800 . ? C312 P31 1.790(5) . ? C312 H31D 0.9800 . ? C312 H31E 0.9800 . ? C312 H31F 0.9800 . ? C313 P31 1.785(5) . ? C313 H31G 0.9800 . ? C313 H31H 0.9800 . ? C313 H31I 0.9800 . ? C321 P32 1.783(5) . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 P32 1.779(5) . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C323 P32 1.783(5) . ? C323 H32G 0.9800 . ? C323 H32H 0.9800 . ? C323 H32I 0.9800 . ? C351 P35 1.776(5) . ? C351 H35A 0.9800 . ? C351 H35B 0.9800 . ? C351 H35C 0.9800 . ? C352 P35 1.783(5) . ? C352 H35D 0.9800 . ? C352 H35E 0.9800 . ? C352 H35F 0.9800 . ? C353 P35 1.777(5) . ? C353 H35G 0.9800 . ? C353 H35H 0.9800 . ? C353 H35I 0.9800 . ? Br11 Pt1 2.4760(5) . ? Br12 Pt1 2.4837(6) . ? Br21 Pt2 2.4796(4) . ? Dy3 O32 2.240(3) . ? Dy3 O31 2.252(3) . ? Dy3 O35 2.259(3) . ? Dy3 O33 2.412(3) . ? Dy3 O30 2.422(3) . ? Dy3 O34 2.491(3) . ? Dy3 N11 2.538(4) . ? Dy3 N21 2.541(4) . ? O30 H30A 0.8308 . ? O30 H30B 0.8363 . ? O31 P31 1.510(3) . ? O32 P32 1.504(3) . ? O33 H33A 0.8360 . ? O33 H33B 0.8366 . ? O34 H34A 0.8294 . ? O34 H34B 0.8346 . ? O35 P35 1.512(3) . ? Pt2 C22 2.002(5) 2_566 ? Pt2 C21 2.005(4) 2_566 ? Pt2 Br21 2.4796(4) 2_566 ? O01 H01A 0.88(2) . ? O01 H01B 0.88(2) . ? 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 O30 H30A N12 0.83 2.70 3.215(5) 121.4 1_465 O30 H30B N13 0.84 1.98 2.809(5) 174.4 1_455 O33 H33A N12 0.84 2.09 2.894(5) 161.5 1_465 O33 H33B N14 0.84 2.18 2.954(5) 154.3 1_565 O34 H34A N14 0.83 2.20 3.008(5) 164.8 1_565 O34 H34B O01 0.83 2.00 2.805(7) 162.9 2_665 O01 H01A Br12 0.88(2) 2.54(4) 3.329(6) 150(7) . O01 H01B O34 0.88(2) 1.95(2) 2.826(6) 172(7) .