#------------------------------------------------------------------------------ #$Date: 2021-09-15 12:06:18 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269153 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564653.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_1564653 loop_ _publ_author_name 'Abo-Amer, Anwar' 'Boyle, Paul D.' 'Puddephatt, Richard J.' _publ_section_title ; Push-pull ligands and the oxidation of monomethylplatinum(II) complexes with oxygen or hydrogen peroxide ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119580 _journal_paper_doi 10.1016/j.ica.2020.119580 _journal_volume 507 _journal_year 2020 _chemical_formula_sum 'C20 H26 N4 O6 Pt' _chemical_formula_weight 613.54 _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 _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 70.008(9) _cell_angle_beta 73.995(13) _cell_angle_gamma 80.317(15) _cell_formula_units_Z 4 _cell_length_a 10.060(3) _cell_length_b 13.867(4) _cell_length_c 17.107(4) _cell_measurement_reflns_used 9900 _cell_measurement_temperature 110 _cell_measurement_theta_max 34.14 _cell_measurement_theta_min 2.53 _cell_volume 2148.5(10) _computing_cell_refinement SAINT _computing_data_collection Apex2 _computing_data_reduction SAINT _computing_molecular_graphics NRCVAX _computing_publication_material cif2tables.py _computing_structure_refinement SHELXL _computing_structure_solution SHELXT _diffrn_ambient_temperature 110 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker Kappa Axis Apex2' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_unetI/netI 0.0736 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 108943 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 41.567 _diffrn_reflns_theta_min 2.331 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 6.576 _exptl_absorpt_correction_T_max 0.7481 _exptl_absorpt_correction_T_min 0.5311 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.897 _exptl_crystal_description rectangular _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.176 _exptl_crystal_size_mid 0.146 _exptl_crystal_size_min 0.061 _refine_diff_density_max 2.355 _refine_diff_density_min -3.233 _refine_diff_density_rms 0.225 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 29065 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0431 _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^)+(0.0147P)^2^+4.2868P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.0770 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 19644 _reflns_number_total 29065 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-507-119580.cif _cod_data_source_block 2 _cod_original_cell_volume 2148.5(11) _cod_database_code 1564653 _shelx_shelxl_version_number 2016/6 _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 0.391 _shelx_estimated_absorpt_t_max 0.690 _shelx_res_file ; TITL b18192 in P-1 b18192.res created by SHELXL-2016/6 at 10:33:21 on 20-Dec-2017 CELL 0.71073 10.05981 13.86748 17.10697 70.0077 73.9949 80.3165 ZERR 4 0.00296 0.00444 0.00388 0.0091 0.0131 0.0148 LATT 1 SFAC C H N O PT UNIT 80 104 16 24 4 TEMP -163.170 SIZE 0.061 0.146 0.176 ACTA REM omit reflections blocked by beamstop OMIT 1 0 0 OMIT 0 1 0 OMIT 0 1 1 OMIT 1 0 1 OMIT -1 0 1 OMIT 1 0 2 OMIT 0 2 0 OMIT 0 2 2 OMIT 0 -1 2 OMIT -1 0 2 L.S. 12 FMAP 2 PLAN 200 CONF BOND $H REM Instructions for potential hydrogen bonds EQIV $1 -x+2, -y+2, -z HTAB C2A O2A_$1 HTAB C7A O6W HTAB C7A O6W' HTAB C7A O5W' HTAB C8A O1A HTAB C8A O6W' HTAB C10A O4W EQIV $2 x, y+1, z-1 HTAB C13A O2B_$2 HTAB C14A O1W EQIV $3 -x+1, -y, -z+2 HTAB C3B O2B_$3 EQIV $4 -x+1, -y+1, -z+1 HTAB C5B O6W'_$4 HTAB C7B O6W_$4 HTAB C8B O1B HTAB C10B O5W EQIV $5 -x+1, -y+1, -z+2 HTAB C12B O3B_$5 EQIV $6 x, y-1, z+1 HTAB C13B O2A_$6 EQIV $7 -x+2, -y+2, -z+1 HTAB O1W O1A_$7 HTAB O1W O1A HTAB O2W O3W EQIV $8 -x+2, -y+1, -z+1 HTAB O2W O2W_$8 HTAB O3W O1B HTAB O3W O1B_$4 EQIV $9 -x+1, -y+2, -z+1 HTAB O4W O6W_$9 HTAB O4W O6W'_$9 HTAB O4W O1B_$9 HTAB O5W O1W HTAB O5W O2W_$8 HTAB O5W' O2W_$8 HTAB O6W O1A_$9 HTAB O6W O3W_$4 HTAB O6W O4W_$9 HTAB O6W' O1A_$9 WGHT 0.014700 4.286800 FVAR 0.21482 0.74371 0.54720 MOLE 1 PT1 5 0.663745 0.963929 0.196726 11.00000 0.01175 0.01493 = 0.01704 -0.00318 -0.00455 -0.00159 N1A 3 0.752448 0.819303 0.216299 11.00000 0.01241 0.01741 = 0.01668 -0.00457 -0.00381 -0.00212 N2A 3 0.585226 1.103512 0.204783 11.00000 0.01337 0.01843 = 0.03475 -0.00586 -0.01001 -0.00204 N3A 3 0.709709 0.945614 0.314708 11.00000 0.01094 0.01473 = 0.01640 -0.00612 -0.00323 -0.00004 C1A 1 0.597376 0.974801 0.089765 11.00000 0.02090 0.02190 = 0.01451 -0.00358 -0.00821 -0.00005 AFIX 137 H1A1 2 0.497852 0.965729 0.106066 11.00000 -1.50000 H1A2 2 0.648366 0.921166 0.065147 11.00000 -1.50000 H1A3 2 0.614425 1.042665 0.047343 11.00000 -1.50000 AFIX 0 C2A 1 0.809535 0.768542 0.158645 11.00000 0.01483 0.02603 = 0.01951 -0.01270 -0.00334 -0.00182 AFIX 43 H2A 2 0.809219 0.802483 0.100136 11.00000 -1.20000 AFIX 0 C3A 1 0.868316 0.668681 0.182467 11.00000 0.01205 0.02725 = 0.03335 -0.01909 -0.00452 0.00005 AFIX 43 H3A 2 0.908318 0.634581 0.140777 11.00000 -1.20000 AFIX 0 C4A 1 0.868401 0.618837 0.267490 11.00000 0.01512 0.01857 = 0.03341 -0.01100 -0.00457 0.00013 AFIX 43 H4A 2 0.904955 0.549169 0.285329 11.00000 -1.20000 AFIX 0 C5A 1 0.814147 0.672053 0.326857 11.00000 0.01846 0.01575 = 0.02401 -0.00410 -0.00734 -0.00141 AFIX 43 H5A 2 0.816160 0.640055 0.385329 11.00000 -1.20000 AFIX 0 C6A 1 0.757394 0.772170 0.299132 11.00000 0.01373 0.01559 = 0.02040 -0.00500 -0.00400 -0.00180 C7A 1 0.691503 0.833845 0.359948 11.00000 0.01865 0.01816 = 0.01440 -0.00488 -0.00253 -0.00400 AFIX 23 H7A1 2 0.591402 0.823263 0.381907 11.00000 -1.20000 H7A2 2 0.735223 0.809960 0.409288 11.00000 -1.20000 AFIX 0 C8A 1 0.599589 1.013940 0.352976 11.00000 0.01402 0.02073 = 0.02506 -0.01243 -0.00137 -0.00053 AFIX 23 H8A1 2 0.630643 1.031303 0.396307 11.00000 -1.20000 H8A2 2 0.514085 0.977535 0.381893 11.00000 -1.20000 AFIX 0 C9A 1 0.569287 1.111148 0.284353 11.00000 0.01138 0.02087 = 0.03814 -0.01394 -0.00879 0.00098 C10A 1 0.522204 1.203303 0.301453 11.00000 0.02000 0.02716 = 0.05645 -0.02244 -0.01747 0.00511 AFIX 43 H10A 2 0.510223 1.207162 0.357396 11.00000 -1.20000 AFIX 0 C11A 1 0.492828 1.289558 0.236397 11.00000 0.02704 0.01945 = 0.07374 -0.02091 -0.02792 0.00665 AFIX 43 H11A 2 0.459275 1.353130 0.247224 11.00000 -1.20000 AFIX 0 C12A 1 0.512845 1.282126 0.155649 11.00000 0.03060 0.01887 = 0.06968 -0.00322 -0.03085 -0.00165 AFIX 43 H12A 2 0.495185 1.341111 0.109937 11.00000 -1.20000 AFIX 0 C13A 1 0.558905 1.188173 0.141286 11.00000 0.02277 0.02063 = 0.04100 -0.00200 -0.01832 -0.00092 AFIX 43 H13A 2 0.572124 1.183532 0.085475 11.00000 -1.20000 AFIX 0 C14A 1 0.853526 0.966768 0.311442 11.00000 0.01123 0.01714 = 0.02081 -0.00877 -0.00565 -0.00016 AFIX 23 H14A 2 0.871585 0.935051 0.369280 11.00000 -1.20000 H14B 2 0.921669 0.933290 0.272579 11.00000 -1.20000 AFIX 0 C15A 1 0.876141 1.079571 0.281501 11.00000 0.01216 0.01420 = 0.01890 -0.00662 -0.00562 0.00159 C16A 1 0.869684 1.130246 0.343021 11.00000 0.01415 0.01788 = 0.01888 -0.00788 -0.00433 0.00077 O1A 4 0.844045 1.082376 0.424841 11.00000 0.02966 0.02178 = 0.01568 -0.00711 -0.00200 -0.00542 C17A 1 0.891009 1.237177 0.311183 11.00000 0.02102 0.01678 = 0.02269 -0.00978 -0.00670 0.00133 AFIX 43 H17A 2 0.886411 1.272764 0.350582 11.00000 -1.20000 AFIX 0 C18A 1 0.918034 1.290273 0.225118 11.00000 0.02277 0.01367 = 0.02628 -0.00248 -0.01054 0.00008 AFIX 43 H18A 2 0.929836 1.361886 0.205293 11.00000 -1.20000 AFIX 0 C19A 1 0.927835 1.237204 0.167377 11.00000 0.01675 0.02080 = 0.01983 -0.00162 -0.00845 -0.00061 N4A 3 0.964316 1.291299 0.076501 11.00000 0.02999 0.03006 = 0.02109 0.00064 -0.01272 -0.00569 O2A 4 1.000523 1.239344 0.026370 11.00000 0.04911 0.04105 = 0.01857 -0.00623 -0.01012 -0.00591 O3A 4 0.958400 1.385919 0.052344 11.00000 0.06830 0.02776 = 0.03351 0.00798 -0.02194 -0.00995 C20A 1 0.907521 1.133409 0.195048 11.00000 0.01396 0.02231 = 0.01772 -0.00743 -0.00804 0.00079 AFIX 43 H20A 2 0.915192 1.098995 0.154388 11.00000 -1.20000 AFIX 0 MOLE 2 PT2 5 0.804029 0.166826 0.815230 11.00000 0.01171 0.01906 = 0.01228 -0.00489 -0.00284 -0.00045 N1B 3 0.792771 0.046327 0.778286 11.00000 0.01223 0.01770 = 0.01521 -0.00467 -0.00245 0.00152 N2B 3 0.800969 0.306157 0.826296 11.00000 0.01232 0.02259 = 0.01855 -0.00927 -0.00530 0.00177 N3B 3 0.741541 0.252141 0.700400 11.00000 0.01145 0.01590 = 0.01124 -0.00568 -0.00237 -0.00038 C1B 1 0.887805 0.084556 0.918806 11.00000 0.02338 0.02429 = 0.01115 0.00269 -0.00877 -0.00590 AFIX 137 H1B1 2 0.976318 0.110889 0.911709 11.00000 -1.50000 H1B2 2 0.903316 0.011633 0.922406 11.00000 -1.50000 H1B3 2 0.823516 0.092124 0.971429 11.00000 -1.50000 AFIX 0 C2B 1 0.775273 -0.052074 0.826154 11.00000 0.01650 0.01902 = 0.01705 -0.00103 -0.00282 -0.00233 AFIX 43 H2B 2 0.769377 -0.071261 0.885824 11.00000 -1.20000 AFIX 0 C3B 1 0.765544 -0.126483 0.791349 11.00000 0.01517 0.01529 = 0.02772 -0.00197 -0.00343 -0.00146 AFIX 43 H3B 2 0.754382 -0.195768 0.826638 11.00000 -1.20000 AFIX 0 C4B 1 0.772180 -0.099242 0.705175 11.00000 0.01568 0.01656 = 0.02298 -0.00648 -0.00150 -0.00098 AFIX 43 H4B 2 0.769033 -0.149732 0.679801 11.00000 -1.20000 AFIX 0 C5B 1 0.783618 0.003901 0.655686 11.00000 0.01310 0.02003 = 0.01837 -0.00767 -0.00185 0.00049 AFIX 43 H5B 2 0.784266 0.024869 0.596594 11.00000 -1.20000 AFIX 0 C6B 1 0.794002 0.075366 0.693271 11.00000 0.01192 0.01773 = 0.01294 -0.00533 -0.00212 0.00105 C7B 1 0.812994 0.187507 0.643824 11.00000 0.01470 0.01632 = 0.01372 -0.00599 -0.00111 0.00169 AFIX 23 H7B1 2 0.913111 0.198412 0.623898 11.00000 -1.20000 H7B2 2 0.773335 0.207873 0.593008 11.00000 -1.20000 AFIX 0 C8B 1 0.800790 0.352811 0.674706 11.00000 0.01344 0.01830 = 0.01570 -0.00566 -0.00374 -0.00195 AFIX 23 H8B1 2 0.749267 0.406092 0.635936 11.00000 -1.20000 H8B2 2 0.899011 0.347452 0.643324 11.00000 -1.20000 AFIX 0 C9B 1 0.791747 0.384248 0.752952 11.00000 0.01219 0.02161 = 0.02071 -0.00921 -0.00416 -0.00190 C10B 1 0.781216 0.486073 0.749599 11.00000 0.01735 0.02362 = 0.03135 -0.01520 -0.00662 0.00129 AFIX 43 H10B 2 0.775233 0.539573 0.697873 11.00000 -1.20000 AFIX 0 C11B 1 0.779454 0.509539 0.822670 11.00000 0.02477 0.02714 = 0.04177 -0.02236 -0.01390 0.00600 AFIX 43 H11B 2 0.773258 0.579180 0.821333 11.00000 -1.20000 AFIX 0 C12B 1 0.786850 0.430061 0.897398 11.00000 0.02631 0.03944 = 0.03278 -0.02647 -0.01417 0.00930 AFIX 43 H12B 2 0.784940 0.444490 0.948150 11.00000 -1.20000 AFIX 0 C13B 1 0.797010 0.329804 0.897299 11.00000 0.01845 0.03533 = 0.02350 -0.01754 -0.00798 0.00360 AFIX 43 H13B 2 0.801377 0.275505 0.948835 11.00000 -1.20000 AFIX 0 C14B 1 0.588678 0.264192 0.704397 11.00000 0.01009 0.01789 = 0.01379 -0.00835 -0.00284 0.00052 AFIX 23 H14C 2 0.575308 0.288925 0.645301 11.00000 -1.20000 H14D 2 0.551329 0.195846 0.732960 11.00000 -1.20000 AFIX 0 C15B 1 0.507143 0.337247 0.751111 11.00000 0.01122 0.01389 = 0.01239 -0.00472 -0.00371 -0.00021 C16B 1 0.466827 0.439869 0.704074 11.00000 0.01328 0.01591 = 0.01631 -0.00420 -0.00466 -0.00038 O1B 4 0.502564 0.473624 0.620909 11.00000 0.02069 0.02345 = 0.01376 0.00065 -0.00448 0.00145 C17B 1 0.384510 0.504356 0.751462 11.00000 0.01927 0.01445 = 0.02490 -0.00603 -0.00728 0.00108 AFIX 43 H17B 2 0.353307 0.572000 0.721458 11.00000 -1.20000 AFIX 0 C18B 1 0.348697 0.471769 0.839411 11.00000 0.02096 0.01951 = 0.02434 -0.01427 -0.00824 0.00373 AFIX 43 H18B 2 0.295352 0.516783 0.869762 11.00000 -1.20000 AFIX 0 C19B 1 0.391712 0.371841 0.883399 11.00000 0.01733 0.02058 = 0.01361 -0.00848 -0.00606 0.00199 N4B 3 0.350128 0.333856 0.975302 11.00000 0.02604 0.03707 = 0.01403 -0.01326 -0.00604 0.00687 O2B 4 0.370589 0.240946 1.011806 11.00000 0.04729 0.03504 = 0.01591 -0.00407 -0.00579 0.00648 O3B 4 0.295806 0.395056 1.015184 11.00000 0.06008 0.05361 = 0.02617 -0.02810 -0.01637 0.02428 C20B 1 0.468473 0.304948 0.839456 11.00000 0.01216 0.01704 = 0.01439 -0.00647 -0.00423 0.00072 AFIX 43 H20B 2 0.494520 0.236398 0.870542 11.00000 -1.20000 AFIX 0 MOLE 0 O1W 4 0.947988 0.884780 0.507896 11.00000 0.04156 0.01979 = 0.02539 -0.00682 -0.01448 -0.00548 AFIX 3 H1WA 2 1.002437 0.908940 0.524494 11.00000 -1.50000 H1WB 2 0.909227 0.933517 0.474476 11.00000 -1.50000 AFIX 0 O2W 4 0.963219 0.454847 0.447173 11.00000 0.04883 0.04044 = 0.03735 -0.00665 -0.00829 -0.00815 AFIX 3 H2WA 2 0.886369 0.433066 0.477113 11.00000 -1.50000 H2WB 2 0.959429 0.511206 0.456213 11.00000 -1.50000 AFIX 0 O3W 4 0.680384 0.423616 0.481723 11.00000 0.04074 0.07531 = 0.02105 -0.01487 -0.01150 0.03147 AFIX 3 H3WA 2 0.626724 0.438676 0.523883 11.00000 -1.50000 H3WB 2 0.625054 0.454756 0.450573 11.00000 -1.50000 AFIX 0 O4W 4 0.407534 1.331142 0.444124 11.00000 0.10014 0.02331 = 0.05746 -0.00155 0.01449 -0.01804 AFIX 3 H4WA 2 0.453414 1.274723 0.460894 11.00000 -1.50000 H4WB 2 0.457144 1.377913 0.409274 11.00000 -1.50000 AFIX 0 PART 1 O5W 4 0.828269 0.701737 0.578712 21.00000 0.06283 0.02381 = 0.08866 -0.00690 0.01255 -0.00717 AFIX 3 H5WA 2 0.867009 0.756637 0.562952 21.00000 -1.50000 H5WB 2 0.877629 0.664848 0.549773 21.00000 -1.50000 AFIX 0 PART 2 O5W' 4 0.875188 0.704673 0.515206 -21.00000 0.05123 0.02344 = 0.05200 -0.00915 -0.03789 0.00341 AFIX 3 H5C' 2 0.910518 0.659533 0.491286 -21.00000 -1.50000 H5D' 2 0.881268 0.672033 0.565627 -21.00000 -1.50000 AFIX 0 PART 3 O6W 4 0.381384 0.792063 0.504723 31.00000 0.02163 0.03394 = 0.02357 -0.00904 -0.00002 0.00024 AFIX 3 H6WA 2 0.299057 0.816473 0.517733 31.00000 -1.50000 H6WB 2 0.389786 0.730153 0.534703 31.00000 -1.50000 AFIX 0 PART 4 O6W' 4 0.391224 0.839980 0.485084 -31.00000 0.02674 0.03194 = 0.01493 0.00420 0.00161 0.00589 AFIX 3 H6C' 2 0.381534 0.871800 0.435224 -31.00000 -1.50000 H6D' 2 0.312634 0.820310 0.513484 -31.00000 -1.50000 PART 0 AFIX 0 HKLF 4 REM b18192 in P-1 REM R1 = 0.0431 for 19644 Fo > 4sig(Fo) and 0.0816 for all 29065 data REM 581 parameters refined using 0 restraints END WGHT 0.0147 4.2866 REM Highest difference peak 2.355, deepest hole -3.233, 1-sigma level 0.225 Q1 1 0.8008 0.2136 0.7988 11.00000 0.05 2.35 Q2 1 0.8643 0.1661 0.8146 11.00000 0.05 2.28 Q3 1 0.5957 0.9658 0.1988 11.00000 0.05 2.24 Q4 1 0.6931 1.0192 0.2093 11.00000 0.05 2.11 Q5 1 0.7423 0.1711 0.8172 11.00000 0.05 1.91 Q6 1 0.8353 0.2191 0.8311 11.00000 0.05 1.71 Q7 1 0.7809 0.1127 0.8014 11.00000 0.05 1.66 Q8 1 0.7364 1.0082 0.1678 11.00000 0.05 1.61 Q9 1 0.7968 0.1835 0.8339 11.00000 0.05 1.60 Q10 1 0.7388 0.1163 0.8508 11.00000 0.05 1.60 Q11 1 0.6037 0.9109 0.2296 11.00000 0.05 1.60 Q12 1 0.6359 0.9128 0.1775 11.00000 0.05 1.59 Q13 1 0.8413 0.1492 0.8666 11.00000 0.05 1.53 Q14 1 0.7417 0.9538 0.1938 11.00000 0.05 1.45 Q15 1 0.7192 0.1388 0.8587 11.00000 0.05 1.39 Q16 1 0.6597 0.9925 0.2056 11.00000 0.05 1.26 Q17 1 0.7760 0.2578 0.8148 11.00000 0.05 1.22 Q18 1 0.7215 0.6990 0.2030 11.00000 0.05 1.20 Q19 1 0.6861 0.8763 0.1941 11.00000 0.05 1.15 Q20 1 0.8223 0.4526 0.8548 11.00000 0.05 1.13 Q21 1 0.8796 0.2021 0.7885 11.00000 0.05 1.12 Q22 1 0.9908 0.8950 0.5864 11.00000 0.05 1.11 Q23 1 0.3813 1.3405 0.4334 11.00000 0.05 1.10 Q24 1 0.9515 0.3717 0.4044 11.00000 0.05 1.08 Q25 1 0.6354 0.9790 0.1068 11.00000 0.05 1.08 Q26 1 0.7957 0.2585 0.8592 11.00000 0.05 1.08 Q27 1 0.9049 0.4335 0.9516 11.00000 0.05 1.08 Q28 1 0.6654 0.9273 0.2168 11.00000 0.05 1.08 Q29 1 0.5790 0.8869 0.1813 11.00000 0.05 1.08 Q30 1 0.4577 1.3295 0.4406 11.00000 0.05 1.07 Q31 1 0.6170 0.9721 0.2398 11.00000 0.05 1.05 Q32 1 0.8423 0.1077 0.7617 11.00000 0.05 1.04 Q33 1 0.7015 0.9085 0.1403 11.00000 0.05 1.02 Q34 1 0.8798 0.1550 0.7754 11.00000 0.05 1.02 Q35 1 0.7615 0.1713 0.8658 11.00000 0.05 1.01 Q36 1 0.6208 1.0277 0.2456 11.00000 0.05 0.99 Q37 1 0.7372 1.0394 0.2154 11.00000 0.05 0.99 Q38 1 0.9018 0.5975 0.8252 11.00000 0.05 0.98 Q39 1 0.7523 0.4395 0.8417 11.00000 0.05 0.98 Q40 1 0.8396 0.0778 0.8079 11.00000 0.05 0.98 Q41 1 0.6417 1.0605 0.1938 11.00000 0.05 0.97 Q42 1 0.6744 0.1023 0.8720 11.00000 0.05 0.96 Q43 1 0.8249 0.1596 0.7546 11.00000 0.05 0.96 Q44 1 0.6445 0.9999 0.1444 11.00000 0.05 0.95 Q45 1 0.6470 1.0534 0.1761 11.00000 0.05 0.94 Q46 1 0.9620 0.3847 0.4593 11.00000 0.05 0.94 Q47 1 0.7860 0.1294 0.8775 11.00000 0.05 0.93 Q48 1 0.7197 0.0904 0.8038 11.00000 0.05 0.93 Q49 1 0.4877 0.3802 0.7207 11.00000 0.05 0.91 Q50 1 0.7383 0.9455 0.1581 11.00000 0.05 0.91 Q51 1 0.6177 0.4707 0.5542 11.00000 0.05 0.90 Q52 1 0.6475 0.4112 0.4936 11.00000 0.05 0.90 Q53 1 0.7454 1.0640 0.1700 11.00000 0.05 0.89 Q54 1 0.7637 0.2255 0.8642 11.00000 0.05 0.88 Q55 1 0.4440 1.2170 0.3366 11.00000 0.05 0.86 Q56 1 0.5626 0.5000 0.5668 11.00000 0.05 0.86 Q57 1 0.8545 0.1047 0.8309 11.00000 0.05 0.86 Q58 1 0.9197 0.1324 0.9381 11.00000 0.05 0.85 Q59 1 0.7194 0.7468 0.4620 11.00000 0.05 0.84 Q60 1 0.5397 1.1007 0.2186 11.00000 0.05 0.84 Q61 1 0.6599 0.9489 0.2987 11.00000 0.05 0.84 Q62 1 0.8704 0.1005 0.8055 11.00000 0.05 0.84 Q63 1 0.5146 0.3184 0.7887 11.00000 0.05 0.84 Q64 1 0.6040 0.8512 0.2553 11.00000 0.05 0.84 Q65 1 0.7961 0.1899 0.8697 11.00000 0.05 0.84 Q66 1 0.9801 0.4742 0.4356 11.00000 0.05 0.84 Q67 1 0.8000 0.3647 0.4574 11.00000 0.05 0.84 Q68 1 0.5609 0.2727 0.6843 11.00000 0.05 0.84 Q69 1 0.7976 0.0674 0.7811 11.00000 0.05 0.84 Q70 1 0.8420 -0.0253 0.9040 11.00000 0.05 0.83 Q71 1 0.7986 0.0683 0.8938 11.00000 0.05 0.83 Q72 1 0.8241 0.7014 0.5541 11.00000 0.05 0.83 Q73 1 0.4153 0.3922 1.0451 11.00000 0.05 0.83 Q74 1 0.5453 1.2185 0.4202 11.00000 0.05 0.83 Q75 1 0.4198 0.5025 0.6511 11.00000 0.05 0.82 Q76 1 0.6206 1.1889 0.2171 11.00000 0.05 0.82 Q77 1 0.9030 0.0607 0.9152 11.00000 0.05 0.82 Q78 1 0.6943 0.9516 0.1413 11.00000 0.05 0.82 Q79 1 0.8882 0.0929 0.9412 11.00000 0.05 0.82 Q80 1 1.0619 0.6891 0.5436 11.00000 0.05 0.81 Q81 1 0.7389 0.6448 0.1922 11.00000 0.05 0.81 Q82 1 0.7650 -0.0467 0.6767 11.00000 0.05 0.80 Q83 1 0.5985 1.0299 0.1972 11.00000 0.05 0.80 Q84 1 0.8987 0.7031 0.4944 11.00000 0.05 0.80 Q85 1 0.9449 0.0178 0.5967 11.00000 0.05 0.80 Q86 1 0.6332 0.3508 0.8527 11.00000 0.05 0.79 Q87 1 0.5793 1.4390 0.0599 11.00000 0.05 0.79 Q88 1 0.6391 0.9889 -0.0040 11.00000 0.05 0.79 Q89 1 0.3819 0.1308 1.0617 11.00000 0.05 0.79 Q90 1 0.7735 0.0546 0.7350 11.00000 0.05 0.79 Q91 1 0.2010 0.8783 0.4735 11.00000 0.05 0.79 Q92 1 0.6849 0.8044 0.4844 11.00000 0.05 0.79 Q93 1 0.6208 0.2233 0.8811 11.00000 0.05 0.78 Q94 1 0.4206 0.4796 0.7116 11.00000 0.05 0.78 Q95 1 0.7624 -0.0088 0.8122 11.00000 0.05 0.78 Q96 1 0.4207 1.4391 0.4641 11.00000 0.05 0.78 Q97 1 0.7395 0.4202 0.4459 11.00000 0.05 0.78 Q98 1 0.8038 0.7200 0.3030 11.00000 0.05 0.78 Q99 1 0.8970 1.0948 0.2408 11.00000 0.05 0.78 Q100 1 0.9011 0.3697 0.5356 11.00000 0.05 0.77 Q101 1 0.9215 0.4105 0.4100 11.00000 0.05 0.77 Q102 1 0.7939 -0.0685 0.7955 11.00000 0.05 0.77 Q103 1 0.8226 0.5875 0.6449 11.00000 0.05 0.77 Q104 1 0.7871 0.2072 0.7562 11.00000 0.05 0.77 Q105 1 0.9975 0.3988 0.4053 11.00000 0.05 0.77 Q106 1 0.8893 1.2112 0.0438 11.00000 0.05 0.77 Q107 1 0.7773 0.4618 0.4561 11.00000 0.05 0.77 Q108 1 0.7063 0.9466 0.2499 11.00000 0.05 0.77 Q109 1 0.7992 1.0488 0.2152 11.00000 0.05 0.76 Q110 1 0.4736 1.2281 0.3828 11.00000 0.05 0.76 Q111 1 0.5616 1.2570 0.1571 11.00000 0.05 0.76 Q112 1 0.4763 0.4559 0.6041 11.00000 0.05 0.76 Q113 1 0.7981 0.4366 0.7635 11.00000 0.05 0.75 Q114 1 0.7228 0.6842 0.1500 11.00000 0.05 0.75 Q115 1 0.7934 0.4804 0.8877 11.00000 0.05 0.75 Q116 1 0.3996 1.0030 0.1595 11.00000 0.05 0.75 Q117 1 0.5361 0.3104 0.9766 11.00000 0.05 0.75 Q118 1 0.8223 1.0594 0.1713 11.00000 0.05 0.75 Q119 1 0.6752 0.1786 0.8840 11.00000 0.05 0.75 Q120 1 0.7637 0.8571 0.2961 11.00000 0.05 0.75 Q121 1 0.7433 0.4532 0.8888 11.00000 0.05 0.74 Q122 1 0.7964 0.0307 0.6870 11.00000 0.05 0.74 Q123 1 0.3672 1.0311 0.4098 11.00000 0.05 0.74 Q124 1 0.3476 0.4300 0.9852 11.00000 0.05 0.74 Q125 1 0.3853 0.8519 0.4654 11.00000 0.05 0.74 Q126 1 0.8034 0.5743 0.7300 11.00000 0.05 0.74 Q127 1 0.8023 0.1814 0.5621 11.00000 0.05 0.74 Q128 1 0.6328 0.4383 1.0272 11.00000 0.05 0.74 Q129 1 0.5235 0.1702 0.7612 11.00000 0.05 0.73 Q130 1 0.7646 0.0529 0.8313 11.00000 0.05 0.73 Q131 1 0.8160 0.0083 0.7896 11.00000 0.05 0.73 Q132 1 0.8013 0.0105 0.6168 11.00000 0.05 0.73 Q133 1 0.9580 1.2640 0.2355 11.00000 0.05 0.73 Q134 1 0.8741 -0.0669 0.7528 11.00000 0.05 0.72 Q135 1 0.5130 0.3758 0.5051 11.00000 0.05 0.72 Q136 1 0.6519 0.4675 0.9734 11.00000 0.05 0.72 Q137 1 0.6515 0.9766 0.2541 11.00000 0.05 0.72 Q138 1 0.8035 0.7171 0.1398 11.00000 0.05 0.72 Q139 1 0.6973 0.4781 0.4680 11.00000 0.05 0.72 Q140 1 0.8765 1.2811 0.1894 11.00000 0.05 0.72 Q141 1 0.8322 0.2804 0.8078 11.00000 0.05 0.72 Q142 1 0.5789 1.1661 0.2905 11.00000 0.05 0.72 Q143 1 0.8782 -0.1548 0.8045 11.00000 0.05 0.71 Q144 1 0.7983 0.6984 0.1811 11.00000 0.05 0.71 Q145 1 0.8441 0.0030 0.9384 11.00000 0.05 0.71 Q146 1 0.4553 0.3370 0.8615 11.00000 0.05 0.71 Q147 1 0.8452 0.1979 0.7522 11.00000 0.05 0.71 Q148 1 0.3981 0.3185 0.9830 11.00000 0.05 0.71 Q149 1 0.7573 0.8628 0.1894 11.00000 0.05 0.71 Q150 1 0.7277 0.0305 0.8236 11.00000 0.05 0.71 Q151 1 0.1640 0.3184 1.0087 11.00000 0.05 0.71 Q152 1 0.5796 0.9708 0.2899 11.00000 0.05 0.71 Q153 1 0.6949 0.1686 0.7905 11.00000 0.05 0.70 Q154 1 1.0174 0.8282 0.4798 11.00000 0.05 0.70 Q155 1 0.4968 0.2087 0.8802 11.00000 0.05 0.70 Q156 1 0.7836 0.4401 0.7367 11.00000 0.05 0.70 Q157 1 0.5231 1.3257 0.1951 11.00000 0.05 0.70 Q158 1 0.8160 0.7674 0.5254 11.00000 0.05 0.70 Q159 1 0.7145 0.3643 0.9216 11.00000 0.05 0.70 Q160 1 0.8971 0.0764 0.7637 11.00000 0.05 0.70 Q161 1 0.6948 1.2182 0.2367 11.00000 0.05 0.70 Q162 1 0.7378 0.8044 0.3226 11.00000 0.05 0.70 Q163 1 0.6142 0.5022 0.5436 11.00000 0.05 0.70 Q164 1 0.7279 0.8961 0.1949 11.00000 0.05 0.70 Q165 1 0.8367 -0.2288 0.7899 11.00000 0.05 0.70 Q166 1 0.8452 -0.0220 0.7896 11.00000 0.05 0.70 Q167 1 0.5625 0.9362 0.4282 11.00000 0.05 0.69 Q168 1 0.5241 1.2623 0.2723 11.00000 0.05 0.69 Q169 1 0.7848 0.5545 0.8088 11.00000 0.05 0.69 Q170 1 0.4001 1.3708 0.4145 11.00000 0.05 0.69 Q171 1 0.5222 0.9078 0.3565 11.00000 0.05 0.69 Q172 1 0.7782 0.6700 0.1472 11.00000 0.05 0.69 Q173 1 0.8449 1.3409 0.3974 11.00000 0.05 0.69 Q174 1 0.4203 1.3203 0.1248 11.00000 0.05 0.69 Q175 1 0.6396 0.4579 0.6750 11.00000 0.05 0.69 Q176 1 0.9598 0.7637 0.1225 11.00000 0.05 0.69 Q177 1 0.8395 0.2140 0.8803 11.00000 0.05 0.69 Q178 1 0.5777 1.0097 0.0733 11.00000 0.05 0.69 Q179 1 0.7581 0.4755 0.6317 11.00000 0.05 0.69 Q180 1 0.9854 0.1609 0.9583 11.00000 0.05 0.69 Q181 1 0.3478 0.4374 0.7208 11.00000 0.05 0.69 Q182 1 0.8478 0.6332 0.7977 11.00000 0.05 0.69 Q183 1 0.7969 0.0222 0.5634 11.00000 0.05 0.69 Q184 1 0.4607 0.1104 0.7410 11.00000 0.05 0.68 Q185 1 0.6750 0.9297 0.2530 11.00000 0.05 0.68 Q186 1 0.6664 -0.1730 0.8999 11.00000 0.05 0.68 Q187 1 0.7092 -0.1483 0.7128 11.00000 0.05 0.68 Q188 1 0.7012 0.2302 0.7617 11.00000 0.05 0.68 Q189 1 0.5772 1.1257 0.2454 11.00000 0.05 0.68 Q190 1 0.4422 0.1787 0.7584 11.00000 0.05 0.68 Q191 1 0.8284 0.3426 0.8009 11.00000 0.05 0.68 Q192 1 0.5634 1.1963 0.1579 11.00000 0.05 0.68 Q193 1 0.8468 1.2767 0.2605 11.00000 0.05 0.68 Q194 1 0.7193 1.2515 0.0931 11.00000 0.05 0.68 Q195 1 0.7794 0.9391 0.1305 11.00000 0.05 0.68 Q196 1 0.8180 0.5343 0.7704 11.00000 0.05 0.68 Q197 1 0.3765 0.4142 0.8598 11.00000 0.05 0.68 Q198 1 0.8933 0.3080 0.7772 11.00000 0.05 0.68 Q199 1 0.7772 0.9484 0.4139 11.00000 0.05 0.68 Q200 1 0.7194 0.8457 0.0961 11.00000 0.05 0.68 ; 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 Pt1 Pt 0.66375(2) 0.96393(2) 0.19673(2) 0.01475(2) Uani 1 1 d . . . . . N1A N 0.7524(2) 0.81930(18) 0.21630(15) 0.0155(4) Uani 1 1 d . . . . . N2A N 0.5852(2) 1.1035(2) 0.20478(18) 0.0218(5) Uani 1 1 d . . . . . N3A N 0.7097(2) 0.94561(17) 0.31471(14) 0.0138(4) Uani 1 1 d . . . . . C1A C 0.5974(3) 0.9748(2) 0.08977(17) 0.0190(5) Uani 1 1 d . . . . . H1A1 H 0.497852 0.965729 0.106066 0.029 Uiso 1 1 calc R U . . . H1A2 H 0.648366 0.921166 0.065147 0.029 Uiso 1 1 calc R U . . . H1A3 H 0.614425 1.042665 0.047343 0.029 Uiso 1 1 calc R U . . . C2A C 0.8095(3) 0.7685(2) 0.15865(18) 0.0188(5) Uani 1 1 d . . . . . H2A H 0.809219 0.802483 0.100136 0.023 Uiso 1 1 calc R U . . . C3A C 0.8683(3) 0.6687(2) 0.1825(2) 0.0220(6) Uani 1 1 d . . . . . H3A H 0.908318 0.634581 0.140777 0.026 Uiso 1 1 calc R U . . . C4A C 0.8684(3) 0.6188(2) 0.2675(2) 0.0220(6) Uani 1 1 d . . . . . H4A H 0.904955 0.549169 0.285329 0.026 Uiso 1 1 calc R U . . . C5A C 0.8141(3) 0.6721(2) 0.32686(19) 0.0195(5) Uani 1 1 d . . . . . H5A H 0.816160 0.640055 0.385329 0.023 Uiso 1 1 calc R U . . . C6A C 0.7574(3) 0.7722(2) 0.29913(18) 0.0167(5) Uani 1 1 d . . . . . C7A C 0.6915(3) 0.8338(2) 0.35995(17) 0.0171(5) Uani 1 1 d . . . . . H7A1 H 0.591402 0.823263 0.381907 0.021 Uiso 1 1 calc R U . . . H7A2 H 0.735223 0.809960 0.409288 0.021 Uiso 1 1 calc R U . . . C8A C 0.5996(3) 1.0139(2) 0.35298(19) 0.0193(5) Uani 1 1 d . . . . . H8A1 H 0.630643 1.031303 0.396307 0.023 Uiso 1 1 calc R U . . . H8A2 H 0.514085 0.977535 0.381893 0.023 Uiso 1 1 calc R U . . . C9A C 0.5693(3) 1.1111(2) 0.2844(2) 0.0219(6) Uani 1 1 d . . . . . C10A C 0.5222(3) 1.2033(3) 0.3015(3) 0.0311(7) Uani 1 1 d . . . . . H10A H 0.510223 1.207162 0.357396 0.037 Uiso 1 1 calc R U . . . C11A C 0.4928(4) 1.2896(3) 0.2364(3) 0.0361(9) Uani 1 1 d . . . . . H11A H 0.459275 1.353130 0.247224 0.043 Uiso 1 1 calc R U . . . C12A C 0.5128(4) 1.2821(3) 0.1556(3) 0.0386(10) Uani 1 1 d . . . . . H12A H 0.495185 1.341111 0.109937 0.046 Uiso 1 1 calc R U . . . C13A C 0.5589(3) 1.1882(2) 0.1413(2) 0.0280(7) Uani 1 1 d . . . . . H13A H 0.572124 1.183532 0.085475 0.034 Uiso 1 1 calc R U . . . C14A C 0.8535(3) 0.9668(2) 0.31144(18) 0.0154(5) Uani 1 1 d . . . . . H14A H 0.871585 0.935051 0.369280 0.018 Uiso 1 1 calc R U . . . H14B H 0.921669 0.933290 0.272579 0.018 Uiso 1 1 calc R U . . . C15A C 0.8761(3) 1.0796(2) 0.28150(17) 0.0146(4) Uani 1 1 d . . . . . C16A C 0.8697(3) 1.1302(2) 0.34302(18) 0.0166(5) Uani 1 1 d . . . . . O1A O 0.8440(2) 1.08238(17) 0.42484(13) 0.0223(4) Uani 1 1 d . . . . . C17A C 0.8910(3) 1.2372(2) 0.31118(19) 0.0192(5) Uani 1 1 d . . . . . H17A H 0.886411 1.272764 0.350582 0.023 Uiso 1 1 calc R U . . . C18A C 0.9180(3) 1.2903(2) 0.2251(2) 0.0211(5) Uani 1 1 d . . . . . H18A H 0.929836 1.361886 0.205293 0.025 Uiso 1 1 calc R U . . . C19A C 0.9278(3) 1.2372(2) 0.16738(18) 0.0196(5) Uani 1 1 d . . . . . N4A N 0.9643(3) 1.2913(2) 0.07650(17) 0.0275(6) Uani 1 1 d . . . . . O2A O 1.0005(3) 1.2393(2) 0.02637(15) 0.0363(6) Uani 1 1 d . . . . . O3A O 0.9584(3) 1.3859(2) 0.05234(18) 0.0450(7) Uani 1 1 d . . . . . C20A C 0.9075(3) 1.1334(2) 0.19505(17) 0.0171(5) Uani 1 1 d . . . . . H20A H 0.915192 1.098995 0.154388 0.020 Uiso 1 1 calc R U . . . Pt2 Pt 0.80403(2) 0.16683(2) 0.81523(2) 0.01445(2) Uani 1 1 d . . . . . N1B N 0.7928(2) 0.04633(18) 0.77829(14) 0.0157(4) Uani 1 1 d . . . . . N2B N 0.8010(2) 0.30616(19) 0.82630(15) 0.0171(4) Uani 1 1 d . . . . . N3B N 0.7415(2) 0.25214(17) 0.70040(13) 0.0126(4) Uani 1 1 d . . . . . C1B C 0.8878(3) 0.0846(2) 0.91881(17) 0.0203(5) Uani 1 1 d . . . . . H1B1 H 0.976318 0.110889 0.911709 0.030 Uiso 1 1 calc R U . . . H1B2 H 0.903316 0.011633 0.922406 0.030 Uiso 1 1 calc R U . . . H1B3 H 0.823516 0.092124 0.971429 0.030 Uiso 1 1 calc R U . . . C2B C 0.7753(3) -0.0521(2) 0.82615(18) 0.0189(5) Uani 1 1 d . . . . . H2B H 0.769377 -0.071261 0.885824 0.023 Uiso 1 1 calc R U . . . C3B C 0.7655(3) -0.1265(2) 0.7913(2) 0.0210(6) Uani 1 1 d . . . . . H3B H 0.754382 -0.195768 0.826638 0.025 Uiso 1 1 calc R U . . . C4B C 0.7722(3) -0.0992(2) 0.70517(19) 0.0190(5) Uani 1 1 d . . . . . H4B H 0.769033 -0.149732 0.679801 0.023 Uiso 1 1 calc R U . . . C5B C 0.7836(3) 0.0039(2) 0.65569(18) 0.0173(5) Uani 1 1 d . . . . . H5B H 0.784266 0.024869 0.596594 0.021 Uiso 1 1 calc R U . . . C6B C 0.7940(3) 0.0754(2) 0.69327(16) 0.0145(4) Uani 1 1 d . . . . . C7B C 0.8130(3) 0.1875(2) 0.64382(16) 0.0154(5) Uani 1 1 d . . . . . H7B1 H 0.913111 0.198412 0.623898 0.018 Uiso 1 1 calc R U . . . H7B2 H 0.773335 0.207873 0.593008 0.018 Uiso 1 1 calc R U . . . C8B C 0.8008(3) 0.3528(2) 0.67471(17) 0.0156(5) Uani 1 1 d . . . . . H8B1 H 0.749267 0.406092 0.635936 0.019 Uiso 1 1 calc R U . . . H8B2 H 0.899011 0.347452 0.643324 0.019 Uiso 1 1 calc R U . . . C9B C 0.7917(3) 0.3842(2) 0.75295(18) 0.0174(5) Uani 1 1 d . . . . . C10B C 0.7812(3) 0.4861(2) 0.7496(2) 0.0225(6) Uani 1 1 d . . . . . H10B H 0.775233 0.539573 0.697873 0.027 Uiso 1 1 calc R U . . . C11B C 0.7795(3) 0.5095(3) 0.8227(2) 0.0279(7) Uani 1 1 d . . . . . H11B H 0.773258 0.579180 0.821333 0.033 Uiso 1 1 calc R U . . . C12B C 0.7868(3) 0.4301(3) 0.8974(2) 0.0288(7) Uani 1 1 d . . . . . H12B H 0.784940 0.444490 0.948150 0.035 Uiso 1 1 calc R U . . . C13B C 0.7970(3) 0.3298(3) 0.8973(2) 0.0236(6) Uani 1 1 d . . . . . H13B H 0.801377 0.275505 0.948835 0.028 Uiso 1 1 calc R U . . . C14B C 0.5887(2) 0.2642(2) 0.70440(16) 0.0132(4) Uani 1 1 d . . . . . H14C H 0.575308 0.288925 0.645301 0.016 Uiso 1 1 calc R U . . . H14D H 0.551329 0.195846 0.732960 0.016 Uiso 1 1 calc R U . . . C15B C 0.5071(2) 0.3372(2) 0.75111(15) 0.0122(4) Uani 1 1 d . . . . . C16B C 0.4668(3) 0.4399(2) 0.70407(17) 0.0152(5) Uani 1 1 d . . . . . O1B O 0.5026(2) 0.47362(17) 0.62091(13) 0.0213(4) Uani 1 1 d . . . . . C17B C 0.3845(3) 0.5044(2) 0.75146(19) 0.0194(5) Uani 1 1 d . . . . . H17B H 0.353307 0.572000 0.721458 0.023 Uiso 1 1 calc R U . . . C18B C 0.3487(3) 0.4718(2) 0.83941(19) 0.0197(5) Uani 1 1 d . . . . . H18B H 0.295352 0.516783 0.869762 0.024 Uiso 1 1 calc R U . . . C19B C 0.3917(3) 0.3718(2) 0.88340(17) 0.0163(5) Uani 1 1 d . . . . . N4B N 0.3501(3) 0.3339(2) 0.97530(16) 0.0252(5) Uani 1 1 d . . . . . O2B O 0.3706(3) 0.2409(2) 1.01181(15) 0.0354(6) Uani 1 1 d . . . . . O3B O 0.2958(3) 0.3951(2) 1.01518(17) 0.0448(7) Uani 1 1 d . . . . . C20B C 0.4685(3) 0.3049(2) 0.83946(16) 0.0141(4) Uani 1 1 d . . . . . H20B H 0.494520 0.236398 0.870542 0.017 Uiso 1 1 calc R U . . . O1W O 0.9480(3) 0.88478(17) 0.50790(14) 0.0272(5) Uani 1 1 d . . . . . H1WA H 1.002437 0.908940 0.524494 0.041 Uiso 1 1 d R U . . . H1WB H 0.909227 0.933517 0.474476 0.041 Uiso 1 1 d R U . . . O2W O 0.9632(3) 0.4548(2) 0.44717(18) 0.0435(7) Uani 1 1 d . . . . . H2WA H 0.886369 0.433066 0.477113 0.065 Uiso 1 1 d R U . . . H2WB H 0.959429 0.511206 0.456213 0.065 Uiso 1 1 d R U . . . O3W O 0.6804(3) 0.4236(3) 0.48172(16) 0.0494(8) Uani 1 1 d . . . . . H3WA H 0.626724 0.438676 0.523883 0.074 Uiso 1 1 d R U . . . H3WB H 0.625054 0.454756 0.450573 0.074 Uiso 1 1 d R U . . . O4W O 0.4075(4) 1.3311(2) 0.4441(2) 0.0686(11) Uani 1 1 d . . . . . H4WA H 0.453414 1.274723 0.460894 0.103 Uiso 1 1 d R U . . . H4WB H 0.457144 1.377913 0.409274 0.103 Uiso 1 1 d R U . . . O5W O 0.8283(5) 0.7017(3) 0.5787(5) 0.067(2) Uani 0.744(13) 1 d . . P A 1 H5WA H 0.867009 0.756637 0.562952 0.101 Uiso 0.744(13) 1 d R U P A 1 H5WB H 0.877629 0.664848 0.549773 0.101 Uiso 0.744(13) 1 d R U P A 1 O5W' O 0.8752(15) 0.7047(8) 0.5152(10) 0.038(5) Uani 0.256(13) 1 d . . P A 2 H5C' H 0.910518 0.659533 0.491286 0.057 Uiso 0.256(13) 1 d R U P A 2 H5D' H 0.881268 0.672033 0.565627 0.057 Uiso 0.256(13) 1 d R U P A 2 O6W O 0.3814(5) 0.7921(10) 0.5047(6) 0.0278(18) Uani 0.55(2) 1 d . . P B 3 H6WA H 0.299057 0.816473 0.517733 0.042 Uiso 0.55(2) 1 d R U P B 3 H6WB H 0.389786 0.730153 0.534703 0.042 Uiso 0.55(2) 1 d R U P B 3 O6W' O 0.3912(7) 0.8400(11) 0.4851(5) 0.030(2) Uani 0.45(2) 1 d . . P B 4 H6C' H 0.381534 0.871800 0.435224 0.045 Uiso 0.45(2) 1 d R U P B 4 H6D' H 0.312634 0.820310 0.513484 0.045 Uiso 0.45(2) 1 d R U P B 4 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 Pt1 0.01175(4) 0.01493(5) 0.01704(5) -0.00318(3) -0.00455(3) -0.00159(3) N1A 0.0124(9) 0.0174(11) 0.0167(10) -0.0046(8) -0.0038(7) -0.0021(8) N2A 0.0134(10) 0.0184(12) 0.0347(14) -0.0059(10) -0.0100(9) -0.0020(9) N3A 0.0109(8) 0.0147(10) 0.0164(10) -0.0061(8) -0.0032(7) 0.0000(7) C1A 0.0209(12) 0.0219(13) 0.0145(11) -0.0036(9) -0.0082(9) -0.0001(10) C2A 0.0148(11) 0.0260(14) 0.0195(12) -0.0127(10) -0.0033(9) -0.0018(10) C3A 0.0121(11) 0.0272(15) 0.0333(16) -0.0191(13) -0.0045(10) 0.0001(10) C4A 0.0151(12) 0.0186(13) 0.0334(16) -0.0110(11) -0.0046(11) 0.0001(10) C5A 0.0185(12) 0.0158(12) 0.0240(13) -0.0041(10) -0.0073(10) -0.0014(10) C6A 0.0137(11) 0.0156(12) 0.0204(12) -0.0050(9) -0.0040(9) -0.0018(9) C7A 0.0186(12) 0.0182(12) 0.0144(11) -0.0049(9) -0.0025(9) -0.0040(10) C8A 0.0140(11) 0.0207(13) 0.0251(13) -0.0124(11) -0.0014(9) -0.0005(10) C9A 0.0114(11) 0.0209(14) 0.0381(16) -0.0139(12) -0.0088(11) 0.0010(10) C10A 0.0200(14) 0.0272(17) 0.056(2) -0.0224(16) -0.0175(14) 0.0051(12) C11A 0.0270(16) 0.0195(15) 0.074(3) -0.0209(17) -0.0279(17) 0.0066(12) C12A 0.0306(17) 0.0189(16) 0.070(3) -0.0032(16) -0.0309(18) -0.0016(13) C13A 0.0228(14) 0.0206(15) 0.0410(19) -0.0020(13) -0.0183(13) -0.0009(11) C14A 0.0112(10) 0.0171(12) 0.0208(12) -0.0088(9) -0.0056(8) -0.0002(9) C15A 0.0122(10) 0.0142(11) 0.0189(11) -0.0066(9) -0.0056(8) 0.0016(8) C16A 0.0141(11) 0.0179(12) 0.0189(12) -0.0079(9) -0.0043(9) 0.0008(9) O1A 0.0297(11) 0.0218(10) 0.0157(9) -0.0071(8) -0.0020(8) -0.0054(9) C17A 0.0210(12) 0.0168(12) 0.0227(13) -0.0098(10) -0.0067(10) 0.0013(10) C18A 0.0228(13) 0.0137(12) 0.0263(14) -0.0025(10) -0.0105(11) 0.0001(10) C19A 0.0167(11) 0.0208(13) 0.0198(12) -0.0016(10) -0.0084(9) -0.0006(10) N4A 0.0300(14) 0.0301(15) 0.0211(12) 0.0006(10) -0.0127(10) -0.0057(11) O2A 0.0491(16) 0.0410(15) 0.0186(11) -0.0062(10) -0.0101(10) -0.0059(12) O3A 0.068(2) 0.0278(14) 0.0335(15) 0.0080(11) -0.0219(13) -0.0100(13) C20A 0.0140(11) 0.0223(13) 0.0177(12) -0.0074(10) -0.0080(9) 0.0008(9) Pt2 0.01171(4) 0.01906(5) 0.01228(4) -0.00489(3) -0.00284(3) -0.00045(3) N1B 0.0122(9) 0.0177(11) 0.0152(10) -0.0047(8) -0.0025(7) 0.0015(8) N2B 0.0123(9) 0.0226(12) 0.0185(10) -0.0093(9) -0.0053(8) 0.0018(8) N3B 0.0114(8) 0.0159(10) 0.0112(9) -0.0057(7) -0.0024(7) -0.0004(7) C1B 0.0234(13) 0.0243(14) 0.0111(11) 0.0027(9) -0.0088(9) -0.0059(11) C2B 0.0165(11) 0.0190(13) 0.0170(12) -0.0010(9) -0.0028(9) -0.0023(10) C3B 0.0152(11) 0.0153(12) 0.0277(14) -0.0020(10) -0.0034(10) -0.0015(10) C4B 0.0157(11) 0.0166(12) 0.0230(13) -0.0065(10) -0.0015(9) -0.0010(10) C5B 0.0131(10) 0.0200(13) 0.0184(12) -0.0077(10) -0.0018(9) 0.0005(9) C6B 0.0119(10) 0.0177(12) 0.0129(10) -0.0053(9) -0.0021(8) 0.0011(9) C7B 0.0147(11) 0.0163(12) 0.0137(10) -0.0060(9) -0.0011(8) 0.0017(9) C8B 0.0134(10) 0.0183(12) 0.0157(11) -0.0057(9) -0.0037(8) -0.0020(9) C9B 0.0122(10) 0.0216(13) 0.0207(12) -0.0092(10) -0.0042(9) -0.0019(9) C10B 0.0173(12) 0.0236(15) 0.0313(15) -0.0152(12) -0.0066(11) 0.0013(11) C11B 0.0248(15) 0.0271(16) 0.0418(19) -0.0224(14) -0.0139(13) 0.0060(12) C12B 0.0263(15) 0.0394(19) 0.0328(17) -0.0265(15) -0.0142(13) 0.0093(14) C13B 0.0185(12) 0.0353(17) 0.0235(14) -0.0175(12) -0.0080(10) 0.0036(12) C14B 0.0101(9) 0.0179(12) 0.0138(10) -0.0084(9) -0.0028(8) 0.0005(8) C15B 0.0112(9) 0.0139(11) 0.0124(10) -0.0047(8) -0.0037(8) -0.0002(8) C16B 0.0133(10) 0.0159(12) 0.0163(11) -0.0042(9) -0.0047(8) -0.0004(9) O1B 0.0207(10) 0.0235(11) 0.0138(9) 0.0006(7) -0.0045(7) 0.0015(8) C17B 0.0193(12) 0.0144(12) 0.0249(14) -0.0060(10) -0.0073(10) 0.0011(10) C18B 0.0210(12) 0.0195(13) 0.0243(13) -0.0143(11) -0.0082(10) 0.0037(10) C19B 0.0173(11) 0.0206(13) 0.0136(11) -0.0085(9) -0.0061(9) 0.0020(10) N4B 0.0260(13) 0.0371(16) 0.0140(11) -0.0133(10) -0.0060(9) 0.0069(11) O2B 0.0473(16) 0.0350(14) 0.0159(10) -0.0041(9) -0.0058(10) 0.0065(12) O3B 0.0601(19) 0.0536(18) 0.0262(13) -0.0281(13) -0.0164(12) 0.0243(15) C20B 0.0122(10) 0.0170(12) 0.0144(10) -0.0065(9) -0.0042(8) 0.0007(9) O1W 0.0416(14) 0.0198(11) 0.0254(11) -0.0068(8) -0.0145(10) -0.0055(10) O2W 0.0488(17) 0.0404(16) 0.0374(16) -0.0066(12) -0.0083(13) -0.0081(13) O3W 0.0407(15) 0.075(2) 0.0210(12) -0.0149(13) -0.0115(11) 0.0315(15) O4W 0.100(3) 0.0233(15) 0.057(2) -0.0016(14) 0.0145(19) -0.0180(17) O5W 0.063(3) 0.024(2) 0.089(5) -0.007(2) 0.013(3) -0.007(2) O5W' 0.051(8) 0.023(5) 0.052(10) -0.009(5) -0.038(7) 0.003(5) O6W 0.022(2) 0.034(5) 0.024(3) -0.009(3) 0.0000(18) 0.000(2) O6W' 0.027(3) 0.032(6) 0.015(2) 0.004(3) 0.002(2) 0.006(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' 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' 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 N2A Pt1 N1A 165.95(10) . . N2A Pt1 C1A 96.97(11) . . N1A Pt1 C1A 96.96(11) . . N2A Pt1 N3A 83.11(10) . . N1A Pt1 N3A 82.84(9) . . C1A Pt1 N3A 173.38(10) . . C2A N1A C6A 119.0(3) . . C2A N1A Pt1 128.8(2) . . C6A N1A Pt1 112.07(19) . . C13A N2A C9A 119.1(3) . . C13A N2A Pt1 127.9(3) . . C9A N2A Pt1 112.8(2) . . C8A N3A C7A 112.8(2) . . C8A N3A C14A 112.5(2) . . C7A N3A C14A 108.9(2) . . C8A N3A Pt1 103.81(16) . . C7A N3A Pt1 101.28(16) . . C14A N3A Pt1 117.02(16) . . Pt1 C1A H1A1 109.5 . . Pt1 C1A H1A2 109.5 . . H1A1 C1A H1A2 109.5 . . Pt1 C1A H1A3 109.5 . . H1A1 C1A H1A3 109.5 . . H1A2 C1A H1A3 109.5 . . N1A C2A C3A 121.8(3) . . N1A C2A H2A 119.1 . . C3A C2A H2A 119.1 . . C2A C3A C4A 119.3(3) . . C2A C3A H3A 120.3 . . C4A C3A H3A 120.3 . . C3A C4A C5A 119.2(3) . . C3A C4A H4A 120.4 . . C5A C4A H4A 120.4 . . C6A C5A C4A 118.8(3) . . C6A C5A H5A 120.6 . . C4A C5A H5A 120.6 . . N1A C6A C5A 121.7(3) . . N1A C6A C7A 116.0(2) . . C5A C6A C7A 122.2(3) . . N3A C7A C6A 110.0(2) . . N3A C7A H7A1 109.7 . . C6A C7A H7A1 109.7 . . N3A C7A H7A2 109.7 . . C6A C7A H7A2 109.7 . . H7A1 C7A H7A2 108.2 . . N3A C8A C9A 110.1(2) . . N3A C8A H8A1 109.6 . . C9A C8A H8A1 109.6 . . N3A C8A H8A2 109.6 . . C9A C8A H8A2 109.6 . . H8A1 C8A H8A2 108.2 . . N2A C9A C10A 121.3(3) . . N2A C9A C8A 116.8(3) . . C10A C9A C8A 121.9(3) . . C11A C10A C9A 119.4(4) . . C11A C10A H10A 120.3 . . C9A C10A H10A 120.3 . . C12A C11A C10A 119.1(3) . . C12A C11A H11A 120.5 . . C10A C11A H11A 120.5 . . C11A C12A C13A 119.8(3) . . C11A C12A H12A 120.1 . . C13A C12A H12A 120.1 . . N2A C13A C12A 121.4(4) . . N2A C13A H13A 119.3 . . C12A C13A H13A 119.3 . . C15A C14A N3A 113.9(2) . . C15A C14A H14A 108.8 . . N3A C14A H14A 108.8 . . C15A C14A H14B 108.8 . . N3A C14A H14B 108.8 . . H14A C14A H14B 107.7 . . C20A C15A C16A 120.0(3) . . C20A C15A C14A 120.3(2) . . C16A C15A C14A 119.7(2) . . O1A C16A C17A 120.3(3) . . O1A C16A C15A 122.3(3) . . C17A C16A C15A 117.3(2) . . C18A C17A C16A 121.9(3) . . C18A C17A H17A 119.1 . . C16A C17A H17A 119.1 . . C17A C18A C19A 118.9(3) . . C17A C18A H18A 120.6 . . C19A C18A H18A 120.6 . . C20A C19A C18A 121.5(3) . . C20A C19A N4A 119.4(3) . . C18A C19A N4A 119.1(3) . . O3A N4A O2A 123.1(3) . . O3A N4A C19A 118.8(3) . . O2A N4A C19A 118.1(3) . . C15A C20A C19A 120.4(3) . . C15A C20A H20A 119.8 . . C19A C20A H20A 119.8 . . N2B Pt2 N1B 166.30(9) . . N2B Pt2 C1B 96.81(11) . . N1B Pt2 C1B 96.81(11) . . N2B Pt2 N3B 83.42(9) . . N1B Pt2 N3B 82.88(9) . . C1B Pt2 N3B 173.49(10) . . C2B N1B C6B 119.1(3) . . C2B N1B Pt2 128.9(2) . . C6B N1B Pt2 111.84(18) . . C13B N2B C9B 118.8(3) . . C13B N2B Pt2 128.0(2) . . C9B N2B Pt2 113.10(19) . . C8B N3B C7B 113.6(2) . . C8B N3B C14B 112.4(2) . . C7B N3B C14B 108.66(19) . . C8B N3B Pt2 103.74(15) . . C7B N3B Pt2 101.16(16) . . C14B N3B Pt2 116.91(15) . . Pt2 C1B H1B1 109.5 . . Pt2 C1B H1B2 109.5 . . H1B1 C1B H1B2 109.5 . . Pt2 C1B H1B3 109.5 . . H1B1 C1B H1B3 109.5 . . H1B2 C1B H1B3 109.5 . . N1B C2B C3B 122.1(3) . . N1B C2B H2B 119.0 . . C3B C2B H2B 119.0 . . C4B C3B C2B 119.4(3) . . C4B C3B H3B 120.3 . . C2B C3B H3B 120.3 . . C3B C4B C5B 118.8(3) . . C3B C4B H4B 120.6 . . C5B C4B H4B 120.6 . . C6B C5B C4B 119.6(3) . . C6B C5B H5B 120.2 . . C4B C5B H5B 120.2 . . N1B C6B C5B 120.8(3) . . N1B C6B C7B 116.0(2) . . C5B C6B C7B 123.1(2) . . N3B C7B C6B 109.4(2) . . N3B C7B H7B1 109.8 . . C6B C7B H7B1 109.8 . . N3B C7B H7B2 109.8 . . C6B C7B H7B2 109.8 . . H7B1 C7B H7B2 108.2 . . N3B C8B C9B 110.5(2) . . N3B C8B H8B1 109.5 . . C9B C8B H8B1 109.5 . . N3B C8B H8B2 109.5 . . C9B C8B H8B2 109.5 . . H8B1 C8B H8B2 108.1 . . N2B C9B C10B 121.4(3) . . N2B C9B C8B 116.3(2) . . C10B C9B C8B 122.2(3) . . C9B C10B C11B 119.3(3) . . C9B C10B H10B 120.3 . . C11B C10B H10B 120.3 . . C12B C11B C10B 119.1(3) . . C12B C11B H11B 120.4 . . C10B C11B H11B 120.4 . . C13B C12B C11B 119.2(3) . . C13B C12B H12B 120.4 . . C11B C12B H12B 120.4 . . N2B C13B C12B 122.2(3) . . N2B C13B H13B 118.9 . . C12B C13B H13B 118.9 . . C15B C14B N3B 113.9(2) . . C15B C14B H14C 108.8 . . N3B C14B H14C 108.8 . . C15B C14B H14D 108.8 . . N3B C14B H14D 108.8 . . H14C C14B H14D 107.7 . . C20B C15B C16B 119.9(2) . . C20B C15B C14B 120.2(2) . . C16B C15B C14B 119.9(2) . . O1B C16B C17B 120.7(2) . . O1B C16B C15B 121.8(2) . . C17B C16B C15B 117.5(2) . . C18B C17B C16B 122.0(3) . . C18B C17B H17B 119.0 . . C16B C17B H17B 119.0 . . C17B C18B C19B 119.1(3) . . C17B C18B H18B 120.5 . . C19B C18B H18B 120.5 . . C20B C19B C18B 120.9(2) . . C20B C19B N4B 118.7(3) . . C18B C19B N4B 120.3(3) . . O3B N4B O2B 122.0(3) . . O3B N4B C19B 119.0(3) . . O2B N4B C19B 118.9(3) . . C15B C20B C19B 120.7(2) . . C15B C20B H20B 119.7 . . C19B C20B H20B 119.7 . . H1WA O1W H1WB 108.7 . . H2WA O2W H2WB 101.8 . . H3WA O3W H3WB 91.2 . . H4WA O4W H4WB 113.1 . . H5WA O5W H5WB 106.8 . . H5C' O5W' H5D' 100.2 . . H6WA O6W H6WB 109.9 . . H6C' O6W' H6D' 105.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 N2A 1.999(3) . Pt1 N1A 2.009(2) . Pt1 C1A 2.066(3) . Pt1 N3A 2.116(2) . N1A C2A 1.351(4) . N1A C6A 1.354(4) . N2A C13A 1.346(4) . N2A C9A 1.365(4) . N3A C8A 1.492(4) . N3A C7A 1.494(4) . N3A C14A 1.506(3) . C1A H1A1 0.9800 . C1A H1A2 0.9800 . C1A H1A3 0.9800 . C2A C3A 1.380(4) . C2A H2A 0.9500 . C3A C4A 1.381(5) . C3A H3A 0.9500 . C4A C5A 1.395(4) . C4A H4A 0.9500 . C5A C6A 1.382(4) . C5A H5A 0.9500 . C6A C7A 1.514(4) . C7A H7A1 0.9900 . C7A H7A2 0.9900 . C8A C9A 1.505(4) . C8A H8A1 0.9900 . C8A H8A2 0.9900 . C9A C10A 1.385(5) . C10A C11A 1.382(5) . C10A H10A 0.9500 . C11A C12A 1.377(6) . C11A H11A 0.9500 . C12A C13A 1.388(5) . C12A H12A 0.9500 . C13A H13A 0.9500 . C14A C15A 1.506(4) . C14A H14A 0.9900 . C14A H14B 0.9900 . C15A C20A 1.382(4) . C15A C16A 1.435(4) . C16A O1A 1.300(3) . C16A C17A 1.425(4) . C17A C18A 1.374(4) . C17A H17A 0.9500 . C18A C19A 1.395(4) . C18A H18A 0.9500 . C19A C20A 1.385(4) . C19A N4A 1.447(4) . N4A O3A 1.230(4) . N4A O2A 1.245(4) . C20A H20A 0.9500 . Pt2 N2B 1.999(3) . Pt2 N1B 2.007(2) . Pt2 C1B 2.066(3) . Pt2 N3B 2.120(2) . N1B C2B 1.342(4) . N1B C6B 1.367(3) . N2B C13B 1.351(4) . N2B C9B 1.363(4) . N3B C8B 1.488(3) . N3B C7B 1.500(3) . N3B C14B 1.504(3) . C1B H1B1 0.9800 . C1B H1B2 0.9800 . C1B H1B3 0.9800 . C2B C3B 1.384(4) . C2B H2B 0.9500 . C3B C4B 1.376(4) . C3B H3B 0.9500 . C4B C5B 1.396(4) . C4B H4B 0.9500 . C5B C6B 1.384(4) . C5B H5B 0.9500 . C6B C7B 1.511(4) . C7B H7B1 0.9900 . C7B H7B2 0.9900 . C8B C9B 1.519(4) . C8B H8B1 0.9900 . C8B H8B2 0.9900 . C9B C10B 1.381(4) . C10B C11B 1.390(5) . C10B H10B 0.9500 . C11B C12B 1.384(5) . C11B H11B 0.9500 . C12B C13B 1.377(5) . C12B H12B 0.9500 . C13B H13B 0.9500 . C14B C15B 1.500(4) . C14B H14C 0.9900 . C14B H14D 0.9900 . C15B C20B 1.381(3) . C15B C16B 1.428(4) . C16B O1B 1.301(3) . C16B C17B 1.421(4) . C17B C18B 1.374(4) . C17B H17B 0.9500 . C18B C19B 1.392(4) . C18B H18B 0.9500 . C19B C20B 1.392(4) . C19B N4B 1.439(4) . N4B O3B 1.232(4) . N4B O2B 1.234(4) . C20B H20B 0.9500 . O1W H1WA 0.8399 . O1W H1WB 0.8401 . O2W H2WA 0.8400 . O2W H2WB 0.8400 . O3W H3WA 0.8400 . O3W H3WB 0.8400 . O4W H4WA 0.8399 . O4W H4WB 0.8400 . O5W H5WA 0.8401 . O5W H5WB 0.8399 . O5W' H5C' 0.8401 . O5W' H5D' 0.8399 . O6W H6WA 0.8400 . O6W H6WB 0.8400 . O6W' H6C' 0.8401 . O6W' H6D' 0.8400 . 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 C2A H2A O2A 0.95 2.62 3.242(4) 123.1 2_775 C7A H7A1 O6W 0.99 2.51 3.401(7) 149.5 . C7A H7A1 O6W' 0.99 2.32 3.192(7) 146.2 . C7A H7A2 O5W' 0.99 2.51 3.467(11) 162.2 . C8A H8A1 O1A 0.99 2.58 3.422(4) 142.4 . C8A H8A2 O6W' 0.99 2.36 3.268(14) 152.1 . C10A H10A O4W 0.95 2.55 3.339(5) 140.0 . C13A H13A O2B 0.95 2.55 3.126(4) 119.1 1_564 C14A H14A O1W 0.99 2.53 3.504(4) 168.2 . C3B H3B O2B 0.95 2.60 3.204(4) 121.6 2_657 C5B H5B O6W' 0.95 2.65 3.327(9) 128.4 2_666 C7B H7B2 O6W 0.99 2.58 3.525(7) 159.8 2_666 C8B H8B1 O1B 0.99 2.55 3.381(4) 141.3 . C10B H10B O5W 0.95 2.48 3.384(6) 158.2 . C12B H12B O3B 0.95 2.46 3.150(4) 129.1 2_667 C13B H13B O2A 0.95 2.59 3.221(4) 124.4 1_546 O1W H1WA O1A 0.84 2.01 2.813(3) 161.0 2_776 O1W H1WB O1A 0.84 2.02 2.795(3) 153.9 . O2W H2WA O3W 0.84 2.08 2.819(4) 147.1 . O2W H2WB O2W 0.84 2.22 2.825(6) 129.1 2_766 O3W H3WA O1B 0.84 1.94 2.777(3) 179.8 . O3W H3WB O1B 0.84 1.93 2.773(3) 179.9 2_666 O4W H4WA O6W 0.84 1.90 2.641(10) 146.3 2_676 O4W H4WA O6W' 0.84 2.19 2.995(10) 161.3 2_676 O4W H4WB O1B 0.84 2.03 2.756(4) 144.8 2_676 O5W H5WA O1W 0.84 1.90 2.735(5) 169.7 . O5W H5WB O2W 0.84 2.10 2.815(6) 142.6 2_766 O5W' H5C' O2W 0.84 2.04 2.519(11) 115.7 2_766 O6W H6WA O1A 0.84 2.12 2.868(7) 148.4 2_676 O6W H6WB O3W 0.84 2.48 3.075(12) 128.6 2_666 O6W H6WB O4W 0.84 2.15 2.641(10) 117.1 2_676 O6W' H6D' O1A 0.84 2.18 2.721(7) 121.9 2_676 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 C6A N1A C2A C3A 2.3(4) . . . . Pt1 N1A C2A C3A 179.2(2) . . . . N1A C2A C3A C4A 0.3(4) . . . . C2A C3A C4A C5A -2.6(4) . . . . C3A C4A C5A C6A 2.3(4) . . . . C2A N1A C6A C5A -2.7(4) . . . . Pt1 N1A C6A C5A 179.9(2) . . . . C2A N1A C6A C7A 179.9(2) . . . . Pt1 N1A C6A C7A 2.5(3) . . . . C4A C5A C6A N1A 0.4(4) . . . . C4A C5A C6A C7A 177.6(2) . . . . C8A N3A C7A C6A 153.7(2) . . . . C14A N3A C7A C6A -80.6(3) . . . . Pt1 N3A C7A C6A 43.3(2) . . . . N1A C6A C7A N3A -33.4(3) . . . . C5A C6A C7A N3A 149.3(2) . . . . C7A N3A C8A C9A -147.0(2) . . . . C14A N3A C8A C9A 89.3(3) . . . . Pt1 N3A C8A C9A -38.2(2) . . . . C13A N2A C9A C10A 2.2(4) . . . . Pt1 N2A C9A C10A 177.0(2) . . . . C13A N2A C9A C8A 179.8(2) . . . . Pt1 N2A C9A C8A -5.4(3) . . . . N3A C8A C9A N2A 31.2(3) . . . . N3A C8A C9A C10A -151.3(3) . . . . N2A C9A C10A C11A -1.0(5) . . . . C8A C9A C10A C11A -178.4(3) . . . . C9A C10A C11A C12A -0.8(5) . . . . C10A C11A C12A C13A 1.5(5) . . . . C9A N2A C13A C12A -1.6(4) . . . . Pt1 N2A C13A C12A -175.5(2) . . . . C11A C12A C13A N2A -0.3(5) . . . . C8A N3A C14A C15A -43.8(3) . . . . C7A N3A C14A C15A -169.7(2) . . . . Pt1 N3A C14A C15A 76.3(2) . . . . N3A C14A C15A C20A -82.1(3) . . . . N3A C14A C15A C16A 100.1(3) . . . . C20A C15A C16A O1A -178.2(3) . . . . C14A C15A C16A O1A -0.4(4) . . . . C20A C15A C16A C17A 2.5(4) . . . . C14A C15A C16A C17A -179.6(2) . . . . O1A C16A C17A C18A -179.9(3) . . . . C15A C16A C17A C18A -0.6(4) . . . . C16A C17A C18A C19A -1.4(4) . . . . C17A C18A C19A C20A 1.6(4) . . . . C17A C18A C19A N4A -176.4(3) . . . . C20A C19A N4A O3A 167.4(3) . . . . C18A C19A N4A O3A -14.5(4) . . . . C20A C19A N4A O2A -12.7(4) . . . . C18A C19A N4A O2A 165.4(3) . . . . C16A C15A C20A C19A -2.4(4) . . . . C14A C15A C20A C19A 179.8(2) . . . . C18A C19A C20A C15A 0.3(4) . . . . N4A C19A C20A C15A 178.3(2) . . . . C6B N1B C2B C3B 3.4(4) . . . . Pt2 N1B C2B C3B 178.1(2) . . . . N1B C2B C3B C4B -0.8(4) . . . . C2B C3B C4B C5B -2.3(4) . . . . C3B C4B C5B C6B 2.8(4) . . . . C2B N1B C6B C5B -2.9(4) . . . . Pt2 N1B C6B C5B -178.4(2) . . . . C2B N1B C6B C7B 179.5(2) . . . . Pt2 N1B C6B C7B 4.0(3) . . . . C4B C5B C6B N1B -0.2(4) . . . . C4B C5B C6B C7B 177.2(2) . . . . C8B N3B C7B C6B 154.9(2) . . . . C14B N3B C7B C6B -79.2(3) . . . . Pt2 N3B C7B C6B 44.4(2) . . . . N1B C6B C7B N3B -35.1(3) . . . . C5B C6B C7B N3B 147.3(2) . . . . C7B N3B C8B C9B -146.5(2) . . . . C14B N3B C8B C9B 89.7(2) . . . . Pt2 N3B C8B C9B -37.6(2) . . . . C13B N2B C9B C10B 1.2(4) . . . . Pt2 N2B C9B C10B 176.7(2) . . . . C13B N2B C9B C8B 178.4(2) . . . . Pt2 N2B C9B C8B -6.2(3) . . . . N3B C8B C9B N2B 31.4(3) . . . . N3B C8B C9B C10B -151.5(2) . . . . N2B C9B C10B C11B -0.2(4) . . . . C8B C9B C10B C11B -177.2(3) . . . . C9B C10B C11B C12B -0.7(5) . . . . C10B C11B C12B C13B 0.6(5) . . . . C9B N2B C13B C12B -1.4(4) . . . . Pt2 N2B C13B C12B -176.0(2) . . . . C11B C12B C13B N2B 0.5(5) . . . . C8B N3B C14B C15B -46.9(3) . . . . C7B N3B C14B C15B -173.5(2) . . . . Pt2 N3B C14B C15B 72.9(2) . . . . N3B C14B C15B C20B -80.7(3) . . . . N3B C14B C15B C16B 100.6(3) . . . . C20B C15B C16B O1B 179.2(2) . . . . C14B C15B C16B O1B -2.2(4) . . . . C20B C15B C16B C17B -1.4(4) . . . . C14B C15B C16B C17B 177.3(2) . . . . O1B C16B C17B C18B -178.0(3) . . . . C15B C16B C17B C18B 2.5(4) . . . . C16B C17B C18B C19B -1.5(4) . . . . C17B C18B C19B C20B -0.8(4) . . . . C17B C18B C19B N4B -176.9(3) . . . . C20B C19B N4B O3B 172.0(3) . . . . C18B C19B N4B O3B -11.8(4) . . . . C20B C19B N4B O2B -7.7(4) . . . . C18B C19B N4B O2B 168.6(3) . . . . C16B C15B C20B C19B -0.7(4) . . . . C14B C15B C20B C19B -179.4(2) . . . . C18B C19B C20B C15B 1.9(4) . . . . N4B C19B C20B C15B 178.1(2) . . . .