#------------------------------------------------------------------------------ #$Date: 2024-05-22 04:53:43 +0300 (Wed, 22 May 2024) $ #$Revision: 291979 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023134.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023134 loop_ _publ_author_name 'Chi, Nguyen Thi Thanh' 'Van Thong, Pham' 'Thang, Nguyen Manh' 'Thao, Pham Ngoc' 'Van Meervelt, Luc' _publ_section_title ; Synthesis and crystal structures of three organoplatinum(II) complexes bearing natural arylolefin and quinoline derivatives ; _journal_coeditor_code PK2707 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024004572 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Pt (C13 H15 O4) (C9 H6 N O)]' _chemical_formula_moiety 'C22 H21 N O5 Pt, 0.47(O)' _chemical_formula_sum 'C22 H21 N O5.47 Pt' _chemical_formula_weight 582.49 _chemical_name_systematic '[4-Methoxy-5-(2-methoxy-2-oxoethoxy)-2-(prop-2-en-1-yl)phenyl](quinolin-8-olato)platinum(II)' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _cell_angle_alpha 90 _cell_angle_beta 105.714(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.1510(4) _cell_length_b 8.5584(2) _cell_length_c 18.2071(6) _cell_measurement_reflns_used 19506 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 29.0360 _cell_measurement_theta_min 2.9030 _cell_volume 1972.65(10) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2022) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2022) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2022) ; _computing_molecular_graphics ; Olex2 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; ShelXL (Sheldrick, 2015) ; _computing_structure_solution ; ShelXS (Sheldrick, 2008) ; _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9631 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 41833 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 26.369 _diffrn_reflns_theta_min 2.442 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 7.151 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.29972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2022) ; _exptl_crystal_colour 'light brown' _exptl_crystal_density_diffrn 1.961 _exptl_crystal_description plate _exptl_crystal_F_000 1127.2 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.903 _refine_diff_density_min -0.604 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 274 _refine_ls_number_reflns 4046 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.102 _refine_ls_R_factor_all 0.0256 _refine_ls_R_factor_gt 0.0212 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+6.3477P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.0543 _reflns_number_gt 3672 _reflns_number_total 4046 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; chi45.res created by SHELXL-2014/7 TITL CHI45 in P21/c #14 REM reset to P21/c #14 CELL 0.71073 13.151049 8.558358 18.207144 90 105.7135 90 ZERR 4 0.000376 0.000217 0.000569 0 0.0032 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Pt UNIT 88 84 4 22 4 L.S. 10 0 0 PLAN 5 BOND $H CONF fmap 2 53 acta 50 MORE -1 SHEL 999 0.8 REM REM REM WGHT 0.019100 6.347700 FVAR 2.24858 PT1 5 0.103210 0.485018 0.331322 11.00000 0.02183 0.01695 = 0.02025 -0.00315 0.00636 -0.00247 N2 3 -0.048698 0.460093 0.348364 11.00000 0.02544 0.02114 = 0.02209 0.00374 0.00341 -0.00118 C3 1 -0.126444 0.361024 0.318607 11.00000 0.02742 0.02113 = 0.03149 0.00187 0.00273 -0.00316 AFIX 43 H3 2 -0.119040 0.292625 0.280700 11.00000 -1.20000 AFIX 0 C4 1 -0.219311 0.355598 0.342164 11.00000 0.02450 0.02774 = 0.04416 0.00737 0.00225 -0.00730 AFIX 43 H4 2 -0.271979 0.283986 0.320248 11.00000 -1.20000 AFIX 0 C5 1 -0.232501 0.455783 0.397476 11.00000 0.02006 0.03074 = 0.04318 0.01307 0.00884 -0.00079 AFIX 43 H5 2 -0.293743 0.451656 0.413639 11.00000 -1.20000 AFIX 0 C6 1 -0.152518 0.565701 0.429966 11.00000 0.02294 0.02273 = 0.02970 0.01294 0.00796 0.00368 C7 1 -0.060465 0.563376 0.403466 11.00000 0.02204 0.01651 = 0.02313 0.00645 0.00582 0.00175 C8 1 -0.158662 0.675884 0.486125 11.00000 0.02521 0.02662 = 0.03193 0.01115 0.01443 0.00737 AFIX 43 H8 2 -0.217671 0.678322 0.504985 11.00000 -1.20000 AFIX 0 C9 1 -0.077569 0.779478 0.512932 11.00000 0.03340 0.02367 = 0.02595 0.00858 0.01386 0.01130 AFIX 43 H9 2 -0.082800 0.852501 0.549561 11.00000 -1.20000 AFIX 0 C10 1 0.013828 0.777875 0.486185 11.00000 0.02710 0.01669 = 0.02102 0.00278 0.00646 0.00152 AFIX 43 H10 2 0.067218 0.850415 0.504894 11.00000 -1.20000 AFIX 0 C11 1 0.024565 0.669627 0.432551 11.00000 0.02241 0.01567 = 0.02159 0.00554 0.00593 0.00311 O12 4 0.110718 0.661463 0.406941 11.00000 0.02134 0.01914 = 0.02170 -0.00196 0.00839 -0.00148 C13 1 0.249414 0.522233 0.323366 11.00000 0.02307 0.01854 = 0.02338 0.00075 0.00630 0.00233 C14 1 0.331731 0.583762 0.382033 11.00000 0.02862 0.02592 = 0.02595 -0.00681 0.01141 0.00033 AFIX 43 H14 2 0.319152 0.609571 0.428412 11.00000 -1.20000 AFIX 0 C15 1 0.431229 0.606796 0.372254 11.00000 0.02612 0.02814 = 0.02865 -0.00452 0.00738 0.00021 C16 1 0.452572 0.565290 0.303770 11.00000 0.02387 0.03107 = 0.02560 0.00399 0.01039 0.00908 C17 1 0.371681 0.500334 0.245382 11.00000 0.03480 0.04045 = 0.02784 -0.00706 0.01376 0.00747 AFIX 43 H17 2 0.385272 0.470774 0.199804 11.00000 -1.20000 AFIX 0 C18 1 0.270314 0.479429 0.254998 11.00000 0.03401 0.02621 = 0.02804 -0.00676 0.01199 0.00001 O19 4 0.517310 0.666455 0.427841 11.00000 0.02566 0.04206 = 0.03266 -0.00556 0.00930 -0.00127 C20 1 0.496272 0.712866 0.496649 11.00000 0.02957 0.03035 = 0.03005 -0.00478 0.00570 -0.00083 AFIX 23 H20A 2 0.562198 0.740391 0.533413 11.00000 -1.20000 H20B 2 0.465737 0.625607 0.517231 11.00000 -1.20000 AFIX 0 C21 1 0.421515 0.850740 0.485926 11.00000 0.02766 0.03344 = 0.03453 -0.00517 0.01085 -0.00854 O22 4 0.406515 0.944303 0.433728 11.00000 0.03909 0.03502 = 0.03837 0.00211 0.00915 -0.00600 O23 4 0.374765 0.857130 0.542804 11.00000 0.03898 0.03573 = 0.04863 -0.00017 0.02197 0.00067 C24 1 0.306855 0.989618 0.540054 11.00000 0.05569 0.04250 = 0.06541 0.00367 0.03203 0.00915 AFIX 137 H24A 2 0.257372 0.995809 0.490527 11.00000 -1.50000 H24B 2 0.348573 1.083241 0.549639 11.00000 -1.50000 H24C 2 0.269215 0.978388 0.578159 11.00000 -1.50000 AFIX 0 O25 4 0.553289 0.594545 0.299258 11.00000 0.02249 0.06129 = 0.03052 0.00083 0.01201 0.00520 C26 1 0.573070 0.567707 0.226595 11.00000 0.02659 0.08930 = 0.03453 0.00212 0.01706 0.01025 AFIX 137 H26A 2 0.526082 0.630825 0.188551 11.00000 -1.50000 H26B 2 0.561528 0.459406 0.213195 11.00000 -1.50000 H26C 2 0.644840 0.594927 0.229403 11.00000 -1.50000 AFIX 0 C27 1 0.177347 0.420544 0.192547 11.00000 0.03961 0.03537 = 0.03094 -0.00759 0.01070 -0.00418 AFIX 23 H27A 2 0.199832 0.335266 0.165528 11.00000 -1.20000 H27B 2 0.150640 0.503810 0.156313 11.00000 -1.20000 AFIX 0 C28 1 0.090461 0.364498 0.226714 11.00000 0.03960 0.03915 = 0.03082 -0.02159 0.01440 -0.01552 AFIX 13 H28 2 0.019445 0.358735 0.191571 11.00000 -1.20000 AFIX 0 C29 1 0.112436 0.257967 0.286667 11.00000 0.03604 0.02690 = 0.04556 -0.01666 0.01468 -0.00422 AFIX 93 H29A 2 0.180808 0.220426 0.306178 11.00000 -1.20000 H29B 2 0.058753 0.224293 0.307235 11.00000 -1.20000 AFIX 0 O30 4 0.177194 0.936906 0.361697 0.47376 0.04302 0.03278 = 0.05150 -0.00853 0.00757 0.00102 HKLF 4 REM CHI45 in P21/c #14 REM R1 = 0.0212 for 3672 Fo > 4sig(Fo) and 0.0256 for all 4046 data REM 274 parameters refined using 0 restraints END WGHT 0.0192 6.2701 REM Highest difference peak 0.903, deepest hole -0.604, 1-sigma level 0.110 Q1 1 0.1204 0.5269 0.3007 11.00000 0.05 0.90 Q2 1 0.3219 1.1054 0.4507 11.00000 0.05 0.84 Q3 1 0.3345 1.1195 0.4270 11.00000 0.05 0.84 Q4 1 0.4791 0.7994 0.3831 11.00000 0.05 0.80 Q5 1 0.3143 0.9748 0.4948 11.00000 0.05 0.79 REM The information below was added by Olex2. REM REM R1 = 0.0212 for 3672 Fo > 4sig(Fo) and 0.0256 for all 46587 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.90, deepest hole -0.60 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0256 REM R1_gt = 0.0212 REM wR_ref = 0.0543 REM GOOF = 1.102 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 46587 REM Reflections_gt = 3672 REM Parameters = n/a REM Hole = -0.60 REM Peak = 0.90 REM Flack = n/a ; _cod_data_source_file pk2707.cif _cod_data_source_block I _cod_database_code 2023134 _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt1 0.10321(2) 0.48502(2) 0.33132(2) 0.01955(6) Uani d 1 . . N N2 -0.0487(3) 0.4601(4) 0.34836(18) 0.0235(7) Uani d 1 . . C C3 -0.1264(3) 0.3610(5) 0.3186(2) 0.0277(9) Uani d 1 . . H H3 -0.1190 0.2926 0.2807 0.033 Uiso calc 1 . . C C4 -0.2193(3) 0.3556(5) 0.3422(3) 0.0335(10) Uani d 1 . . H H4 -0.2720 0.2840 0.3202 0.040 Uiso calc 1 . . C C5 -0.2325(3) 0.4558(5) 0.3975(3) 0.0313(9) Uani d 1 . . H H5 -0.2937 0.4517 0.4136 0.038 Uiso calc 1 . . C C6 -0.1525(3) 0.5657(5) 0.4300(2) 0.0250(8) Uani d 1 . . C C7 -0.0605(3) 0.5634(4) 0.4035(2) 0.0206(7) Uani d 1 . . C C8 -0.1587(3) 0.6759(5) 0.4861(2) 0.0266(9) Uani d 1 . . H H8 -0.2177 0.6783 0.5050 0.032 Uiso calc 1 . . C C9 -0.0776(3) 0.7795(5) 0.5129(2) 0.0265(9) Uani d 1 . . H H9 -0.0828 0.8525 0.5496 0.032 Uiso calc 1 . . C C10 0.0138(3) 0.7779(4) 0.4862(2) 0.0216(8) Uani d 1 . . H H10 0.0672 0.8504 0.5049 0.026 Uiso calc 1 . . C C11 0.0246(3) 0.6696(4) 0.4326(2) 0.0199(7) Uani d 1 . . O O12 0.11072(19) 0.6615(3) 0.40694(14) 0.0202(5) Uani d 1 . . C C13 0.2494(3) 0.5222(4) 0.3234(2) 0.0217(8) Uani d 1 . . C C14 0.3317(3) 0.5838(5) 0.3820(2) 0.0260(8) Uani d 1 . . H H14 0.3192 0.6096 0.4284 0.031 Uiso calc 1 . . C C15 0.4312(3) 0.6068(5) 0.3723(2) 0.0276(8) Uani d 1 . . C C16 0.4526(3) 0.5653(5) 0.3038(2) 0.0261(8) Uani d 1 . . C C17 0.3717(4) 0.5003(5) 0.2454(2) 0.0333(10) Uani d 1 . . H H17 0.3853 0.4708 0.1998 0.040 Uiso calc 1 . . C C18 0.2703(3) 0.4794(5) 0.2550(2) 0.0287(9) Uani d 1 . . O O19 0.5173(2) 0.6665(4) 0.42784(16) 0.0332(7) Uani d 1 . . C C20 0.4963(3) 0.7129(5) 0.4966(2) 0.0305(9) Uani d 1 . . H H20A 0.5622 0.7404 0.5334 0.037 Uiso calc 1 . . H H20B 0.4657 0.6256 0.5172 0.037 Uiso calc 1 . . C C21 0.4215(3) 0.8507(5) 0.4859(2) 0.0314(9) Uani d 1 . . O O22 0.4065(2) 0.9443(4) 0.43373(18) 0.0378(7) Uani d 1 . . O O23 0.3748(2) 0.8571(4) 0.54280(19) 0.0391(7) Uani d 1 . . C C24 0.3069(5) 0.9896(6) 0.5401(4) 0.0515(14) Uani d 1 . . H H24A 0.2574 0.9958 0.4905 0.077 Uiso calc 1 . . H H24B 0.3486 1.0832 0.5496 0.077 Uiso calc 1 . . H H24C 0.2692 0.9784 0.5782 0.077 Uiso calc 1 . . O O25 0.5533(2) 0.5945(4) 0.29926(17) 0.0372(7) Uani d 1 . . C C26 0.5731(4) 0.5677(7) 0.2266(3) 0.0484(13) Uani d 1 . . H H26A 0.5261 0.6308 0.1886 0.073 Uiso calc 1 . . H H26B 0.5615 0.4594 0.2132 0.073 Uiso calc 1 . . H H26C 0.6448 0.5949 0.2294 0.073 Uiso calc 1 . . C C27 0.1773(4) 0.4205(5) 0.1925(2) 0.0351(10) Uani d 1 . . H H27A 0.1998 0.3353 0.1655 0.042 Uiso calc 1 . . H H27B 0.1506 0.5038 0.1563 0.042 Uiso calc 1 . . C C28 0.0905(4) 0.3645(5) 0.2267(2) 0.0356(10) Uani d 1 . . H H28 0.0194 0.3587 0.1916 0.043 Uiso calc 1 . . C C29 0.1124(4) 0.2580(5) 0.2867(3) 0.0355(10) Uani d 1 . . H H29A 0.1808 0.2204 0.3062 0.043 Uiso calc 1 . . H H29B 0.0588 0.2243 0.3072 0.043 Uiso calc 1 . . O O30 0.1772(6) 0.9369(8) 0.3617(4) 0.043(3) Uani d 0.474(11) . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.02183(8) 0.01695(8) 0.02025(8) -0.00247(5) 0.00636(6) -0.00315(5) N2 0.0254(17) 0.0211(16) 0.0221(16) -0.0012(13) 0.0034(13) 0.0037(13) C3 0.027(2) 0.0211(19) 0.031(2) -0.0032(16) 0.0027(17) 0.0019(16) C4 0.024(2) 0.028(2) 0.044(3) -0.0073(17) 0.0023(19) 0.0074(19) C5 0.020(2) 0.031(2) 0.043(2) -0.0008(17) 0.0088(18) 0.0131(19) C6 0.0229(19) 0.0227(19) 0.030(2) 0.0037(15) 0.0080(16) 0.0129(16) C7 0.0220(18) 0.0165(17) 0.0231(18) 0.0017(14) 0.0058(15) 0.0065(14) C8 0.025(2) 0.027(2) 0.032(2) 0.0074(16) 0.0144(17) 0.0112(17) C9 0.033(2) 0.024(2) 0.026(2) 0.0113(17) 0.0139(17) 0.0086(16) C10 0.027(2) 0.0167(18) 0.0210(19) 0.0015(15) 0.0065(15) 0.0028(14) C11 0.0224(18) 0.0157(17) 0.0216(18) 0.0031(14) 0.0059(15) 0.0055(14) O12 0.0213(13) 0.0191(13) 0.0217(13) -0.0015(10) 0.0084(10) -0.0020(10) C13 0.0231(19) 0.0185(18) 0.0234(19) 0.0023(14) 0.0063(15) 0.0007(14) C14 0.029(2) 0.026(2) 0.026(2) 0.0003(16) 0.0114(17) -0.0068(16) C15 0.026(2) 0.028(2) 0.029(2) 0.0002(16) 0.0074(17) -0.0045(17) C16 0.024(2) 0.031(2) 0.026(2) 0.0091(17) 0.0104(16) 0.0040(16) C17 0.035(2) 0.040(3) 0.028(2) 0.0075(19) 0.0138(19) -0.0071(18) C18 0.034(2) 0.026(2) 0.028(2) 0.0000(17) 0.0120(18) -0.0068(16) O19 0.0257(15) 0.0421(18) 0.0327(16) -0.0013(13) 0.0093(12) -0.0056(13) C20 0.030(2) 0.030(2) 0.030(2) -0.0008(17) 0.0057(17) -0.0048(17) C21 0.028(2) 0.033(2) 0.035(2) -0.0085(18) 0.0109(18) -0.0052(19) O22 0.0391(18) 0.0350(17) 0.0384(18) -0.0060(14) 0.0092(14) 0.0021(14) O23 0.0390(18) 0.0357(18) 0.0486(19) 0.0007(14) 0.0220(15) -0.0002(15) C24 0.056(3) 0.043(3) 0.065(4) 0.009(2) 0.032(3) 0.004(2) O25 0.0225(15) 0.061(2) 0.0305(16) 0.0052(14) 0.0120(12) 0.0008(15) C26 0.027(2) 0.089(4) 0.035(3) 0.010(3) 0.017(2) 0.002(3) C27 0.040(3) 0.035(2) 0.031(2) -0.004(2) 0.0107(19) -0.0076(19) C28 0.040(3) 0.039(3) 0.031(2) -0.016(2) 0.0144(19) -0.0216(19) C29 0.036(2) 0.027(2) 0.046(3) -0.0042(18) 0.015(2) -0.0167(19) O30 0.043(4) 0.033(4) 0.051(5) 0.001(3) 0.008(3) -0.009(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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 Pt1 C28 . . 103.50(15) ? N2 Pt1 C29 . . 96.79(15) ? O12 Pt1 N2 . . 81.35(11) ? O12 Pt1 C28 . . 160.78(15) ? O12 Pt1 C29 . . 160.82(15) ? C13 Pt1 N2 . . 174.70(14) ? C13 Pt1 O12 . . 93.43(13) ? C13 Pt1 C28 . . 81.74(16) ? C13 Pt1 C29 . . 87.83(16) ? C29 Pt1 C28 . . 38.17(18) ? C3 N2 Pt1 . . 131.3(3) ? C3 N2 C7 . . 118.8(3) ? C7 N2 Pt1 . . 109.8(2) ? N2 C3 H3 . . 118.8 ? N2 C3 C4 . . 122.4(4) ? C4 C3 H3 . . 118.8 ? C3 C4 H4 . . 120.0 ? C5 C4 C3 . . 120.0(4) ? C5 C4 H4 . . 120.0 ? C4 C5 H5 . . 120.1 ? C4 C5 C6 . . 119.7(4) ? C6 C5 H5 . . 120.1 ? C5 C6 C7 . . 117.0(4) ? C8 C6 C5 . . 124.5(4) ? C8 C6 C7 . . 118.5(4) ? N2 C7 C6 . . 122.1(3) ? N2 C7 C11 . . 116.6(3) ? C6 C7 C11 . . 121.3(4) ? C6 C8 H8 . . 120.0 ? C9 C8 C6 . . 119.9(4) ? C9 C8 H8 . . 120.0 ? C8 C9 H9 . . 119.2 ? C8 C9 C10 . . 121.5(4) ? C10 C9 H9 . . 119.2 ? C9 C10 H10 . . 119.7 ? C11 C10 C9 . . 120.6(4) ? C11 C10 H10 . . 119.7 ? C10 C11 C7 . . 118.0(3) ? O12 C11 C7 . . 119.3(3) ? O12 C11 C10 . . 122.7(3) ? C11 O12 Pt1 . . 112.7(2) ? C14 C13 Pt1 . . 124.5(3) ? C18 C13 Pt1 . . 116.8(3) ? C18 C13 C14 . . 118.7(4) ? C13 C14 H14 . . 119.4 ? C15 C14 C13 . . 121.2(4) ? C15 C14 H14 . . 119.4 ? C14 C15 C16 . . 120.3(4) ? C14 C15 O19 . . 124.7(3) ? O19 C15 C16 . . 114.9(3) ? C15 C16 C17 . . 119.0(4) ? O25 C16 C15 . . 116.0(4) ? O25 C16 C17 . . 125.1(4) ? C16 C17 H17 . . 119.7 ? C16 C17 C18 . . 120.6(4) ? C18 C17 H17 . . 119.7 ? C13 C18 C17 . . 120.1(4) ? C13 C18 C27 . . 116.4(4) ? C17 C18 C27 . . 123.4(4) ? C15 O19 C20 . . 115.6(3) ? O19 C20 H20A . . 109.1 ? O19 C20 H20B . . 109.1 ? O19 C20 C21 . . 112.4(3) ? H20A C20 H20B . . 107.9 ? C21 C20 H20A . . 109.1 ? C21 C20 H20B . . 109.1 ? O22 C21 C20 . . 125.1(4) ? O22 C21 O23 . . 124.4(4) ? O23 C21 C20 . . 110.5(4) ? C21 O23 C24 . . 114.6(4) ? O23 C24 H24A . . 109.5 ? O23 C24 H24B . . 109.5 ? O23 C24 H24C . . 109.5 ? H24A C24 H24B . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C16 O25 C26 . . 116.4(3) ? O25 C26 H26A . . 109.5 ? O25 C26 H26B . . 109.5 ? O25 C26 H26C . . 109.5 ? H26A C26 H26B . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? C18 C27 H27A . . 109.7 ? C18 C27 H27B . . 109.7 ? C18 C27 C28 . . 110.0(4) ? H27A C27 H27B . . 108.2 ? C28 C27 H27A . . 109.7 ? C28 C27 H27B . . 109.7 ? Pt1 C28 H28 . . 116.0 ? C27 C28 Pt1 . . 109.1(3) ? C27 C28 H28 . . 116.0 ? C29 C28 Pt1 . . 70.5(2) ? C29 C28 C27 . . 120.6(4) ? C29 C28 H28 . . 116.0 ? Pt1 C29 H29A . . 108.6 ? Pt1 C29 H29B . . 90.1 ? C28 C29 Pt1 . . 71.3(2) ? C28 C29 H29A . . 120.0 ? C28 C29 H29B . . 120.0 ? H29A C29 H29B . . 120.0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 N2 . 2.114(3) ? Pt1 O12 . 2.028(2) ? Pt1 C13 . 1.993(4) ? Pt1 C28 . 2.132(4) ? Pt1 C29 . 2.123(4) ? N2 C3 . 1.326(5) ? N2 C7 . 1.377(5) ? C3 H3 . 0.9300 ? C3 C4 . 1.401(6) ? C4 H4 . 0.9300 ? C4 C5 . 1.369(6) ? C5 H5 . 0.9300 ? C5 C6 . 1.416(6) ? C6 C7 . 1.420(5) ? C6 C8 . 1.409(6) ? C7 C11 . 1.427(5) ? C8 H8 . 0.9300 ? C8 C9 . 1.371(6) ? C9 H9 . 0.9300 ? C9 C10 . 1.414(5) ? C10 H10 . 0.9300 ? C10 C11 . 1.381(5) ? C11 O12 . 1.339(4) ? C13 C14 . 1.401(5) ? C13 C18 . 1.394(5) ? C14 H14 . 0.9300 ? C14 C15 . 1.382(5) ? C15 C16 . 1.396(5) ? C15 O19 . 1.395(5) ? C16 C17 . 1.399(6) ? C16 O25 . 1.372(5) ? C17 H17 . 0.9300 ? C17 C18 . 1.402(6) ? C18 C27 . 1.513(6) ? O19 C20 . 1.411(5) ? C20 H20A . 0.9700 ? C20 H20B . 0.9700 ? C20 C21 . 1.514(6) ? C21 O22 . 1.217(5) ? C21 O23 . 1.341(5) ? O23 C24 . 1.436(6) ? C24 H24A . 0.9600 ? C24 H24B . 0.9600 ? C24 H24C . 0.9600 ? O25 C26 . 1.434(5) ? C26 H26A . 0.9600 ? C26 H26B . 0.9600 ? C26 H26C . 0.9600 ? C27 H27A . 0.9700 ? C27 H27B . 0.9700 ? C27 C28 . 1.519(6) ? C28 H28 . 0.9800 ? C28 C29 . 1.391(7) ? C29 H29A . 0.9300 ? C29 H29B . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C27 H27A Cg1 1_555 1_555 2_545 0.97 2.81 3.465(4) 125 y 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Pt1 N2 C3 C4 . . . . 174.8(3) ? Pt1 N2 C7 C6 . . . . -176.0(3) ? Pt1 N2 C7 C11 . . . . 4.4(4) ? Pt1 C13 C14 C15 . . . . -179.8(3) ? Pt1 C13 C18 C17 . . . . -179.3(3) ? Pt1 C13 C18 C27 . . . . 4.3(5) ? N2 C3 C4 C5 . . . . 0.5(6) ? N2 C7 C11 C10 . . . . 178.1(3) ? N2 C7 C11 O12 . . . . -1.6(5) ? C3 N2 C7 C6 . . . . 0.8(5) ? C3 N2 C7 C11 . . . . -178.8(3) ? C3 C4 C5 C6 . . . . 0.7(6) ? C4 C5 C6 C7 . . . . -1.1(6) ? C4 C5 C6 C8 . . . . 178.8(4) ? C5 C6 C7 N2 . . . . 0.4(5) ? C5 C6 C7 C11 . . . . 179.9(3) ? C5 C6 C8 C9 . . . . -178.8(4) ? C6 C7 C11 C10 . . . . -1.5(5) ? C6 C7 C11 O12 . . . . 178.8(3) ? C6 C8 C9 C10 . . . . -0.7(6) ? C7 N2 C3 C4 . . . . -1.2(6) ? C7 C6 C8 C9 . . . . 1.1(5) ? C7 C11 O12 Pt1 . . . . -2.3(4) ? C8 C6 C7 N2 . . . . -179.6(3) ? C8 C6 C7 C11 . . . . 0.0(5) ? C8 C9 C10 C11 . . . . -0.8(6) ? C9 C10 C11 C7 . . . . 1.9(5) ? C9 C10 C11 O12 . . . . -178.4(3) ? C10 C11 O12 Pt1 . . . . 178.0(3) ? C13 C14 C15 C16 . . . . -1.6(6) ? C13 C14 C15 O19 . . . . -179.6(4) ? C13 C18 C27 C28 . . . . -21.0(5) ? C14 C13 C18 C17 . . . . -1.0(6) ? C14 C13 C18 C27 . . . . -177.4(4) ? C14 C15 C16 C17 . . . . 0.1(6) ? C14 C15 C16 O25 . . . . 179.2(4) ? C14 C15 O19 C20 . . . . -3.5(6) ? C15 C16 C17 C18 . . . . 1.0(6) ? C15 C16 O25 C26 . . . . -173.7(4) ? C15 O19 C20 C21 . . . . -65.7(5) ? C16 C15 O19 C20 . . . . 178.4(4) ? C16 C17 C18 C13 . . . . -0.5(6) ? C16 C17 C18 C27 . . . . 175.6(4) ? C17 C16 O25 C26 . . . . 5.4(6) ? C17 C18 C27 C28 . . . . 162.8(4) ? C18 C13 C14 C15 . . . . 2.0(6) ? C18 C27 C28 Pt1 . . . . 26.3(5) ? C18 C27 C28 C29 . . . . -51.9(5) ? O19 C15 C16 C17 . . . . 178.3(4) ? O19 C15 C16 O25 . . . . -2.6(5) ? O19 C20 C21 O22 . . . . -22.6(6) ? O19 C20 C21 O23 . . . . 158.3(3) ? C20 C21 O23 C24 . . . . 176.5(4) ? O22 C21 O23 C24 . . . . -2.6(6) ? O25 C16 C17 C18 . . . . -178.1(4) ? C27 C28 C29 Pt1 . . . . 101.2(4) ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 3 53.031 85.8322 0 0 -3 -30.1709 58.3569 0 0 -3 95.7635 73.4267 0 0 -3 4.1087 38.39 0 0 -3 -188.278 151.894 0 0 3 39.5039 53.0554 0 0 -3 9.35062 68.641 0 0 3 22.1606 176.386 0 0 3 109.624 66.6941 0 0 -3 6.08187 38.5731 0 0 3 41.3421 68.7085 0 0 -3 5.69645 42.0383 0 0 3 25.2414 40.4624 0 0 -3 41.9837 44.9551 0 0 4 19363.1 678.877 0 0 4 20224.6 786.167 0 0 4 14620.4 1011.45 0 0 -4 18597.1 756.229 0 0 -4 18351.4 662.66 0 0 -4 15861.2 968.115 0 0 -4 18392.7 603.068 0 0 4 19122 704.218 0 0 -4 18671 782.277 0 0 4 19270.5 631.805 0 0 -4 19062.2 721.162 0 0 -4 20488.6 760.951 0 0 -4 19310 634.603 0 0 4 19039.8 774.291 0 0 -5 100.234 98.7967 0 0 5 126.542 96.0585 0 0 -5 55.4813 91.8528 0 0 -5 170.556 102.4 0 0 5 133.229 84.4959 0 0 5 -2.22568 61.2896 0 0 5 139.083 77.3671 0 0 -5 77.1843 177.837 0 0 5 95.2444 283.506 0 0 5 77.3644 106.505 0 0 -5 94.8281 99.7365 0 0 -5 75.8863 68.2396 0 0 -5 155.092 124.326 0 0 6 325843 6142.82 0 0 6 312485 5707.74 0 0 -6 316196 5662.29 0 0 6 320920 5854.31 0 0 -6 327846 6234.97 0 0 6 317838 5922.47 0 0 6 308153 7286.81 0 0 6 321592 6157.25 0 0 -6 318567 5992.24 0 0 -6 310562 5828.08 0 0 -6 316411 6106.78 0 0 -7 494.215 142.511 0 0 -7 93.8732 181.187 0 0 7 395.276 179.029 0 0 -7 244.328 169.286 0 0 -7 480.013 230.712 0 0 -7 384.65 207.853 0 0 -7 429.716 179.013 0 0 7 671.831 185.044 0 0 -7 313.922 132.609 0 0 -7 341.681 234.066 0 0 7 262.024 164.779 0 0 -7 390.897 160.884 0 0 7 473.789 229.209 0 0 7 321.553 183.19 0 0 7 458.311 378.964 0 0 8 144649 4576.7 0 0 -8 133081 2808.1 0 0 8 131281 3148.05 0 0 8 133006 2955.5 0 0 8 128741 3370.73 0 0 -8 131473 3235.16 0 0 -8 131290 3079.02 0 0 -8 134281 2902.68 0 0 8 132327 3101.71 0 0 -8 129230 3343.17 0 0 -8 135066 3659.59 0 0 9 101.893 136.507 0 0 -9 258.911 223.955 0 0 9 -81.4387 130.707 0 0 -9 35.702 115.246 0 0 9 59.0784 186.38 0 0 -9 15.1356 135.47 0 0 -9 119.569 127.887 0 0 -9 -92.4655 94.3984 0 0 9 -41.5064 297.876 0 0 9 190.014 147.727 0 0 -9 275.295 209.915 0 0 -9 1.7217 99.5205 0 0 -10 10584.9 617.037 0 0 10 9353.22 657.052 0 0 -10 10203.1 953.856 0 0 -10 9215.99 811.856 0 0 10 9519.19 735.279 0 0 -10 9591.2 716.114 0 0 10 9621.45 727.714 0 0 10 10278.1 863.994 0 0 10 11174.1 1243.67 0 0 -10 9975.26 651.501 0 0 -11 95.221 144.053 0 0 -11 91.7753 153.346 0 0 11 253.356 197.867 0 0 11 289.728 208.823 0 0 -11 156.918 296.511 0 0 11 -356.133 438.397 0 0 -11 253.686 229.155 0 0 11 1.51103 149.43 0 0 -11 100.102 149.149 0 0 -11 99.0493 131.664 0 0 -12 225958 4824.86 0 0 -12 215213 5460.58 0 0 -12 221033 5093.27 0 0 12 212672 5505.45 0 0 -12 215570 5913.26 0 0 -12 226333 4626.52 0 0 12 212813 5100.21 0 0 12 212288 4804.58 0 0 -13 167.894 172.239 0 0 -13 -38.3625 196.726 0 0 -13 107.929 157.249 0 0 13 340.364 185.435 0 0 -13 7.71242 279.856 0 0 13 400.651 254.425 0 0 13 11.0287 233.767 0 0 13 411.103 498.851 0 0 -13 297.551 205.768 0 0 14 33119.6 1923.21 0 0 -14 33996 2153.1 0 0 -14 36634.5 1561.7 0 0 14 34667.5 1727.26 0 0 -14 34920.5 1722.29 0 0 -14 36489.1 1402.5 0 0 -15 339.103 247.05 0 0 15 -69.7671 294.775 0 0 -15 331.973 226.663 0 0 15 218.979 229.089 0 0 -15 56.3995 304.007 0 0 15 -72.0069 493.622 0 0 -16 2767.51 517.741 0 0 16 2559.08 622.765 0 0 -16 4019.52 557.638 0 0 -16 4239.35 875.051 0 0 16 4510 1032.13 0 0 16 3445.4 634.981 0 0 17 470.725 325.481 0 0 17 1440.27 768.885 0 0 -17 671.797 494.958 0 0 -17 1538.5 379.185 0 0 -17 474.671 316.993 0 0 17 647.854 458.947 0 0 18 59808.8 2697.86 0 0 18 62136.7 3134.64 0 0 -18 57351.3 3351.74 0 0 -18 63112.7 2730.36 0 0 19 297.375 294.055 0 0 -19 780.707 420.108 0 0 -19 557.362 388.903 0 0 19 590.762 394.863 0 0 -20 20573.1 2155.87 0 0 20 24140.4 1764.63 0 0 20 22563.9 1999.34 0 0 21 83.2093 487.813 0 0 -21 -480.416 710.293 0 0 -22 3150.48 988.173 0 0 -22 4143.21 1069.38 0 1 -1 230436 4091.98 0 1 1 226162 3945.63 0 1 1 223932 4063.45 0 -1 1 223424 3948.07 0 -1 1 227704 4011.05 0 -1 -1 224052 3946.56 0 1 1 214439 4144.63 0 1 1 225177 4142.65 0 -1 -1 227425 4139.53 0 1 -1 225550 3932.5 0 -1 -1 231709 4074.73 0 1 -1 227371 4013.21 0 -1 1 222893 4041.3 0 1 1 234551 4066.51 0 1 2 14329.1 488.623 0 -1 -2 13659.8 557.085 0 1 2 13692.7 677.074 0 1 -2 13573.7 576.811 0 -1 2 14256.7 487.043 0 1 2 14383.3 569.628 0 1 2 13422.5 579.713 0 -1 -2 12718 616.795 0 1 -2 13750.3 564.418 0 -1 -2 14241.3 492.281 0 1 -2 13904 488.944 0 -1 -2 13543 659.981 0 -1 2 13498.1 561.462 0 1 -2 13866.9 494.7 0 -1 -2 13318.9 567.918 0 -1 2 13060.6 474.467 0 -1 -2 13493.6 582.474 0 1 2 13919.8 577.32 0 -1 2 13963.1 565.089 0 1 2 13686.3 551.222 0 -1 2 13074.3 435.961 0 1 2 12875.1 590.665 0 1 2 13626.4 579.934 0 -1 -3 823182 14074.1 0 -1 -3 858991 14003.6 0 1 -3 818524 13530.5 0 1 -3 869431 13750.8 0 -1 -3 840630 13885.8 0 -1 -3 829929 13465.5 0 1 -3 851083 13797.1 0 -1 -3 836360 13940.4 0 -1 -3 834812 13825.7 0 1 3 872753 13831 0 -1 3 828181 13549.4 0 1 3 855407 14006.9 0 -1 3 864446 13707.3 0 -1 -3 755587 14290.4 0 1 3 856460 13769.6 0 1 3 869619 13453.9 0 -1 3 852307 13901.5 0 -1 3 844698 13438.5 0 -1 3 840313 13763.7 0 -1 -3 834314 13996.3 0 1 -3 857088 13961.7 0 -1 3 834796 13914 0 1 3 823910 13910.5 0 1 -3 830916 13888.2 0 1 3 856069 13913 0 1 3 843165 13958 0 1 3 739737 14211.4 0 1 3 843742 13948.4 0 -1 -3 843011 13796.6 0 1 4 51098.3 1512.89 0 1 4 50978.3 1442.78 0 1 4 50602.8 1724.6 0 -1 -4 51438.3 1591.22 0 -1 -4 52825.6 1604.16 0 -1 -4 51194.3 1525.97 0 -1 -4 51599.1 1285.66 0 -1 -4 50524.2 1157.37 0 -1 4 48361.6 1388.89 0 1 -4 49682 1255.5 0 1 4 50918.3 1443.12 0 -1 -4 48237.4 1805.02 0 -1 -4 49988.7 1505.4 0 1 -4 51384.2 1549.97 0 -1 -4 50294 1385.24 0 -1 4 49621.6 1328.93 0 1 -4 52710.7 1216.83 0 -1 4 49749.1 1266.97 0 1 4 50125 1135.82 0 -1 -4 52176.4 1558.68 0 1 4 50706.8 1362.78 0 -1 4 49404.3 1437.36 0 1 4 51676.3 1409.58 0 1 4 50529.1 1488.85 0 1 4 50518.4 1082 0 -1 4 48633.2 1508.24 0 -1 -4 48889.3 1404.31 0 1 -4 51176.8 1368.91 0 1 -4 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