#------------------------------------------------------------------------------ #$Date: 2021-02-05 01:22:55 +0200 (Fri, 05 Feb 2021) $ #$Revision: 261711 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557793.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_1557793 loop_ _publ_author_name 'Kobayashi, Atsushi' 'Imada, Shin-Ichiro' 'Wang, Dongjin' 'Nagao, Yuki' 'Yoshida, Masaki' 'Kato, Masako' _publ_section_title ; Cooperative phenomenon of vapochromism and proton conduction of luminescent Pt(ii) complexes for the visualisation of proton conductivity. ; _journal_name_full 'Faraday discussions' _journal_page_first 184 _journal_page_last 196 _journal_paper_doi 10.1039/d0fd00001a _journal_volume 225 _journal_year 2021 _chemical_formula_moiety '2(C20 H15 Cl N4 Pt), 4.5(Cl), 4(O), 2(H2 O)' _chemical_formula_sum 'C40 H34 Cl6.5 N8 O6 Pt2' _chemical_formula_weight 1343.35 _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 iterative _audit_creation_date 2020-01-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-01-06 deposited with the CCDC. 2020-04-14 downloaded from the CCDC. ; _cell_angle_alpha 99.605(2) _cell_angle_beta 101.408(2) _cell_angle_gamma 117.546(3) _cell_formula_units_Z 2 _cell_length_a 13.5911(4) _cell_length_b 14.4864(5) _cell_length_c 14.6981(4) _cell_measurement_reflns_used 11626 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 76.9280 _cell_measurement_theta_min 3.2210 _cell_volume 2401.45(16) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _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 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 15.00 58.00 0.50 1.47 -- 46.37 -33.00 63.00 86 2 \w 38.00 63.00 0.50 1.08 -- 108.56 -33.00 63.00 50 3 \w 37.00 69.00 0.50 1.08 -- 108.56 -37.00 120.00 64 4 \w 61.00 126.00 0.50 1.08 -- 108.56 -77.00 150.00 130 5 \w 69.00 108.00 0.50 1.08 -- 108.56 -99.00 60.00 78 6 \w 75.00 101.00 0.50 1.08 -- 108.56 -77.00 30.00 52 7 \w 60.00 86.00 0.50 1.08 -- 108.56 -99.00 0.00 52 8 \w 59.00 109.00 0.50 1.08 -- 108.56 -99.00 -60.00 100 9 \w 88.00 116.00 0.50 1.08 -- 108.56-125.00-120.00 56 10 \w 57.00 82.00 0.50 1.47 -- 46.37-125.00-180.00 50 11 \w 35.00 67.00 0.50 1.08 -- 108.56 -37.00 -90.00 64 12 \w 39.00 68.00 0.50 1.08 -- 108.56 -37.00 -30.00 58 13 \w 38.00 63.00 0.50 1.08 -- 108.56 -19.00 -30.00 50 14 \w 34.00 73.00 0.50 1.08 -- 108.56 -19.00 -60.00 78 15 \w 94.00 130.00 0.50 1.08 -- 108.56 33.00-138.00 72 16 \w 134.00 177.00 0.50 1.08 -- 108.56 33.00-138.00 86 17 \w 94.00 156.00 0.50 1.08 -- 108.56 125.00 30.00 124 18 \w 81.00 115.00 0.50 1.47 -- 46.37 125.00 150.00 68 19 \w 38.00 75.00 0.50 1.08 -- 108.56 -19.00 90.00 74 20 \w 33.00 69.00 0.50 1.08 -- 108.56 -19.00 60.00 72 21 \w 39.00 69.00 0.50 1.08 -- 108.56 -37.00 90.00 60 22 \w 46.00 71.00 0.50 1.08 -- 108.56 -77.00 30.00 50 23 \w 64.00 93.00 0.50 1.08 -- 108.56 -99.00 30.00 58 24 \w 36.00 98.00 0.50 1.08 -- 108.56 -99.00 120.00 124 25 \w 65.00 109.00 0.50 1.08 -- 108.56 -99.00 150.00 88 26 \w 35.00 66.00 0.50 1.08 -- 108.56 -37.00 150.00 62 27 \w 35.00 60.00 0.50 1.08 -- 108.56 -37.00 60.00 50 28 \w 36.00 69.00 0.50 1.08 -- 108.56 -37.00 30.00 66 29 \w 36.00 107.00 0.50 1.08 -- 108.56 -99.00 -30.00 142 30 \w 37.00 66.00 0.50 1.08 -- 108.56 -37.00-120.00 58 31 \w 37.00 62.00 0.50 1.08 -- 108.56 -37.00-180.00 50 32 \w 37.00 66.00 0.50 1.08 -- 108.56 -37.00-150.00 58 33 \w 44.00 105.00 0.50 1.08 -- 108.56 -99.00-120.00 122 34 \w 35.00 69.00 0.50 1.08 -- 108.56 -37.00 -60.00 68 35 \w 33.00 72.00 0.50 1.08 -- 108.56 -19.00 0.00 78 36 \w 33.00 121.00 0.50 1.47 -- 46.37 33.00-138.00 176 37 \w -21.00 12.00 0.50 1.47 -- 46.37 -33.00 63.00 66 38 \w -61.00 27.00 0.50 1.47 -- -46.37 19.00 30.00 176 39 \w -63.00 -38.00 0.50 1.08 -- -84.50 33.00-138.00 50 40 \w -41.00 -16.00 0.50 1.47 -- -46.37 33.00-138.00 50 41 \w -67.00 -14.00 0.50 1.08 -- -84.50 37.00 -30.00 106 42 \w -45.00 -11.00 0.50 1.47 -- -46.37 125.00-150.00 68 43 \w -94.00 -52.00 0.50 1.47 -- -46.37 125.00-150.00 84 44 \w -68.00 -19.00 0.50 1.08 -- -84.50 77.00 0.00 98 45 \w -121.00 -35.00 0.50 1.47 -- -46.37 -33.00 63.00 172 46 \w -154.00 -94.00 0.50 1.08 -- -84.50 -33.00 63.00 120 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_unetI/netI 0.0492 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 27916 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.075 _diffrn_reflns_theta_max 67.075 _diffrn_reflns_theta_min 3.213 _exptl_absorpt_coefficient_mu 14.507 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.30919 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.858 _exptl_crystal_description needle _exptl_crystal_F_000 1289 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _refine_diff_density_max 3.118 _refine_diff_density_min -1.411 _refine_diff_density_rms 0.227 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 574 _refine_ls_number_reflns 8585 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0467 _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^)+(0.0801P)^2^+13.0867P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1302 _refine_ls_wR_factor_ref 0.1356 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7294 _reflns_number_total 8585 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL o-ptpymeohhcl_a.res in P-1 o-ptpymeohhcl.res created by SHELXL-2018/3 at 10:40:29 on 06-Jan-2020 REM Old TITL o-ptpymeohhcl_a.res in P-1 REM SHELXT solution in P-1: R1 0.105, Rweak 0.004, Alpha 0.053 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C44 Cl6 N10 Pt2 O4 CELL 1.54184 13.5911 14.4864 14.6981 99.605 101.408 117.546 ZERR 2 0.0004 0.0005 0.0004 0.002 0.002 0.003 LATT 1 SFAC C H Cl N O Pt UNIT 80 68 13 16 12 4 L.S. 99 PLAN 20 BOND LIST 4 fmap 2 acta REM REM REM WGHT 0.080100 13.086699 FVAR 0.11278 PT2 6 0.381640 1.006545 0.502042 11.00000 0.02591 0.01681 = 0.02930 0.00644 0.01305 0.01146 CL2 3 0.512428 1.186768 0.587497 11.00000 0.03141 0.01702 = 0.03925 0.00429 0.01438 0.00966 CL4 3 0.099997 0.441171 0.529163 11.00000 0.04716 0.03155 = 0.04275 0.01560 0.01803 0.02049 N7 4 0.331846 1.023131 0.369485 11.00000 0.03000 0.01751 = 0.02931 0.00440 0.01355 0.01284 N5 4 0.395706 0.942061 0.611782 11.00000 0.02546 0.02139 = 0.02893 0.00743 0.00928 0.01339 N6 4 0.272671 0.854383 0.430884 11.00000 0.02724 0.02053 = 0.02593 0.00471 0.01222 0.01260 N8 4 0.008819 0.450589 0.324479 11.00000 0.04253 0.02524 = 0.03233 0.01050 0.01049 0.01463 AFIX 43 H8 2 0.036774 0.473819 0.386875 11.00000 -1.20000 AFIX 0 C31 1 0.253758 0.924618 0.298950 11.00000 0.03401 0.02297 = 0.04616 0.01449 0.02398 0.01748 C25 1 0.327614 0.831091 0.583572 11.00000 0.01900 0.02245 = 0.03314 0.00803 0.01253 0.01249 C21 1 0.460514 0.994577 0.705930 11.00000 0.03231 0.02978 = 0.02673 0.00565 0.01082 0.01691 AFIX 43 H21 2 0.507814 1.070140 0.725933 11.00000 -1.20000 AFIX 0 C30 1 0.219095 0.828752 0.334680 11.00000 0.02080 0.02837 = 0.02413 0.00664 0.01045 0.01230 C26 1 0.257018 0.781433 0.479568 11.00000 0.02380 0.02154 = 0.02796 0.00471 0.01105 0.01270 C28 1 0.121074 0.640878 0.330235 11.00000 0.03009 0.02709 = 0.02852 0.00664 0.01347 0.01728 C27 1 0.178875 0.671726 0.430353 11.00000 0.03287 0.02684 = 0.03093 0.00906 0.01421 0.01835 AFIX 43 H27 2 0.164951 0.619451 0.463038 11.00000 -1.20000 AFIX 0 C37 1 -0.006528 0.487599 0.174222 11.00000 0.04602 0.02915 = 0.03409 0.00311 0.00404 0.01721 AFIX 43 H37 2 0.013323 0.536465 0.137922 11.00000 -1.20000 AFIX 0 C33 1 0.245015 1.017974 0.180884 11.00000 0.04877 0.03629 = 0.03463 0.01535 0.01557 0.02402 AFIX 43 H33 2 0.215660 1.016721 0.117627 11.00000 -1.20000 AFIX 0 C40 1 -0.063068 0.341870 0.281135 11.00000 0.04360 0.02587 = 0.05954 0.01555 0.01096 0.01451 AFIX 43 H40 2 -0.080398 0.293792 0.318291 11.00000 -1.20000 AFIX 0 C23 1 0.390731 0.825351 0.744103 11.00000 0.04412 0.03516 = 0.03469 0.01360 0.01181 0.02297 AFIX 43 H23 2 0.390718 0.786724 0.788689 11.00000 -1.20000 AFIX 0 C22 1 0.457825 0.938057 0.773114 11.00000 0.03715 0.03584 = 0.02818 0.00691 0.01057 0.02058 AFIX 43 H22 2 0.501257 0.975824 0.838142 11.00000 -1.20000 AFIX 0 C24 1 0.323688 0.771185 0.647596 11.00000 0.03498 0.02186 = 0.03628 0.01249 0.01542 0.01681 AFIX 43 H24 2 0.276781 0.695576 0.626389 11.00000 -1.20000 AFIX 0 C38 1 -0.082653 0.375983 0.127803 11.00000 0.05295 0.03129 = 0.03361 -0.00354 -0.00598 0.01244 AFIX 43 H38 2 -0.115040 0.350273 0.060472 11.00000 -1.20000 AFIX 0 C39 1 -0.109513 0.303997 0.182670 11.00000 0.04624 0.02202 = 0.05485 0.00093 0.00066 0.01208 AFIX 43 H39 2 -0.159410 0.229610 0.152114 11.00000 -1.20000 AFIX 0 C35 1 0.366031 1.116544 0.344171 11.00000 0.03286 0.02122 = 0.04041 0.01468 0.02069 0.01306 AFIX 43 H35 2 0.419331 1.182838 0.391472 11.00000 -1.20000 AFIX 0 C32 1 0.208585 0.919372 0.205679 11.00000 0.03570 0.02413 = 0.03015 0.00711 0.01196 0.01261 AFIX 43 H32 2 0.154965 0.852539 0.159198 11.00000 -1.20000 AFIX 0 C34 1 0.324993 1.116469 0.252021 11.00000 0.04145 0.02807 = 0.05046 0.01752 0.02261 0.01989 AFIX 43 H34 2 0.350229 1.181785 0.236715 11.00000 -1.20000 AFIX 0 C36 1 0.038816 0.524586 0.274122 11.00000 0.03262 0.02217 = 0.03318 0.00984 0.01396 0.01635 C29 1 0.142454 0.720823 0.282514 11.00000 0.03361 0.02859 = 0.01984 0.00619 0.00888 0.01746 AFIX 43 H29 2 0.105277 0.701249 0.216252 11.00000 -1.20000 AFIX 0 PT1 6 0.166970 0.014917 0.563891 11.00000 0.03022 0.02223 = 0.03704 0.01478 0.01828 0.01719 CL1 3 0.135319 -0.110816 0.648003 11.00000 0.04311 0.03478 = 0.05669 0.03033 0.02721 0.02433 N2 4 0.188436 0.121561 0.495920 11.00000 0.02569 0.02249 = 0.03764 0.01060 0.01800 0.01662 N1 4 0.050983 -0.086666 0.431028 11.00000 0.02715 0.02113 = 0.04459 0.00960 0.01808 0.01590 N3 4 0.287565 0.150035 0.673918 11.00000 0.03543 0.03149 = 0.03430 0.01764 0.01884 0.02407 N4 4 0.309525 0.462826 0.398115 11.00000 0.03523 0.02186 = 0.02972 0.01361 0.01131 0.01346 AFIX 43 H4 2 0.340778 0.479443 0.459755 11.00000 -1.20000 AFIX 0 C6 1 0.124530 0.088151 0.401735 11.00000 0.03500 0.01896 = 0.02976 0.00615 0.01433 0.01711 C10 1 0.266389 0.228149 0.545530 11.00000 0.02455 0.02026 = 0.02880 0.00755 0.01070 0.01449 C16 1 0.237540 0.355415 0.346731 11.00000 0.02649 0.02400 = 0.03537 0.00938 0.01163 0.01593 C11 1 0.321973 0.243587 0.648959 11.00000 0.03010 0.02911 = 0.03081 0.01056 0.01367 0.02153 C19 1 0.286173 0.522314 0.261215 11.00000 0.04080 0.03477 = 0.04827 0.02805 0.01727 0.01860 AFIX 43 H19 2 0.301627 0.578368 0.232981 11.00000 -1.20000 AFIX 0 C5 1 0.046089 -0.031097 0.365216 11.00000 0.02672 0.02382 = 0.04421 0.01310 0.02152 0.01638 C7 1 0.137480 0.164353 0.351474 11.00000 0.02485 0.02366 = 0.02590 0.00864 0.01157 0.01238 AFIX 43 H7 2 0.092719 0.142732 0.286911 11.00000 -1.20000 AFIX 0 C3 1 -0.098573 -0.200520 0.243890 11.00000 0.03530 0.02438 = 0.04736 -0.00217 0.01726 0.01328 AFIX 43 H3 2 -0.148934 -0.239840 0.180799 11.00000 -1.20000 AFIX 0 C17 1 0.189442 0.332502 0.249000 11.00000 0.04342 0.03117 = 0.03362 0.00934 0.00786 0.01246 AFIX 43 H17 2 0.139612 0.260300 0.210994 11.00000 -1.20000 AFIX 0 C9 1 0.285125 0.306606 0.498507 11.00000 0.02670 0.02358 = 0.03693 0.00633 0.01201 0.01331 AFIX 43 H9 2 0.340202 0.379601 0.531088 11.00000 -1.20000 AFIX 0 C1 1 -0.016984 -0.194922 0.405676 11.00000 0.03637 0.01860 = 0.06416 0.01507 0.03193 0.01512 AFIX 43 H1 2 -0.013945 -0.231505 0.451516 11.00000 -1.20000 AFIX 0 C15 1 0.335128 0.156659 0.766742 11.00000 0.04412 0.03805 = 0.04622 0.02094 0.01877 0.02558 AFIX 43 H15 2 0.311357 0.093119 0.784971 11.00000 -1.20000 AFIX 0 C13 1 0.453533 0.351642 0.809219 11.00000 0.04453 0.04032 = 0.03361 0.01242 0.01016 0.02115 AFIX 43 H13 2 0.509319 0.418679 0.854532 11.00000 -1.20000 AFIX 0 C14 1 0.417155 0.254514 0.834089 11.00000 0.04757 0.05080 = 0.03088 0.01358 0.00852 0.02454 AFIX 43 H14 2 0.449106 0.256597 0.897028 11.00000 -1.20000 AFIX 0 C18 1 0.213462 0.414088 0.206271 11.00000 0.05596 0.03719 = 0.03352 0.01461 0.00271 0.01417 AFIX 43 H18 2 0.180574 0.396659 0.139548 11.00000 -1.20000 AFIX 0 C2 1 -0.091670 -0.253023 0.312136 11.00000 0.04447 0.01747 = 0.05901 0.00986 0.02629 0.01472 AFIX 43 H2 2 -0.137785 -0.328545 0.295209 11.00000 -1.20000 AFIX 0 C20 1 0.333999 0.543410 0.357841 11.00000 0.03980 0.02215 = 0.04172 0.01023 0.01251 0.01154 AFIX 43 H20 2 0.384637 0.615220 0.396548 11.00000 -1.20000 AFIX 0 C12 1 0.402934 0.344150 0.713806 11.00000 0.04058 0.02784 = 0.03572 0.00785 0.01425 0.01862 AFIX 43 H12 2 0.423950 0.406787 0.694417 11.00000 -1.20000 AFIX 0 C8 1 0.219633 0.274336 0.400681 11.00000 0.02336 0.02132 = 0.02814 0.00680 0.00977 0.01133 C4 1 -0.028378 -0.086295 0.270657 11.00000 0.02507 0.02326 = 0.03945 0.01121 0.01185 0.00921 AFIX 43 H4A 2 -0.031861 -0.048624 0.225868 11.00000 -1.20000 AFIX 0 CL6 3 -0.052341 0.657777 0.049097 11.00000 0.06210 0.04921 = 0.03500 0.00513 -0.00247 0.02951 CL5 3 0.298020 0.732023 0.129563 11.00000 0.05212 0.04753 = 0.03719 0.00862 0.01746 0.02642 CL3 3 0.477969 0.595342 0.602632 11.00000 0.04093 0.02589 = 0.04021 0.00525 0.01091 0.01377 CL7 3 0.051621 0.932182 0.895383 10.50000 0.07060 0.03765 = 0.06897 0.00690 -0.01319 0.00961 O6 5 0.340088 1.014290 0.953751 11.00000 0.09047 0.04919 = 0.04712 0.03985 0.05645 0.05541 AFIX 6 O3 5 0.291544 0.539884 0.011131 11.00000 0.07475 0.05641 = 0.05623 -0.00229 0.01139 0.03196 H3A 2 0.297753 0.599504 0.039180 11.00000 -1.50000 H3B 2 0.221826 0.496255 -0.026164 11.00000 -1.50000 AFIX 6 O4 5 0.305367 0.557152 0.719210 11.00000 0.05813 0.08919 = 0.04894 0.02815 0.02245 0.03227 H4B 2 0.365359 0.582978 0.700353 11.00000 -1.50000 H4C 2 0.244049 0.526665 0.670378 11.00000 -1.50000 AFIX 0 O1 5 0.378611 0.338793 0.075349 11.00000 0.04988 0.10176 = 0.11572 -0.01333 0.02711 0.05444 O5 5 0.380012 0.848161 0.979584 11.00000 0.06836 0.18001 = 0.05901 0.05858 0.01931 0.01999 O2 5 0.379822 0.544295 -0.117218 11.00000 0.20718 0.26143 = 0.07590 0.08089 0.07257 0.19418 HKLF 4 REM o-ptpymeohhcl_a.res in P-1 REM wR2 = 0.1356, GooF = S = 1.044, Restrained GooF = 1.044 for all data REM R1 = 0.0467 for 7294 Fo > 4sig(Fo) and 0.0546 for all 8585 data REM 574 parameters refined using 0 restraints END WGHT 0.0801 13.0969 REM Highest difference peak 3.118, deepest hole -1.411, 1-sigma level 0.227 Q1 1 0.4363 1.1633 1.0579 11.00000 0.05 3.12 Q2 1 -0.0596 0.8566 1.0302 11.00000 0.05 2.70 Q3 1 0.4116 1.0159 0.5740 11.00000 0.05 2.68 Q4 1 0.3892 0.2407 0.0677 11.00000 0.05 2.50 Q5 1 0.1427 0.0100 0.4999 11.00000 0.05 2.44 Q6 1 -0.0153 0.9440 0.9130 11.00000 0.05 2.38 Q7 1 0.3999 0.3994 0.0410 11.00000 0.05 2.35 Q8 1 0.1631 0.2022 -0.0032 11.00000 0.05 2.23 Q9 1 0.3487 0.9994 0.4305 11.00000 0.05 1.83 Q10 1 0.2023 0.0259 0.6403 11.00000 0.05 1.81 Q11 1 0.0535 0.9260 0.8421 11.00000 0.05 1.69 Q12 1 0.4005 0.3546 0.1305 11.00000 0.05 1.44 Q13 1 0.2684 0.1644 0.0377 11.00000 0.05 1.32 Q14 1 0.1646 0.5870 0.4882 11.00000 0.05 1.18 Q15 1 0.2674 0.9824 0.9223 11.00000 0.05 1.16 Q16 1 0.0660 -0.0337 0.4284 11.00000 0.05 1.16 Q17 1 0.3830 0.6271 -0.1130 11.00000 0.05 1.06 Q18 1 0.2211 0.1600 -0.0493 11.00000 0.05 0.94 Q19 1 0.3153 0.9443 0.5439 11.00000 0.05 0.91 Q20 1 0.1029 -0.0472 0.5621 11.00000 0.05 0.90 REM The information below was added by Olex2. REM REM R1 = 0.0467 for 7294 Fo > 4sig(Fo) and 0.0546 for all 27916 data REM n/a parameters refined using n/a restraints REM Highest difference peak 3.12, deepest hole -1.41 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0546 REM R1_gt = 0.0467 REM wR_ref = 0.1356 REM GOOF = 1.044 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 27916 REM Reflections_gt = 7294 REM Parameters = n/a REM Hole = -1.41 REM Peak = 3.12 REM Flack = n/a ; _cod_data_source_file d0fd00001a2.cif _cod_data_source_block o-Pt-HCl _cod_depositor_comments 'Adding full bibliography for 1557791--1557793.cif.' _cod_original_cell_volume 2401.44(14) _cod_original_formula_sum 'C40 H34 Cl6.50 N8 O6 Pt2' _cod_database_code 1557793 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: Cl7(0.5) 3.a Free rotating group: O3(H3A,H3B), O4(H4B,H4C) 3.b Aromatic/amide H refined with riding coordinates: N8(H8), C21(H21), C27(H27), C37(H37), C33(H33), C40(H40), C23(H23), C22(H22), C24(H24), C38(H38), C39(H39), C35(H35), C32(H32), C34(H34), C29(H29), N4(H4), C19(H19), C7(H7), C3(H3), C17(H17), C9(H9), C1(H1), C15(H15), C13(H13), C14(H14), C18(H18), C2(H2), C20(H20), C12(H12), C4(H4A) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; 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 Pt2 Pt 0.38164(3) 1.00654(2) 0.50204(2) 0.02312(12) Uani 1 1 d . . . . . Cl2 Cl 0.51243(16) 1.18677(14) 0.58750(14) 0.0304(4) Uani 1 1 d . . . . . Cl4 Cl 0.10000(19) 0.44117(17) 0.52916(16) 0.0391(5) Uani 1 1 d . . . . . N7 N 0.3318(6) 1.0231(5) 0.3695(5) 0.0250(13) Uani 1 1 d . . . . . N5 N 0.3957(5) 0.9421(5) 0.6118(5) 0.0245(13) Uani 1 1 d . . . . . N6 N 0.2727(5) 0.8544(5) 0.4309(5) 0.0241(13) Uani 1 1 d . . . . . N8 N 0.0088(6) 0.4506(5) 0.3245(5) 0.0345(16) Uani 1 1 d . . . . . H8 H 0.036774 0.473819 0.386875 0.041 Uiso 1 1 calc R . . . . C31 C 0.2538(7) 0.9246(6) 0.2990(6) 0.0306(18) Uani 1 1 d . . . . . C25 C 0.3276(6) 0.8311(6) 0.5836(6) 0.0234(15) Uani 1 1 d . . . . . C21 C 0.4605(7) 0.9946(7) 0.7059(6) 0.0293(17) Uani 1 1 d . . . . . H21 H 0.507814 1.070140 0.725933 0.035 Uiso 1 1 calc R . . . . C30 C 0.2191(6) 0.8288(6) 0.3347(5) 0.0242(15) Uani 1 1 d . . . . . C26 C 0.2570(6) 0.7814(6) 0.4796(5) 0.0238(15) Uani 1 1 d . . . . . C28 C 0.1211(7) 0.6409(6) 0.3302(6) 0.0269(16) Uani 1 1 d . . . . . C27 C 0.1789(7) 0.6717(6) 0.4304(6) 0.0281(16) Uani 1 1 d . . . . . H27 H 0.164951 0.619451 0.463038 0.034 Uiso 1 1 calc R . . . . C37 C -0.0065(8) 0.4876(7) 0.1742(6) 0.040(2) Uani 1 1 d . . . . . H37 H 0.013323 0.536465 0.137922 0.048 Uiso 1 1 calc R . . . . C33 C 0.2450(8) 1.0180(7) 0.1809(6) 0.0378(19) Uani 1 1 d . . . . . H33 H 0.215660 1.016721 0.117627 0.045 Uiso 1 1 calc R . . . . C40 C -0.0631(8) 0.3419(7) 0.2811(8) 0.045(2) Uani 1 1 d . . . . . H40 H -0.080398 0.293792 0.318291 0.054 Uiso 1 1 calc R . . . . C23 C 0.3907(8) 0.8254(7) 0.7441(6) 0.0365(19) Uani 1 1 d . . . . . H23 H 0.390718 0.786724 0.788689 0.044 Uiso 1 1 calc R . . . . C22 C 0.4578(7) 0.9381(7) 0.7731(6) 0.0332(18) Uani 1 1 d . . . . . H22 H 0.501257 0.975824 0.838142 0.040 Uiso 1 1 calc R . . . . C24 C 0.3237(7) 0.7712(6) 0.6476(6) 0.0288(17) Uani 1 1 d . . . . . H24 H 0.276781 0.695576 0.626389 0.035 Uiso 1 1 calc R . . . . C38 C -0.0827(9) 0.3760(8) 0.1278(7) 0.048(2) Uani 1 1 d . . . . . H38 H -0.115040 0.350273 0.060472 0.058 Uiso 1 1 calc R . . . . C39 C -0.1095(8) 0.3040(7) 0.1827(7) 0.047(2) Uani 1 1 d . . . . . H39 H -0.159410 0.229610 0.152114 0.057 Uiso 1 1 calc R . . . . C35 C 0.3660(7) 1.1165(6) 0.3442(6) 0.0295(17) Uani 1 1 d . . . . . H35 H 0.419331 1.182838 0.391472 0.035 Uiso 1 1 calc R . . . . C32 C 0.2086(7) 0.9194(7) 0.2057(6) 0.0310(17) Uani 1 1 d . . . . . H32 H 0.154965 0.852539 0.159198 0.037 Uiso 1 1 calc R . . . . C34 C 0.3250(8) 1.1165(7) 0.2520(7) 0.0369(19) Uani 1 1 d . . . . . H34 H 0.350229 1.181785 0.236715 0.044 Uiso 1 1 calc R . . . . C36 C 0.0388(7) 0.5246(6) 0.2741(6) 0.0275(16) Uani 1 1 d . . . . . C29 C 0.1425(7) 0.7208(6) 0.2825(5) 0.0267(16) Uani 1 1 d . . . . . H29 H 0.105277 0.701249 0.216252 0.032 Uiso 1 1 calc R . . . . Pt1 Pt 0.16697(3) 0.01492(2) 0.56389(2) 0.02609(12) Uani 1 1 d . . . . . Cl1 Cl 0.13532(19) -0.11082(17) 0.64800(17) 0.0387(5) Uani 1 1 d . . . . . N2 N 0.1884(5) 0.1216(5) 0.4959(5) 0.0252(14) Uani 1 1 d . . . . . N1 N 0.0510(6) -0.0867(5) 0.4310(5) 0.0283(14) Uani 1 1 d . . . . . N3 N 0.2876(6) 0.1500(6) 0.6739(5) 0.0283(14) Uani 1 1 d . . . . . N4 N 0.3095(6) 0.4628(5) 0.3981(5) 0.0284(14) Uani 1 1 d . . . . . H4 H 0.340778 0.479443 0.459755 0.034 Uiso 1 1 calc R . . . . C6 C 0.1245(7) 0.0882(6) 0.4017(6) 0.0259(16) Uani 1 1 d . . . . . C10 C 0.2664(6) 0.2281(6) 0.5455(5) 0.0228(15) Uani 1 1 d . . . . . C16 C 0.2375(6) 0.3554(6) 0.3467(6) 0.0269(16) Uani 1 1 d . . . . . C11 C 0.3220(7) 0.2436(6) 0.6490(6) 0.0263(16) Uani 1 1 d . . . . . C19 C 0.2862(8) 0.5223(7) 0.2612(7) 0.039(2) Uani 1 1 d . . . . . H19 H 0.301627 0.578368 0.232981 0.047 Uiso 1 1 calc R . . . . C5 C 0.0461(7) -0.0311(6) 0.3652(6) 0.0279(17) Uani 1 1 d . . . . . C7 C 0.1375(6) 0.1644(6) 0.3515(6) 0.0240(15) Uani 1 1 d . . . . . H7 H 0.092719 0.142732 0.286911 0.029 Uiso 1 1 calc R . . . . C3 C -0.0986(8) -0.2005(7) 0.2439(7) 0.038(2) Uani 1 1 d . . . . . H3 H -0.148934 -0.239840 0.180799 0.045 Uiso 1 1 calc R . . . . C17 C 0.1894(8) 0.3325(7) 0.2490(6) 0.040(2) Uani 1 1 d . . . . . H17 H 0.139612 0.260300 0.210994 0.048 Uiso 1 1 calc R . . . . C9 C 0.2851(7) 0.3066(6) 0.4985(6) 0.0289(17) Uani 1 1 d . . . . . H9 H 0.340202 0.379601 0.531088 0.035 Uiso 1 1 calc R . . . . C1 C -0.0170(7) -0.1949(6) 0.4057(7) 0.036(2) Uani 1 1 d . . . . . H1 H -0.013945 -0.231505 0.451516 0.043 Uiso 1 1 calc R . . . . C15 C 0.3351(8) 0.1567(8) 0.7667(7) 0.039(2) Uani 1 1 d . . . . . H15 H 0.311357 0.093119 0.784971 0.047 Uiso 1 1 calc R . . . . C13 C 0.4535(8) 0.3516(8) 0.8092(6) 0.040(2) Uani 1 1 d . . . . . H13 H 0.509319 0.418679 0.854532 0.048 Uiso 1 1 calc R . . . . C14 C 0.4172(8) 0.2545(8) 0.8341(7) 0.044(2) Uani 1 1 d . . . . . H14 H 0.449106 0.256597 0.897028 0.053 Uiso 1 1 calc R . . . . C18 C 0.2135(9) 0.4141(8) 0.2063(7) 0.048(2) Uani 1 1 d . . . . . H18 H 0.180574 0.396659 0.139548 0.057 Uiso 1 1 calc R . . . . C2 C -0.0917(8) -0.2530(7) 0.3121(7) 0.039(2) Uani 1 1 d . . . . . H2 H -0.137785 -0.328545 0.295209 0.047 Uiso 1 1 calc R . . . . C20 C 0.3340(8) 0.5434(7) 0.3578(7) 0.0364(19) Uani 1 1 d . . . . . H20 H 0.384637 0.615220 0.396548 0.044 Uiso 1 1 calc R . . . . C12 C 0.4029(7) 0.3442(7) 0.7138(6) 0.0341(18) Uani 1 1 d . . . . . H12 H 0.423950 0.406787 0.694417 0.041 Uiso 1 1 calc R . . . . C8 C 0.2196(6) 0.2743(6) 0.4007(5) 0.0241(15) Uani 1 1 d . . . . . C4 C -0.0284(7) -0.0863(6) 0.2707(6) 0.0301(17) Uani 1 1 d . . . . . H4A H -0.031861 -0.048624 0.225868 0.036 Uiso 1 1 calc R . . . . Cl6 Cl -0.0523(2) 0.6578(2) 0.04910(16) 0.0524(6) Uani 1 1 d . . . . . Cl5 Cl 0.2980(2) 0.73202(19) 0.12956(16) 0.0452(5) Uani 1 1 d . . . . . Cl3 Cl 0.47797(18) 0.59534(16) 0.60263(15) 0.0381(5) Uani 1 1 d . . . . . Cl7 Cl 0.0516(6) 0.9322(4) 0.8954(5) 0.0741(18) Uani 0.5 1 d . . P . . O6 O 0.3401(6) 1.0143(5) 0.9538(5) 0.0444(17) Uani 1 1 d . . . . . O3 O 0.2915(7) 0.5399(7) 0.0111(6) 0.067(2) Uani 1 1 d . . . . . H3A H 0.297753 0.599504 0.039180 0.101 Uiso 1 1 d G . . . . H3B H 0.221826 0.496255 -0.026164 0.101 Uiso 1 1 d G . . . . O4 O 0.3054(7) 0.5572(8) 0.7192(5) 0.066(2) Uani 1 1 d . . . . . H4B H 0.365359 0.582978 0.700353 0.099 Uiso 1 1 d G . . . . H4C H 0.244049 0.526665 0.670378 0.099 Uiso 1 1 d G . . . . O1 O 0.3786(7) 0.3388(8) 0.0753(8) 0.089(3) Uani 1 1 d . . . . . O5 O 0.3800(9) 0.8482(11) 0.9796(7) 0.118(5) Uani 1 1 d . . . . . O2 O 0.3798(14) 0.5443(14) -0.1172(8) 0.140(6) Uani 1 1 d . . . . . 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 Pt2 0.02591(19) 0.01681(18) 0.02930(19) 0.00644(13) 0.01305(13) 0.01146(14) Cl2 0.0314(9) 0.0170(8) 0.0393(10) 0.0043(7) 0.0144(8) 0.0097(7) Cl4 0.0472(12) 0.0316(10) 0.0427(11) 0.0156(9) 0.0180(9) 0.0205(9) N7 0.030(3) 0.018(3) 0.029(3) 0.004(3) 0.014(3) 0.013(3) N5 0.025(3) 0.021(3) 0.029(3) 0.007(3) 0.009(3) 0.013(3) N6 0.027(3) 0.021(3) 0.026(3) 0.005(3) 0.012(3) 0.013(3) N8 0.043(4) 0.025(4) 0.032(4) 0.011(3) 0.010(3) 0.015(3) C31 0.034(4) 0.023(4) 0.046(5) 0.014(4) 0.024(4) 0.017(4) C25 0.019(3) 0.022(4) 0.033(4) 0.008(3) 0.013(3) 0.012(3) C21 0.032(4) 0.030(4) 0.027(4) 0.006(3) 0.011(3) 0.017(4) C30 0.021(3) 0.028(4) 0.024(4) 0.007(3) 0.010(3) 0.012(3) C26 0.024(4) 0.022(4) 0.028(4) 0.005(3) 0.011(3) 0.013(3) C28 0.030(4) 0.027(4) 0.029(4) 0.007(3) 0.013(3) 0.017(3) C27 0.033(4) 0.027(4) 0.031(4) 0.009(3) 0.014(3) 0.018(4) C37 0.046(5) 0.029(4) 0.034(5) 0.003(4) 0.004(4) 0.017(4) C33 0.049(5) 0.036(5) 0.035(5) 0.015(4) 0.016(4) 0.024(4) C40 0.044(5) 0.026(5) 0.060(6) 0.016(4) 0.011(5) 0.015(4) C23 0.044(5) 0.035(5) 0.035(5) 0.014(4) 0.012(4) 0.023(4) C22 0.037(4) 0.036(5) 0.028(4) 0.007(3) 0.011(3) 0.021(4) C24 0.035(4) 0.022(4) 0.036(4) 0.012(3) 0.015(3) 0.017(3) C38 0.053(6) 0.031(5) 0.034(5) -0.004(4) -0.006(4) 0.012(4) C39 0.046(5) 0.022(4) 0.055(6) 0.001(4) 0.001(5) 0.012(4) C35 0.033(4) 0.021(4) 0.040(5) 0.015(3) 0.021(4) 0.013(3) C32 0.036(4) 0.024(4) 0.030(4) 0.007(3) 0.012(3) 0.013(4) C34 0.041(5) 0.028(4) 0.050(5) 0.018(4) 0.023(4) 0.020(4) C36 0.033(4) 0.022(4) 0.033(4) 0.010(3) 0.014(3) 0.016(3) C29 0.034(4) 0.029(4) 0.020(4) 0.006(3) 0.009(3) 0.017(4) Pt1 0.0302(2) 0.02223(19) 0.0370(2) 0.01478(14) 0.01828(15) 0.01719(15) Cl1 0.0431(11) 0.0348(11) 0.0567(13) 0.0303(10) 0.0272(10) 0.0243(9) N2 0.026(3) 0.022(3) 0.038(4) 0.011(3) 0.018(3) 0.017(3) N1 0.027(3) 0.021(3) 0.045(4) 0.010(3) 0.018(3) 0.016(3) N3 0.035(4) 0.031(4) 0.034(4) 0.018(3) 0.019(3) 0.024(3) N4 0.035(4) 0.022(3) 0.030(3) 0.014(3) 0.011(3) 0.013(3) C6 0.035(4) 0.019(4) 0.030(4) 0.006(3) 0.014(3) 0.017(3) C10 0.025(4) 0.020(4) 0.029(4) 0.008(3) 0.011(3) 0.014(3) C16 0.026(4) 0.024(4) 0.035(4) 0.009(3) 0.012(3) 0.016(3) C11 0.030(4) 0.029(4) 0.031(4) 0.011(3) 0.014(3) 0.022(4) C19 0.041(5) 0.035(5) 0.048(5) 0.028(4) 0.017(4) 0.019(4) C5 0.027(4) 0.024(4) 0.044(5) 0.013(3) 0.022(4) 0.016(3) C7 0.025(4) 0.024(4) 0.026(4) 0.009(3) 0.012(3) 0.012(3) C3 0.035(5) 0.024(4) 0.047(5) -0.002(4) 0.017(4) 0.013(4) C17 0.043(5) 0.031(5) 0.034(5) 0.009(4) 0.008(4) 0.012(4) C9 0.027(4) 0.024(4) 0.037(4) 0.006(3) 0.012(3) 0.013(3) C1 0.036(5) 0.019(4) 0.064(6) 0.015(4) 0.032(4) 0.015(4) C15 0.044(5) 0.038(5) 0.046(5) 0.021(4) 0.019(4) 0.026(4) C13 0.045(5) 0.040(5) 0.034(5) 0.012(4) 0.010(4) 0.021(4) C14 0.048(5) 0.051(6) 0.031(5) 0.014(4) 0.009(4) 0.025(5) C18 0.056(6) 0.037(5) 0.034(5) 0.015(4) 0.003(4) 0.014(5) C2 0.044(5) 0.017(4) 0.059(6) 0.010(4) 0.026(5) 0.015(4) C20 0.040(5) 0.022(4) 0.042(5) 0.010(4) 0.013(4) 0.012(4) C12 0.041(5) 0.028(4) 0.036(4) 0.008(3) 0.014(4) 0.019(4) C8 0.023(4) 0.021(4) 0.028(4) 0.007(3) 0.010(3) 0.011(3) C4 0.025(4) 0.023(4) 0.039(5) 0.011(3) 0.012(3) 0.009(3) Cl6 0.0621(15) 0.0492(13) 0.0350(11) 0.0051(10) -0.0025(10) 0.0295(12) Cl5 0.0521(13) 0.0475(13) 0.0372(11) 0.0086(9) 0.0175(10) 0.0264(11) Cl3 0.0409(11) 0.0259(10) 0.0402(11) 0.0053(8) 0.0109(9) 0.0138(9) Cl7 0.071(4) 0.038(3) 0.069(4) 0.007(2) -0.013(3) 0.010(3) O6 0.090(5) 0.049(4) 0.047(4) 0.040(3) 0.056(4) 0.055(4) O3 0.075(5) 0.056(5) 0.056(5) -0.002(4) 0.011(4) 0.032(4) O4 0.058(5) 0.089(6) 0.049(4) 0.028(4) 0.022(4) 0.032(5) O1 0.050(5) 0.102(7) 0.116(8) -0.013(6) 0.027(5) 0.054(5) O5 0.068(6) 0.180(12) 0.059(6) 0.059(7) 0.019(5) 0.020(7) O2 0.207(14) 0.261(18) 0.076(7) 0.081(9) 0.073(9) 0.194(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -4.5932 6.9264 '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 N7 Pt2 Cl2 99.30(18) . . ? N5 Pt2 Cl2 98.16(19) . . ? N5 Pt2 N7 162.5(3) . . ? N6 Pt2 Cl2 179.4(2) . . ? N6 Pt2 N7 81.2(3) . . ? N6 Pt2 N5 81.3(3) . . ? C31 N7 Pt2 113.1(5) . . ? C35 N7 Pt2 128.0(5) . . ? C35 N7 C31 118.9(7) . . ? C25 N5 Pt2 113.1(5) . . ? C21 N5 Pt2 128.3(5) . . ? C21 N5 C25 118.7(7) . . ? C30 N6 Pt2 118.0(5) . . ? C26 N6 Pt2 117.7(5) . . ? C26 N6 C30 124.3(7) . . ? C40 N8 C36 123.1(8) . . ? N7 C31 C30 114.5(7) . . ? C32 C31 N7 121.6(7) . . ? C32 C31 C30 123.7(8) . . ? N5 C25 C26 114.5(7) . . ? N5 C25 C24 122.3(7) . . ? C24 C25 C26 123.1(7) . . ? N5 C21 C22 121.1(8) . . ? N6 C30 C31 113.2(7) . . ? N6 C30 C29 118.8(7) . . ? C29 C30 C31 128.0(7) . . ? N6 C26 C25 113.3(6) . . ? N6 C26 C27 118.9(7) . . ? C27 C26 C25 127.8(7) . . ? C27 C28 C36 120.9(7) . . ? C29 C28 C27 119.7(7) . . ? C29 C28 C36 119.4(7) . . ? C26 C27 C28 119.0(7) . . ? C36 C37 C38 119.5(9) . . ? C34 C33 C32 119.3(8) . . ? N8 C40 C39 119.2(9) . . ? C24 C23 C22 118.8(8) . . ? C21 C22 C23 120.2(8) . . ? C25 C24 C23 118.8(8) . . ? C39 C38 C37 119.6(9) . . ? C40 C39 C38 120.1(8) . . ? N7 C35 C34 122.2(8) . . ? C31 C32 C33 118.6(8) . . ? C35 C34 C33 119.4(8) . . ? N8 C36 C28 117.7(7) . . ? N8 C36 C37 118.5(7) . . ? C37 C36 C28 123.7(7) . . ? C30 C29 C28 119.3(7) . . ? N2 Pt1 Cl1 177.27(18) . . ? N2 Pt1 N1 81.1(3) . . ? N2 Pt1 N3 81.2(3) . . ? N1 Pt1 Cl1 99.2(2) . . ? N3 Pt1 Cl1 98.41(19) . . ? N3 Pt1 N1 162.3(3) . . ? C6 N2 Pt1 118.9(5) . . ? C6 N2 C10 122.7(7) . . ? C10 N2 Pt1 118.3(5) . . ? C5 N1 Pt1 112.1(5) . . ? C1 N1 Pt1 127.3(6) . . ? C1 N1 C5 120.6(8) . . ? C11 N3 Pt1 113.7(5) . . ? C11 N3 C15 118.5(7) . . ? C15 N3 Pt1 127.8(6) . . ? C20 N4 C16 123.4(7) . . ? N2 C6 C5 112.1(7) . . ? N2 C6 C7 119.9(7) . . ? C7 C6 C5 128.1(7) . . ? N2 C10 C11 112.1(7) . . ? N2 C10 C9 119.8(7) . . ? C9 C10 C11 128.1(7) . . ? N4 C16 C17 116.5(7) . . ? N4 C16 C8 117.6(7) . . ? C17 C16 C8 125.9(7) . . ? N3 C11 C10 114.6(7) . . ? N3 C11 C12 122.5(8) . . ? C12 C11 C10 122.8(7) . . ? C20 C19 C18 117.4(8) . . ? N1 C5 C6 115.7(7) . . ? N1 C5 C4 120.6(7) . . ? C4 C5 C6 123.6(7) . . ? C6 C7 C8 118.2(7) . . ? C2 C3 C4 119.0(8) . . ? C16 C17 C18 121.0(8) . . ? C10 C9 C8 118.7(7) . . ? N1 C1 C2 120.6(9) . . ? N3 C15 C14 121.5(8) . . ? C12 C13 C14 117.5(9) . . ? C15 C14 C13 120.6(9) . . ? C17 C18 C19 120.7(9) . . ? C3 C2 C1 120.6(8) . . ? N4 C20 C19 121.0(8) . . ? C11 C12 C13 119.4(8) . . ? C7 C8 C16 118.7(7) . . ? C7 C8 C9 120.6(7) . . ? C9 C8 C16 120.7(7) . . ? C5 C4 C3 118.5(8) . . ? 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 Pt2 Cl2 2.2986(18) . ? Pt2 N7 2.024(6) . ? Pt2 N5 2.014(6) . ? Pt2 N6 1.935(6) . ? N7 C31 1.381(11) . ? N7 C35 1.357(10) . ? N5 C25 1.365(10) . ? N5 C21 1.348(10) . ? N6 C30 1.355(10) . ? N6 C26 1.334(10) . ? N8 C40 1.355(11) . ? N8 C36 1.358(10) . ? C31 C30 1.471(11) . ? C31 C32 1.361(12) . ? C25 C26 1.480(11) . ? C25 C24 1.375(11) . ? C21 C22 1.380(12) . ? C30 C29 1.377(11) . ? C26 C27 1.389(11) . ? C28 C27 1.407(11) . ? C28 C36 1.482(11) . ? C28 C29 1.399(11) . ? C37 C38 1.398(13) . ? C37 C36 1.377(12) . ? C33 C32 1.417(12) . ? C33 C34 1.389(13) . ? C40 C39 1.359(14) . ? C23 C22 1.384(12) . ? C23 C24 1.383(12) . ? C38 C39 1.384(15) . ? C35 C34 1.359(13) . ? Pt1 Cl1 2.2952(19) . ? Pt1 N2 1.919(6) . ? Pt1 N1 2.035(7) . ? Pt1 N3 2.015(7) . ? N2 C6 1.348(11) . ? N2 C10 1.358(10) . ? N1 C5 1.368(11) . ? N1 C1 1.334(10) . ? N3 C11 1.356(10) . ? N3 C15 1.356(12) . ? N4 C16 1.362(10) . ? N4 C20 1.332(11) . ? C6 C5 1.473(11) . ? C6 C7 1.393(11) . ? C10 C11 1.486(11) . ? C10 C9 1.378(11) . ? C16 C17 1.367(12) . ? C16 C8 1.480(11) . ? C11 C12 1.371(12) . ? C19 C18 1.384(13) . ? C19 C20 1.356(13) . ? C5 C4 1.385(12) . ? C7 C8 1.400(11) . ? C3 C2 1.370(14) . ? C3 C4 1.406(11) . ? C17 C18 1.367(13) . ? C9 C8 1.401(11) . ? C1 C2 1.379(14) . ? C15 C14 1.366(14) . ? C13 C14 1.399(13) . ? C13 C12 1.396(12) . ?