#------------------------------------------------------------------------------ #$Date: 2026-05-10 01:35:23 +0100 (Sun, 10 May 2026) $ #$Revision: 305917 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064407.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_7064407 loop_ _publ_author_name 'Li, Bing-Yu' 'Tong, Jin' 'Wang, Ji' 'Yu, Shu-Yan' _publ_section_title ; Self-Assembly of Tetraphenylethylene-Cored Metallacycles Linked by Stereo-isomerizable Ligands: Photo-induced E to Z isomerization within Supramolecular Structures ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ01109H _journal_year 2026 _chemical_formula_moiety 'C52 H38 N8 Pt2, 2(N O3)' _chemical_formula_sum 'C52 H38 N10 O6 Pt2' _chemical_formula_weight 1289.10 _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 geom _audit_creation_date 2026-01-28 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2026-03-04 deposited with the CCDC. 2026-05-04 downloaded from the CCDC. ; _cell_angle_alpha 94.852(3) _cell_angle_beta 92.025(3) _cell_angle_gamma 115.062(3) _cell_formula_units_Z 2 _cell_length_a 13.2560(9) _cell_length_b 13.9039(9) _cell_length_c 19.6838(13) _cell_measurement_reflns_used 9306 _cell_measurement_temperature 173.00 _cell_measurement_theta_max 53.98 _cell_measurement_theta_min 3.85 _cell_volume 3264.4(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 173.00 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_unetI/netI 0.0499 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 37431 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.988 _diffrn_reflns_theta_min 1.966 _exptl_absorpt_coefficient_mu 5.677 _exptl_absorpt_correction_T_max 0.7506 _exptl_absorpt_correction_T_min 0.4533 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1506 before and 0.0811 after correction. The Ratio of minimum to maximum transmission is 0.6039. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.311 _exptl_crystal_description block _exptl_crystal_F_000 1248 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _refine_diff_density_max 2.303 _refine_diff_density_min -1.819 _refine_diff_density_rms 0.146 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 607 _refine_ls_number_reflns 11888 _refine_ls_number_restraints 138 _refine_ls_restrained_S_all 1.151 _refine_ls_R_factor_all 0.0632 _refine_ls_R_factor_gt 0.0530 _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^)+(0.0956P)^2^+7.1540P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1583 _refine_ls_wR_factor_ref 0.1662 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9378 _reflns_number_total 11888 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01109h2.cif _cod_data_source_block tj _cod_database_code 7064407 _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 2. Restrained distances N9-O1 = N9-O3 1.25 with sigma of 0.02 N9-O2 1.24 with sigma of 0.02 N9-O1 \\sim N9-O2 \\sim N9-O3 with sigma of 0.02 O1-O2 \\sim O2-O3 \\sim O3-O1 with sigma of 0.04 3. Restrained planarity N9, O1, O2, O3 with sigma of 0.1 O4, N10, O5, O6 with sigma of 0.001 O3, N9, O1, O2 with sigma of 0.001 4. Uiso/Uaniso restraints and constraints N9 \\sim O1 \\sim O2 \\sim O3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C31) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 5. Rigid body (RIGU) restrains N9, O1, O2, O3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6.a Aromatic/amide H refined with riding coordinates: C40(H40), C1(H1), C52(H52), C42(H42), C13(H13), C19(H19), C11(H11), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C2(H2), C10(H10), C43(H43), C4(H4), C38(H38), C36(H36), C39(H39), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C18(H18), C3(H3), C7(H7), C9(H9), C15(H15), C51(H51), C16(H16), C8(H8), C50(H50), C49(H49), C44(H44), C46(H46), C45(H45) 6.b Fitted hexagon refined as free rotating group: C21(C22,C23,C24,C25,C26), C28(C29,C30,C31,C32,C33) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL tj_a.res in P-1 tj.res created by SHELXL-2018/3 at 20:20:18 on 28-Jan-2026 REM Old TITL TJ in P-1 REM SHELXT solution in P-1: R1 0.164, Rweak 0.004, Alpha 0.038 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C64 N4 O7 Pt2 CELL 1.34139 13.256 13.9039 19.6838 94.852 92.025 115.062 ZERR 2 0.0009 0.0009 0.0013 0.003 0.003 0.003 LATT 1 SFAC C H N O Pt DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP Pt -5.3886 5.5592 43704.6 UNIT 104 76 20 12 4 DFIX 1.25 N9 O1 N9 O3 FLAT N9 O1 O2 O3 RIGU N9 O1 O2 O3 DFIX 1.24 N9 O2 SIMU N9 O1 O2 O3 SADI N9 O1 N9 O2 N9 O3 SADI 0.04 O1 O2 O2 O3 O3 O1 FLAT 0.001 O4 N10 O5 O6 ISOR 0.001 0.002 O4 O6 O5 N10 O1 O2 O3 N9 FLAT 0.001 O3 N9 O1 O2 ISOR 0.001 0.002 C31 C23 ISOR 0.001 0.002 C32 C33 C30 ISOR 0.001 0.002 C24 ISOR 0.01 0.02 C23 C24 ISOR 0.001 0.002 C22 L.S. 80 PLAN 5 TEMP -100.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 53 acta OMIT -1 -1 1 OMIT 1 1 0 OMIT 2 0 2 REM REM REM WGHT 0.095600 7.154000 FVAR 0.29169 PT1 5 0.502435 0.526096 0.159350 11.00000 0.06519 0.04027 = 0.03944 0.00930 0.01242 0.03275 PT2 5 0.698447 0.713119 0.812394 11.00000 0.06885 0.03883 = 0.03917 0.00608 0.00874 0.03229 N1 3 0.607669 0.534291 0.087762 11.00000 0.06519 0.04767 = 0.03807 0.00457 0.00710 0.03382 N8 3 0.460679 0.573103 0.787197 11.00000 0.07157 0.03866 = 0.04259 0.01160 0.01518 0.03020 N10 3 0.327574 0.807662 0.912434 11.00000 0.04843 0.04813 = 0.05390 0.00140 0.00469 0.02477 N4 3 0.308925 0.421707 0.238488 11.00000 0.06562 0.03889 = 0.04474 0.00594 0.01107 0.02654 N3 3 0.392288 0.518373 0.227719 11.00000 0.06879 0.03675 = 0.04754 0.00865 0.01288 0.02768 N2 3 0.483944 0.635624 0.106181 11.00000 0.06503 0.04423 = 0.04696 0.01210 0.01301 0.03544 N6 3 0.713597 0.850834 0.863281 11.00000 0.08683 0.04368 = 0.04066 0.00852 0.00958 0.03466 N7 3 0.543228 0.666395 0.773529 11.00000 0.07356 0.03970 = 0.04938 0.00761 0.01028 0.03157 N5 3 0.856507 0.768411 0.851765 11.00000 0.07869 0.05302 = 0.04342 0.00474 0.00094 0.03996 C5 1 0.625511 0.611706 0.045891 11.00000 0.06048 0.04464 = 0.03949 0.01242 0.01209 0.02717 C6 1 0.558460 0.671808 0.059292 11.00000 0.06681 0.04583 = 0.04282 0.00953 0.00551 0.02717 C40 1 0.496881 0.712117 0.731286 11.00000 0.07188 0.04414 = 0.05112 0.01152 0.01111 0.03579 AFIX 43 H40 2 0.535639 0.777869 0.712867 11.00000 -1.20000 AFIX 0 O5 4 0.239858 0.752714 0.947370 11.00000 0.09075 0.09201 = 0.09660 0.00863 0.00617 0.04533 C1 1 0.659709 0.469280 0.077810 11.00000 0.07761 0.05075 = 0.04632 0.00025 0.00248 0.03866 AFIX 43 H1 2 0.647088 0.414865 0.106955 11.00000 -1.20000 AFIX 0 C52 1 0.629880 0.878931 0.873020 11.00000 0.08089 0.04061 = 0.05307 0.01043 0.00942 0.03405 AFIX 43 H52 2 0.556009 0.831257 0.855728 11.00000 -1.20000 AFIX 0 C42 1 0.366032 0.559373 0.754812 11.00000 0.06904 0.05583 = 0.03985 0.00530 0.00415 0.03702 AFIX 43 H42 2 0.296611 0.498831 0.755575 11.00000 -1.20000 AFIX 0 C13 1 0.249360 0.436445 0.286512 11.00000 0.07781 0.04453 = 0.04622 0.00939 0.01434 0.03987 AFIX 43 H13 2 0.188303 0.381112 0.304004 11.00000 -1.20000 AFIX 0 C19 1 0.188194 0.543341 0.412298 11.00000 0.06312 0.03950 = 0.05578 0.01033 0.01613 0.02962 AFIX 43 H19 2 0.188560 0.477057 0.420303 11.00000 -1.20000 AFIX 0 C11 1 0.378008 0.592670 0.269718 11.00000 0.08277 0.04437 = 0.04474 0.00577 0.02165 0.03768 AFIX 43 H11 2 0.423098 0.667437 0.272538 11.00000 -1.20000 AFIX 66 C21 1 0.000211 0.769126 0.444426 11.00000 0.08411 0.05584 = 0.04796 0.01094 0.01083 0.04941 C22 1 -0.080706 0.700759 0.394251 11.00000 0.08238 0.08130 = 0.08232 0.00887 0.00511 0.03597 AFIX 43 H22 2 -0.096242 0.627183 0.387980 11.00000 -1.20000 AFIX 65 C23 1 -0.138892 0.740042 0.353250 11.00000 0.10988 0.10937 = 0.10978 0.01211 0.00699 0.04732 AFIX 43 H23 2 -0.194196 0.693316 0.318957 11.00000 -1.20000 AFIX 65 C24 1 -0.116162 0.847694 0.362425 11.00000 0.10321 0.10255 = 0.10321 0.01170 0.00702 0.04500 AFIX 43 H24 2 -0.155930 0.874542 0.334403 11.00000 -1.20000 AFIX 65 C25 1 -0.035245 0.916062 0.412601 11.00000 0.14802 0.07645 = 0.07661 0.03150 0.03019 0.08629 AFIX 43 H25 2 -0.019710 0.989637 0.418871 11.00000 -1.20000 AFIX 65 C26 1 0.022942 0.876780 0.453602 11.00000 0.09922 0.06301 = 0.05273 0.00809 0.02046 0.05657 AFIX 43 H26 2 0.078246 0.923507 0.487894 11.00000 -1.20000 AFIX 0 C2 1 0.729830 0.480232 0.026865 11.00000 0.07394 0.06324 = 0.05377 0.00160 0.00934 0.04485 AFIX 43 H2 2 0.765511 0.433852 0.021024 11.00000 -1.20000 AFIX 0 C41 1 0.382675 0.645830 0.719683 11.00000 0.07467 0.04935 = 0.03897 0.01070 0.00676 0.03512 C48 1 0.819001 0.915926 0.889065 11.00000 0.09579 0.04950 = 0.05195 -0.00272 -0.00006 0.03651 C20 1 0.064460 0.727865 0.487327 11.00000 0.07022 0.04962 = 0.04838 0.00803 0.01167 0.04197 O6 4 0.365040 0.907181 0.927388 11.00000 0.11235 0.10977 = 0.11485 0.00743 0.00946 0.05229 C14 1 0.240428 0.594069 0.357405 11.00000 0.06764 0.04411 = 0.04881 0.00255 0.00736 0.03430 C17 1 0.130517 0.683757 0.444611 11.00000 0.06161 0.05120 = 0.04757 0.00802 0.01389 0.03573 C10 1 0.411493 0.679738 0.116932 11.00000 0.08230 0.04886 = 0.05465 0.01179 0.01338 0.04069 AFIX 43 H10 2 0.355782 0.650943 0.148000 11.00000 -1.20000 AFIX 0 C43 1 0.918652 0.714463 0.849016 11.00000 0.08318 0.06532 = 0.06120 -0.00038 -0.01678 0.03991 AFIX 43 H43 2 0.885653 0.642208 0.829165 11.00000 -1.20000 AFIX 0 C12 1 0.288193 0.544194 0.308074 11.00000 0.07022 0.04290 = 0.04526 0.00491 0.01096 0.03439 C37 1 0.301068 0.665930 0.676102 11.00000 0.06685 0.04343 = 0.04781 0.00790 0.00858 0.02864 C27 1 0.067842 0.735558 0.556262 11.00000 0.07366 0.04870 = 0.04779 0.01191 0.01741 0.04159 C4 1 0.695377 0.624269 -0.006419 11.00000 0.08538 0.06409 = 0.04554 0.02043 0.02155 0.03992 AFIX 43 H4 2 0.706648 0.678179 -0.035773 11.00000 -1.20000 AFIX 0 C38 1 0.339107 0.740323 0.629089 11.00000 0.06150 0.05859 = 0.06281 0.02504 0.00974 0.02822 AFIX 43 H38 2 0.416832 0.777064 0.624013 11.00000 -1.20000 AFIX 0 C36 1 0.188702 0.616497 0.684180 11.00000 0.08170 0.06013 = 0.05822 0.02945 0.00805 0.02843 AFIX 43 H36 2 0.162748 0.567301 0.717276 11.00000 -1.20000 AFIX 0 C39 1 0.261737 0.760922 0.589013 11.00000 0.07628 0.05795 = 0.06200 0.02999 0.02357 0.04141 AFIX 43 H39 2 0.287599 0.810446 0.556101 11.00000 -1.20000 AFIX 0 C34 1 0.147971 0.709573 0.597104 11.00000 0.06866 0.05486 = 0.04270 0.00723 0.01095 0.04103 AFIX 66 C28 1 -0.005906 0.772300 0.597259 11.00000 0.08558 0.05417 = 0.05442 0.02395 0.02583 0.04983 C29 1 -0.116710 0.743942 0.575543 11.00000 0.08684 0.06665 = 0.08991 0.03912 0.03818 0.05594 AFIX 43 H29 2 -0.148306 0.700070 0.533618 11.00000 -1.20000 AFIX 65 C30 1 -0.181285 0.779775 0.615168 11.00000 0.08355 0.08307 = 0.08398 0.01048 0.00702 0.03627 AFIX 43 H30 2 -0.257014 0.760393 0.600325 11.00000 -1.20000 AFIX 65 C31 1 -0.135056 0.843966 0.676511 11.00000 0.09387 0.09271 = 0.09355 0.01088 0.00896 0.04075 AFIX 43 H31 2 -0.179190 0.868455 0.703593 11.00000 -1.20000 AFIX 65 C32 1 -0.024252 0.872325 0.698228 11.00000 0.08662 0.08515 = 0.08489 0.00917 0.00809 0.03685 AFIX 43 H32 2 0.007343 0.916197 0.740152 11.00000 -1.20000 AFIX 65 C33 1 0.040324 0.836493 0.658603 11.00000 0.06970 0.06825 = 0.06873 0.00686 0.00629 0.03061 AFIX 43 H33 2 0.116054 0.855875 0.673445 11.00000 -1.20000 AFIX 0 C35 1 0.112162 0.636818 0.645049 11.00000 0.06225 0.06238 = 0.05105 0.02232 0.00880 0.02622 AFIX 43 H35 2 0.034724 0.600662 0.651136 11.00000 -1.20000 AFIX 0 C18 1 0.135000 0.587769 0.456101 11.00000 0.06397 0.04187 = 0.05558 0.01144 0.02395 0.03269 AFIX 43 H18 2 0.101426 0.552392 0.494186 11.00000 -1.20000 AFIX 0 C47 1 0.898655 0.869166 0.882273 11.00000 0.09021 0.05579 = 0.05232 -0.00563 -0.00641 0.03968 C3 1 0.748878 0.558244 -0.015980 11.00000 0.07636 0.06937 = 0.05880 0.00040 0.02441 0.03904 AFIX 43 H3 2 0.797784 0.566639 -0.051431 11.00000 -1.20000 AFIX 0 C7 1 0.568695 0.759066 0.026069 11.00000 0.07834 0.06831 = 0.05849 0.02318 0.01141 0.04480 AFIX 43 H7 2 0.625084 0.786764 -0.004741 11.00000 -1.20000 AFIX 0 C9 1 0.416102 0.764451 0.084428 11.00000 0.08109 0.06847 = 0.05825 0.01744 0.01600 0.05510 AFIX 43 H9 2 0.365175 0.794811 0.093419 11.00000 -1.20000 AFIX 0 O4 4 0.358330 0.759435 0.873701 11.00000 0.12900 0.12093 = 0.12042 0.01131 0.01602 0.05063 C15 1 0.239027 0.692728 0.348047 11.00000 0.12175 0.05775 = 0.06198 0.02135 0.04596 0.06004 AFIX 43 H15 2 0.275823 0.730826 0.311627 11.00000 -1.20000 AFIX 0 C51 1 0.649809 0.977368 0.908252 11.00000 0.10098 0.05324 = 0.04634 0.00161 0.01150 0.04867 AFIX 43 H51 2 0.590048 0.997065 0.914463 11.00000 -1.20000 AFIX 0 C16 1 0.183773 0.735033 0.392059 11.00000 0.12532 0.05582 = 0.05630 0.01606 0.03120 0.06141 AFIX 43 H16 2 0.183677 0.801683 0.384806 11.00000 -1.20000 AFIX 0 C8 1 0.496288 0.805545 0.038062 11.00000 0.10924 0.07886 = 0.06616 0.01688 0.00501 0.06898 AFIX 43 H8 2 0.501245 0.864547 0.015015 11.00000 -1.20000 AFIX 0 C50 1 0.752543 1.043146 0.932972 11.00000 0.15737 0.05561 = 0.06416 -0.01285 0.01177 0.06566 AFIX 43 H50 2 0.765894 1.109759 0.957551 11.00000 -1.20000 AFIX 0 C49 1 0.842330 1.015957 0.923417 11.00000 0.11219 0.05240 = 0.06687 -0.01232 0.00257 0.03231 AFIX 43 H49 2 0.916485 1.064150 0.939824 11.00000 -1.20000 AFIX 0 C44 1 1.030141 0.759729 0.874084 11.00000 0.09190 0.09706 = 0.08508 0.00240 -0.01079 0.05483 AFIX 43 H44 2 1.072975 0.719550 0.872871 11.00000 -1.20000 AFIX 0 C46 1 1.013617 0.923605 0.904653 11.00000 0.10303 0.07116 = 0.09268 -0.03389 -0.02489 0.04200 AFIX 43 H46 2 1.045362 0.997234 0.921465 11.00000 -1.20000 AFIX 0 C45 1 1.077398 0.869385 0.901751 11.00000 0.09426 0.09861 = 0.11275 -0.04723 -0.04597 0.04308 AFIX 43 H45 2 1.153940 0.904273 0.918160 11.00000 -1.20000 AFIX 0 N9 3 0.106648 0.616106 0.144550 11.00000 0.02541 0.02725 = 0.02887 -0.00105 0.00847 0.01521 O1 4 0.145700 0.539189 0.134475 11.00000 0.11165 0.10935 = 0.11512 0.01149 0.01223 0.05252 O2 4 0.133836 0.696304 0.120331 11.00000 0.24271 0.23392 = 0.24048 0.03544 0.02134 0.10179 O3 4 0.025375 0.588468 0.189654 11.00000 0.21676 0.22020 = 0.21682 0.02510 0.02505 0.09248 HKLF 4 REM tj_a.res in P-1 REM wR2 = 0.1662, GooF = S = 1.077, Restrained GooF = 1.151 for all data REM R1 = 0.0530 for 9378 Fo > 4sig(Fo) and 0.0632 for all 11888 data REM 607 parameters refined using 138 restraints END WGHT 0.0958 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12 -1 2 -0.1162 -0.5533 12 -1 3 4.7403 0.4205 12 -1 4 2.0018 -0.2133 12 -1 5 0.1213 -0.1235 12 -1 6 -2.0586 0.3665 12 -1 7 -0.5229 0.5879 12 -1 8 3.0925 -0.2755 12 -1 9 -0.1477 0.2616 12 -1 10 -0.6338 -0.3998 12 -1 11 2.3009 0.0399 12 -1 12 -0.1058 0.3061 12 0 0 -1.0802 -0.4105 12 0 1 -0.7240 0.8744 12 0 2 -3.4501 0.3008 12 0 3 1.4031 -0.8692 12 0 4 1.9069 0.2706 12 0 5 -0.6143 -0.0820 12 0 6 -0.3032 -0.0740 12 0 7 -1.1252 -0.0461 12 0 8 -0.8521 0.4654 12 0 9 -0.3837 0.1772 12 0 10 -1.6465 -0.0221 12 0 11 0.6306 0.0562 12 1 0 1.7634 0.4521 12 1 1 -2.2072 0.0029 12 1 2 -0.3699 -0.1075 12 1 3 1.1852 0.6777 12 1 4 -0.4198 -0.2607 12 1 5 -0.1440 -0.3118 12 1 6 2.2832 0.2148 12 1 7 -0.5068 -0.0565 12 1 8 2.1247 -0.3765 12 1 9 -4.5907 -0.4319 12 1 10 -1.5290 0.0534 12 2 0 0.9826 -1.8098 12 2 1 0.4143 -0.0004 12 2 2 -0.5494 -0.0697 12 2 3 -0.5604 -0.3261 12 2 4 0.5902 0.0010 12 2 5 -1.1723 0.7135 12 2 6 -0.1369 -0.5326 12 2 7 3.5986 -0.0009 12 2 8 3.8234 0.4849 12 3 0 -2.4705 2.0543 12 3 1 2.9432 -0.7467 12 3 2 1.2498 -0.2781 12 3 3 -1.0891 -0.2673 12 3 4 0.0541 0.0010 12 3 5 -1.8086 0.0244 12 3 6 -0.8017 0.5352 12 4 0 -3.4142 -1.0409 12 4 1 0.3282 1.1919 12 4 2 1.6458 0.2487 12 4 3 0.2395 -0.2010 13 -14 0 -0.3210 -4.3572 13 -14 1 0.9100 0.5070 13 -14 2 0.5384 1.0650 13 -14 3 -0.0553 0.7282 13 -14 4 -0.3137 0.2047 13 -14 5 0.8200 -1.1101 13 -13 0 -0.5062 0.8612 13 -13 1 0.7123 -2.0078 13 -13 2 -1.3397 -0.0159 13 -13 3 -0.4037 1.2882 13 -13 4 -0.1555 -0.4760 13 -13 5 0.5047 -0.6636 13 -13 6 0.6011 1.0305 13 -13 7 -0.6228 0.9136 13 -13 8 -1.3075 -1.0685 13 -12 0 1.3830 0.2413 13 -12 1 0.9177 0.5515 13 -12 2 -0.9272 -0.2397 13 -12 3 -0.1673 -0.6254 13 -12 4 0.7261 0.1602 13 -12 5 -0.4573 -0.0933 13 -12 6 0.8727 0.1274 13 -12 7 -1.1738 0.2607 13 -12 8 -1.4487 -0.4874 13 -12 9 -1.3911 0.1404 13 -12 10 -0.3256 -0.0543 13 -11 0 -1.2624 0.8419 13 -11 1 0.2412 -0.1437 13 -11 2 -1.0100 0.6753 13 -11 3 0.5092 0.0046 13 -11 4 0.8438 -0.2529 13 -11 5 1.1490 -0.4732 13 -11 6 1.7759 0.5157 13 -11 7 0.1767 -0.0203 13 -11 8 1.8112 -0.5276 13 -11 9 0.4854 0.2665 13 -11 10 -1.2172 0.4194 13 -11 11 3.4379 0.0288 13 -10 0 -0.7161 -3.0216 13 -10 1 1.9368 1.0235 13 -10 2 -1.3506 -0.3604 13 -10 3 -0.5564 -0.1317 13 -10 4 -1.5116 -0.0368 13 -10 5 -0.4105 0.4414 13 -10 6 -0.0941 -0.1158 13 -10 7 0.3733 -0.2737 13 -10 8 -1.7791 0.0045 13 -10 9 1.5286 -0.5342 13 -10 10 -2.6951 -0.4501 13 -10 11 3.0627 -0.3158 13 -10 12 1.1903 0.3131 13 -9 0 1.4164 1.7329 13 -9 1 1.0172 -1.5086 13 -9 2 2.6394 0.0219 13 -9 3 -1.1331 0.1399 13 -9 4 0.8396 -0.4094 13 -9 5 -1.5801 0.3246 13 -9 6 0.3078 0.3842 13 -9 7 3.0826 0.0259 13 -9 8 2.1711 -0.0940 13 -9 9 -0.7832 0.7485 13 -9 10 -3.1956 -0.0905 13 -9 11 2.6625 -0.1987 13 -9 12 2.4861 0.5604 13 -8 0 -0.7600 1.2252 13 -8 1 -0.0173 0.8131 13 -8 2 -0.4797 -0.2648 13 -8 3 0.0567 -0.5291 13 -8 4 1.0490 0.5444 13 -8 5 -3.2859 -0.4045 13 -8 6 -4.7316 -0.0802 13 -8 7 -0.4991 0.0900 13 -8 8 3.3934 0.1904 13 -8 9 -2.5216 0.0615 13 -8 10 -6.5516 -0.0954 13 -8 11 -2.2560 0.0409 13 -8 12 1.1229 -0.4760 13 -7 0 -0.2958 -1.7823 13 -7 1 0.1131 0.3264 13 -7 2 0.0703 0.7004 13 -7 3 1.6794 0.3867 13 -7 4 0.6564 -0.3331 13 -7 5 0.3929 -0.0078 13 -7 6 -2.6120 0.1086 13 -7 7 -0.6429 -0.5024 13 -7 8 5.1449 0.0920 13 -7 9 1.0271 -0.3395 13 -7 10 0.5018 0.0730 13 -7 11 -2.2534 -0.1031 13 -7 12 3.1972 0.4630 13 -7 13 0.6338 -0.0009 13 -6 0 -1.8552 -0.1072 13 -6 1 -0.8602 -0.5111 13 -6 2 5.1267 -0.6802 13 -6 3 0.7832 0.4291 13 -6 4 4.2083 0.0412 13 -6 5 -2.7730 0.2214 13 -6 6 2.0170 -0.1471 13 -6 7 -1.6616 0.3216 13 -6 8 1.0685 0.0226 13 -6 9 -0.9701 -0.0165 13 -6 10 -1.0789 -0.3713 13 -6 11 -0.3215 0.1160 13 -6 12 -0.2532 -0.1865 13 -6 13 0.7244 0.6705 13 -5 0 -2.7202 0.8569 13 -5 1 -4.2676 -0.3136 13 -5 2 -0.3362 0.4139 13 -5 3 1.1558 -0.8124 13 -5 4 0.0659 -0.1744 13 -5 5 -0.1100 0.3583 13 -5 6 -0.5169 0.4011 13 -5 7 3.4437 -0.0081 13 -5 8 -0.1392 0.0834 13 -5 9 -0.6560 0.5525 13 -5 10 -1.9260 -0.0751 13 -5 11 1.9544 -0.2284 13 -5 12 -0.2446 -0.2376 13 -4 0 0.8627 0.7569 13 -4 1 -1.8265 0.6775 13 -4 2 -0.6983 -0.1563 13 -4 3 0.3249 0.1696 13 -4 4 -1.6103 0.0799 13 -4 5 1.0103 -0.8046 13 -4 6 -2.9777 -0.2698 13 -4 7 5.6042 -0.0450 13 -4 8 0.3748 0.1014 13 -4 9 -0.3722 -0.5492 13 -4 10 -0.8921 0.2139 13 -4 11 1.6804 -0.0028 13 -4 12 3.3403 -0.5619 13 -3 0 -0.2431 -2.4681 13 -3 1 2.7064 0.2418 13 -3 2 -2.2748 0.1736 13 -3 3 1.0266 0.0722 13 -3 4 -0.3369 0.0709 13 -3 5 -5.5007 0.7322 13 -3 6 0.8096 -0.0344 13 -3 7 -1.8324 -0.2011 13 -3 8 3.1933 0.2981 13 -3 9 -0.6292 -0.0659 13 -3 10 -1.7211 0.2232 13 -3 11 2.7307 -0.2619 13 -2 0 -3.7116 2.1002 13 -2 1 2.7697 -1.0941 13 -2 2 1.9589 -0.2734 13 -2 3 2.3827 0.2492 13 -2 4 1.2050 -0.3291 13 -2 5 -0.4583 -0.1308 13 -2 6 -2.4457 0.2404 13 -2 7 -0.8990 0.4288 13 -2 8 -2.3219 -0.5255 13 -2 9 0.4873 0.2985 13 -2 10 -2.9452 -0.2232 13 -2 11 -1.4374 0.1759 13 -1 0 -7.2348 -0.5712 13 -1 1 0.1357 0.6856 13 -1 2 0.3779 0.1432 13 -1 3 0.5445 -0.7898 13 -1 4 0.1869 0.2622 13 -1 5 2.9748 -0.1838 13 -1 6 0.2858 -0.2300 13 -1 7 0.2661 -0.1512 13 -1 8 0.5124 0.3265 13 -1 9 -0.4481 0.3244 13 -1 10 1.3848 0.4396 13 0 0 -1.9518 0.2467 13 0 1 -4.8562 0.2349 13 0 2 4.4582 -0.1241 13 0 3 -1.9088 0.4100 13 0 4 -2.1681 0.0490 13 0 5 1.3150 -0.1325 13 0 6 0.8894 0.2608 13 0 7 0.4064 -0.2860 13 0 8 1.7371 -0.3017 13 1 0 -0.7582 -1.4984 13 1 1 -1.8700 0.2398 13 1 2 -0.3473 -0.0726 13 1 3 1.4779 -0.0044 13 1 4 -0.8013 0.0258 13 1 5 -1.2432 0.1978 13 1 6 -2.0177 -0.2512 13 2 0 1.9178 2.1739 13 2 1 0.4103 -0.8674 13 2 2 -1.6104 -0.5828 13 2 3 0.6002 -0.2885 13 2 4 1.5417 0.4269 14 -13 0 -0.3825 0.9079 14 -13 1 0.9062 0.7045 14 -13 2 0.9520 -0.1234 14 -13 3 -1.4832 -0.3065 14 -13 4 -1.7050 0.2000 14 -12 0 -1.8966 0.2408 14 -12 1 0.5198 -0.3593 14 -12 2 1.5664 0.2424 14 -12 3 -0.8781 0.3317 14 -12 4 -1.8831 0.4501 14 -12 5 1.8944 -0.2534 14 -12 6 -0.6408 -0.0065 14 -12 7 -0.0152 -0.5083 14 -11 0 -1.7358 -2.6582 14 -11 1 -0.6256 0.4225 14 -11 2 -0.7414 -0.6198 14 -11 3 0.1877 0.2955 14 -11 4 -0.8599 -0.1073 14 -11 5 1.9013 0.4285 14 -11 6 0.3312 -0.2800 14 -11 7 2.1385 -0.2130 14 -11 8 -0.4818 0.8866 14 -10 0 0.0145 1.7082 14 -10 1 -0.6003 -1.5520 14 -10 2 1.9543 0.3492 14 -10 3 -1.8712 0.0335 14 -10 4 -0.8859 -0.8134 14 -10 5 -1.9374 -0.2628 14 -10 6 -0.0125 0.3798 14 -10 7 -0.6922 0.0613 14 -10 8 -0.1714 -0.2564 14 -10 9 -3.7386 -0.2435 14 -9 0 -0.4474 0.3985 14 -9 1 0.9974 0.9169 14 -9 2 0.8054 0.1804 14 -9 3 3.3704 -0.4611 14 -9 4 -0.6148 0.3547 14 -9 5 -0.4610 -0.3056 14 -9 6 1.0837 0.1219 14 -9 7 -0.4768 -0.0668 14 -9 8 2.8433 0.3086 14 -9 9 -2.5509 -0.0677 14 -9 10 1.7739 0.1175 14 -8 0 0.2611 -1.2905 14 -8 1 -1.9499 0.4742 14 -8 2 -1.1410 0.4187 14 -8 3 0.8680 -0.0582 14 -8 4 -0.2736 -0.1434 14 -8 5 -0.2648 0.4711 14 -8 6 -1.8782 0.2079 14 -8 7 -1.1911 -0.3638 14 -8 8 -0.2108 0.1285 14 -8 9 -1.2298 -0.1850 14 -8 10 -1.4604 0.1249 14 -7 0 0.8482 -0.1489 14 -7 1 -1.3736 -0.2916 14 -7 2 -0.2103 -0.7213 14 -7 3 0.3209 0.2979 14 -7 4 1.1901 0.1929 14 -7 5 -2.1332 0.1893 14 -7 6 1.3642 -0.3101 14 -7 7 -0.4418 0.4735 14 -7 8 2.2555 -0.2779 14 -7 9 2.3113 0.1066 14 -7 10 -0.2508 -0.6891 14 -6 0 0.9537 1.2556 14 -6 1 -1.8543 -0.5072 14 -6 2 -0.2332 0.2211 14 -6 3 6.8478 -0.4837 14 -6 4 -2.5593 -0.2819 14 -6 5 3.6350 -0.0837 14 -6 6 -3.8454 0.2557 14 -6 7 2.6163 -0.1731 14 -6 8 -0.3838 0.2250 14 -6 9 1.4556 0.3523 14 -6 10 -1.7484 0.2473 14 -5 0 -0.2678 0.0535 14 -5 1 -2.4151 0.6398 14 -5 2 -2.2176 -0.0236 14 -5 3 1.0379 0.1556 14 -5 4 -1.2450 0.2301 14 -5 5 -1.1342 -0.6095 14 -5 6 1.2628 0.2970 14 -5 7 -1.3917 0.1987 14 -5 8 2.3654 0.0617 14 -5 9 3.1107 0.0350 14 -5 10 -1.8549 0.3107 14 -4 0 0.7387 -1.8261 14 -4 1 2.3874 0.3261 14 -4 2 0.1364 0.1666 14 -4 3 0.3753 0.0527 14 -4 4 -2.1258 -0.1793 14 -4 5 -2.0918 0.2927 14 -4 6 1.7955 -0.3536 14 -4 7 -4.2593 -0.7083 14 -4 8 3.6789 0.0068 14 -4 9 1.3051 0.2491 14 -3 0 -1.7752 1.7827 14 -3 1 0.4611 -0.9497 14 -3 2 4.1298 -0.2904 14 -3 3 -0.4862 0.0990 14 -3 4 -0.9135 -0.2590 14 -3 5 -0.5474 0.4080 14 -3 6 -1.5102 0.1198 14 -3 7 -1.1865 0.3315 14 -3 8 -0.6420 -0.1301 14 -2 0 -0.1716 -0.2776 14 -2 1 -1.2670 0.7556 14 -2 2 0.8019 0.2760 14 -2 3 2.1082 -0.2998 14 -2 4 0.1107 0.2174 14 -2 5 1.8507 -0.3861 14 -2 6 -1.4697 -0.2429 14 -2 7 -1.3609 -0.4377 14 -1 0 1.9066 -0.1072 14 -1 1 -1.3471 -0.0087 14 -1 2 -0.7619 -0.2358 14 -1 3 -1.9632 0.2360 14 -1 4 0.8482 0.0300 14 -1 5 -0.0370 0.1901 14 -1 6 1.7186 -0.0130 14 0 0 0.1495 -0.9405 14 0 1 3.7211 -0.1212 14 0 2 -1.2400 0.5578 14 0 3 1.3536 0.0089 14 0 4 -1.8043 -0.5622 14 1 0 -2.2799 1.4885 15 -11 0 0.9937 2.2760 15 -11 1 0.3243 -0.6850 15 -11 2 -1.4545 -0.7214 15 -11 3 -1.9629 -0.8401 15 -11 4 0.6416 0.0451 15 -10 0 2.1870 0.6665 15 -10 1 0.4803 1.1279 15 -10 2 0.0900 -0.0159 15 -10 3 1.9170 -0.2644 15 -10 4 -3.2766 0.5077 15 -10 5 0.3520 -0.7703 15 -10 6 -0.2110 -0.7093 15 -9 0 0.5237 -1.3934 15 -9 1 -1.8360 0.0016 15 -9 2 2.3296 0.2556 15 -9 3 1.9516 0.5478 15 -9 4 0.2169 0.0656 15 -9 5 0.5742 0.0497 15 -9 6 0.9046 -0.1242 15 -8 0 -1.0851 0.1635 15 -8 1 -1.5344 -0.2499 15 -8 2 -0.0968 -0.2443 15 -8 3 -0.3416 0.1597 15 -8 4 -1.3423 -0.1927 15 -8 5 0.4572 0.1013 15 -8 6 0.0383 -0.0299 15 -8 7 0.4332 0.8864 15 -7 0 0.0022 1.0956 15 -7 1 -1.2913 -0.3914 15 -7 2 0.7821 0.2690 15 -7 3 -0.7423 -0.4316 15 -7 4 -1.2843 -0.1448 15 -7 5 2.3047 0.0138 15 -7 6 -3.0641 0.0462 15 -7 7 1.4258 -0.3715 15 -6 0 0.9147 -0.1075 15 -6 1 0.1223 1.0641 15 -6 2 0.0579 -0.1611 15 -6 3 -0.3955 -0.1513 15 -6 4 4.5768 0.2925 15 -6 5 -0.2664 -0.4207 15 -6 6 1.7423 -0.3643 15 -6 7 -3.5450 0.1350 15 -5 0 0.0725 -1.4546 15 -5 1 -0.9620 -0.1904 15 -5 2 -1.3747 0.1234 15 -5 3 -2.3948 0.3177 15 -5 4 1.4922 -0.0367 15 -5 5 1.1630 0.4197 15 -5 6 -1.2177 -0.3402 15 -4 0 -1.3239 1.5454 15 -4 1 -0.9737 -0.7666 15 -4 2 1.2341 -0.1551 15 -4 3 0.4130 0.1075 15 -4 4 -0.6608 -0.0542 15 -4 5 0.5780 -0.0063 15 -3 0 -0.9470 -0.1396 15 -3 1 -3.2809 0.5204 15 -3 2 -0.1135 0.0789 15 -3 3 3.6556 -0.2562 15 -3 4 0.0005 0.4945 15 -2 0 -0.1251 0.1733 15 -2 1 -2.0307 0.1954 15 -2 2 -2.7586 -0.3707 0 0 0 0.0 0.0 ; _shelx_fab_checksum 22504 _olex2_submission_special_instructions 'No special instructions were received' 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 0.50244(3) 0.52610(2) 0.15935(2) 0.04425(12) Uani 1 1 d . . . . . Pt2 Pt 0.69845(3) 0.71312(2) 0.81239(2) 0.04551(12) Uani 1 1 d . . . . . N1 N 0.6077(5) 0.5343(5) 0.0878(3) 0.0469(14) Uani 1 1 d . . . . . N8 N 0.4607(5) 0.5731(4) 0.7872(3) 0.0479(14) Uani 1 1 d . . . . . N10 N 0.3276(4) 0.8077(5) 0.9124(2) 0.0490(14) Uani 1 1 d . U . . . N4 N 0.3089(5) 0.4217(4) 0.2385(3) 0.0480(14) Uani 1 1 d . . . . . N3 N 0.3923(5) 0.5184(4) 0.2277(3) 0.0488(14) Uani 1 1 d . . . . . N2 N 0.4839(5) 0.6356(5) 0.1062(3) 0.0472(14) Uani 1 1 d . . . . . N6 N 0.7136(6) 0.8508(5) 0.8633(3) 0.0544(16) Uani 1 1 d . . . . . N7 N 0.5432(6) 0.6664(5) 0.7735(3) 0.0514(15) Uani 1 1 d . . . . . N5 N 0.8565(6) 0.7684(5) 0.8518(3) 0.0544(16) Uani 1 1 d . . . . . C5 C 0.6255(6) 0.6117(6) 0.0459(3) 0.0459(16) Uani 1 1 d . . . . . C6 C 0.5585(7) 0.6718(6) 0.0593(4) 0.0504(17) Uani 1 1 d . . . . . C40 C 0.4969(7) 0.7121(6) 0.7313(4) 0.0514(18) Uani 1 1 d . . . . . H40 H 0.535639 0.777869 0.712867 0.062 Uiso 1 1 calc R U . . . O5 O 0.2399(6) 0.7527(6) 0.9474(4) 0.091(2) Uani 1 1 d . U . . . C1 C 0.6597(7) 0.4693(6) 0.0778(4) 0.0547(19) Uani 1 1 d . . . . . H1 H 0.647088 0.414865 0.106955 0.066 Uiso 1 1 calc R U . . . C52 C 0.6299(8) 0.8789(6) 0.8730(4) 0.0550(19) Uani 1 1 d . . . . . H52 H 0.556009 0.831257 0.855728 0.066 Uiso 1 1 calc R U . . . C42 C 0.3660(7) 0.5594(6) 0.7548(4) 0.0513(18) Uani 1 1 d . . . . . H42 H 0.296611 0.498831 0.755575 0.062 Uiso 1 1 calc R U . . . C13 C 0.2494(7) 0.4364(6) 0.2865(4) 0.0509(18) Uani 1 1 d . . . . . H13 H 0.188303 0.381112 0.304004 0.061 Uiso 1 1 calc R U . . . C19 C 0.1882(6) 0.5433(6) 0.4123(4) 0.0495(17) Uani 1 1 d . . . . . H19 H 0.188560 0.477057 0.420303 0.059 Uiso 1 1 calc R U . . . C11 C 0.3780(7) 0.5927(6) 0.2697(4) 0.0532(19) Uani 1 1 d . . . . . H11 H 0.423098 0.667437 0.272538 0.064 Uiso 1 1 calc R U . . . C21 C 0.0002(5) 0.7691(4) 0.4444(3) 0.0554(19) Uani 1 1 d G . . . . C22 C -0.0807(6) 0.7008(4) 0.3943(3) 0.082(3) Uani 1 1 d G U . . . H22 H -0.096242 0.627183 0.387980 0.098 Uiso 1 1 calc R U . . . C23 C -0.1389(6) 0.7400(6) 0.3533(3) 0.110(4) Uani 1 1 d G U . . . H23 H -0.194196 0.693316 0.318957 0.132 Uiso 1 1 calc R U . . . C24 C -0.1162(6) 0.8477(6) 0.3624(3) 0.103(4) Uani 1 1 d G U . . . H24 H -0.155930 0.874542 0.334403 0.123 Uiso 1 1 calc R U . . . C25 C -0.0352(6) 0.9161(4) 0.4126(3) 0.085(3) Uani 1 1 d G . . . . H25 H -0.019710 0.989637 0.418871 0.102 Uiso 1 1 calc R U . . . C26 C 0.0229(5) 0.8768(4) 0.4536(3) 0.064(2) Uani 1 1 d G . . . . H26 H 0.078246 0.923507 0.487894 0.076 Uiso 1 1 calc R U . . . C2 C 0.7298(7) 0.4802(7) 0.0269(4) 0.058(2) Uani 1 1 d . . . . . H2 H 0.765511 0.433852 0.021024 0.070 Uiso 1 1 calc R U . . . C41 C 0.3827(7) 0.6458(6) 0.7197(4) 0.0509(18) Uani 1 1 d . . . . . C48 C 0.8190(9) 0.9159(7) 0.8891(4) 0.065(2) Uani 1 1 d . . . . . C20 C 0.0645(7) 0.7279(6) 0.4873(4) 0.0501(17) Uani 1 1 d . . . . . O6 O 0.3650(7) 0.9072(7) 0.9274(4) 0.111(3) Uani 1 1 d . U . . . C14 C 0.2404(7) 0.5941(6) 0.3574(4) 0.0500(17) Uani 1 1 d . . . . . C17 C 0.1305(6) 0.6838(6) 0.4446(4) 0.0490(17) Uani 1 1 d . . . . . C10 C 0.4115(7) 0.6797(6) 0.1169(4) 0.057(2) Uani 1 1 d . . . . . H10 H 0.355782 0.650943 0.148000 0.068 Uiso 1 1 calc R U . . . C43 C 0.9187(8) 0.7145(7) 0.8490(4) 0.068(2) Uani 1 1 d . . . . . H43 H 0.885653 0.642208 0.829165 0.082 Uiso 1 1 calc R U . . . C12 C 0.2882(7) 0.5442(6) 0.3081(4) 0.0491(17) Uani 1 1 d . . . . . C37 C 0.3011(7) 0.6659(6) 0.6761(4) 0.0507(17) Uani 1 1 d . . . . . C27 C 0.0678(7) 0.7356(6) 0.5563(4) 0.0506(18) Uani 1 1 d . . . . . C4 C 0.6954(8) 0.6243(7) -0.0064(4) 0.061(2) Uani 1 1 d . . . . . H4 H 0.706648 0.678179 -0.035773 0.073 Uiso 1 1 calc R U . . . C38 C 0.3391(7) 0.7403(6) 0.6291(4) 0.059(2) Uani 1 1 d . . . . . H38 H 0.416832 0.777064 0.624013 0.071 Uiso 1 1 calc R U . . . C36 C 0.1887(8) 0.6165(7) 0.6842(4) 0.066(2) Uani 1 1 d . . . . . H36 H 0.162748 0.567301 0.717276 0.079 Uiso 1 1 calc R U . . . C39 C 0.2617(7) 0.7609(6) 0.5890(4) 0.059(2) Uani 1 1 d . . . . . H39 H 0.287599 0.810446 0.556101 0.071 Uiso 1 1 calc R U . . . C34 C 0.1480(7) 0.7096(6) 0.5971(4) 0.0501(17) Uani 1 1 d . . . . . C28 C -0.0059(4) 0.7723(4) 0.5973(3) 0.056(2) Uani 1 1 d G . . . . C29 C -0.1167(5) 0.7439(4) 0.5755(2) 0.070(3) Uani 1 1 d G . . . . H29 H -0.148306 0.700070 0.533618 0.084 Uiso 1 1 calc R U . . . C30 C -0.1813(4) 0.7798(5) 0.6152(3) 0.083(3) Uani 1 1 d G U . . . H30 H -0.257014 0.760393 0.600325 0.100 Uiso 1 1 calc R U . . . C31 C -0.1351(5) 0.8440(6) 0.6765(3) 0.093(3) Uani 1 1 d G U . . . H31 H -0.179190 0.868455 0.703593 0.112 Uiso 1 1 calc R U . . . C32 C -0.0243(5) 0.8723(5) 0.6982(3) 0.086(3) Uani 1 1 d G U . . . H32 H 0.007343 0.916197 0.740152 0.103 Uiso 1 1 calc R U . . . C33 C 0.0403(4) 0.8365(5) 0.6586(3) 0.069(2) Uani 1 1 d G U . . . H33 H 0.116054 0.855875 0.673445 0.082 Uiso 1 1 calc R U . . . C35 C 0.1122(7) 0.6368(7) 0.6450(4) 0.0576(19) Uani 1 1 d . . . . . H35 H 0.034724 0.600662 0.651136 0.069 Uiso 1 1 calc R U . . . C18 C 0.1350(6) 0.5878(6) 0.4561(4) 0.0494(17) Uani 1 1 d . . . . . H18 H 0.101426 0.552392 0.494186 0.059 Uiso 1 1 calc R U . . . C47 C 0.8987(8) 0.8692(7) 0.8823(4) 0.064(2) Uani 1 1 d . . . . . C3 C 0.7489(8) 0.5582(7) -0.0160(4) 0.065(2) Uani 1 1 d . . . . . H3 H 0.797784 0.566639 -0.051431 0.078 Uiso 1 1 calc R U . . . C7 C 0.5687(8) 0.7591(7) 0.0261(4) 0.063(2) Uani 1 1 d . . . . . H7 H 0.625084 0.786764 -0.004741 0.075 Uiso 1 1 calc R U . . . C9 C 0.4161(8) 0.7645(7) 0.0844(4) 0.060(2) Uani 1 1 d . . . . . H9 H 0.365175 0.794811 0.093419 0.072 Uiso 1 1 calc R U . . . O4 O 0.3583(7) 0.7594(8) 0.8737(4) 0.124(3) Uani 1 1 d . U . . . C15 C 0.2390(9) 0.6927(7) 0.3480(4) 0.071(3) Uani 1 1 d . . . . . H15 H 0.275823 0.730826 0.311627 0.085 Uiso 1 1 calc R U . . . C51 C 0.6498(9) 0.9774(7) 0.9083(4) 0.062(2) Uani 1 1 d . . . . . H51 H 0.590048 0.997065 0.914463 0.074 Uiso 1 1 calc R U . . . C16 C 0.1838(9) 0.7350(7) 0.3921(4) 0.070(3) Uani 1 1 d . . . . . H16 H 0.183677 0.801683 0.384806 0.084 Uiso 1 1 calc R U . . . C8 C 0.4963(9) 0.8055(8) 0.0381(5) 0.074(3) Uani 1 1 d . . . . . H8 H 0.501245 0.864547 0.015015 0.089 Uiso 1 1 calc R U . . . C50 C 0.7525(11) 1.0431(8) 0.9330(5) 0.087(3) Uani 1 1 d . . . . . H50 H 0.765894 1.109759 0.957551 0.104 Uiso 1 1 calc R U . . . C49 C 0.8423(10) 1.0160(7) 0.9234(5) 0.079(3) Uani 1 1 d . . . . . H49 H 0.916485 1.064150 0.939824 0.095 Uiso 1 1 calc R U . . . C44 C 1.0301(9) 0.7597(9) 0.8741(6) 0.087(3) Uani 1 1 d . . . . . H44 H 1.072975 0.719550 0.872871 0.105 Uiso 1 1 calc R U . . . C46 C 1.0136(10) 0.9236(9) 0.9047(6) 0.091(3) Uani 1 1 d . . . . . H46 H 1.045362 0.997234 0.921465 0.109 Uiso 1 1 calc R U . . . C45 C 1.0774(10) 0.8694(10) 0.9018(6) 0.106(4) Uani 1 1 d . . . . . H45 H 1.153940 0.904273 0.918160 0.128 Uiso 1 1 calc R U . . . N9 N 0.1066(3) 0.6161(3) 0.1446(2) 0.0259(9) Uani 1 1 d D U . . . O1 O 0.1457(7) 0.5392(6) 0.1345(4) 0.110(2) Uani 1 1 d D U . . . O2 O 0.1338(11) 0.6963(10) 0.1203(7) 0.238(5) Uani 1 1 d D U . . . O3 O 0.0254(10) 0.5885(12) 0.1897(7) 0.218(5) Uani 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0652(2) 0.04027(18) 0.03944(18) 0.00930(13) 0.01242(14) 0.03275(16) Pt2 0.0689(2) 0.03883(18) 0.03917(18) 0.00608(13) 0.00874(14) 0.03229(16) N1 0.065(4) 0.048(3) 0.038(3) 0.005(3) 0.007(3) 0.034(3) N8 0.072(4) 0.039(3) 0.043(3) 0.012(2) 0.015(3) 0.030(3) N10 0.0484(16) 0.0481(16) 0.0539(16) 0.0014(9) 0.0047(10) 0.0248(11) N4 0.066(4) 0.039(3) 0.045(3) 0.006(3) 0.011(3) 0.027(3) N3 0.069(4) 0.037(3) 0.048(3) 0.009(3) 0.013(3) 0.028(3) N2 0.065(4) 0.044(3) 0.047(3) 0.012(3) 0.013(3) 0.035(3) N6 0.087(5) 0.044(3) 0.041(3) 0.009(3) 0.010(3) 0.035(4) N7 0.074(4) 0.040(3) 0.049(3) 0.008(3) 0.010(3) 0.032(3) N5 0.079(5) 0.053(4) 0.043(3) 0.005(3) 0.001(3) 0.040(3) C5 0.060(4) 0.045(4) 0.039(4) 0.012(3) 0.012(3) 0.027(3) C6 0.067(5) 0.046(4) 0.043(4) 0.010(3) 0.006(3) 0.027(4) C40 0.072(5) 0.044(4) 0.051(4) 0.012(3) 0.011(4) 0.036(4) O5 0.091(3) 0.092(3) 0.097(3) 0.0086(18) 0.0062(18) 0.0453(19) C1 0.078(5) 0.051(4) 0.046(4) 0.000(3) 0.002(4) 0.039(4) C52 0.081(6) 0.041(4) 0.053(4) 0.010(3) 0.009(4) 0.034(4) C42 0.069(5) 0.056(4) 0.040(4) 0.005(3) 0.004(3) 0.037(4) C13 0.078(5) 0.045(4) 0.046(4) 0.009(3) 0.014(4) 0.040(4) C19 0.063(5) 0.040(4) 0.056(4) 0.010(3) 0.016(4) 0.030(4) C11 0.083(6) 0.044(4) 0.045(4) 0.006(3) 0.022(4) 0.038(4) C21 0.084(6) 0.056(4) 0.048(4) 0.011(3) 0.011(4) 0.049(4) C22 0.082(3) 0.081(3) 0.082(3) 0.0089(10) 0.0051(10) 0.0360(15) C23 0.110(4) 0.109(4) 0.110(4) 0.0121(11) 0.0070(11) 0.0473(19) C24 0.103(4) 0.103(4) 0.103(4) 0.0117(11) 0.0070(10) 0.0450(18) C25 0.148(10) 0.076(6) 0.077(6) 0.031(5) 0.030(6) 0.086(7) C26 0.099(7) 0.063(5) 0.053(4) 0.008(4) 0.020(4) 0.057(5) C2 0.074(5) 0.063(5) 0.054(4) 0.002(4) 0.009(4) 0.045(4) C41 0.075(5) 0.049(4) 0.039(4) 0.011(3) 0.007(3) 0.035(4) C48 0.096(7) 0.050(5) 0.052(5) -0.003(4) 0.000(4) 0.037(5) C20 0.070(5) 0.050(4) 0.048(4) 0.008(3) 0.012(3) 0.042(4) O6 0.112(3) 0.110(3) 0.115(3) 0.0074(19) 0.0095(19) 0.052(2) C14 0.068(5) 0.044(4) 0.049(4) 0.003(3) 0.007(3) 0.034(4) C17 0.062(5) 0.051(4) 0.048(4) 0.008(3) 0.014(3) 0.036(4) C10 0.082(6) 0.049(4) 0.055(4) 0.012(3) 0.013(4) 0.041(4) C43 0.083(6) 0.065(5) 0.061(5) 0.000(4) -0.017(4) 0.040(5) C12 0.070(5) 0.043(4) 0.045(4) 0.005(3) 0.011(3) 0.034(4) C37 0.067(5) 0.043(4) 0.048(4) 0.008(3) 0.009(3) 0.029(4) C27 0.074(5) 0.049(4) 0.048(4) 0.012(3) 0.017(4) 0.042(4) C4 0.085(6) 0.064(5) 0.046(4) 0.020(4) 0.022(4) 0.040(5) C38 0.062(5) 0.059(5) 0.063(5) 0.025(4) 0.010(4) 0.028(4) C36 0.082(6) 0.060(5) 0.058(5) 0.029(4) 0.008(4) 0.028(5) C39 0.076(6) 0.058(5) 0.062(5) 0.030(4) 0.024(4) 0.041(4) C34 0.069(5) 0.055(4) 0.043(4) 0.007(3) 0.011(3) 0.041(4) C28 0.086(6) 0.054(4) 0.054(4) 0.024(4) 0.026(4) 0.050(4) C29 0.087(7) 0.067(5) 0.090(6) 0.039(5) 0.038(5) 0.056(5) C30 0.084(3) 0.083(3) 0.084(3) 0.0105(10) 0.0070(10) 0.0363(15) C31 0.094(3) 0.093(3) 0.094(3) 0.0109(11) 0.0090(10) 0.0407(16) C32 0.087(3) 0.085(3) 0.085(3) 0.0092(10) 0.0081(10) 0.0368(15) C33 0.070(2) 0.068(2) 0.069(2) 0.0069(10) 0.0063(10) 0.0306(13) C35 0.062(5) 0.062(5) 0.051(4) 0.022(4) 0.009(4) 0.026(4) C18 0.064(5) 0.042(4) 0.056(4) 0.011(3) 0.024(4) 0.033(4) C47 0.090(7) 0.056(5) 0.052(5) -0.006(4) -0.006(4) 0.040(5) C3 0.076(6) 0.069(5) 0.059(5) 0.000(4) 0.024(4) 0.039(5) C7 0.078(6) 0.068(5) 0.058(5) 0.023(4) 0.011(4) 0.045(5) C9 0.081(6) 0.068(5) 0.058(5) 0.017(4) 0.016(4) 0.055(5) O4 0.129(3) 0.121(3) 0.120(3) 0.0113(19) 0.0160(19) 0.051(2) C15 0.122(8) 0.058(5) 0.062(5) 0.021(4) 0.046(5) 0.060(5) C51 0.101(7) 0.053(5) 0.046(4) 0.002(4) 0.011(4) 0.049(5) C16 0.125(8) 0.056(5) 0.056(5) 0.016(4) 0.031(5) 0.061(5) C8 0.109(8) 0.079(6) 0.066(5) 0.017(5) 0.005(5) 0.069(6) C50 0.157(11) 0.056(5) 0.064(6) -0.013(4) 0.012(6) 0.066(7) C49 0.112(8) 0.052(5) 0.067(6) -0.012(4) 0.003(5) 0.032(5) C44 0.092(8) 0.097(8) 0.085(7) 0.002(6) -0.011(6) 0.055(7) C46 0.103(8) 0.071(6) 0.093(8) -0.034(6) -0.025(6) 0.042(6) C45 0.094(8) 0.099(8) 0.113(9) -0.047(7) -0.046(7) 0.043(7) N9 0.0254(12) 0.0272(12) 0.0289(12) -0.0011(9) 0.0085(9) 0.0152(9) O1 0.112(3) 0.109(3) 0.115(3) 0.0115(19) 0.0122(19) 0.053(2) O2 0.243(6) 0.234(5) 0.240(5) 0.035(2) 0.021(2) 0.102(3) O3 0.217(5) 0.220(5) 0.217(5) 0.025(2) 0.025(2) 0.092(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -5.3886 5.5592 '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 N1 Pt1 N8 95.3(2) . 2_666 ? N1 Pt1 N3 177.4(2) . . ? N1 Pt1 N2 80.7(2) . . ? N8 Pt1 N2 173.6(3) 2_666 . ? N3 Pt1 N8 86.9(2) . 2_666 ? N3 Pt1 N2 97.3(2) . . ? N6 Pt2 N4 177.3(3) . 2_666 ? N7 Pt2 N4 86.1(2) . 2_666 ? N7 Pt2 N6 96.4(3) . . ? N7 Pt2 N5 177.0(2) . . ? N5 Pt2 N4 96.6(2) . 2_666 ? N5 Pt2 N6 80.9(3) . . ? C5 N1 Pt1 115.3(4) . . ? C1 N1 Pt1 125.6(5) . . ? C1 N1 C5 119.1(6) . . ? N7 N8 Pt1 119.8(5) . 2_666 ? C42 N8 Pt1 130.4(5) . 2_666 ? C42 N8 N7 109.4(6) . . ? O6 N10 O5 112.7(7) . . ? O4 N10 O5 118.0(7) . . ? O4 N10 O6 129.3(8) . . ? N3 N4 Pt2 119.6(4) . 2_666 ? C13 N4 Pt2 131.0(5) . 2_666 ? C13 N4 N3 109.2(6) . . ? N4 N3 Pt1 120.3(4) . . ? C11 N3 Pt1 133.4(5) . . ? C11 N3 N4 106.3(6) . . ? C6 N2 Pt1 114.0(5) . . ? C6 N2 C10 119.2(6) . . ? C10 N2 Pt1 126.6(5) . . ? C52 N6 Pt2 125.4(6) . . ? C52 N6 C48 120.8(7) . . ? C48 N6 Pt2 113.8(5) . . ? N8 N7 Pt2 121.0(5) . . ? N8 N7 C40 107.4(6) . . ? C40 N7 Pt2 131.6(5) . . ? C43 N5 Pt2 125.4(6) . . ? C43 N5 C47 120.5(8) . . ? C47 N5 Pt2 114.1(5) . . ? N1 C5 C6 113.6(6) . . ? N1 C5 C4 120.7(7) . . ? C4 C5 C6 125.6(7) . . ? N2 C6 C5 115.3(6) . . ? N2 C6 C7 121.1(7) . . ? C7 C6 C5 123.5(7) . . ? N7 C40 H40 125.8 . . ? N7 C40 C41 108.4(7) . . ? C41 C40 H40 125.8 . . ? N1 C1 H1 119.2 . . ? N1 C1 C2 121.5(7) . . ? C2 C1 H1 119.2 . . ? N6 C52 H52 119.6 . . ? N6 C52 C51 120.8(8) . . ? C51 C52 H52 119.6 . . ? N8 C42 H42 125.0 . . ? N8 C42 C41 109.9(8) . . ? C41 C42 H42 125.0 . . ? N4 C13 H13 124.9 . . ? N4 C13 C12 110.2(7) . . ? C12 C13 H13 124.9 . . ? C14 C19 H19 119.4 . . ? C14 C19 C18 121.2(6) . . ? C18 C19 H19 119.4 . . ? N3 C11 H11 124.9 . . ? N3 C11 C12 110.1(7) . . ? C12 C11 H11 124.9 . . ? C22 C21 C26 120.0 . . ? C22 C21 C20 120.1(5) . . ? C26 C21 C20 119.8(5) . . ? C21 C22 H22 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 H24 120.0 . . ? C23 C24 C25 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 H25 120.0 . . ? C24 C25 C26 120.0 . . ? C26 C25 H25 120.0 . . ? C21 C26 H26 120.0 . . ? C25 C26 C21 120.0 . . ? C25 C26 H26 120.0 . . ? C1 C2 H2 119.9 . . ? C1 C2 C3 120.1(7) . . ? C3 C2 H2 119.9 . . ? C40 C41 C37 125.8(7) . . ? C42 C41 C40 104.8(7) . . ? C42 C41 C37 129.3(8) . . ? N6 C48 C47 114.7(7) . . ? N6 C48 C49 119.9(9) . . ? C49 C48 C47 125.2(9) . . ? C21 C20 C17 111.6(6) . . ? C27 C20 C21 123.6(6) . . ? C27 C20 C17 124.7(7) . . ? C19 C14 C12 121.6(6) . . ? C19 C14 C15 117.5(6) . . ? C15 C14 C12 120.9(7) . . ? C18 C17 C20 121.6(6) . . ? C16 C17 C20 120.1(7) . . ? C16 C17 C18 118.3(6) . . ? N2 C10 H10 119.0 . . ? N2 C10 C9 122.0(8) . . ? C9 C10 H10 119.0 . . ? N5 C43 H43 118.8 . . ? N5 C43 C44 122.5(9) . . ? C44 C43 H43 118.8 . . ? C13 C12 C14 127.2(7) . . ? C11 C12 C13 104.1(6) . . ? C11 C12 C14 128.6(7) . . ? C38 C37 C41 119.8(7) . . ? C36 C37 C41 121.0(7) . . ? C36 C37 C38 119.1(7) . . ? C20 C27 C34 121.2(6) . . ? C20 C27 C28 123.4(6) . . ? C34 C27 C28 115.5(6) . . ? C5 C4 H4 120.0 . . ? C3 C4 C5 119.9(8) . . ? C3 C4 H4 120.0 . . ? C37 C38 H38 120.2 . . ? C37 C38 C39 119.6(8) . . ? C39 C38 H38 120.2 . . ? C37 C36 H36 119.3 . . ? C37 C36 C35 121.4(8) . . ? C35 C36 H36 119.3 . . ? C38 C39 H39 119.6 . . ? C34 C39 C38 120.7(7) . . ? C34 C39 H39 119.6 . . ? C39 C34 C27 120.0(7) . . ? C35 C34 C27 121.4(7) . . ? C35 C34 C39 118.6(7) . . ? C29 C28 C27 122.2(5) . . ? C29 C28 C33 120.0 . . ? C33 C28 C27 117.8(5) . . ? C28 C29 H29 120.0 . . ? C28 C29 C30 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 H30 120.0 . . ? C29 C30 C31 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 H31 120.0 . . ? C32 C31 C30 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C32 H32 120.0 . . ? C31 C32 C33 120.0 . . ? C33 C32 H32 120.0 . . ? C28 C33 H33 120.0 . . ? C32 C33 C28 120.0 . . ? C32 C33 H33 120.0 . . ? C36 C35 H35 119.8 . . ? C34 C35 C36 120.5(8) . . ? C34 C35 H35 119.8 . . ? C19 C18 C17 120.7(7) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? N5 C47 C48 115.5(8) . . ? N5 C47 C46 120.3(8) . . ? C46 C47 C48 124.2(8) . . ? C2 C3 C4 118.6(8) . . ? C2 C3 H3 120.7 . . ? C4 C3 H3 120.7 . . ? C6 C7 H7 120.2 . . ? C8 C7 C6 119.5(9) . . ? C8 C7 H7 120.2 . . ? C10 C9 H9 120.4 . . ? C10 C9 C8 119.1(7) . . ? C8 C9 H9 120.4 . . ? C14 C15 H15 119.8 . . ? C16 C15 C14 120.4(8) . . ? C16 C15 H15 119.8 . . ? C52 C51 H51 120.2 . . ? C50 C51 C52 119.5(8) . . ? C50 C51 H51 120.2 . . ? C17 C16 C15 121.9(7) . . ? C17 C16 H16 119.1 . . ? C15 C16 H16 119.1 . . ? C7 C8 C9 118.8(8) . . ? C7 C8 H8 120.6 . . ? C9 C8 H8 120.6 . . ? C51 C50 H50 119.5 . . ? C51 C50 C49 121.0(8) . . ? C49 C50 H50 119.5 . . ? C48 C49 C50 117.9(10) . . ? C48 C49 H49 121.0 . . ? C50 C49 H49 121.0 . . ? C43 C44 H44 121.5 . . ? C43 C44 C45 117.0(10) . . ? C45 C44 H44 121.5 . . ? C47 C46 H46 120.5 . . ? C45 C46 C47 119.1(9) . . ? C45 C46 H46 120.5 . . ? C44 C45 H45 119.9 . . ? C46 C45 C44 120.2(10) . . ? C46 C45 H45 119.9 . . ? O2 N9 O1 128.8(9) . . ? O2 N9 O3 120.1(10) . . ? O3 N9 O1 111.1(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 Pt1 N1 1.994(6) . ? Pt1 N8 2.007(6) 2_666 ? Pt1 N3 1.996(6) . ? Pt1 N2 2.011(6) . ? Pt2 N4 2.012(5) 2_666 ? Pt2 N6 2.011(6) . ? Pt2 N7 1.978(7) . ? Pt2 N5 2.000(7) . ? N1 C5 1.357(9) . ? N1 C1 1.356(9) . ? N8 N7 1.353(8) . ? N8 C42 1.318(10) . ? N10 O5 1.342(9) . ? N10 O6 1.260(9) . ? N10 O4 1.168(10) . ? N4 N3 1.371(8) . ? N4 C13 1.310(9) . ? N3 C11 1.349(8) . ? N2 C6 1.343(9) . ? N2 C10 1.355(9) . ? N6 C52 1.338(10) . ? N6 C48 1.353(11) . ? N7 C40 1.363(9) . ? N5 C43 1.328(10) . ? N5 C47 1.344(10) . ? C5 C6 1.472(10) . ? C5 C4 1.382(10) . ? C6 C7 1.385(10) . ? C40 H40 0.9500 . ? C40 C41 1.397(11) . ? C1 H1 0.9500 . ? C1 C2 1.366(11) . ? C52 H52 0.9500 . ? C52 C51 1.394(10) . ? C42 H42 0.9500 . ? C42 C41 1.378(10) . ? C13 H13 0.9500 . ? C13 C12 1.383(10) . ? C19 H19 0.9500 . ? C19 C14 1.383(10) . ? C19 C18 1.394(10) . ? C11 H11 0.9500 . ? C11 C12 1.383(11) . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C21 C20 1.487(8) . ? C22 H22 0.9500 . ? C22 C23 1.3900 . ? C23 H23 0.9500 . ? C23 C24 1.3900 . ? C24 H24 0.9500 . ? C24 C25 1.3900 . ? C25 H25 0.9500 . ? C25 C26 1.3900 . ? C26 H26 0.9500 . ? C2 H2 0.9500 . ? C2 C3 1.375(12) . ? C41 C37 1.488(10) . ? C48 C47 1.460(12) . ? C48 C49 1.396(11) . ? C20 C17 1.507(9) . ? C20 C27 1.350(10) . ? C14 C12 1.458(9) . ? C14 C15 1.407(10) . ? C17 C18 1.398(10) . ? C17 C16 1.352(11) . ? C10 H10 0.9500 . ? C10 C9 1.367(11) . ? C43 H43 0.9500 . ? C43 C44 1.390(13) . ? C37 C38 1.391(11) . ? C37 C36 1.373(12) . ? C27 C34 1.490(10) . ? C27 C28 1.509(8) . ? C4 H4 0.9500 . ? C4 C3 1.383(11) . ? C38 H38 0.9500 . ? C38 C39 1.409(11) . ? C36 H36 0.9500 . ? C36 C35 1.388(11) . ? C39 H39 0.9500 . ? C39 C34 1.390(11) . ? C34 C35 1.388(11) . ? C28 C29 1.3900 . ? C28 C33 1.3900 . ? C29 H29 0.9500 . ? C29 C30 1.3900 . ? C30 H30 0.9500 . ? C30 C31 1.3900 . ? C31 H31 0.9500 . ? C31 C32 1.3900 . ? C32 H32 0.9500 . ? C32 C33 1.3900 . ? C33 H33 0.9500 . ? C35 H35 0.9500 . ? C18 H18 0.9500 . ? C47 C46 1.417(14) . ? C3 H3 0.9500 . ? C7 H7 0.9500 . ? C7 C8 1.382(11) . ? C9 H9 0.9500 . ? C9 C8 1.390(13) . ? C15 H15 0.9500 . ? C15 C16 1.399(10) . ? C51 H51 0.9500 . ? C51 C50 1.323(15) . ? C16 H16 0.9500 . ? C8 H8 0.9500 . ? C50 H50 0.9500 . ? C50 C49 1.407(15) . ? C49 H49 0.9500 . ? C44 H44 0.9500 . ? C44 C45 1.428(15) . ? C46 H46 0.9500 . ? C46 C45 1.350(15) . ? C45 H45 0.9500 . ? N9 O1 1.375(8) . ? N9 O2 1.167(11) . ? N9 O3 1.368(10) . ? 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 _geom_torsion_publ_flag Pt1 N1 C5 C6 -3.0(8) . . . . ? Pt1 N1 C5 C4 -179.0(6) . . . . ? Pt1 N1 C1 C2 179.4(6) . . . . ? Pt1 N8 N7 Pt2 -5.5(7) 2_666 . . . ? Pt1 N8 N7 C40 174.0(4) 2_666 . . . ? Pt1 N8 C42 C41 -174.3(5) 2_666 . . . ? Pt1 N3 C11 C12 -179.3(5) . . . . ? Pt1 N2 C6 C5 11.1(8) . . . . ? Pt1 N2 C6 C7 -169.7(6) . . . . ? Pt1 N2 C10 C9 170.5(6) . . . . ? Pt2 N4 N3 Pt1 2.3(7) 2_666 . . . ? Pt2 N4 N3 C11 -178.2(5) 2_666 . . . ? Pt2 N4 C13 C12 177.6(5) 2_666 . . . ? Pt2 N6 C52 C51 -179.0(6) . . . . ? Pt2 N6 C48 C47 -6.9(9) . . . . ? Pt2 N6 C48 C49 177.6(7) . . . . ? Pt2 N7 C40 C41 -179.6(5) . . . . ? Pt2 N5 C43 C44 176.3(8) . . . . ? Pt2 N5 C47 C48 7.3(10) . . . . ? Pt2 N5 C47 C46 -171.9(8) . . . . ? N1 C5 C6 N2 -5.4(10) . . . . ? N1 C5 C6 C7 175.4(7) . . . . ? N1 C5 C4 C3 -0.7(13) . . . . ? N1 C1 C2 C3 -0.2(13) . . . . ? N8 N7 C40 C41 0.9(8) . . . . ? N8 C42 C41 C40 2.1(8) . . . . ? N8 C42 C41 C37 179.9(7) . . . . ? N4 N3 C11 C12 1.3(9) . . . . ? N4 C13 C12 C11 -1.3(9) . . . . ? N4 C13 C12 C14 175.8(7) . . . . ? N3 N4 C13 C12 2.1(9) . . . . ? N3 C11 C12 C13 -0.1(9) . . . . ? N3 C11 C12 C14 -177.1(7) . . . . ? N2 C6 C7 C8 -4.2(13) . . . . ? N2 C10 C9 C8 1.1(13) . . . . ? N6 C52 C51 C50 -0.8(12) . . . . ? N6 C48 C47 N5 -0.2(12) . . . . ? N6 C48 C47 C46 178.9(9) . . . . ? N6 C48 C49 C50 3.2(14) . . . . ? N7 N8 C42 C41 -1.6(8) . . . . ? N7 C40 C41 C42 -1.9(8) . . . . ? N7 C40 C41 C37 -179.7(6) . . . . ? N5 C43 C44 C45 -1.7(16) . . . . ? N5 C47 C46 C45 -7.2(17) . . . . ? C5 N1 C1 C2 0.2(11) . . . . ? C5 C6 C7 C8 175.0(8) . . . . ? C5 C4 C3 C2 0.7(13) . . . . ? C6 N2 C10 C9 -4.0(12) . . . . ? C6 C5 C4 C3 -176.2(8) . . . . ? C6 C7 C8 C9 1.2(14) . . . . ? C40 C41 C37 C38 16.9(11) . . . . ? C40 C41 C37 C36 -159.4(8) . . . . ? C1 N1 C5 C6 176.2(7) . . . . ? C1 N1 C5 C4 0.2(11) . . . . ? C1 C2 C3 C4 -0.3(13) . . . . ? C52 N6 C48 C47 172.3(7) . . . . ? C52 N6 C48 C49 -3.2(12) . . . . ? C52 C51 C50 C49 0.9(15) . . . . ? C42 N8 N7 Pt2 -179.1(4) . . . . ? C42 N8 N7 C40 0.4(7) . . . . ? C42 C41 C37 C38 -160.4(8) . . . . ? C42 C41 C37 C36 23.3(12) . . . . ? C13 N4 N3 Pt1 178.4(5) . . . . ? C13 N4 N3 C11 -2.1(8) . . . . ? C19 C14 C12 C13 33.1(13) . . . . ? C19 C14 C12 C11 -150.5(9) . . . . ? C19 C14 C15 C16 -1.7(14) . . . . ? C21 C22 C23 C24 0.0 . . . . ? C21 C20 C17 C18 -136.8(7) . . . . ? C21 C20 C17 C16 40.6(11) . . . . ? C21 C20 C27 C34 -169.7(7) . . . . ? C21 C20 C27 C28 9.2(12) . . . . ? C22 C21 C26 C25 0.0 . . . . ? C22 C21 C20 C17 61.1(8) . . . . ? C22 C21 C20 C27 -122.7(7) . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C21 0.0 . . . . ? C26 C21 C22 C23 0.0 . . . . ? C26 C21 C20 C17 -117.5(6) . . . . ? C26 C21 C20 C27 58.7(10) . . . . ? C41 C37 C38 C39 -178.6(7) . . . . ? C41 C37 C36 C35 178.3(7) . . . . ? C48 N6 C52 C51 1.9(11) . . . . ? C48 C47 C46 C45 173.7(11) . . . . ? C20 C21 C22 C23 -178.6(6) . . . . ? C20 C21 C26 C25 178.6(6) . . . . ? C20 C17 C18 C19 174.2(7) . . . . ? C20 C17 C16 C15 -175.2(9) . . . . ? C20 C27 C34 C39 55.3(11) . . . . ? C20 C27 C34 C35 -126.6(9) . . . . ? C20 C27 C28 C29 38.2(10) . . . . ? C20 C27 C28 C33 -141.9(7) . . . . ? C14 C19 C18 C17 1.7(12) . . . . ? C14 C15 C16 C17 0.1(16) . . . . ? C17 C20 C27 C34 6.0(13) . . . . ? C17 C20 C27 C28 -175.2(7) . . . . ? C10 N2 C6 C5 -173.8(7) . . . . ? C10 N2 C6 C7 5.5(11) . . . . ? C10 C9 C8 C7 0.3(14) . . . . ? C43 N5 C47 C48 -173.3(8) . . . . ? C43 N5 C47 C46 7.6(13) . . . . ? C43 C44 C45 C46 2.0(19) . . . . ? C12 C14 C15 C16 174.0(9) . . . . ? C37 C38 C39 C34 1.5(12) . . . . ? C37 C36 C35 C34 -1.0(13) . . . . ? C27 C20 C17 C18 47.1(12) . . . . ? C27 C20 C17 C16 -135.5(9) . . . . ? C27 C34 C35 C36 -177.8(7) . . . . ? C27 C28 C29 C30 180.0(6) . . . . ? C27 C28 C33 C32 -180.0(6) . . . . ? C4 C5 C6 N2 170.3(8) . . . . ? C4 C5 C6 C7 -8.9(13) . . . . ? C38 C37 C36 C35 1.9(12) . . . . ? C38 C39 C34 C27 177.6(7) . . . . ? C38 C39 C34 C35 -0.6(11) . . . . ? C36 C37 C38 C39 -2.2(12) . . . . ? C39 C34 C35 C36 0.3(12) . . . . ? C34 C27 C28 C29 -143.0(6) . . . . ? C34 C27 C28 C33 37.0(8) . . . . ? C28 C27 C34 C39 -123.6(7) . . . . ? C28 C27 C34 C35 54.5(10) . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C28 C33 C32 0.0 . . . . ? C29 C30 C31 C32 0.0 . . . . ? C30 C31 C32 C33 0.0 . . . . ? C31 C32 C33 C28 0.0 . . . . ? C33 C28 C29 C30 0.0 . . . . ? C18 C19 C14 C12 -174.8(8) . . . . ? C18 C19 C14 C15 0.8(12) . . . . ? C18 C17 C16 C15 2.3(14) . . . . ? C47 N5 C43 C44 -3.1(14) . . . . ? C47 C48 C49 C50 -171.7(9) . . . . ? C47 C46 C45 C44 2(2) . . . . ? C15 C14 C12 C13 -142.4(9) . . . . ? C15 C14 C12 C11 34.0(13) . . . . ? C51 C50 C49 C48 -2.1(15) . . . . ? C16 C17 C18 C19 -3.3(13) . . . . ? C49 C48 C47 N5 175.0(9) . . . . ? C49 C48 C47 C46 -5.9(16) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.044 -0.146 -0.282 1190.4 260.7 ?