#------------------------------------------------------------------------------ #$Date: 2025-01-31 03:06:54 +0200 (Fri, 31 Jan 2025) $ #$Revision: 297540 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573817.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_1573817 loop_ _publ_author_name 'Hu, Xue-Ning' 'Zhong, Xu-Hang' 'Zhong, Rui-Ru' 'Zhang , Lin-Mei' 'Hao, De-Bo' 'Xu, Qian' 'Wei, Hui-Zhi' 'Zhou, Rui' 'Wei, Jianyu' 'Liu, Kuan-Guan' 'Yuan, Shang-Fu' 'Li, Dong-Sheng' 'Wu, Tao' _publ_section_title ; Significantly enhanced NIR emission of solid-state clusters based on Cu4Pt2 triggered with volatile organic compounds ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR04371E _journal_year 2025 _chemical_formula_moiety 'C128 H96 Cu4 N8 P4 Pt2, 2(C H2 Cl2), 2(F6 P)' _chemical_formula_sum 'C130 H100 Cl4 Cu4 F12 N8 P6 Pt2' _chemical_formula_weight 2974.13 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-06-19 _audit_creation_method ; Olex2 1.5 (compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427) ; _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-12-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.752(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.4294(3) _cell_length_b 24.0473(4) _cell_length_c 18.0186(4) _cell_measurement_reflns_used 9895 _cell_measurement_temperature 99.96(18) _cell_measurement_theta_max 75.4290 _cell_measurement_theta_min 3.8490 _cell_volume 6245.0(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.96(18) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _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 -37.00 39.00 0.50 0.50 -- -2.20 82.00 60.00 152 2 \w -32.00 40.00 0.50 0.50 -- 2.20 82.00 -60.00 144 3 \w 20.00 125.00 0.50 3.00 -- 106.30 -57.00-120.00 210 4 \w 80.00 152.00 0.50 3.00 -- 106.30 57.00 30.00 144 5 \w 17.00 137.00 0.50 3.00 -- 106.30 -82.00-120.00 240 6 \w 21.00 71.00 0.50 3.00 -- 106.30 -19.00 -30.00 100 7 \w 74.00 139.00 0.50 3.00 -- 106.30 -19.00 -30.00 130 8 \w 96.00 177.00 0.50 3.00 -- 106.30 57.00 120.00 162 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Pro: Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0932530000 _diffrn_orient_matrix_UB_12 0.0311059000 _diffrn_orient_matrix_UB_13 0.0014675000 _diffrn_orient_matrix_UB_21 -0.0520486000 _diffrn_orient_matrix_UB_22 -0.0545342000 _diffrn_orient_matrix_UB_23 -0.0186011000 _diffrn_orient_matrix_UB_31 -0.0047260000 _diffrn_orient_matrix_UB_32 -0.0126814000 _diffrn_orient_matrix_UB_33 0.0835476000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_unetI/netI 0.0611 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 21366 _diffrn_reflns_point_group_measured_fraction_full 0.969 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 62.498 _diffrn_reflns_theta_max 62.498 _diffrn_reflns_theta_min 3.575 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 6.919 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74443 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'reddish violet' _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.582 _exptl_crystal_description block _exptl_crystal_F_000 2948 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _refine_diff_density_max 5.302 _refine_diff_density_min -1.769 _refine_diff_density_rms 0.333 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 775 _refine_ls_number_reflns 9663 _refine_ls_number_restraints 258 _refine_ls_restrained_S_all 1.190 _refine_ls_R_factor_all 0.1220 _refine_ls_R_factor_gt 0.1151 _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^)+(0.0973P)^2^+358.6813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2978 _refine_ls_wR_factor_ref 0.3013 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8611 _reflns_number_total 9663 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr04371e2.cif _cod_data_source_block p _cod_database_code 1573817 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C11 H10 N O' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.444 _shelx_estimated_absorpt_t_min 0.338 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Uiso/Uaniso restraints and constraints P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C16 \\sim C17 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N1 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N4 \\sim C19 \\sim C24 \\sim C25 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 3. Others Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3S(0.5) Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) 4.a Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C18(H18A,H18B), C1S(H1SA,H1SB), C2S(H2SA,H2SB) 4.b Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133), C134(H134), C135(H135), C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C232(H232), C233(H233), C234(H234), C235(H235) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; p.res created by SHELXL-2014/7 TITL p_a.res in P2(1)/n REM Old TITL p in P2(1)/m REM SHELXT solution in P2(1)/n REM R1 0.166, Rweak 0.050, Alpha 0.085, Orientation as input REM Formula found by SHELXT: C64 N25 Cu2 Pt P3 CELL 1.54184 14.4294 24.0473 18.0186 90 92.752 90 ZERR 2 0.0003 0.0004 0.0004 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl Cu F N P Pt UNIT 260 200 8 8 24 16 12 4 SIMU 0.01 0.02 2 P3 > F6 SIMU 0.001 0.002 2 N3 C1 > C15 SIMU 0.001 0.002 2 C16 C17 C18 SIMU 0.01 0.02 2 C121 > C126 SIMU 0.01 0.02 2 N1 C131 > C135 SIMU 0.01 0.02 2 N4 C19 C24 C25 C30 L.S. 20 0 0 PLAN 50 SIZE 0.2 0.16 0.14 TEMP 100 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 0 125 OMIT 8 1 0 OMIT 10 1 0 OMIT -6 1 18 OMIT -8 8 2 OMIT -10 9 14 OMIT -10 2 5 OMIT 10 2 1 OMIT -6 3 18 REM REM REM WGHT 0.097300 358.681305 FVAR 0.14454 PT1 8 0.512569 0.472797 0.611728 11.00000 0.02615 0.01023 = 0.01561 0.00008 0.00478 0.00118 CU1 4 0.384501 0.499677 0.503664 11.00000 0.02248 0.01399 = 0.01736 0.00277 0.00457 0.00086 CU2 4 0.501290 0.581720 0.543152 11.00000 0.03724 0.01074 = 0.01649 -0.00087 0.00040 0.00073 P1 7 0.371463 0.463440 0.669066 11.00000 0.02598 0.02279 = 0.01525 0.00639 0.01177 0.00679 P2 7 0.337241 0.535333 0.336786 11.00000 0.03102 0.01171 = 0.01886 0.00084 0.00074 -0.00349 N1 6 0.309104 0.544636 0.578494 11.00000 0.04231 0.03218 = 0.02659 0.01400 0.00717 0.01727 N2 6 0.289352 0.458022 0.435977 11.00000 0.03356 0.01416 = 0.03060 0.00165 0.00228 -0.00550 N3 6 0.514738 0.658926 0.773930 11.00000 0.15372 0.01725 = 0.03658 -0.00659 -0.01363 0.02842 N4 6 0.492598 0.737706 0.536571 11.00000 0.04483 0.00564 = 0.03425 -0.00600 -0.00753 -0.00201 C1 1 0.515553 0.552627 0.647410 11.00000 0.15271 0.01570 = 0.03501 -0.00568 -0.01349 0.02859 C2 1 0.508231 0.602607 0.659370 11.00000 0.15302 0.01610 = 0.03538 -0.00585 -0.01352 0.02858 C3 1 0.506112 0.657869 0.692987 11.00000 0.15342 0.01666 = 0.03599 -0.00621 -0.01356 0.02849 AFIX 23 H3A 2 0.556121 0.679788 0.673881 11.00000 -1.20000 H3B 2 0.448201 0.675740 0.677215 11.00000 -1.20000 AFIX 0 C4 1 0.444512 0.660627 0.819042 11.00000 0.15380 0.01761 = 0.03697 -0.00686 -0.01382 0.02858 C5 1 0.344712 0.661620 0.803085 11.00000 0.15387 0.01796 = 0.03726 -0.00703 -0.01402 0.02862 AFIX 43 H5 2 0.320910 0.662179 0.754202 11.00000 -1.20000 AFIX 0 C6 1 0.285903 0.661724 0.860909 11.00000 0.15388 0.01824 = 0.03749 -0.00719 -0.01404 0.02867 AFIX 43 H6 2 0.222159 0.661581 0.850451 11.00000 -1.20000 AFIX 0 C7 1 0.318672 0.662031 0.933390 11.00000 0.15386 0.01828 = 0.03744 -0.00724 -0.01399 0.02869 AFIX 43 H7 2 0.276487 0.662337 0.970822 11.00000 -1.20000 AFIX 0 C8 1 0.411579 0.661903 0.952568 11.00000 0.15384 0.01809 = 0.03723 -0.00712 -0.01392 0.02864 AFIX 43 H8 2 0.432544 0.662190 1.002186 11.00000 -1.20000 AFIX 0 C9 1 0.476723 0.661305 0.893465 11.00000 0.15383 0.01772 = 0.03702 -0.00693 -0.01378 0.02852 C10 1 0.577258 0.659558 0.891927 11.00000 0.15388 0.01759 = 0.03692 -0.00675 -0.01352 0.02824 C11 1 0.649431 0.659567 0.945812 11.00000 0.15394 0.01768 = 0.03703 -0.00668 -0.01334 0.02805 AFIX 43 H11 2 0.637039 0.662246 0.995862 11.00000 -1.20000 AFIX 0 C12 1 0.737551 0.655658 0.924816 11.00000 0.15400 0.01777 = 0.03720 -0.00663 -0.01320 0.02793 AFIX 43 H12 2 0.786582 0.653106 0.960081 11.00000 -1.20000 AFIX 0 C13 1 0.753977 0.655511 0.848170 11.00000 0.15405 0.01779 = 0.03723 -0.00661 -0.01314 0.02786 AFIX 43 H13 2 0.814888 0.655123 0.833488 11.00000 -1.20000 AFIX 0 C14 1 0.683408 0.655919 0.794931 11.00000 0.15403 0.01764 = 0.03708 -0.00664 -0.01324 0.02796 AFIX 43 H14 2 0.696341 0.654409 0.744902 11.00000 -1.20000 AFIX 0 C15 1 0.594431 0.658536 0.815442 11.00000 0.15389 0.01748 = 0.03686 -0.00667 -0.01349 0.02820 C16 1 0.490496 0.602654 0.436380 11.00000 0.02188 0.01165 = 0.02834 -0.00187 -0.00428 0.00635 C17 1 0.483324 0.646737 0.467560 11.00000 0.02193 0.01173 = 0.02852 -0.00205 -0.00420 0.00662 C18 1 0.484198 0.709691 0.465331 11.00000 0.02202 0.01176 = 0.02866 -0.00210 -0.00426 0.00654 AFIX 23 H18A 2 0.535374 0.721434 0.436046 11.00000 -1.20000 H18B 2 0.427349 0.722128 0.439591 11.00000 -1.20000 AFIX 0 C19 1 0.422368 0.757007 0.575057 11.00000 0.04757 0.01054 = 0.03662 -0.00503 -0.01140 0.00308 C20 1 0.325854 0.750534 0.563446 11.00000 0.04509 0.01596 = 0.03405 -0.00553 -0.00594 0.00379 AFIX 43 H20 2 0.302445 0.731119 0.522026 11.00000 -1.20000 AFIX 0 C21 1 0.264567 0.772964 0.613489 11.00000 0.03472 0.04961 = 0.05581 0.00585 0.00187 0.02618 AFIX 43 H21 2 0.200645 0.769350 0.605889 11.00000 -1.20000 AFIX 0 C22 1 0.303663 0.801038 0.675398 11.00000 0.05310 0.04408 = 0.06267 -0.01309 -0.01084 0.01351 AFIX 43 H22 2 0.263794 0.815714 0.709407 11.00000 -1.20000 AFIX 0 C23 1 0.395956 0.808117 0.688754 11.00000 0.08061 0.03131 = 0.03836 -0.01833 -0.00476 0.00851 AFIX 43 H23 2 0.418529 0.827151 0.730764 11.00000 -1.20000 AFIX 0 C24 1 0.455804 0.786575 0.638902 11.00000 0.05007 0.01228 = 0.04043 -0.00720 -0.01258 0.00270 C25 1 0.556234 0.783802 0.637206 11.00000 0.05025 0.01226 = 0.03701 -0.00540 -0.01085 0.00011 C26 1 0.630679 0.802419 0.682657 11.00000 0.05572 0.02207 = 0.02395 -0.00743 0.00253 0.00372 AFIX 43 H26 2 0.620335 0.823180 0.725012 11.00000 -1.20000 AFIX 0 C27 1 0.719898 0.789731 0.664172 11.00000 0.02579 0.03669 = 0.04377 -0.00678 -0.00277 -0.00320 AFIX 43 H27 2 0.769573 0.801589 0.694973 11.00000 -1.20000 AFIX 0 C28 1 0.736786 0.760149 0.601644 11.00000 0.05182 0.03182 = 0.03390 0.00376 -0.00894 -0.00906 AFIX 43 H28 2 0.797870 0.752210 0.591171 11.00000 -1.20000 AFIX 0 C29 1 0.666398 0.741644 0.553501 11.00000 0.05968 0.01770 = 0.03013 0.00246 0.00200 -0.00958 AFIX 43 H29 2 0.679446 0.722319 0.510531 11.00000 -1.20000 AFIX 0 C30 1 0.572255 0.752984 0.571418 11.00000 0.04723 0.00817 = 0.03274 -0.00378 -0.00505 -0.00687 C111 1 0.389180 0.463205 0.767843 11.00000 0.02164 0.01354 = 0.05538 0.00742 0.00561 0.00659 C112 1 0.412469 0.413290 0.806016 11.00000 0.04565 0.03955 = 0.02712 0.00875 0.00447 0.01801 AFIX 43 H112 2 0.415356 0.380379 0.779119 11.00000 -1.20000 AFIX 0 C113 1 0.430568 0.411926 0.879993 11.00000 0.05827 0.04943 = 0.03104 0.00998 0.00916 0.01633 AFIX 43 H113 2 0.443441 0.378013 0.903060 11.00000 -1.20000 AFIX 0 C114 1 0.430442 0.459687 0.922306 11.00000 0.13469 0.05233 = 0.02265 0.00045 0.01314 0.00756 AFIX 43 H114 2 0.444149 0.458337 0.973236 11.00000 -1.20000 AFIX 0 C115 1 0.409240 0.510252 0.886963 11.00000 0.11668 0.02654 = 0.02404 -0.00259 0.01967 0.01403 AFIX 43 H115 2 0.408510 0.542849 0.914704 11.00000 -1.20000 AFIX 0 C116 1 0.389816 0.512129 0.812870 11.00000 0.06701 0.01287 = 0.02656 -0.00562 0.00494 0.01038 AFIX 43 H116 2 0.376477 0.546257 0.790547 11.00000 -1.20000 AFIX 0 C121 1 0.296852 0.404001 0.651626 11.00000 0.03487 0.05146 = 0.04139 0.02182 0.00348 -0.01454 C122 1 0.200409 0.409811 0.643697 11.00000 0.03539 0.06297 = 0.04699 0.03026 0.00793 -0.01278 AFIX 43 H122 2 0.174636 0.445121 0.646978 11.00000 -1.20000 AFIX 0 C123 1 0.141406 0.364214 0.630985 11.00000 0.04339 0.07018 = 0.05332 0.03206 0.00178 -0.01551 AFIX 43 H123 2 0.077458 0.369226 0.626850 11.00000 -1.20000 AFIX 0 C124 1 0.179596 0.311005 0.624559 11.00000 0.04381 0.06155 = 0.05033 0.02889 -0.00340 -0.02485 AFIX 43 H124 2 0.141754 0.280225 0.615343 11.00000 -1.20000 AFIX 0 C125 1 0.276156 0.305252 0.632345 11.00000 0.03755 0.04915 = 0.04592 0.02141 -0.00359 -0.02274 AFIX 43 H125 2 0.302337 0.270090 0.628533 11.00000 -1.20000 AFIX 0 C126 1 0.334882 0.351709 0.645886 11.00000 0.03696 0.04701 = 0.03946 0.01628 0.00246 -0.01381 AFIX 43 H126 2 0.398837 0.346942 0.650881 11.00000 -1.20000 AFIX 0 C131 1 0.296815 0.523987 0.647229 11.00000 0.04605 0.04080 = 0.02682 0.00988 0.01117 0.01747 C132 1 0.233538 0.545981 0.694092 11.00000 0.05451 0.05080 = 0.02929 0.01229 0.01860 0.02271 AFIX 43 H132 2 0.223771 0.529310 0.739627 11.00000 -1.20000 AFIX 0 C133 1 0.185393 0.592664 0.672582 11.00000 0.05368 0.05349 = 0.03314 0.01024 0.01976 0.03160 AFIX 43 H133 2 0.142897 0.608172 0.703813 11.00000 -1.20000 AFIX 0 C134 1 0.199530 0.616601 0.605335 11.00000 0.04999 0.04640 = 0.03503 0.01325 0.01559 0.03291 AFIX 43 H134 2 0.168227 0.648961 0.591020 11.00000 -1.20000 AFIX 0 C135 1 0.260406 0.592272 0.559363 11.00000 0.04598 0.03888 = 0.03034 0.01486 0.01180 0.02297 AFIX 43 H135 2 0.269314 0.608488 0.513393 11.00000 -1.20000 AFIX 0 C211 1 0.323298 0.532205 0.236918 11.00000 0.04173 0.00979 = 0.03774 -0.00010 -0.00162 -0.00703 C212 1 0.367280 0.491245 0.195831 11.00000 0.08297 0.01784 = 0.02654 -0.01161 -0.00500 0.02123 AFIX 43 H212 2 0.408961 0.467099 0.220104 11.00000 -1.20000 AFIX 0 C213 1 0.350426 0.486098 0.121775 11.00000 0.10174 0.02273 = 0.01881 -0.00187 0.00088 0.01329 AFIX 43 H213 2 0.380928 0.458370 0.096503 11.00000 -1.20000 AFIX 0 C214 1 0.290186 0.520169 0.082715 11.00000 0.08005 0.04280 = 0.02440 0.00020 -0.00050 -0.00217 AFIX 43 H214 2 0.277964 0.515335 0.031979 11.00000 -1.20000 AFIX 0 C215 1 0.248131 0.561980 0.121137 11.00000 0.05590 0.05096 = 0.03123 0.01407 -0.00765 0.02308 AFIX 43 H215 2 0.209514 0.586940 0.095156 11.00000 -1.20000 AFIX 0 C216 1 0.261501 0.567797 0.196079 11.00000 0.05765 0.04420 = 0.01617 -0.00329 -0.01150 0.02070 AFIX 43 H216 2 0.229778 0.595379 0.220648 11.00000 -1.20000 AFIX 0 C221 1 0.266776 0.594941 0.359801 11.00000 0.03037 0.02428 = 0.01248 -0.00064 -0.00038 0.00610 C222 1 0.180287 0.591963 0.386808 11.00000 0.03136 0.04680 = 0.03357 -0.00057 -0.00246 0.01064 AFIX 43 H222 2 0.153728 0.557466 0.395430 11.00000 -1.20000 AFIX 0 C223 1 0.132228 0.639718 0.401331 11.00000 0.02339 0.07137 = 0.05562 -0.01710 -0.01557 0.02437 AFIX 43 H223 2 0.072874 0.636955 0.418958 11.00000 -1.20000 AFIX 0 C224 1 0.169818 0.691822 0.390419 11.00000 0.05277 0.04018 = 0.04058 -0.00949 -0.01678 0.03171 AFIX 43 H224 2 0.137178 0.723749 0.402078 11.00000 -1.20000 AFIX 0 C225 1 0.254344 0.695438 0.362671 11.00000 0.05972 0.02584 = 0.04162 -0.00333 -0.01377 0.00769 AFIX 43 H225 2 0.278956 0.730360 0.353405 11.00000 -1.20000 AFIX 0 C226 1 0.306329 0.648085 0.347340 11.00000 0.03683 0.01361 = 0.03787 -0.00280 -0.01411 0.00299 AFIX 43 H226 2 0.365457 0.651283 0.329393 11.00000 -1.20000 AFIX 0 C231 1 0.268724 0.475409 0.365792 11.00000 0.02963 0.02448 = 0.03018 -0.00877 0.00290 -0.01440 C232 1 0.201378 0.450371 0.319937 11.00000 0.04423 0.03903 = 0.03482 0.00861 -0.01973 -0.01693 AFIX 43 H232 2 0.188883 0.464099 0.272251 11.00000 -1.20000 AFIX 0 C233 1 0.152267 0.404829 0.344673 11.00000 0.06311 0.03252 = 0.05113 0.01261 -0.03091 -0.01906 AFIX 43 H233 2 0.105960 0.387991 0.314840 11.00000 -1.20000 AFIX 0 C234 1 0.175169 0.385582 0.415585 11.00000 0.07350 0.03566 = 0.05188 0.02138 -0.02827 -0.03758 AFIX 43 H234 2 0.144690 0.354960 0.434399 11.00000 -1.20000 AFIX 0 C235 1 0.244874 0.412758 0.458812 11.00000 0.05348 0.01991 = 0.02882 0.01264 -0.02022 -0.01107 AFIX 43 H235 2 0.260971 0.398593 0.505700 11.00000 -1.20000 AFIX 0 CL1S 3 0.547298 0.863925 0.477869 10.50000 0.08261 0.04042 = 0.08180 0.00338 -0.00437 0.00426 CL2S 3 0.424393 0.947606 0.423039 10.50000 0.04384 0.07683 = 0.08706 0.02520 0.01624 0.01565 C1S 1 0.536084 0.918189 0.414813 10.50000 0.04545 0.13199 = 0.02773 0.00481 0.01098 0.02702 AFIX 23 H1SA 2 0.542831 0.904539 0.364704 10.50000 -1.20000 H1SB 2 0.583593 0.945970 0.425543 10.50000 -1.20000 AFIX 0 CL3S 3 0.166181 0.458115 0.872706 10.50000 0.08050 0.05282 = 0.04994 0.01255 0.02225 0.01264 CL4S 3 0.006884 0.454261 0.772150 10.50000 0.04122 0.05597 = 0.13024 0.01710 0.01800 0.00737 C2S 1 0.051243 0.443476 0.858300 10.50000 0.08321 0.03165 = 0.13203 0.02139 0.06209 0.00756 AFIX 23 H2SA 2 0.041443 0.404788 0.870990 10.50000 -1.20000 H2SB 2 0.016767 0.465884 0.892234 10.50000 -1.20000 AFIX 0 P3 7 0.006832 0.729918 0.726223 11.00000 0.02983 0.08367 = 0.04987 -0.01670 0.01071 -0.02231 F1 5 0.018546 0.690295 0.656917 11.00000 0.05098 0.06544 = 0.10114 -0.03226 0.01995 -0.01098 F2 5 0.000175 0.759635 0.797081 11.00000 0.08868 0.20407 = 0.09025 -0.07250 0.01204 -0.05568 F3 5 0.114134 0.730190 0.731079 11.00000 0.04983 0.18748 = 0.11423 -0.06498 0.01772 -0.04242 F4 5 -0.097021 0.718337 0.726051 11.00000 0.03427 0.08603 = 0.12322 -0.02699 0.01586 -0.01643 F5 5 0.009844 0.664994 0.767201 11.00000 0.08371 0.12395 = 0.11600 0.01381 0.01096 0.01990 F6 5 0.000641 0.778914 0.676896 11.00000 0.17017 0.09146 = 0.11772 0.01371 0.04809 0.00404 HKLF 4 REM p_a.res in P2(1)/n REM R1 = 0.1151 for 8611 Fo > 4sig(Fo) and 0.1220 for all 9663 data REM 775 parameters refined using 258 restraints END WGHT 0.0974 358.4761 REM Highest difference peak 5.302, deepest hole -1.769, 1-sigma level 0.333 Q1 1 0.5185 0.4745 0.6668 11.00000 0.05 5.30 Q2 1 0.4268 0.4754 0.6159 11.00000 0.05 5.18 Q3 1 0.5033 0.4758 0.5577 11.00000 0.05 4.79 Q4 1 0.3963 0.5250 0.3841 11.00000 0.05 3.69 Q5 1 0.4717 0.5815 0.6076 11.00000 0.05 2.78 Q6 1 0.0953 0.7745 0.7006 11.00000 0.05 2.45 Q7 1 0.5000 0.5000 0.5000 10.50000 0.05 2.34 Q8 1 0.3020 0.4758 0.6105 11.00000 0.05 2.17 Q9 1 0.2886 0.5002 0.4971 11.00000 0.05 2.09 Q10 1 0.6114 0.8985 0.4365 11.00000 0.05 2.04 Q11 1 -0.0129 0.7985 0.7715 11.00000 0.05 1.95 Q12 1 0.0573 0.7073 0.7926 11.00000 0.05 1.92 Q13 1 0.3882 0.4991 0.5588 11.00000 0.05 1.85 Q14 1 0.3762 0.5012 0.4441 11.00000 0.05 1.82 Q15 1 -0.0627 0.7713 0.6606 11.00000 0.05 1.79 Q16 1 0.3957 0.5804 0.5363 11.00000 0.05 1.74 Q17 1 0.5642 0.5824 0.5990 11.00000 0.05 1.73 Q18 1 0.6118 0.5818 0.5437 11.00000 0.05 1.70 Q19 1 0.7232 0.6588 0.8173 11.00000 0.05 1.51 Q20 1 0.3817 0.4570 0.7200 11.00000 0.05 1.50 Q21 1 -0.0800 0.7172 0.7819 11.00000 0.05 1.49 Q22 1 0.5261 0.8620 0.4193 11.00000 0.05 1.39 Q23 1 0.4953 0.5832 0.4876 11.00000 0.05 1.37 Q24 1 0.2847 0.5279 0.3828 11.00000 0.05 1.36 Q25 1 0.1524 0.4818 0.8810 11.00000 0.05 1.29 Q26 1 0.2940 0.4607 0.6619 11.00000 0.05 1.19 Q27 1 0.5069 0.8744 0.4352 11.00000 0.05 1.19 Q28 1 0.0181 0.6787 0.7030 11.00000 0.05 1.17 Q29 1 0.5735 0.5615 0.5008 11.00000 0.05 1.16 Q30 1 0.3375 0.5588 0.5004 11.00000 0.05 1.13 Q31 1 0.3435 0.5360 0.2814 11.00000 0.05 1.13 Q32 1 0.3595 0.5776 0.6014 11.00000 0.05 1.08 Q33 1 0.5532 0.6593 0.8279 11.00000 0.05 1.07 Q34 1 0.4764 0.6407 0.3992 11.00000 0.05 1.07 Q35 1 0.0228 0.7786 0.7194 11.00000 0.05 1.06 Q36 1 0.3975 0.6647 0.7836 11.00000 0.05 1.06 Q37 1 0.4068 0.6591 0.8443 11.00000 0.05 1.05 Q38 1 0.1465 0.4444 0.8807 11.00000 0.05 1.05 Q39 1 0.1227 0.4672 0.8564 11.00000 0.05 1.05 Q40 1 0.4463 0.6604 0.9026 11.00000 0.05 1.04 Q41 1 0.5132 0.4206 0.8441 11.00000 0.05 1.03 Q42 1 0.6341 0.6610 0.7920 11.00000 0.05 1.02 Q43 1 0.1936 0.4601 0.8624 11.00000 0.05 1.00 Q44 1 0.3177 0.4429 0.5043 11.00000 0.05 1.00 Q45 1 0.4611 0.4824 0.7159 11.00000 0.05 0.99 Q46 1 0.1898 0.4784 0.6058 11.00000 0.05 0.99 Q47 1 0.3102 0.6628 0.8261 11.00000 0.05 0.99 Q48 1 0.5460 0.6647 0.8910 11.00000 0.05 0.97 Q49 1 0.3322 0.6733 0.9052 11.00000 0.05 0.95 Q50 1 0.5172 0.6747 0.8866 11.00000 0.05 0.94 ; _shelx_res_checksum 30542 _shelx_fab_file ; -17 0 -1 -1.1315 -0.4524 -17 0 1 -3.2053 -0.5609 -17 0 3 -3.2132 -0.7109 -17 1 -2 -0.0823 -0.3568 -17 1 -1 -0.0374 -0.2168 -17 1 0 -2.0536 -0.5548 -17 1 1 -0.1212 -0.1099 -17 1 2 -3.3212 -0.7628 -17 1 3 0.1270 -0.2892 -17 1 4 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-0.4415 -0.0433 8 19 8 -6.8044 -0.0057 8 19 9 0.0909 0.2815 8 19 10 -5.9782 -0.0262 8 19 11 -0.0376 0.1648 8 19 12 -3.2510 0.0203 8 20 8 1.9868 0.2418 8 20 9 -2.2059 0.1019 8 20 10 0.8982 0.1557 8 20 11 -0.4518 0.0767 8 21 8 0.5498 0.0019 8 21 9 0.0629 -0.0836 8 21 10 0.7212 -0.0915 8 22 8 -1.7222 -0.2039 8 22 9 -0.4814 -0.2676 9 0 9 4.9496 -0.0769 9 0 11 5.6186 -0.0974 9 0 13 1.6812 0.0017 9 0 15 -1.2080 -0.0036 9 0 17 -0.1957 0.0299 9 1 9 -0.9569 0.0267 9 1 10 4.5089 -0.0241 9 1 11 0.6398 -0.0294 9 1 12 2.9856 0.0645 9 1 13 1.5499 -0.0146 9 1 14 -1.0538 0.0674 9 1 15 1.1031 -0.0983 9 1 16 -1.3284 0.0037 9 1 17 0.6851 -0.1119 9 2 9 2.7188 -0.0844 9 2 10 0.0536 0.0317 9 2 11 3.8750 -0.0277 9 2 12 0.9768 0.0357 9 2 13 0.4467 0.0867 9 2 14 0.7913 0.0310 9 2 15 -2.1015 -0.0250 9 2 16 -0.4101 -0.0195 9 2 17 -0.8447 0.0325 9 3 9 -0.6248 0.0477 9 3 10 5.6916 -0.1531 9 3 11 -1.6633 0.0165 9 3 12 4.6836 0.0437 9 3 13 -0.6328 0.0556 9 3 14 -0.0903 0.0279 9 3 15 -1.0967 0.0145 9 3 16 -1.6182 -0.0636 9 3 17 -0.9609 0.0484 9 4 9 3.9854 -0.0984 9 4 10 -3.9384 -0.0356 9 4 11 7.1620 0.0142 9 4 12 -2.6179 -0.0239 9 4 13 3.1288 0.1172 9 4 14 -0.6764 -0.0618 9 4 15 -1.1787 -0.0533 9 4 16 -0.3268 -0.1554 9 4 17 -1.5261 0.0060 9 5 9 -1.9464 -0.0127 9 5 10 4.4831 -0.0466 9 5 11 -2.6164 -0.0328 9 5 12 4.6594 0.0769 9 5 13 -0.0066 -0.0743 9 5 14 -0.5395 -0.0312 9 5 15 0.4052 -0.2539 9 5 16 -2.0528 -0.1327 9 5 17 0.6466 -0.3552 9 6 9 1.4566 -0.1364 9 6 10 0.1464 0.0254 9 6 11 5.7562 -0.0711 9 6 12 0.7257 0.0378 9 6 13 1.6941 -0.0617 9 6 14 1.1929 -0.0941 9 6 15 -2.1321 -0.2079 9 6 16 -0.5509 -0.2356 9 6 17 -1.3741 -0.1041 9 7 9 2.3771 -0.0276 9 7 10 7.1487 -0.1100 9 7 11 -0.1702 0.0455 9 7 12 6.0538 -0.0616 9 7 13 1.2014 0.0206 9 7 14 -0.3751 -0.1752 9 7 15 0.1172 -0.0506 9 7 16 -2.0119 -0.1772 9 7 17 -0.9169 0.0809 9 8 9 4.4302 -0.0329 9 8 10 -1.3612 -0.0652 9 8 11 8.9474 -0.0285 9 8 12 -0.3731 -0.0787 9 8 13 2.6813 -0.1241 9 8 14 1.1711 -0.1895 9 8 15 -2.5349 -0.1926 9 8 16 0.3276 -0.0748 9 9 9 0.2739 -0.0588 9 9 10 5.9202 -0.0477 9 9 11 -0.7682 -0.0749 9 9 12 5.4462 -0.1249 9 9 13 1.4788 -0.2979 9 9 14 -1.7258 -0.2217 9 9 15 1.0999 -0.4444 9 9 16 -3.2234 -0.0658 9 10 9 -1.4184 -0.0699 9 10 10 -0.5992 0.0883 9 10 11 5.2988 -0.0769 9 10 12 0.5901 -0.0692 9 10 13 0.7705 -0.1699 9 10 14 0.9240 -0.3966 9 10 15 -3.2178 -0.0908 9 10 16 -0.7711 -0.3709 9 11 9 -2.3036 0.1071 9 11 10 2.9363 0.0678 9 11 11 -2.7971 0.0887 9 11 12 2.8728 0.0276 9 11 13 -0.9517 -0.1812 9 11 14 -2.1155 -0.0549 9 11 15 -1.3578 -0.3467 9 12 9 1.8766 0.1372 9 12 10 -4.7131 -0.0046 9 12 11 5.1518 0.2050 9 12 12 -2.7377 -0.2033 9 12 13 0.1498 0.0167 9 12 14 -1.1451 -0.5115 9 12 15 -2.8627 -0.0392 9 13 9 -1.5736 -0.0235 9 13 10 6.4833 0.1614 9 13 11 -1.2654 -0.1640 9 13 12 4.3348 0.0797 9 13 13 0.4753 -0.5132 9 13 14 -1.2591 -0.1276 9 13 15 0.8728 -0.7306 9 14 9 3.1487 -0.0324 9 14 10 -0.0428 0.0331 9 14 11 5.5607 0.0849 9 14 12 0.4746 -0.1209 9 14 13 1.4328 -0.0073 9 14 14 0.8576 -0.3818 9 15 9 -2.2225 0.0178 9 15 10 2.2351 0.0306 9 15 11 -3.5969 0.0702 9 15 12 1.0514 0.2226 9 15 13 -3.2573 0.0581 9 16 9 0.8467 -0.0663 9 16 10 -5.5177 -0.1240 9 16 11 0.3220 0.3404 9 16 12 -6.0775 -0.0216 9 16 13 -1.8559 0.4132 9 17 9 -0.8044 -0.1686 9 17 10 2.1197 0.1715 9 17 11 -1.4131 -0.1598 9 17 12 -0.2548 0.3890 9 18 9 2.4178 -0.1881 9 18 10 5.3159 -0.0098 9 18 11 1.4460 0.0107 9 19 9 6.2117 0.0372 9 19 10 0.2553 -0.3935 9 19 11 4.1033 0.0129 9 20 9 -1.3761 -0.4450 9 20 10 0.8787 -0.0817 10 0 10 -4.1903 0.1280 10 0 12 -2.3884 0.0704 10 0 14 0.7219 0.0386 10 0 16 0.3134 0.0525 10 1 10 -1.3084 -0.0033 10 1 11 -2.9871 -0.0137 10 1 12 -2.1382 -0.0348 10 1 13 -0.0218 -0.0973 10 1 14 -1.8335 -0.0033 10 1 15 1.2125 0.0139 10 1 16 -0.9454 0.1161 10 2 10 -2.8463 0.0929 10 2 11 -1.1596 0.0093 10 2 12 -1.7198 -0.0911 10 2 13 -1.4449 -0.0317 10 2 14 1.1923 -0.0536 10 2 15 -0.2461 0.0131 10 2 16 0.7130 0.0751 10 3 10 1.5522 0.0112 10 3 11 -4.9669 0.0035 10 3 12 0.9994 0.0053 10 3 13 -1.5634 -0.1320 10 3 14 0.7816 0.0153 10 3 15 0.9038 0.0616 10 3 16 1.1502 0.0610 10 4 10 -5.4842 0.0236 10 4 11 3.0531 -0.0378 10 4 12 -4.7438 -0.1942 10 4 13 1.1097 -0.0231 10 4 14 -0.2697 -0.0744 10 4 15 0.4899 0.1125 10 4 16 0.8736 0.1094 10 5 10 2.2386 -0.0773 10 5 11 -5.1450 -0.0517 10 5 12 0.8570 -0.0814 10 5 13 -1.5303 -0.0965 10 5 14 -0.5416 0.0599 10 5 15 1.2990 0.1362 10 5 16 -0.4704 0.2382 10 6 10 -4.6099 0.1351 10 6 11 0.4037 -0.0419 10 6 12 -3.8522 0.0302 10 6 13 -1.0074 0.0476 10 6 14 0.9273 0.1871 10 6 15 -0.1054 0.2069 10 6 16 1.2142 0.2662 10 7 10 0.6149 0.0088 10 7 11 -7.5279 -0.0226 10 7 12 -0.0092 0.0512 10 7 13 -1.8491 0.0932 10 7 14 -0.4782 0.2153 10 7 15 1.6588 0.2952 10 7 16 0.7238 0.1700 10 8 10 -8.3317 -0.1296 10 8 11 1.7656 -0.0248 10 8 12 -5.6712 -0.0696 10 8 13 -0.2852 0.1860 10 8 14 1.0632 0.1725 10 8 15 -0.2543 0.3219 10 9 10 1.8654 -0.0844 10 9 11 -7.0374 0.0136 10 9 12 0.5124 0.0712 10 9 13 -0.9186 0.1803 10 9 14 -0.5653 0.4286 10 9 15 2.7341 0.1922 10 10 10 -4.0880 0.1241 10 10 11 1.9180 -0.0665 10 10 12 -3.1781 0.2117 10 10 13 0.2194 0.3224 10 10 14 2.1814 0.3042 10 10 15 0.8936 0.5301 10 11 10 4.4145 -0.1600 10 11 11 -4.2165 -0.0585 10 11 12 2.5634 0.0933 10 11 13 0.4082 0.1625 10 11 14 1.5310 0.5033 10 12 10 -5.1167 -0.2780 10 12 11 4.2367 -0.0712 10 12 12 -2.5344 -0.1746 10 12 13 1.7879 0.3972 10 12 14 2.0467 0.1084 10 13 10 2.7165 -0.1275 10 13 11 -5.8858 -0.2277 10 13 12 0.9789 0.1885 10 13 13 -0.5982 0.0364 10 14 10 -5.0849 -0.0184 10 14 11 1.6203 -0.0618 10 14 12 -2.9183 -0.0101 10 14 13 0.2756 0.2482 10 15 10 5.0366 -0.0946 10 15 11 -1.6355 -0.1440 10 15 12 4.4583 -0.0801 10 16 10 -0.6649 -0.1372 10 16 11 6.6097 0.0159 10 16 12 1.2112 -0.4698 10 17 10 1.8691 0.1796 10 17 11 -0.5440 -0.3814 10 18 10 -1.7776 0.1484 11 0 11 1.2407 -0.1124 11 0 13 -0.5661 -0.0708 11 0 15 -0.6465 -0.0694 11 1 11 2.6966 0.0398 11 1 12 0.1428 0.0746 11 1 13 2.5522 0.1160 11 1 14 -1.0283 0.0474 11 1 15 1.4793 0.0280 11 2 11 1.1132 0.0331 11 2 12 1.9778 -0.0258 11 2 13 -0.3976 0.1764 11 2 14 1.0748 0.0214 11 2 15 -0.4072 0.0112 11 3 11 -1.0646 -0.0856 11 3 12 1.9536 0.2111 11 3 13 -0.5718 -0.0235 11 3 14 -0.0989 0.1444 11 3 15 -1.1800 -0.0466 11 4 11 3.7983 0.1767 11 4 12 -1.5311 0.1520 11 4 13 1.3082 0.2804 11 4 14 -0.6571 0.0935 11 4 15 -0.2462 -0.0019 11 5 11 -1.1907 0.2529 11 5 12 2.5495 0.1966 11 5 13 0.4433 0.2258 11 5 14 -0.3533 0.0530 11 5 15 0.4621 0.0400 11 6 11 3.9574 0.0172 11 6 12 0.5470 0.0372 11 6 13 0.4996 0.0151 11 6 14 0.7891 -0.0947 11 6 15 -0.7434 -0.1986 11 7 11 -0.9243 -0.0626 11 7 12 3.2789 0.1505 11 7 13 0.5307 -0.2171 11 7 14 -0.7919 -0.1283 11 7 15 -0.3163 -0.3093 11 8 11 6.1860 0.3171 11 8 12 -0.7304 0.0520 11 8 13 0.6077 0.0725 11 8 14 0.1535 -0.2577 11 9 11 -1.9317 0.2746 11 9 12 2.8892 0.0064 11 9 13 -0.0922 -0.0903 11 9 14 -1.7811 -0.1650 11 10 11 3.9173 -0.1222 11 10 12 -1.1506 -0.0584 11 10 13 -0.6946 -0.3102 11 10 14 -0.6738 -0.4734 11 11 11 -3.1984 0.1102 11 11 12 1.0858 -0.0618 11 11 13 -1.0448 -0.3836 11 12 11 3.4041 0.3365 11 12 12 -1.6143 0.0409 11 12 13 -0.7328 -0.0106 11 13 11 -1.7640 0.3218 11 13 12 1.9739 0.1378 11 14 11 3.1817 0.0478 11 14 12 -1.1270 0.0237 11 15 11 -4.8120 0.1461 12 0 12 0.8944 0.0901 12 0 14 0.8939 0.0432 12 1 12 -2.8973 -0.1022 12 1 13 0.9639 -0.0875 12 1 14 -2.0148 -0.1551 12 2 12 0.4543 -0.1868 12 2 13 -1.7979 0.0134 12 2 14 0.2187 -0.2013 12 3 12 0.2741 0.1128 12 3 13 -0.2233 -0.3484 12 3 14 0.9029 0.0129 12 4 12 -1.2790 -0.3285 12 4 13 0.6927 -0.2596 12 4 14 -0.1887 -0.2356 12 5 12 -0.2557 -0.4236 12 5 13 -0.3357 -0.2512 12 5 14 -0.6435 -0.3439 12 6 12 -1.0844 -0.1919 12 6 13 -1.3153 -0.0440 12 6 14 0.3630 -0.0684 12 7 12 -0.4428 0.1661 12 7 13 0.2279 -0.1938 12 8 12 -1.2847 -0.3377 12 8 13 -0.1904 -0.0063 12 9 12 0.4310 -0.3331 12 9 13 0.9142 0.0042 12 10 12 -0.3199 0.1344 12 11 12 -0.0543 0.0915 13 0 13 -0.8419 -0.0187 13 1 13 2.1153 0.1204 13 2 13 -0.2954 0.2944 13 3 13 -0.3446 -0.0841 13 4 13 0.3989 0.3457 0 0 0 0.0 0.0 ; _shelx_fab_checksum 15577 _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.555 _oxdiff_exptl_absorpt_empirical_full_min 0.702 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.51257(5) 0.47280(3) 0.61173(4) 0.0172(3) Uani 1 1 d . . . . . Cu1 Cu 0.38450(16) 0.49968(9) 0.50366(13) 0.0178(5) Uani 1 1 d . . . . . Cu2 Cu 0.50129(18) 0.58172(9) 0.54315(13) 0.0215(6) Uani 1 1 d . . . . . P1 P 0.3715(3) 0.46344(18) 0.6691(2) 0.0210(9) Uani 1 1 d . . . . . P2 P 0.3372(3) 0.53533(16) 0.3368(2) 0.0205(9) Uani 1 1 d . . . . . N1 N 0.3091(12) 0.5446(7) 0.5785(9) 0.034(3) Uani 1 1 d . U . . . N2 N 0.2894(11) 0.4580(6) 0.4360(8) 0.026(3) Uani 1 1 d . . . . . N3 N 0.515(2) 0.6589(7) 0.7739(11) 0.0698(18) Uani 1 1 d . U . . . N4 N 0.4926(11) 0.7377(5) 0.5366(9) 0.029(3) Uani 1 1 d . U . . . C1 C 0.516(2) 0.5526(9) 0.6474(13) 0.068(2) Uani 1 1 d . U . . . C2 C 0.508(2) 0.6026(9) 0.6594(13) 0.0687(19) Uani 1 1 d . U . . . C3 C 0.506(2) 0.6579(9) 0.6930(13) 0.0693(19) Uani 1 1 d . U . . . H3A H 0.5561 0.6798 0.6739 0.083 Uiso 1 1 calc R U . . . H3B H 0.4482 0.6757 0.6772 0.083 Uiso 1 1 calc R U . . . C4 C 0.445(3) 0.6606(9) 0.8190(13) 0.0700(18) Uani 1 1 d . U . . . C5 C 0.345(2) 0.6616(9) 0.8031(13) 0.0703(18) Uani 1 1 d . U . . . H5 H 0.3209 0.6622 0.7542 0.084 Uiso 1 1 calc R U . . . C6 C 0.286(3) 0.6617(9) 0.8609(13) 0.0705(19) Uani 1 1 d . U . . . H6 H 0.2222 0.6616 0.8505 0.085 Uiso 1 1 calc R U . . . C7 C 0.319(3) 0.6620(9) 0.9334(13) 0.0705(19) Uani 1 1 d . U . . . H7 H 0.2765 0.6623 0.9708 0.085 Uiso 1 1 calc R U . . . C8 C 0.412(2) 0.6619(9) 0.9526(13) 0.0703(18) Uani 1 1 d . U . . . H8 H 0.4325 0.6622 1.0022 0.084 Uiso 1 1 calc R U . . . C9 C 0.477(3) 0.6613(9) 0.8935(13) 0.0701(18) Uani 1 1 d . U . . . C10 C 0.577(3) 0.6596(9) 0.8919(13) 0.0700(18) Uani 1 1 d . U . . . C11 C 0.649(3) 0.6596(9) 0.9458(14) 0.0701(18) Uani 1 1 d . U . . . H11 H 0.6370 0.6622 0.9959 0.084 Uiso 1 1 calc R U . . . C12 C 0.738(3) 0.6557(9) 0.9248(13) 0.0702(19) Uani 1 1 d . U . . . H12 H 0.7866 0.6531 0.9601 0.084 Uiso 1 1 calc R U . . . C13 C 0.754(3) 0.6555(9) 0.8482(13) 0.0703(19) Uani 1 1 d . U . . . H13 H 0.8149 0.6551 0.8335 0.084 Uiso 1 1 calc R U . . . C14 C 0.683(3) 0.6559(9) 0.7949(14) 0.0702(18) Uani 1 1 d . U . . . H14 H 0.6963 0.6544 0.7449 0.084 Uiso 1 1 calc R U . . . C15 C 0.594(3) 0.6585(9) 0.8154(13) 0.0700(18) Uani 1 1 d . U . . . C16 C 0.4905(11) 0.6027(6) 0.4364(10) 0.021(2) Uani 1 1 d . U . . . C17 C 0.4833(11) 0.6467(6) 0.4676(10) 0.021(2) Uani 1 1 d . U . . . C18 C 0.4842(12) 0.7097(6) 0.4653(10) 0.021(2) Uani 1 1 d . U . . . H18A H 0.5354 0.7214 0.4360 0.025 Uiso 1 1 calc R U . . . H18B H 0.4273 0.7221 0.4396 0.025 Uiso 1 1 calc R U . . . C19 C 0.4224(14) 0.7570(7) 0.5751(11) 0.032(3) Uani 1 1 d . U . . . C20 C 0.3259(14) 0.7505(7) 0.5634(11) 0.032(4) Uani 1 1 d . . . . . H20 H 0.3024 0.7311 0.5220 0.038 Uiso 1 1 calc R U . . . C21 C 0.2646(15) 0.7730(10) 0.6135(13) 0.047(6) Uani 1 1 d . . . . . H21 H 0.2006 0.7694 0.6059 0.056 Uiso 1 1 calc R U . . . C22 C 0.3037(18) 0.8010(10) 0.6754(15) 0.054(6) Uani 1 1 d . . . . . H22 H 0.2638 0.8157 0.7094 0.064 Uiso 1 1 calc R U . . . C23 C 0.3960(19) 0.8081(9) 0.6888(13) 0.050(6) Uani 1 1 d . . . . . H23 H 0.4185 0.8272 0.7308 0.060 Uiso 1 1 calc R U . . . C24 C 0.4558(15) 0.7866(7) 0.6389(11) 0.035(3) Uani 1 1 d . U . . . C25 C 0.5562(15) 0.7838(7) 0.6372(11) 0.034(3) Uani 1 1 d . U . . . C26 C 0.6307(15) 0.8024(8) 0.6827(11) 0.034(5) Uani 1 1 d . . . . . H26 H 0.6203 0.8232 0.7250 0.041 Uiso 1 1 calc R U . . . C27 C 0.7199(13) 0.7897(8) 0.6642(12) 0.036(5) Uani 1 1 d . . . . . H27 H 0.7696 0.8016 0.6950 0.043 Uiso 1 1 calc R U . . . C28 C 0.7368(16) 0.7601(8) 0.6016(11) 0.040(5) Uani 1 1 d . . . . . H28 H 0.7979 0.7522 0.5912 0.047 Uiso 1 1 calc R U . . . C29 C 0.6664(15) 0.7416(7) 0.5535(11) 0.036(5) Uani 1 1 d . . . . . H29 H 0.6794 0.7223 0.5105 0.043 Uiso 1 1 calc R U . . . C30 C 0.5723(14) 0.7530(7) 0.5714(10) 0.030(3) Uani 1 1 d . U . . . C111 C 0.3892(12) 0.4632(7) 0.7678(12) 0.030(4) Uani 1 1 d . . . . . C112 C 0.4125(15) 0.4133(9) 0.8060(11) 0.037(5) Uani 1 1 d . . . . . H112 H 0.4154 0.3804 0.7791 0.045 Uiso 1 1 calc R U . . . C113 C 0.4306(17) 0.4119(10) 0.8800(12) 0.046(6) Uani 1 1 d . . . . . H113 H 0.4434 0.3780 0.9031 0.055 Uiso 1 1 calc R U . . . C114 C 0.430(2) 0.4597(11) 0.9223(13) 0.070(9) Uani 1 1 d . . . . . H114 H 0.4441 0.4583 0.9732 0.084 Uiso 1 1 calc R U . . . C115 C 0.409(2) 0.5103(9) 0.8870(12) 0.055(7) Uani 1 1 d . . . . . H115 H 0.4085 0.5428 0.9147 0.066 Uiso 1 1 calc R U . . . C116 C 0.3898(16) 0.5121(7) 0.8129(11) 0.035(5) Uani 1 1 d . . . . . H116 H 0.3765 0.5463 0.7905 0.042 Uiso 1 1 calc R U . . . C121 C 0.2969(15) 0.4040(10) 0.6516(12) 0.043(4) Uani 1 1 d . U . . . C122 C 0.2004(15) 0.4098(11) 0.6437(13) 0.048(4) Uani 1 1 d . U . . . H122 H 0.1746 0.4451 0.6470 0.058 Uiso 1 1 calc R U . . . C123 C 0.1414(17) 0.3642(11) 0.6310(14) 0.056(4) Uani 1 1 d . U . . . H123 H 0.0775 0.3692 0.6269 0.067 Uiso 1 1 calc R U . . . C124 C 0.1796(16) 0.3110(11) 0.6246(13) 0.052(4) Uani 1 1 d . U . . . H124 H 0.1418 0.2802 0.6153 0.062 Uiso 1 1 calc R U . . . C125 C 0.2762(15) 0.3053(10) 0.6323(12) 0.044(4) Uani 1 1 d . U . . . H125 H 0.3023 0.2701 0.6285 0.053 Uiso 1 1 calc R U . . . C126 C 0.3349(15) 0.3517(9) 0.6459(12) 0.041(4) Uani 1 1 d . U . . . H126 H 0.3988 0.3469 0.6509 0.049 Uiso 1 1 calc R U . . . C131 C 0.2968(15) 0.5240(9) 0.6472(11) 0.038(3) Uani 1 1 d . U . . . C132 C 0.2335(16) 0.5460(10) 0.6941(12) 0.044(4) Uani 1 1 d . U . . . H132 H 0.2238 0.5293 0.7396 0.053 Uiso 1 1 calc R U . . . C133 C 0.1854(16) 0.5927(10) 0.6726(12) 0.046(4) Uani 1 1 d . U . . . H133 H 0.1429 0.6082 0.7038 0.055 Uiso 1 1 calc R U . . . C134 C 0.1995(15) 0.6166(9) 0.6053(11) 0.043(4) Uani 1 1 d . U . . . H134 H 0.1682 0.6490 0.5910 0.052 Uiso 1 1 calc R U . . . C135 C 0.2604(15) 0.5923(9) 0.5594(11) 0.038(3) Uani 1 1 d . U . . . H135 H 0.2693 0.6085 0.5134 0.046 Uiso 1 1 calc R U . . . C211 C 0.3233(14) 0.5322(7) 0.2369(11) 0.030(4) Uani 1 1 d . . . . . C212 C 0.3673(18) 0.4912(8) 0.1958(11) 0.043(6) Uani 1 1 d . . . . . H212 H 0.4090 0.4671 0.2201 0.051 Uiso 1 1 calc R U . . . C213 C 0.3504(19) 0.4861(8) 0.1218(11) 0.048(6) Uani 1 1 d . . . . . H213 H 0.3809 0.4584 0.0965 0.057 Uiso 1 1 calc R U . . . C214 C 0.2902(19) 0.5202(9) 0.0827(12) 0.049(6) Uani 1 1 d . . . . . H214 H 0.2780 0.5153 0.0320 0.059 Uiso 1 1 calc R U . . . C215 C 0.2481(16) 0.5620(10) 0.1211(12) 0.046(6) Uani 1 1 d . . . . . H215 H 0.2095 0.5869 0.0952 0.056 Uiso 1 1 calc R U . . . C216 C 0.2615(16) 0.5678(9) 0.1961(10) 0.040(5) Uani 1 1 d . . . . . H216 H 0.2298 0.5954 0.2206 0.048 Uiso 1 1 calc R U . . . C221 C 0.2668(12) 0.5949(7) 0.3598(9) 0.022(4) Uani 1 1 d . . . . . C222 C 0.1803(14) 0.5920(9) 0.3868(11) 0.037(5) Uani 1 1 d . . . . . H222 H 0.1537 0.5575 0.3954 0.045 Uiso 1 1 calc R U . . . C223 C 0.1322(14) 0.6397(11) 0.4013(13) 0.051(6) Uani 1 1 d . . . . . H223 H 0.0729 0.6370 0.4190 0.061 Uiso 1 1 calc R U . . . C224 C 0.1698(16) 0.6918(9) 0.3904(12) 0.045(6) Uani 1 1 d . . . . . H224 H 0.1372 0.7237 0.4021 0.054 Uiso 1 1 calc R U . . . C225 C 0.2543(17) 0.6954(9) 0.3627(12) 0.043(5) Uani 1 1 d . . . . . H225 H 0.2790 0.7304 0.3534 0.051 Uiso 1 1 calc R U . . . C226 C 0.3063(14) 0.6481(7) 0.3473(11) 0.030(4) Uani 1 1 d . . . . . H226 H 0.3655 0.6513 0.3294 0.036 Uiso 1 1 calc R U . . . C231 C 0.2687(13) 0.4754(7) 0.3658(10) 0.028(4) Uani 1 1 d . . . . . C232 C 0.2014(15) 0.4504(9) 0.3199(12) 0.040(5) Uani 1 1 d . . . . . H232 H 0.1889 0.4641 0.2723 0.048 Uiso 1 1 calc R U . . . C233 C 0.1523(17) 0.4048(9) 0.3447(13) 0.050(6) Uani 1 1 d . . . . . H233 H 0.1060 0.3880 0.3148 0.060 Uiso 1 1 calc R U . . . C234 C 0.1752(18) 0.3856(9) 0.4156(13) 0.055(7) Uani 1 1 d . . . . . H234 H 0.1447 0.3550 0.4344 0.066 Uiso 1 1 calc R U . . . C235 C 0.2449(15) 0.4128(7) 0.4588(11) 0.035(5) Uani 1 1 d . . . . . H235 H 0.2610 0.3986 0.5057 0.042 Uiso 1 1 calc R U . . . Cl1S Cl 0.5473(11) 0.8639(5) 0.4779(8) 0.069(4) Uani 0.5 1 d . . P . . Cl2S Cl 0.4244(9) 0.9476(6) 0.4230(9) 0.069(4) Uani 0.5 1 d . . P . . C1S C 0.536(4) 0.918(3) 0.415(3) 0.068(17) Uani 0.5 1 d . . P . . H1SA H 0.5428 0.9045 0.3647 0.082 Uiso 0.5 1 calc R U P . . H1SB H 0.5836 0.9460 0.4255 0.082 Uiso 0.5 1 calc R U P . . Cl3S Cl 0.1662(10) 0.4581(5) 0.8727(7) 0.060(3) Uani 0.5 1 d . . P . . Cl4S Cl 0.0069(9) 0.4543(6) 0.7722(10) 0.075(4) Uani 0.5 1 d . . P . . C2S C 0.051(4) 0.443(2) 0.858(4) 0.08(2) Uani 0.5 1 d . . P . . H2SA H 0.0414 0.4048 0.8710 0.097 Uiso 0.5 1 calc R U P . . H2SB H 0.0168 0.4659 0.8922 0.097 Uiso 0.5 1 calc R U P . . P3 P 0.0068(4) 0.7299(3) 0.7262(4) 0.0542(16) Uani 1 1 d . U . . . F1 F 0.0185(10) 0.6903(7) 0.6569(10) 0.072(4) Uani 1 1 d . U . . . F2 F 0.0002(14) 0.7596(12) 0.7971(12) 0.127(7) Uani 1 1 d . U . . . F3 F 0.1141(12) 0.7302(11) 0.7311(12) 0.117(6) Uani 1 1 d . U . . . F4 F -0.0970(10) 0.7183(7) 0.7261(11) 0.081(5) Uani 1 1 d . U . . . F5 F 0.0098(14) 0.6650(10) 0.7672(12) 0.108(6) Uani 1 1 d . U . . . F6 F 0.0006(19) 0.7789(9) 0.6769(13) 0.125(6) Uani 1 1 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 0.0261(4) 0.0102(4) 0.0156(4) 0.0001(3) 0.0048(3) 0.0012(3) Cu1 0.0225(12) 0.0140(11) 0.0174(12) 0.0028(9) 0.0046(10) 0.0009(9) Cu2 0.0372(15) 0.0107(11) 0.0165(12) -0.0009(9) 0.0004(10) 0.0007(10) P1 0.026(2) 0.023(2) 0.015(2) 0.0064(17) 0.0118(17) 0.0068(17) P2 0.031(2) 0.0117(19) 0.019(2) 0.0008(16) 0.0007(18) -0.0035(17) N1 0.042(7) 0.032(6) 0.027(6) 0.014(5) 0.007(6) 0.017(6) N2 0.034(8) 0.014(7) 0.031(9) 0.002(6) 0.002(7) -0.006(6) N3 0.154(5) 0.017(2) 0.037(3) -0.007(2) -0.014(3) 0.028(3) N4 0.045(7) 0.006(5) 0.034(6) -0.006(5) -0.008(6) -0.002(5) C1 0.153(5) 0.016(3) 0.035(3) -0.006(3) -0.013(4) 0.029(4) C2 0.153(5) 0.016(3) 0.035(3) -0.006(3) -0.014(4) 0.029(3) C3 0.153(5) 0.017(3) 0.036(3) -0.006(2) -0.014(3) 0.028(3) C4 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C5 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C6 0.154(5) 0.018(3) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C7 0.154(5) 0.018(3) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C8 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C9 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.014(3) 0.029(3) C10 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.014(3) 0.028(3) C11 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.013(3) 0.028(3) C12 0.154(5) 0.018(3) 0.037(3) -0.007(2) -0.013(3) 0.028(3) C13 0.154(5) 0.018(3) 0.037(3) -0.007(2) -0.013(3) 0.028(3) C14 0.154(5) 0.018(2) 0.037(3) -0.007(2) -0.013(3) 0.028(3) C15 0.154(5) 0.017(2) 0.037(3) -0.007(2) -0.013(3) 0.028(3) C16 0.022(5) 0.012(4) 0.028(5) -0.002(4) -0.004(4) 0.006(4) C17 0.022(5) 0.012(4) 0.029(5) -0.002(4) -0.004(4) 0.007(4) C18 0.022(5) 0.012(5) 0.029(5) -0.002(4) -0.004(4) 0.007(4) C19 0.048(7) 0.011(6) 0.037(7) -0.005(5) -0.011(6) 0.003(6) C20 0.045(12) 0.016(9) 0.034(11) -0.006(7) -0.006(9) 0.004(8) C21 0.035(12) 0.050(13) 0.056(14) 0.006(11) 0.002(10) 0.026(10) C22 0.053(15) 0.044(13) 0.063(16) -0.013(12) -0.011(12) 0.014(11) C23 0.081(18) 0.031(11) 0.038(13) -0.018(10) -0.005(12) 0.009(11) C24 0.050(7) 0.012(6) 0.040(7) -0.007(6) -0.013(7) 0.003(6) C25 0.050(7) 0.012(6) 0.037(7) -0.005(6) -0.011(7) 0.000(6) C26 0.056(13) 0.022(9) 0.024(10) -0.007(8) 0.003(9) 0.004(9) C27 0.026(10) 0.037(11) 0.044(12) -0.007(9) -0.003(9) -0.003(8) C28 0.052(13) 0.032(11) 0.034(11) 0.004(9) -0.009(10) -0.009(10) C29 0.060(14) 0.018(9) 0.030(11) 0.002(8) 0.002(10) -0.010(9) C30 0.047(7) 0.008(6) 0.033(7) -0.004(5) -0.005(6) -0.007(6) C111 0.022(9) 0.014(8) 0.055(13) 0.007(8) 0.006(8) 0.007(7) C112 0.046(12) 0.040(11) 0.027(11) 0.009(9) 0.004(9) 0.018(10) C113 0.058(14) 0.049(13) 0.031(12) 0.010(10) 0.009(10) 0.016(11) C114 0.13(3) 0.052(15) 0.023(12) 0.000(11) 0.013(14) 0.008(16) C115 0.12(2) 0.027(11) 0.024(11) -0.003(9) 0.020(13) 0.014(12) C116 0.067(14) 0.013(8) 0.027(10) -0.006(7) 0.005(10) 0.010(9) C121 0.035(7) 0.051(8) 0.041(8) 0.022(7) 0.003(7) -0.015(7) C122 0.035(7) 0.063(8) 0.047(8) 0.030(7) 0.008(7) -0.013(7) C123 0.043(8) 0.070(9) 0.053(8) 0.032(8) 0.002(7) -0.016(7) C124 0.044(8) 0.062(8) 0.050(8) 0.029(7) -0.003(7) -0.025(7) C125 0.038(7) 0.049(8) 0.046(8) 0.021(7) -0.004(7) -0.023(7) C126 0.037(7) 0.047(8) 0.039(8) 0.016(7) 0.002(7) -0.014(7) C131 0.046(7) 0.041(7) 0.027(7) 0.010(6) 0.011(6) 0.017(7) C132 0.055(8) 0.051(8) 0.029(7) 0.012(6) 0.019(7) 0.023(7) C133 0.054(8) 0.053(8) 0.033(7) 0.010(7) 0.020(7) 0.032(7) C134 0.050(8) 0.046(7) 0.035(7) 0.013(6) 0.016(7) 0.033(7) C135 0.046(7) 0.039(7) 0.030(7) 0.015(6) 0.012(6) 0.023(6) C211 0.042(11) 0.010(8) 0.038(11) 0.000(7) -0.002(9) -0.007(8) C212 0.083(17) 0.018(9) 0.027(11) -0.012(8) -0.005(11) 0.021(10) C213 0.10(2) 0.023(10) 0.019(10) -0.002(8) 0.001(11) 0.013(11) C214 0.080(17) 0.043(13) 0.024(11) 0.000(9) -0.001(11) -0.002(12) C215 0.056(14) 0.051(13) 0.031(12) 0.014(10) -0.008(10) 0.023(11) C216 0.058(14) 0.044(12) 0.016(9) -0.003(8) -0.012(9) 0.021(10) C221 0.030(9) 0.024(9) 0.012(8) -0.001(7) 0.000(7) 0.006(7) C222 0.031(11) 0.047(12) 0.034(11) -0.001(9) -0.002(9) 0.011(9) C223 0.023(11) 0.071(17) 0.056(15) -0.017(12) -0.016(10) 0.024(11) C224 0.053(14) 0.040(13) 0.041(13) -0.009(10) -0.017(11) 0.032(11) C225 0.060(15) 0.026(10) 0.042(13) -0.003(9) -0.014(11) 0.008(10) C226 0.037(11) 0.014(8) 0.038(11) -0.003(7) -0.014(9) 0.003(7) C231 0.030(10) 0.024(9) 0.030(10) -0.009(8) 0.003(8) -0.014(8) C232 0.044(12) 0.039(11) 0.035(11) 0.009(9) -0.020(10) -0.017(10) C233 0.063(15) 0.033(11) 0.051(14) 0.013(10) -0.031(12) -0.019(11) C234 0.073(17) 0.036(12) 0.052(14) 0.021(10) -0.028(12) -0.038(12) C235 0.053(13) 0.020(9) 0.029(10) 0.013(8) -0.020(9) -0.011(9) Cl1S 0.083(10) 0.040(6) 0.082(9) 0.003(6) -0.004(7) 0.004(6) Cl2S 0.044(7) 0.077(9) 0.087(10) 0.025(7) 0.016(6) 0.016(6) C1S 0.05(3) 0.13(5) 0.03(2) 0.00(3) 0.01(2) 0.03(3) Cl3S 0.080(9) 0.053(7) 0.050(7) 0.013(5) 0.022(6) 0.013(6) Cl4S 0.041(7) 0.056(8) 0.130(14) 0.017(8) 0.018(7) 0.007(6) C2S 0.08(4) 0.03(3) 0.13(6) 0.02(3) 0.06(4) 0.01(3) P3 0.030(3) 0.084(4) 0.050(3) -0.017(3) 0.011(2) -0.022(3) F1 0.051(8) 0.065(9) 0.101(11) -0.032(8) 0.020(7) -0.011(7) F2 0.089(11) 0.204(16) 0.090(11) -0.072(12) 0.012(10) -0.056(12) F3 0.050(9) 0.187(15) 0.114(12) -0.065(12) 0.018(9) -0.042(10) F4 0.034(7) 0.086(10) 0.123(12) -0.027(9) 0.016(8) -0.016(7) F5 0.084(11) 0.124(13) 0.116(13) 0.014(11) 0.011(10) 0.020(11) F6 0.170(15) 0.091(12) 0.118(13) 0.014(11) 0.048(13) 0.004(12) 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' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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' P P 0.2955 0.4335 '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 Cu1 Pt1 Cu1 76.59(8) 3_666 . ? Cu1 Pt1 Cu2 56.85(7) . . ? Cu1 Pt1 Cu2 54.55(7) 3_666 3_666 ? Cu1 Pt1 Cu2 58.04(7) 3_666 . ? Cu1 Pt1 Cu2 55.65(7) . 3_666 ? Cu2 Pt1 Cu2 89.91(6) . 3_666 ? P1 Pt1 Cu1 152.68(12) . 3_666 ? P1 Pt1 Cu1 76.18(12) . . ? P1 Pt1 Cu2 109.83(12) . 3_666 ? P1 Pt1 Cu2 104.08(11) . . ? P2 Pt1 Cu1 77.92(12) 3_666 3_666 ? P2 Pt1 Cu1 154.35(12) 3_666 . ? P2 Pt1 Cu2 110.15(12) 3_666 3_666 ? P2 Pt1 Cu2 106.17(11) 3_666 . ? P2 Pt1 P1 129.10(15) 3_666 . ? C1 Pt1 Cu1 90.5(9) . 3_666 ? C1 Pt1 Cu1 90.3(7) . . ? C1 Pt1 Cu2 133.7(7) . 3_666 ? C1 Pt1 Cu2 43.8(6) . . ? C1 Pt1 P1 87.5(10) . . ? C1 Pt1 P2 87.0(9) . 3_666 ? C16 Pt1 Cu1 83.7(5) 3_666 3_666 ? C16 Pt1 Cu1 84.5(5) 3_666 . ? C16 Pt1 Cu2 39.3(5) 3_666 3_666 ? C16 Pt1 Cu2 129.2(5) 3_666 . ? C16 Pt1 P1 95.9(5) 3_666 . ? C16 Pt1 P2 95.6(5) 3_666 3_666 ? C16 Pt1 C1 173.0(8) 3_666 . ? Pt1 Cu1 Pt1 103.41(8) 3_666 . ? Pt1 Cu1 Cu2 64.71(7) 3_666 3_666 ? Pt1 Cu1 Cu2 69.33(7) . 3_666 ? Cu2 Cu1 Pt1 65.35(7) . . ? Cu2 Cu1 Pt1 70.11(8) . 3_666 ? Cu2 Cu1 Cu2 103.33(10) . 3_666 ? N1 Cu1 Pt1 134.3(4) . 3_666 ? N1 Cu1 Pt1 91.0(4) . . ? N1 Cu1 Cu2 157.0(4) . 3_666 ? N1 Cu1 Cu2 77.6(5) . . ? N2 Cu1 Pt1 136.7(4) . . ? N2 Cu1 Pt1 92.2(4) . 3_666 ? N2 Cu1 Cu2 82.1(4) . 3_666 ? N2 Cu1 Cu2 156.2(4) . . ? N2 Cu1 N1 106.5(7) . . ? Pt1 Cu2 Pt1 90.09(6) . 3_666 ? Cu1 Cu2 Pt1 55.34(7) . 3_666 ? Cu1 Cu2 Pt1 57.81(7) . . ? Cu1 Cu2 Pt1 57.25(7) 3_666 . ? Cu1 Cu2 Pt1 55.01(7) 3_666 3_666 ? Cu1 Cu2 Cu1 76.67(10) . 3_666 ? C1 Cu2 Pt1 44.3(6) . . ? C1 Cu2 Pt1 134.4(6) . 3_666 ? C1 Cu2 Cu1 90.2(7) . 3_666 ? C1 Cu2 Cu1 91.5(9) . . ? C1 Cu2 C2 34.1(8) . . ? C1 Cu2 C17 151.5(7) . . ? C2 Cu2 Pt1 78.3(6) . . ? C2 Cu2 Pt1 168.3(6) . 3_666 ? C2 Cu2 Cu1 118.0(7) . 3_666 ? C2 Cu2 Cu1 115.6(9) . . ? C16 Cu2 Pt1 39.9(5) . 3_666 ? C16 Cu2 Pt1 129.9(5) . . ? C16 Cu2 Cu1 84.4(5) . 3_666 ? C16 Cu2 Cu1 84.8(5) . . ? C16 Cu2 C1 174.1(8) . . ? C16 Cu2 C2 151.8(7) . . ? C16 Cu2 C17 34.4(7) . . ? C17 Cu2 Pt1 74.1(5) . 3_666 ? C17 Cu2 Pt1 163.9(5) . . ? C17 Cu2 Cu1 113.3(5) . 3_666 ? C17 Cu2 Cu1 108.9(5) . . ? C17 Cu2 C2 117.4(7) . . ? C111 P1 Pt1 110.8(6) . . ? C111 P1 C121 103.1(9) . . ? C111 P1 C131 105.6(8) . . ? C121 P1 Pt1 121.6(8) . . ? C121 P1 C131 104.5(10) . . ? C131 P1 Pt1 110.0(7) . . ? C211 P2 Pt1 116.9(7) . 3_666 ? C211 P2 C221 102.9(8) . . ? C211 P2 C231 102.4(8) . . ? C221 P2 Pt1 119.8(6) . 3_666 ? C221 P2 C231 103.8(9) . . ? C231 P2 Pt1 108.9(6) . 3_666 ? C131 N1 Cu1 119.9(12) . . ? C131 N1 C135 116.5(16) . . ? C135 N1 Cu1 123.1(12) . . ? C231 N2 Cu1 121.1(11) . . ? C235 N2 Cu1 122.1(12) . . ? C235 N2 C231 116.9(15) . . ? C4 N3 C3 126(3) . . ? C4 N3 C15 109(2) . . ? C15 N3 C3 126(3) . . ? C19 N4 C18 125.9(15) . . ? C30 N4 C18 125.3(17) . . ? C30 N4 C19 108.5(15) . . ? Cu2 C1 Pt1 91.9(9) . . ? C2 C1 Pt1 170(2) . . ? C2 C1 Cu2 79.5(16) . . ? C1 C2 Cu2 66.5(15) . . ? C1 C2 C3 165(2) . . ? C3 C2 Cu2 127.9(16) . . ? N3 C3 C2 115.3(18) . . ? N3 C3 H3A 108.4 . . ? N3 C3 H3B 108.4 . . ? C2 C3 H3A 108.4 . . ? C2 C3 H3B 108.4 . . ? H3A C3 H3B 107.5 . . ? N3 C4 C5 131(2) . . ? N3 C4 C9 111(3) . . ? C9 C4 C5 118(3) . . ? C4 C5 H5 120.3 . . ? C6 C5 C4 119(2) . . ? C6 C5 H5 120.3 . . ? C5 C6 H6 119.1 . . ? C7 C6 C5 122(3) . . ? C7 C6 H6 119.1 . . ? C6 C7 H7 119.0 . . ? C6 C7 C8 122(3) . . ? C8 C7 H7 119.0 . . ? C7 C8 H8 120.8 . . ? C7 C8 C9 118(2) . . ? C9 C8 H8 120.8 . . ? C4 C9 C8 120(3) . . ? C4 C9 C10 106(3) . . ? C10 C9 C8 134(2) . . ? C11 C10 C9 135(3) . . ? C11 C10 C15 121(3) . . ? C15 C10 C9 104(3) . . ? C10 C11 H11 120.3 . . ? C12 C11 C10 119(3) . . ? C12 C11 H11 120.3 . . ? C11 C12 H12 120.7 . . ? C11 C12 C13 119(3) . . ? C13 C12 H12 120.7 . . ? C12 C13 H13 118.9 . . ? C14 C13 C12 122(3) . . ? C14 C13 H13 118.9 . . ? C13 C14 H14 120.2 . . ? C15 C14 C13 120(3) . . ? C15 C14 H14 120.2 . . ? N3 C15 C10 111(3) . . ? N3 C15 C14 130(3) . . ? C14 C15 C10 119(3) . . ? Cu2 C16 Pt1 100.8(7) . 3_666 ? C17 C16 Pt1 173.3(16) . 3_666 ? C17 C16 Cu2 77.1(12) . . ? C16 C17 Cu2 68.5(11) . . ? C16 C17 C18 149.9(18) . . ? C18 C17 Cu2 140.1(12) . . ? N4 C18 C17 116.2(14) . . ? N4 C18 H18A 108.2 . . ? N4 C18 H18B 108.2 . . ? C17 C18 H18A 108.2 . . ? C17 C18 H18B 108.2 . . ? H18A C18 H18B 107.4 . . ? N4 C19 C20 130.8(17) . . ? N4 C19 C24 111.0(18) . . ? C20 C19 C24 118.2(19) . . ? C19 C20 H20 119.6 . . ? C21 C20 C19 120.8(18) . . ? C21 C20 H20 119.6 . . ? C20 C21 H21 121.4 . . ? C22 C21 C20 117(2) . . ? C22 C21 H21 121.4 . . ? C21 C22 H22 118.0 . . ? C23 C22 C21 124(2) . . ? C23 C22 H22 118.0 . . ? C22 C23 H23 120.7 . . ? C22 C23 C24 119(2) . . ? C24 C23 H23 120.7 . . ? C19 C24 C25 105.1(17) . . ? C23 C24 C19 121(2) . . ? C23 C24 C25 133.5(19) . . ? C26 C25 C24 135.6(18) . . ? C26 C25 C30 120.3(19) . . ? C30 C25 C24 104.1(16) . . ? C25 C26 H26 120.4 . . ? C27 C26 C25 119.3(18) . . ? C27 C26 H26 120.4 . . ? C26 C27 H27 119.3 . . ? C28 C27 C26 121.4(19) . . ? C28 C27 H27 119.3 . . ? C27 C28 H28 118.9 . . ? C27 C28 C29 122(2) . . ? C29 C28 H28 118.9 . . ? C28 C29 H29 120.9 . . ? C28 C29 C30 118.3(19) . . ? C30 C29 H29 120.9 . . ? N4 C30 C25 111.3(18) . . ? N4 C30 C29 130.1(17) . . ? C25 C30 C29 118.5(17) . . ? C112 C111 P1 120.4(15) . . ? C112 C111 C116 115.3(18) . . ? C116 C111 P1 124.1(14) . . ? C111 C112 H112 118.9 . . ? C113 C112 C111 122(2) . . ? C113 C112 H112 118.9 . . ? C112 C113 H113 119.3 . . ? C112 C113 C114 121(2) . . ? C114 C113 H113 119.3 . . ? C113 C114 H114 120.7 . . ? C113 C114 C115 119(2) . . ? C115 C114 H114 120.7 . . ? C114 C115 H115 119.7 . . ? C116 C115 C114 121(2) . . ? C116 C115 H115 119.7 . . ? C111 C116 H116 119.0 . . ? C115 C116 C111 121.9(18) . . ? C115 C116 H116 119.0 . . ? C122 C121 P1 121.3(19) . . ? C126 C121 P1 119.9(16) . . ? C126 C121 C122 119(2) . . ? C121 C122 H122 118.9 . . ? C121 C122 C123 122(2) . . ? C123 C122 H122 118.9 . . ? C122 C123 H123 120.3 . . ? C124 C123 C122 119(2) . . ? C124 C123 H123 120.3 . . ? C123 C124 H124 120.8 . . ? C123 C124 C125 118(2) . . ? C125 C124 H124 120.8 . . ? C124 C125 H125 119.2 . . ? C124 C125 C126 122(2) . . ? C126 C125 H125 119.2 . . ? C121 C126 C125 120(2) . . ? C121 C126 H126 120.1 . . ? C125 C126 H126 120.1 . . ? N1 C131 P1 112.6(14) . . ? N1 C131 C132 122.6(18) . . ? C132 C131 P1 124.8(15) . . ? C131 C132 H132 120.5 . . ? C133 C132 C131 119.0(19) . . ? C133 C132 H132 120.5 . . ? C132 C133 H133 119.9 . . ? C134 C133 C132 120.2(19) . . ? C134 C133 H133 119.9 . . ? C133 C134 H134 120.5 . . ? C133 C134 C135 119.0(18) . . ? C135 C134 H134 120.5 . . ? N1 C135 H135 118.7 . . ? C134 C135 N1 122.6(18) . . ? C134 C135 H135 118.7 . . ? C212 C211 P2 121.6(14) . . ? C212 C211 C216 116.1(18) . . ? C216 C211 P2 122.1(15) . . ? C211 C212 H212 119.3 . . ? C213 C212 C211 121.4(19) . . ? C213 C212 H212 119.3 . . ? C212 C213 H213 118.8 . . ? C212 C213 C214 122(2) . . ? C214 C213 H213 118.8 . . ? C213 C214 H214 121.2 . . ? C213 C214 C215 117.6(19) . . ? C215 C214 H214 121.2 . . ? C214 C215 H215 119.1 . . ? C216 C215 C214 121.9(19) . . ? C216 C215 H215 119.1 . . ? C211 C216 H216 119.7 . . ? C215 C216 C211 120.6(19) . . ? C215 C216 H216 119.7 . . ? C222 C221 P2 124.9(15) . . ? C222 C221 C226 119.0(17) . . ? C226 C221 P2 116.1(14) . . ? C221 C222 H222 119.9 . . ? C221 C222 C223 120(2) . . ? C223 C222 H222 119.9 . . ? C222 C223 H223 119.2 . . ? C222 C223 C224 122(2) . . ? C224 C223 H223 119.2 . . ? C223 C224 H224 120.6 . . ? C225 C224 C223 118.7(19) . . ? C225 C224 H224 120.6 . . ? C224 C225 H225 119.1 . . ? C224 C225 C226 122(2) . . ? C226 C225 H225 119.1 . . ? C221 C226 H226 120.7 . . ? C225 C226 C221 119(2) . . ? C225 C226 H226 120.7 . . ? N2 C231 P2 114.3(12) . . ? N2 C231 C232 122.8(17) . . ? C232 C231 P2 122.9(15) . . ? C231 C232 H232 119.8 . . ? C231 C232 C233 120.4(18) . . ? C233 C232 H232 119.8 . . ? C232 C233 H233 121.4 . . ? C234 C233 C232 117.2(18) . . ? C234 C233 H233 121.4 . . ? C233 C234 H234 120.3 . . ? C233 C234 C235 119.3(18) . . ? C235 C234 H234 120.3 . . ? N2 C235 C234 123.3(17) . . ? N2 C235 H235 118.3 . . ? C234 C235 H235 118.3 . . ? Cl1S C1S Cl2S 108(3) . . ? Cl1S C1S H1SA 110.2 . . ? Cl1S C1S H1SB 110.2 . . ? Cl2S C1S H1SA 110.2 . . ? Cl2S C1S H1SB 110.2 . . ? H1SA C1S H1SB 108.5 . . ? Cl3S C2S H2SA 108.3 . . ? Cl3S C2S H2SB 108.3 . . ? Cl4S C2S Cl3S 116(3) . . ? Cl4S C2S H2SA 108.3 . . ? Cl4S C2S H2SB 108.3 . . ? H2SA C2S H2SB 107.4 . . ? F1 P3 F5 78.0(11) . . ? F2 P3 F1 171.7(15) . . ? F2 P3 F3 93.2(11) . . ? F2 P3 F4 89.2(11) . . ? F2 P3 F5 94.0(14) . . ? F2 P3 F6 97.5(16) . . ? F3 P3 F1 84.4(9) . . ? F3 P3 F5 88.6(13) . . ? F4 P3 F1 91.8(9) . . ? F4 P3 F3 169.3(14) . . ? F4 P3 F5 80.8(10) . . ? F6 P3 F1 90.6(12) . . ? F6 P3 F3 93.6(15) . . ? F6 P3 F4 96.5(14) . . ? F6 P3 F5 168.2(13) . . ? 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 Cu1 2.695(2) 3_666 ? Pt1 Cu1 2.698(2) . ? Pt1 Cu2 3.081(2) 3_666 ? Pt1 Cu2 2.897(2) . ? Pt1 P1 2.338(4) . ? Pt1 P2 2.324(4) 3_666 ? Pt1 C1 2.02(2) . ? Pt1 C16 2.010(16) 3_666 ? Cu1 Pt1 2.695(2) 3_666 ? Cu1 Cu2 2.669(3) . ? Cu1 Cu2 2.719(3) 3_666 ? Cu1 N1 2.076(16) . ? Cu1 N2 2.053(15) . ? Cu2 Pt1 3.081(2) 3_666 ? Cu2 Cu1 2.719(3) 3_666 ? Cu2 C1 2.01(2) . ? Cu2 C2 2.15(2) . ? Cu2 C16 1.988(17) . ? Cu2 C17 2.082(16) . ? P1 C111 1.79(2) . ? P1 C121 1.81(2) . ? P1 C131 1.842(19) . ? P2 Pt1 2.324(4) 3_666 ? P2 C211 1.80(2) . ? P2 C221 1.817(17) . ? P2 C231 1.838(18) . ? N1 C131 1.35(2) . ? N1 C135 1.38(2) . ? N2 C231 1.35(2) . ? N2 C235 1.34(2) . ? N3 C3 1.46(3) . ? N3 C4 1.33(4) . ? N3 C15 1.34(4) . ? N4 C18 1.45(2) . ? N4 C19 1.34(3) . ? N4 C30 1.33(2) . ? C1 C2 1.23(3) . ? C2 C3 1.46(3) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.46(4) . ? C4 C9 1.40(3) . ? C5 H5 0.9300 . ? C5 C6 1.37(4) . ? C6 H6 0.9300 . ? C6 C7 1.37(3) . ? C7 H7 0.9300 . ? C7 C8 1.37(4) . ? C8 H8 0.9300 . ? C8 C9 1.45(4) . ? C9 C10 1.45(4) . ? C10 C11 1.39(4) . ? C10 C15 1.41(4) . ? C11 H11 0.9300 . ? C11 C12 1.35(4) . ? C12 H12 0.9300 . ? C12 C13 1.41(3) . ? C13 H13 0.9300 . ? C13 C14 1.37(4) . ? C14 H14 0.9300 . ? C14 C15 1.35(4) . ? C16 Pt1 2.010(16) 3_666 ? C16 C17 1.21(2) . ? C17 C18 1.51(2) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.41(3) . ? C19 C24 1.42(3) . ? C20 H20 0.9300 . ? C20 C21 1.40(3) . ? C21 H21 0.9300 . ? C21 C22 1.40(3) . ? C22 H22 0.9300 . ? C22 C23 1.35(3) . ? C23 H23 0.9300 . ? C23 C24 1.38(3) . ? C24 C25 1.45(3) . ? C25 C26 1.39(3) . ? C25 C30 1.43(3) . ? C26 H26 0.9300 . ? C26 C27 1.38(3) . ? C27 H27 0.9300 . ? C27 C28 1.36(3) . ? C28 H28 0.9300 . ? C28 C29 1.38(3) . ? C29 H29 0.9300 . ? C29 C30 1.44(3) . ? C111 C112 1.42(3) . ? C111 C116 1.43(3) . ? C112 H112 0.9300 . ? C112 C113 1.35(3) . ? C113 H113 0.9300 . ? C113 C114 1.38(3) . ? C114 H114 0.9300 . ? C114 C115 1.40(3) . ? C115 H115 0.9300 . ? C115 C116 1.35(3) . ? C116 H116 0.9300 . ? C121 C122 1.40(3) . ? C121 C126 1.38(3) . ? C122 H122 0.9300 . ? C122 C123 1.40(3) . ? C123 H123 0.9300 . ? C123 C124 1.40(4) . ? C124 H124 0.9300 . ? C124 C125 1.40(3) . ? C125 H125 0.9300 . ? C125 C126 1.42(3) . ? C126 H126 0.9300 . ? C131 C132 1.38(3) . ? C132 H132 0.9300 . ? C132 C133 1.37(3) . ? C133 H133 0.9300 . ? C133 C134 1.37(3) . ? C134 H134 0.9300 . ? C134 C135 1.37(3) . ? C135 H135 0.9300 . ? C211 C212 1.40(3) . ? C211 C216 1.42(3) . ? C212 H212 0.9300 . ? C212 C213 1.35(3) . ? C213 H213 0.9300 . ? C213 C214 1.37(3) . ? C214 H214 0.9300 . ? C214 C215 1.38(3) . ? C215 H215 0.9300 . ? C215 C216 1.36(3) . ? C216 H216 0.9300 . ? C221 C222 1.36(3) . ? C221 C226 1.42(3) . ? C222 H222 0.9300 . ? C222 C223 1.37(3) . ? C223 H223 0.9300 . ? C223 C224 1.38(4) . ? C224 H224 0.9300 . ? C224 C225 1.34(3) . ? C225 H225 0.9300 . ? C225 C226 1.40(3) . ? C226 H226 0.9300 . ? C231 C232 1.38(3) . ? C232 H232 0.9300 . ? C232 C233 1.39(3) . ? C233 H233 0.9300 . ? C233 C234 1.38(3) . ? C234 H234 0.9300 . ? C234 C235 1.40(3) . ? C235 H235 0.9300 . ? Cl1S C1S 1.73(6) . ? Cl2S C1S 1.77(5) . ? C1S H1SA 0.9700 . ? C1S H1SB 0.9700 . ? Cl3S C2S 1.70(6) . ? Cl4S C2S 1.67(7) . ? C2S H2SA 0.9700 . ? C2S H2SB 0.9700 . ? P3 F1 1.586(16) . ? P3 F2 1.47(2) . ? P3 F3 1.547(18) . ? P3 F4 1.524(14) . ? P3 F5 1.73(2) . ? P3 F6 1.48(2) . ? 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 P1 C111 C112 -84.7(16) . . . . ? Pt1 P1 C111 C116 89.3(17) . . . . ? Pt1 P1 C121 C122 -139.8(16) . . . . ? Pt1 P1 C121 C126 40(2) . . . . ? Pt1 P1 C131 N1 33.2(18) . . . . ? Pt1 P1 C131 C132 -148(2) . . . . ? Pt1 P2 C211 C212 46.5(19) 3_666 . . . ? Pt1 P2 C211 C216 -138.9(16) 3_666 . . . ? Pt1 P2 C221 C222 -126.3(14) 3_666 . . . ? Pt1 P2 C221 C226 54.4(14) 3_666 . . . ? Pt1 P2 C231 N2 36.6(15) 3_666 . . . ? Pt1 P2 C231 C232 -143.8(17) 3_666 . . . ? Pt1 C1 C2 Cu2 -32(17) . . . . ? Pt1 C1 C2 C3 157(11) . . . . ? Cu1 N1 C131 P1 12(2) . . . . ? Cu1 N1 C131 C132 -167.2(19) . . . . ? Cu1 N1 C135 C134 169.4(18) . . . . ? Cu1 N2 C231 P2 3.4(19) . . . . ? Cu1 N2 C231 C232 -176.3(16) . . . . ? Cu1 N2 C235 C234 175.7(19) . . . . ? Cu2 C1 C2 C3 -171(15) . . . . ? Cu2 C2 C3 N3 -178(2) . . . . ? Cu2 C16 C17 C18 165(3) . . . . ? Cu2 C17 C18 N4 -7(3) . . . . ? P1 C111 C112 C113 176.9(18) . . . . ? P1 C111 C116 C115 -176(2) . . . . ? P1 C121 C122 C123 -179.3(18) . . . . ? P1 C121 C126 C125 179.9(16) . . . . ? P1 C131 C132 C133 177.0(19) . . . . ? P2 C211 C212 C213 174.2(19) . . . . ? P2 C211 C216 C215 -175.7(18) . . . . ? P2 C221 C222 C223 -179.0(15) . . . . ? P2 C221 C226 C225 178.7(14) . . . . ? P2 C231 C232 C233 179.4(19) . . . . ? N1 C131 C132 C133 -4(4) . . . . ? N2 C231 C232 C233 -1(3) . . . . ? N3 C4 C5 C6 178(2) . . . . ? N3 C4 C9 C8 -178.6(19) . . . . ? N3 C4 C9 C10 0(2) . . . . ? N4 C19 C20 C21 177.3(19) . . . . ? N4 C19 C24 C23 -177.1(18) . . . . ? N4 C19 C24 C25 0(2) . . . . ? C1 C2 C3 N3 -9(17) . . . . ? C3 N3 C4 C5 0(4) . . . . ? C3 N3 C4 C9 -179.9(19) . . . . ? C3 N3 C15 C10 -179.7(18) . . . . ? C3 N3 C15 C14 -2(4) . . . . ? C4 N3 C3 C2 -95(3) . . . . ? C4 N3 C15 C10 1(2) . . . . ? C4 N3 C15 C14 179(2) . . . . ? C4 C5 C6 C7 1(3) . . . . ? C4 C9 C10 C11 180(2) . . . . ? C4 C9 C10 C15 1(2) . . . . ? C5 C4 C9 C8 1(3) . . . . ? C5 C4 C9 C10 179.5(19) . . . . ? C5 C6 C7 C8 0(3) . . . . ? C6 C7 C8 C9 0(3) . . . . ? C7 C8 C9 C4 0(3) . . . . ? C7 C8 C9 C10 -178(2) . . . . ? C8 C9 C10 C11 -2(4) . . . . ? C8 C9 C10 C15 179(2) . . . . ? C9 C4 C5 C6 -2(3) . . . . ? C9 C10 C11 C12 178(2) . . . . ? C9 C10 C15 N3 -1(2) . . . . ? C9 C10 C15 C14 -179(2) . . . . ? C10 C11 C12 C13 4(3) . . . . ? C11 C10 C15 N3 -179.8(19) . . . . ? C11 C10 C15 C14 2(3) . . . . ? C11 C12 C13 C14 -4(3) . . . . ? C12 C13 C14 C15 2(3) . . . . ? C13 C14 C15 N3 -179(2) . . . . ? C13 C14 C15 C10 -1(3) . . . . ? C15 N3 C3 C2 85(4) . . . . ? C15 N3 C4 C5 -180(2) . . . . ? C15 N3 C4 C9 0(3) . . . . ? C15 C10 C11 C12 -3(3) . . . . ? C16 C17 C18 N4 -164(3) . . . . ? C18 N4 C19 C20 8(3) . . . . ? C18 N4 C19 C24 -174.6(16) . . . . ? C18 N4 C30 C25 175.0(15) . . . . ? C18 N4 C30 C29 -7(3) . . . . ? C19 N4 C18 C17 -95(2) . . . . ? C19 N4 C30 C25 1(2) . . . . ? C19 N4 C30 C29 178.5(18) . . . . ? C19 C20 C21 C22 -1(3) . . . . ? C19 C24 C25 C26 -178(2) . . . . ? C19 C24 C25 C30 0.5(19) . . . . ? C20 C19 C24 C23 1(3) . . . . ? C20 C19 C24 C25 177.3(16) . . . . ? C20 C21 C22 C23 1(4) . . . . ? C21 C22 C23 C24 0(4) . . . . ? C22 C23 C24 C19 -1(3) . . . . ? C22 C23 C24 C25 -176(2) . . . . ? C23 C24 C25 C26 -2(4) . . . . ? C23 C24 C25 C30 177(2) . . . . ? C24 C19 C20 C21 0(3) . . . . ? C24 C25 C26 C27 177(2) . . . . ? C24 C25 C30 N4 -1(2) . . . . ? C24 C25 C30 C29 -178.9(16) . . . . ? C25 C26 C27 C28 1(3) . . . . ? C26 C25 C30 N4 178.4(16) . . . . ? C26 C25 C30 C29 0(3) . . . . ? C26 C27 C28 C29 0(3) . . . . ? C27 C28 C29 C30 -2(3) . . . . ? C28 C29 C30 N4 -176.6(18) . . . . ? C28 C29 C30 C25 1(3) . . . . ? C30 N4 C18 C17 91(2) . . . . ? C30 N4 C19 C20 -177.3(19) . . . . ? C30 N4 C19 C24 0(2) . . . . ? C30 C25 C26 C27 -1(3) . . . . ? C111 P1 C121 C122 95.4(18) . . . . ? C111 P1 C121 C126 -84.6(19) . . . . ? C111 P1 C131 N1 152.8(16) . . . . ? C111 P1 C131 C132 -28(2) . . . . ? C111 C112 C113 C114 -2(4) . . . . ? C112 C111 C116 C115 -1(3) . . . . ? C112 C113 C114 C115 1(4) . . . . ? C113 C114 C115 C116 0(5) . . . . ? C114 C115 C116 C111 1(4) . . . . ? C116 C111 C112 C113 2(3) . . . . ? C121 P1 C111 C112 46.8(18) . . . . ? C121 P1 C111 C116 -139.2(18) . . . . ? C121 P1 C131 N1 -98.9(18) . . . . ? C121 P1 C131 C132 80(2) . . . . ? C121 C122 C123 C124 -1(3) . . . . ? C122 C121 C126 C125 0(3) . . . . ? C122 C123 C124 C125 1(3) . . . . ? C123 C124 C125 C126 0(3) . . . . ? C124 C125 C126 C121 0(3) . . . . ? C126 C121 C122 C123 1(3) . . . . ? C131 P1 C111 C112 156.2(16) . . . . ? C131 P1 C111 C116 -30(2) . . . . ? C131 P1 C121 C122 -15(2) . . . . ? C131 P1 C121 C126 165.2(17) . . . . ? C131 N1 C135 C134 -3(3) . . . . ? C131 C132 C133 C134 1(4) . . . . ? C132 C133 C134 C135 2(4) . . . . ? C133 C134 C135 N1 -1(4) . . . . ? C135 N1 C131 P1 -175.9(16) . . . . ? C135 N1 C131 C132 5(3) . . . . ? C211 P2 C221 C222 102.0(16) . . . . ? C211 P2 C221 C226 -77.3(14) . . . . ? C211 P2 C231 N2 161.0(14) . . . . ? C211 P2 C231 C232 -19(2) . . . . ? C211 C212 C213 C214 0(4) . . . . ? C212 C211 C216 C215 -1(3) . . . . ? C212 C213 C214 C215 2(4) . . . . ? C213 C214 C215 C216 -4(4) . . . . ? C214 C215 C216 C211 3(4) . . . . ? C216 C211 C212 C213 -1(3) . . . . ? C221 P2 C211 C212 180.0(17) . . . . ? C221 P2 C211 C216 -5.5(19) . . . . ? C221 P2 C231 N2 -92.1(15) . . . . ? C221 P2 C231 C232 87.5(19) . . . . ? C221 C222 C223 C224 -1(3) . . . . ? C222 C221 C226 C225 -1(3) . . . . ? C222 C223 C224 C225 2(3) . . . . ? C223 C224 C225 C226 -2(3) . . . . ? C224 C225 C226 C221 2(3) . . . . ? C226 C221 C222 C223 0(3) . . . . ? C231 P2 C211 C212 -72.5(19) . . . . ? C231 P2 C211 C216 102.1(18) . . . . ? C231 P2 C221 C222 -4.5(17) . . . . ? C231 P2 C221 C226 176.2(13) . . . . ? C231 N2 C235 C234 -4(3) . . . . ? C231 C232 C233 C234 -1(4) . . . . ? C232 C233 C234 C235 1(4) . . . . ? C233 C234 C235 N2 2(4) . . . . ? C235 N2 C231 P2 -176.7(15) . . . . ? C235 N2 C231 C232 4(3) . . . . ? 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 0.000 0.500 0.500 167.7 40.4 ? 2 0.500 0.000 0.000 167.7 40.4 ?