# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_PTAZOCN #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C39 H35 N5 Pt, 2(C H Cl3)' _chemical_formula_sum 'C41 H37 Cl6 N5 Pt' _chemical_formula_weight 1007.55 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.8455(3) _cell_length_b 23.7605(6) _cell_length_c 15.3741(4) _cell_angle_alpha 90 _cell_angle_beta 107.0200(10) _cell_angle_gamma 90 _cell_volume 4137.60(18) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9993 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 27.37 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1992 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 3.815 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_absorpt_correction_T_min 0.377 _exptl_absorpt_correction_T_max 0.564 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_detector 'CCD plate' _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_unetI/netI 0.0386 _diffrn_reflns_number 34749 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 9441 _reflns_number_gt 6939 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Bruker APEX2 (Bruker, 2006)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2006)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2006)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material ; WinGX publication routines (Farrugia, 2012), CRYSCAL (T. Roisnel, local program) ; #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+33.3736P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 9441 _refine_ls_number_parameters 466 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.081 _refine_ls_R_factor_gt 0.0564 _refine_ls_wR_factor_ref 0.1679 _refine_ls_wR_factor_gt 0.1492 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.076 _refine_diff_density_min -2.283 _refine_diff_density_rms 0.177 _iucr_refine_instructions_details ; .res file for SHELXL : new.res ................................................................. TITL import in P 21/c CELL 0.71073 11.8455 23.7605 15.3741 90.000 107.020 90.000 ZERR 4.00 0.0003 0.0006 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N PT CL UNIT 164 148 20 4 24 MERG 2 eadp cl11 cl12 Cl13 eadp c101 c201 FMAP 2 PLAN 20 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.081400 33.373596 FVAR 0.19037 mole 1 PT1 4 0.429360 0.126087 0.071243 11.00000 0.01287 0.02842 = 0.04868 -0.00203 0.00457 0.00031 N1 3 0.590551 0.093540 0.113295 11.00000 0.02022 0.02867 = 0.04397 -0.00360 0.00660 0.00036 C2 1 0.686090 0.127528 0.130560 11.00000 0.01641 0.03170 = 0.04183 0.00119 0.00503 -0.00151 C3 1 0.798224 0.104004 0.160105 11.00000 0.01946 0.03839 = 0.05492 0.00313 0.00769 -0.00191 AFIX 43 H3 2 0.866099 0.127461 0.173537 11.00000 -1.20000 AFIX 0 C4 1 0.810764 0.045365 0.170025 11.00000 0.02169 0.05084 = 0.04341 0.01213 0.00542 0.01040 C5 1 0.710999 0.012510 0.150386 11.00000 0.02516 0.03787 = 0.05032 0.00461 0.00816 0.00917 AFIX 43 H5 2 0.718251 -0.027260 0.155458 11.00000 -1.20000 AFIX 0 C6 1 0.598979 0.037102 0.123021 11.00000 0.02342 0.02962 = 0.04830 -0.00049 0.00842 0.00293 C7 1 0.934097 0.019500 0.205649 11.00000 0.02022 0.05479 = 0.08588 0.02770 0.01020 0.01245 C8 1 1.011115 0.037831 0.147874 11.00000 0.02490 0.06610 = 0.09332 0.01872 0.01266 0.01627 AFIX 137 H8A 2 0.976801 0.024408 0.085420 11.00000 -1.50000 H8B 2 1.090402 0.021967 0.172816 11.00000 -1.50000 H8C 2 1.016068 0.079003 0.147933 11.00000 -1.50000 AFIX 0 C9 1 0.988391 0.039304 0.303990 11.00000 0.03544 0.13714 = 0.06767 0.04692 0.00554 0.01669 AFIX 137 H9A 2 1.064177 0.020299 0.330199 11.00000 -1.50000 H9B 2 0.934758 0.030177 0.339884 11.00000 -1.50000 H9C 2 1.000937 0.080090 0.304734 11.00000 -1.50000 AFIX 0 C10 1 0.928756 -0.046020 0.202308 11.00000 0.03493 0.06713 = 0.18659 0.05830 0.02017 0.02135 AFIX 137 H10A 2 0.888347 -0.058309 0.140126 11.00000 -1.50000 H10B 2 0.885431 -0.059675 0.243518 11.00000 -1.50000 H10C 2 1.009130 -0.061281 0.221178 11.00000 -1.50000 AFIX 0 N11 3 0.535985 0.198721 0.086391 11.00000 0.02024 0.03004 = 0.05584 -0.00042 0.00730 0.00298 C12 1 0.499327 0.252252 0.073552 11.00000 0.02593 0.03438 = 0.06816 -0.00100 0.00506 0.00408 AFIX 43 H12 2 0.417040 0.259967 0.054103 11.00000 -1.20000 AFIX 0 C13 1 0.578732 0.296731 0.087991 11.00000 0.03459 0.02840 = 0.06040 -0.00408 0.00560 0.00088 AFIX 43 H13 2 0.550337 0.334274 0.077831 11.00000 -1.20000 AFIX 0 C14 1 0.700217 0.286523 0.117396 11.00000 0.02880 0.03803 = 0.04579 -0.00650 0.00259 -0.00876 C15 1 0.736316 0.231292 0.132160 11.00000 0.01840 0.03634 = 0.04725 -0.00255 0.00128 -0.00322 AFIX 43 H15 2 0.818249 0.222922 0.153334 11.00000 -1.20000 AFIX 0 C16 1 0.655046 0.187844 0.116614 11.00000 0.01612 0.03367 = 0.04686 0.00191 0.00455 -0.00178 C17 1 0.785119 0.336647 0.132596 11.00000 0.04426 0.03711 = 0.05360 -0.00472 0.00828 -0.01575 C18 1 0.765667 0.371606 0.213323 11.00000 0.05026 0.04838 = 0.06396 -0.01173 0.01705 -0.01523 AFIX 137 H18A 2 0.683025 0.383621 0.198066 11.00000 -1.50000 H18B 2 0.817034 0.404791 0.224143 11.00000 -1.50000 H18C 2 0.784763 0.348290 0.268293 11.00000 -1.50000 AFIX 0 C19 1 0.759001 0.372908 0.047105 11.00000 0.06568 0.04819 = 0.06238 -0.00037 0.01438 -0.02236 AFIX 137 H19A 2 0.769171 0.350354 -0.003442 11.00000 -1.50000 H19B 2 0.813472 0.404941 0.058055 11.00000 -1.50000 H19C 2 0.677581 0.386722 0.031786 11.00000 -1.50000 AFIX 0 C20 1 0.914657 0.317489 0.155516 11.00000 0.03090 0.04953 = 0.09322 -0.01086 0.01059 -0.01767 AFIX 137 H20A 2 0.935207 0.295461 0.211872 11.00000 -1.50000 H20B 2 0.966113 0.350563 0.163482 11.00000 -1.50000 H20C 2 0.925124 0.294244 0.105788 11.00000 -1.50000 AFIX 0 C21 1 0.384022 0.045882 0.078482 11.00000 0.02478 0.03355 = 0.04214 -0.00704 0.00997 -0.00128 C22 1 0.482786 0.009760 0.103242 11.00000 0.02773 0.03144 = 0.05011 0.00144 0.01378 0.00094 C23 1 0.471659 -0.047037 0.115460 11.00000 0.03988 0.03250 = 0.05595 -0.00001 0.01763 -0.00032 AFIX 43 H23 2 0.539929 -0.070243 0.132317 11.00000 -1.20000 AFIX 0 C24 1 0.360044 -0.070716 0.103123 11.00000 0.04330 0.03210 = 0.05544 -0.00130 0.01271 -0.00892 AFIX 43 H24 2 0.351574 -0.110082 0.110037 11.00000 -1.20000 AFIX 0 C25 1 0.263257 -0.036340 0.080953 11.00000 0.02924 0.04174 = 0.05665 -0.00338 0.01013 -0.01213 AFIX 43 H25 2 0.187547 -0.052003 0.074879 11.00000 -1.20000 AFIX 0 C26 1 0.273136 0.020598 0.067209 11.00000 0.02260 0.04582 = 0.04777 -0.00276 0.00658 -0.00341 AFIX 43 H26 2 0.203916 0.043147 0.049834 11.00000 -1.20000 AFIX 0 C31 1 0.269113 0.157823 0.027183 11.00000 0.02432 0.03274 = 0.05170 -0.00363 0.01036 -0.00259 C32 1 0.173447 0.178404 0.000689 11.00000 0.02153 0.04237 = 0.05241 0.00063 0.00710 -0.00299 C33 1 0.053648 0.199993 -0.031610 11.00000 0.01329 0.04073 = 0.04227 -0.00354 -0.00066 -0.00001 C34 1 -0.038198 0.170749 -0.011120 11.00000 0.02076 0.03589 = 0.04555 0.00752 0.00261 0.00067 AFIX 43 H34 2 -0.020626 0.137808 0.025381 11.00000 -1.20000 AFIX 0 C35 1 -0.151534 0.188601 -0.042411 11.00000 0.02097 0.03184 = 0.04243 0.00200 0.00355 -0.00586 AFIX 43 H35 2 -0.212168 0.167494 -0.028543 11.00000 -1.20000 AFIX 0 C36 1 -0.180874 0.237448 -0.094666 11.00000 0.01867 0.03869 = 0.04051 -0.00034 0.00253 -0.00029 C37 1 -0.090888 0.267429 -0.113446 11.00000 0.02352 0.04371 = 0.06104 0.01473 0.00818 0.00558 AFIX 43 H37 2 -0.108645 0.301445 -0.147173 11.00000 -1.20000 AFIX 0 C38 1 0.024963 0.248692 -0.083876 11.00000 0.02266 0.04619 = 0.06795 0.01260 0.01271 -0.00164 AFIX 43 H38 2 0.085174 0.269208 -0.099368 11.00000 -1.20000 AFIX 0 N39 3 -0.297817 0.258479 -0.132589 11.00000 0.01999 0.03983 = 0.04625 0.00299 0.00675 0.00378 N40 3 -0.376600 0.226172 -0.120618 11.00000 0.01536 0.04046 = 0.04177 0.00340 -0.00217 0.00338 C41 1 -0.494018 0.247154 -0.158616 11.00000 0.02019 0.04307 = 0.03850 -0.00260 0.00238 0.00192 C42 1 -0.581566 0.213698 -0.142696 11.00000 0.02641 0.03574 = 0.06068 0.00842 0.00106 0.00141 AFIX 43 H42 2 -0.561347 0.179459 -0.109917 11.00000 -1.20000 AFIX 0 C43 1 -0.700042 0.230334 -0.174936 11.00000 0.01731 0.04776 = 0.07101 0.00501 0.00431 -0.00049 AFIX 43 H43 2 -0.760699 0.207828 -0.163888 11.00000 -1.20000 AFIX 0 C44 1 -0.727280 0.280691 -0.223678 11.00000 0.01550 0.04746 = 0.04406 0.00315 0.00212 0.00731 C45 1 -0.637431 0.314650 -0.238455 11.00000 0.02418 0.06216 = 0.05307 0.02494 0.01004 0.01266 AFIX 43 H45 2 -0.656392 0.348970 -0.271187 11.00000 -1.20000 AFIX 0 C46 1 -0.521156 0.297549 -0.204825 11.00000 0.02311 0.05023 = 0.05799 0.01955 0.00798 0.00652 AFIX 43 H46 2 -0.459742 0.320538 -0.213532 11.00000 -1.20000 AFIX 0 C47 1 -0.848665 0.298915 -0.257375 11.00000 0.02045 0.05837 = 0.05191 0.00866 0.00439 0.00449 N48 3 -0.944341 0.313005 -0.282084 11.00000 0.02723 0.07143 = 0.06848 0.01300 0.00541 0.01082 mole 2 C101 1 0.175718 0.365928 0.040137 11.00000 0.18055 0.09273 = 0.09148 0.00060 0.05798 0.00458 AFIX 13 H101 2 0.108803 0.339202 0.015336 11.00000 -1.20000 AFIX 0 CL11 5 0.257059 0.363736 -0.036355 11.00000 0.16481 0.15222 = 0.10924 0.02110 0.06076 0.04488 CL12 5 0.243943 0.342137 0.142229 11.00000 0.16481 0.15222 = 0.10924 0.02110 0.06076 0.04488 CL13 5 0.109234 0.430979 0.042915 11.00000 0.16481 0.15222 = 0.10924 0.02110 0.06076 0.04488 MOLE 3 C201 1 0.469079 0.490258 0.826162 11.00000 0.18055 0.09273 = 0.09148 0.00060 0.05798 0.00458 AFIX 13 H201 2 0.436936 0.496667 0.759148 11.00000 -1.20000 AFIX 0 CL21 5 0.576631 0.438468 0.839596 11.00000 0.20773 0.10471 = 0.11144 0.01592 0.02163 0.04419 CL23 5 0.536954 0.551996 0.870863 11.00000 0.16170 0.11965 = 0.27166 -0.07781 -0.03918 0.01694 CL22 5 0.353850 0.472519 0.861676 11.00000 0.23536 0.21591 = 0.21021 0.05288 0.13127 -0.00253 HKLF 4 REM import in P 21/c REM R1 = 0.0564 for 6939 Fo > 4sig(Fo) and 0.0810 for all 9441 data REM 466 parameters refined using 0 restraints END WGHT 0.0809 32.6650 REM Highest difference peak 4.08, deepest hole -2.28, 1-sigma level 0.18 Q1 1 0.4381 0.1335 0.0192 11.00000 0.05 3.93 Q2 1 0.4487 0.1425 0.1210 11.00000 0.05 1.58 Q3 1 0.5807 0.3810 -0.0676 11.00000 0.05 1.15 Q4 1 0.4287 0.0836 0.0813 11.00000 0.05 1.02 Q5 1 -0.2570 0.1113 0.0345 11.00000 0.05 1.00 Q6 1 0.3139 -0.1277 0.1857 11.00000 0.05 0.93 Q7 1 0.3329 0.3765 0.1597 11.00000 0.05 0.93 Q8 1 0.0713 0.3905 0.0259 11.00000 0.05 0.81 Q9 1 0.7481 0.3732 0.2794 11.00000 0.05 0.80 Q10 1 0.2551 0.3998 0.0724 11.00000 0.05 0.77 Q11 1 0.2744 0.4316 0.0821 11.00000 0.05 0.71 Q12 1 0.6224 0.5189 0.8752 11.00000 0.05 0.63 Q13 1 0.1769 0.4564 0.0394 11.00000 0.05 0.61 Q14 1 0.2363 0.4101 0.1436 11.00000 0.05 0.60 Q15 1 0.6007 0.3638 0.1791 11.00000 0.05 0.59 Q16 1 0.5534 0.4847 0.8804 11.00000 0.05 0.57 Q17 1 0.9447 -0.0077 0.2984 11.00000 0.05 0.54 Q18 1 1.0395 0.0638 0.2144 11.00000 0.05 0.53 Q19 1 0.2288 0.3250 0.1120 11.00000 0.05 0.51 Q20 1 0.4368 0.1840 0.1603 11.00000 0.05 0.50 ; # End of res file #----------------------------------------------------------------------------# #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.42936(2) 0.126087(12) 0.07124(2) 0.03094(11) Uani 1 1 d . . . N1 N 0.5906(5) 0.0935(3) 0.1133(4) 0.0315(13) Uani 1 1 d . . . C2 C 0.6861(6) 0.1275(3) 0.1306(5) 0.0307(15) Uani 1 1 d . . . C3 C 0.7982(7) 0.1040(3) 0.1601(6) 0.0383(18) Uani 1 1 d . . . H3 H 0.8661 0.1275 0.1735 0.046 Uiso 1 1 calc R . . C4 C 0.8108(7) 0.0454(4) 0.1700(6) 0.0395(18) Uani 1 1 d . . . C5 C 0.7110(7) 0.0125(4) 0.1504(6) 0.0384(18) Uani 1 1 d . . . H5 H 0.7183 -0.0273 0.1555 0.046 Uiso 1 1 calc R . . C6 C 0.5990(7) 0.0371(3) 0.1230(6) 0.0342(16) Uani 1 1 d . . . C7 C 0.9341(7) 0.0195(4) 0.2056(8) 0.055(3) Uani 1 1 d . . . C8 C 1.0111(8) 0.0378(5) 0.1479(8) 0.062(3) Uani 1 1 d . . . H8A H 0.9768 0.0244 0.0854 0.094 Uiso 1 1 calc R . . H8B H 1.0904 0.022 0.1728 0.094 Uiso 1 1 calc R . . H8C H 1.0161 0.079 0.1479 0.094 Uiso 1 1 calc R . . C9 C 0.9884(9) 0.0393(6) 0.3040(8) 0.082(4) Uani 1 1 d . . . H9A H 1.0642 0.0203 0.3302 0.123 Uiso 1 1 calc R . . H9B H 0.9348 0.0302 0.3399 0.123 Uiso 1 1 calc R . . H9C H 1.0009 0.0801 0.3047 0.123 Uiso 1 1 calc R . . C10 C 0.9288(10) -0.0460(5) 0.2023(12) 0.099(6) Uani 1 1 d . . . H10A H 0.8883 -0.0583 0.1401 0.148 Uiso 1 1 calc R . . H10B H 0.8854 -0.0597 0.2435 0.148 Uiso 1 1 calc R . . H10C H 1.0091 -0.0613 0.2212 0.148 Uiso 1 1 calc R . . N11 N 0.5360(5) 0.1987(3) 0.0864(5) 0.0362(15) Uani 1 1 d . . . C12 C 0.4993(7) 0.2523(3) 0.0736(7) 0.045(2) Uani 1 1 d . . . H12 H 0.417 0.26 0.0541 0.054 Uiso 1 1 calc R . . C13 C 0.5787(7) 0.2967(3) 0.0880(6) 0.043(2) Uani 1 1 d . . . H13 H 0.5503 0.3343 0.0778 0.051 Uiso 1 1 calc R . . C14 C 0.7002(7) 0.2865(3) 0.1174(6) 0.0393(18) Uani 1 1 d . . . C15 C 0.7363(6) 0.2313(3) 0.1322(6) 0.0358(17) Uani 1 1 d . . . H15 H 0.8182 0.2229 0.1533 0.043 Uiso 1 1 calc R . . C16 C 0.6550(6) 0.1878(3) 0.1166(6) 0.0332(16) Uani 1 1 d . . . C17 C 0.7851(8) 0.3366(4) 0.1326(6) 0.046(2) Uani 1 1 d . . . C18 C 0.7657(9) 0.3716(4) 0.2133(7) 0.054(2) Uani 1 1 d . . . H18A H 0.683 0.3836 0.1981 0.081 Uiso 1 1 calc R . . H18B H 0.817 0.4048 0.2241 0.081 Uiso 1 1 calc R . . H18C H 0.7848 0.3483 0.2683 0.081 Uiso 1 1 calc R . . C19 C 0.7590(11) 0.3729(4) 0.0471(7) 0.060(3) Uani 1 1 d . . . H19A H 0.7692 0.3504 -0.0034 0.09 Uiso 1 1 calc R . . H19B H 0.8135 0.4049 0.0581 0.09 Uiso 1 1 calc R . . H19C H 0.6776 0.3867 0.0318 0.09 Uiso 1 1 calc R . . C20 C 0.9147(8) 0.3175(4) 0.1555(8) 0.059(3) Uani 1 1 d . . . H20A H 0.9352 0.2955 0.2119 0.089 Uiso 1 1 calc R . . H20B H 0.9661 0.3506 0.1635 0.089 Uiso 1 1 calc R . . H20C H 0.9251 0.2942 0.1058 0.089 Uiso 1 1 calc R . . C21 C 0.3840(7) 0.0459(3) 0.0785(5) 0.0335(16) Uani 1 1 d . . . C22 C 0.4828(7) 0.0098(3) 0.1032(6) 0.0359(17) Uani 1 1 d . . . C23 C 0.4717(8) -0.0470(3) 0.1155(6) 0.0420(19) Uani 1 1 d . . . H23 H 0.5399 -0.0702 0.1323 0.05 Uiso 1 1 calc R . . C24 C 0.3600(8) -0.0707(4) 0.1031(6) 0.044(2) Uani 1 1 d . . . H24 H 0.3516 -0.1101 0.11 0.053 Uiso 1 1 calc R . . C25 C 0.2633(7) -0.0363(4) 0.0810(6) 0.0431(19) Uani 1 1 d . . . H25 H 0.1875 -0.052 0.0749 0.052 Uiso 1 1 calc R . . C26 C 0.2731(7) 0.0206(4) 0.0672(6) 0.0395(18) Uani 1 1 d . . . H26 H 0.2039 0.0431 0.0498 0.047 Uiso 1 1 calc R . . C31 C 0.2691(7) 0.1578(3) 0.0272(6) 0.0364(17) Uani 1 1 d . . . C32 C 0.1734(7) 0.1784(4) 0.0007(6) 0.0396(18) Uani 1 1 d . . . C33 C 0.0536(6) 0.2000(3) -0.0316(5) 0.0340(16) Uani 1 1 d . . . C34 C -0.0382(6) 0.1707(3) -0.0111(6) 0.0356(17) Uani 1 1 d . . . H34 H -0.0206 0.1378 0.0254 0.043 Uiso 1 1 calc R . . C35 C -0.1515(6) 0.1886(3) -0.0424(5) 0.0330(16) Uani 1 1 d . . . H35 H -0.2122 0.1675 -0.0285 0.04 Uiso 1 1 calc R . . C36 C -0.1809(6) 0.2374(3) -0.0947(5) 0.0339(16) Uani 1 1 d . . . C37 C -0.0909(7) 0.2674(4) -0.1134(6) 0.044(2) Uani 1 1 d . . . H37 H -0.1086 0.3014 -0.1472 0.052 Uiso 1 1 calc R . . C38 C 0.0250(7) 0.2487(4) -0.0839(7) 0.046(2) Uani 1 1 d . . . H38 H 0.0852 0.2692 -0.0994 0.055 Uiso 1 1 calc R . . N39 N -0.2978(5) 0.2585(3) -0.1326(5) 0.0360(14) Uani 1 1 d . . . N40 N -0.3766(5) 0.2262(3) -0.1206(5) 0.0348(14) Uani 1 1 d . . . C41 C -0.4940(6) 0.2472(3) -0.1586(5) 0.0352(17) Uani 1 1 d . . . C42 C -0.5816(7) 0.2137(4) -0.1427(6) 0.043(2) Uani 1 1 d . . . H42 H -0.5613 0.1795 -0.1099 0.052 Uiso 1 1 calc R . . C43 C -0.7000(7) 0.2303(4) -0.1749(7) 0.047(2) Uani 1 1 d . . . H43 H -0.7607 0.2078 -0.1639 0.057 Uiso 1 1 calc R . . C44 C -0.7273(6) 0.2807(4) -0.2237(6) 0.0371(17) Uani 1 1 d . . . C45 C -0.6374(7) 0.3146(4) -0.2385(6) 0.047(2) Uani 1 1 d . . . H45 H -0.6564 0.349 -0.2712 0.056 Uiso 1 1 calc R . . C46 C -0.5212(7) 0.2975(4) -0.2048(6) 0.045(2) Uani 1 1 d . . . H46 H -0.4597 0.3205 -0.2135 0.054 Uiso 1 1 calc R . . C47 C -0.8487(7) 0.2989(4) -0.2574(6) 0.045(2) Uani 1 1 d . . . N48 N -0.9443(7) 0.3130(4) -0.2821(6) 0.058(2) Uani 1 1 d . . . C101 C 0.176(2) 0.3659(7) 0.0401(12) 0.118(5) Uani 1 1 d . . . H101 H 0.1088 0.3392 0.0153 0.141 Uiso 1 1 calc R . . Cl11 Cl 0.2571(6) 0.3637(2) -0.0364(4) 0.1377(11) Uani 1 1 d . . . Cl12 Cl 0.2439(5) 0.3421(3) 0.1422(4) 0.1377(11) Uani 1 1 d . . . Cl13 Cl 0.1092(5) 0.4310(3) 0.0429(3) 0.1377(11) Uani 1 1 d . . . C201 C 0.4691(19) 0.4903(7) 0.8262(12) 0.118(5) Uani 1 1 d . . . H201 H 0.4369 0.4967 0.7591 0.141 Uiso 1 1 calc R . . Cl21 Cl 0.5766(6) 0.4385(2) 0.8396(4) 0.147(2) Uani 1 1 d . . . Cl23 Cl 0.5370(6) 0.5520(3) 0.8709(6) 0.206(4) Uani 1 1 d . . . Cl22 Cl 0.3539(8) 0.4725(4) 0.8617(6) 0.206(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01287(14) 0.02842(16) 0.04868(19) -0.00203(13) 0.00457(11) 0.00031(10) N1 0.020(3) 0.029(3) 0.044(4) -0.004(3) 0.007(3) 0.000(2) C2 0.016(3) 0.032(4) 0.042(4) 0.001(3) 0.005(3) -0.002(3) C3 0.019(3) 0.038(4) 0.055(5) 0.003(4) 0.008(3) -0.002(3) C4 0.022(4) 0.051(5) 0.043(5) 0.012(4) 0.005(3) 0.010(3) C5 0.025(4) 0.038(4) 0.050(5) 0.005(4) 0.008(3) 0.009(3) C6 0.023(4) 0.030(4) 0.048(5) 0.000(3) 0.008(3) 0.003(3) C7 0.020(4) 0.055(5) 0.086(7) 0.028(5) 0.010(4) 0.012(4) C8 0.025(4) 0.066(6) 0.093(8) 0.019(6) 0.013(5) 0.016(4) C9 0.035(5) 0.137(12) 0.068(7) 0.047(8) 0.006(5) 0.017(6) C10 0.035(6) 0.067(8) 0.187(16) 0.058(9) 0.020(8) 0.021(5) N11 0.020(3) 0.030(3) 0.056(4) 0.000(3) 0.007(3) 0.003(2) C12 0.026(4) 0.034(4) 0.068(6) -0.001(4) 0.005(4) 0.004(3) C13 0.035(4) 0.028(4) 0.060(6) -0.004(4) 0.006(4) 0.001(3) C14 0.029(4) 0.038(4) 0.046(5) -0.006(4) 0.003(3) -0.009(3) C15 0.018(3) 0.036(4) 0.047(5) -0.003(3) 0.001(3) -0.003(3) C16 0.016(3) 0.034(4) 0.047(4) 0.002(3) 0.005(3) -0.002(3) C17 0.044(5) 0.037(4) 0.054(5) -0.005(4) 0.008(4) -0.016(4) C18 0.050(6) 0.048(5) 0.064(6) -0.012(5) 0.017(5) -0.015(4) C19 0.066(7) 0.048(5) 0.062(6) 0.000(5) 0.014(5) -0.022(5) C20 0.031(5) 0.050(5) 0.093(8) -0.011(5) 0.011(5) -0.018(4) C21 0.025(4) 0.034(4) 0.042(4) -0.007(3) 0.010(3) -0.001(3) C22 0.028(4) 0.031(4) 0.050(5) 0.001(3) 0.014(3) 0.001(3) C23 0.040(5) 0.033(4) 0.056(5) 0.000(4) 0.018(4) 0.000(3) C24 0.043(5) 0.032(4) 0.055(5) -0.001(4) 0.013(4) -0.009(4) C25 0.029(4) 0.042(4) 0.057(5) -0.003(4) 0.010(4) -0.012(3) C26 0.023(4) 0.046(5) 0.048(5) -0.003(4) 0.007(3) -0.003(3) C31 0.024(4) 0.033(4) 0.052(5) -0.004(3) 0.010(3) -0.003(3) C32 0.022(4) 0.042(4) 0.052(5) 0.001(4) 0.007(3) -0.003(3) C33 0.013(3) 0.041(4) 0.042(4) -0.004(3) -0.001(3) 0.000(3) C34 0.021(3) 0.036(4) 0.046(4) 0.008(3) 0.003(3) 0.001(3) C35 0.021(3) 0.032(4) 0.042(4) 0.002(3) 0.004(3) -0.006(3) C36 0.019(3) 0.039(4) 0.041(4) 0.000(3) 0.003(3) 0.000(3) C37 0.024(4) 0.044(5) 0.061(5) 0.015(4) 0.008(4) 0.006(3) C38 0.023(4) 0.046(5) 0.068(6) 0.013(4) 0.013(4) -0.002(3) N39 0.020(3) 0.040(4) 0.046(4) 0.003(3) 0.007(3) 0.004(3) N40 0.015(3) 0.040(3) 0.042(4) 0.003(3) -0.002(2) 0.003(2) C41 0.020(3) 0.043(4) 0.038(4) -0.003(3) 0.002(3) 0.002(3) C42 0.026(4) 0.036(4) 0.061(6) 0.008(4) 0.001(4) 0.001(3) C43 0.017(4) 0.048(5) 0.071(6) 0.005(4) 0.004(4) 0.000(3) C44 0.016(3) 0.047(4) 0.044(4) 0.003(4) 0.002(3) 0.007(3) C45 0.024(4) 0.062(6) 0.053(5) 0.025(4) 0.010(4) 0.013(4) C46 0.023(4) 0.050(5) 0.058(5) 0.020(4) 0.008(4) 0.007(3) C47 0.020(4) 0.058(5) 0.052(5) 0.009(4) 0.004(3) 0.004(4) N48 0.027(4) 0.071(6) 0.068(5) 0.013(4) 0.005(4) 0.011(4) C101 0.181(14) 0.093(8) 0.091(8) 0.001(6) 0.058(9) 0.005(8) Cl11 0.165(3) 0.152(3) 0.109(2) 0.0211(18) 0.061(2) 0.045(2) Cl12 0.165(3) 0.152(3) 0.109(2) 0.0211(18) 0.061(2) 0.045(2) Cl13 0.165(3) 0.152(3) 0.109(2) 0.0211(18) 0.061(2) 0.045(2) C201 0.181(14) 0.093(8) 0.091(8) 0.001(6) 0.058(9) 0.005(8) Cl21 0.208(6) 0.105(3) 0.111(4) 0.016(3) 0.022(4) 0.044(4) Cl23 0.162(6) 0.120(4) 0.272(9) -0.078(5) -0.039(6) 0.017(4) Cl22 0.235(9) 0.216(8) 0.210(8) 0.053(6) 0.131(7) -0.003(7) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C31 1.969(8) . ? Pt1 N1 1.985(6) . ? Pt1 C21 1.992(8) . ? Pt1 N11 2.111(6) . ? N1 C6 1.350(9) . ? N1 C2 1.352(9) . ? C2 C3 1.389(10) . ? C2 C16 1.479(10) . ? C3 C4 1.405(12) . ? C3 H3 0.95 . ? C4 C5 1.374(11) . ? C4 C7 1.531(10) . ? C5 C6 1.397(10) . ? C5 H5 0.95 . ? C6 C22 1.471(10) . ? C7 C8 1.512(14) . ? C7 C9 1.534(17) . ? C7 C10 1.558(16) . ? C8 H8A 0.98 . ? C8 H8B 0.98 . ? C8 H8C 0.98 . ? C9 H9A 0.98 . ? C9 H9B 0.98 . ? C9 H9C 0.98 . ? C10 H10A 0.98 . ? C10 H10B 0.98 . ? C10 H10C 0.98 . ? N11 C12 1.340(10) . ? N11 C16 1.374(9) . ? C12 C13 1.389(11) . ? C12 H12 0.95 . ? C13 C14 1.398(11) . ? C13 H13 0.95 . ? C14 C15 1.378(11) . ? C14 C17 1.532(11) . ? C15 C16 1.384(10) . ? C15 H15 0.95 . ? C17 C19 1.526(14) . ? C17 C20 1.539(13) . ? C17 C18 1.566(14) . ? C18 H18A 0.98 . ? C18 H18B 0.98 . ? C18 H18C 0.98 . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? C20 H20A 0.98 . ? C20 H20B 0.98 . ? C20 H20C 0.98 . ? C21 C26 1.408(10) . ? C21 C22 1.411(11) . ? C22 C23 1.374(11) . ? C23 C24 1.398(12) . ? C23 H23 0.95 . ? C24 C25 1.367(12) . ? C24 H24 0.95 . ? C25 C26 1.380(12) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? C31 C32 1.191(11) . ? C32 C33 1.453(10) . ? C33 C38 1.393(12) . ? C33 C34 1.402(11) . ? C34 C35 1.355(10) . ? C34 H34 0.95 . ? C35 C36 1.396(11) . ? C35 H35 0.95 . ? C36 C37 1.381(11) . ? C36 N39 1.427(9) . ? C37 C38 1.387(11) . ? C37 H37 0.95 . ? C38 H38 0.95 . ? N39 N40 1.263(9) . ? N40 C41 1.431(9) . ? C41 C46 1.381(11) . ? C41 C42 1.384(11) . ? C42 C43 1.402(11) . ? C42 H42 0.95 . ? C43 C44 1.398(12) . ? C43 H43 0.95 . ? C44 C45 1.406(12) . ? C44 C47 1.445(10) . ? C45 C46 1.383(11) . ? C45 H45 0.95 . ? C46 H46 0.95 . ? C47 N48 1.135(11) . ? C101 Cl12 1.641(19) . ? C101 Cl11 1.726(19) . ? C101 Cl13 1.741(18) . ? C101 H101 1 . ? C201 Cl22 1.67(2) . ? C201 Cl23 1.717(19) . ? C201 Cl21 1.740(19) . ? C201 H201 1 . ? 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 C31 Pt1 N1 178.9(3) . . ? C31 Pt1 C21 97.9(3) . . ? N1 Pt1 C21 81.9(3) . . ? C31 Pt1 N11 102.1(3) . . ? N1 Pt1 N11 78.2(2) . . ? C21 Pt1 N11 159.8(3) . . ? C6 N1 C2 122.8(6) . . ? C6 N1 Pt1 117.1(5) . . ? C2 N1 Pt1 120.1(5) . . ? N1 C2 C3 119.3(7) . . ? N1 C2 C16 113.1(6) . . ? C3 C2 C16 127.6(7) . . ? C2 C3 C4 119.7(7) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 118.9(7) . . ? C5 C4 C7 121.3(8) . . ? C3 C4 C7 119.8(8) . . ? C4 C5 C6 120.6(7) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? N1 C6 C5 118.8(7) . . ? N1 C6 C22 112.4(6) . . ? C5 C6 C22 128.8(7) . . ? C8 C7 C4 110.5(7) . . ? C8 C7 C9 109.9(9) . . ? C4 C7 C9 108.1(9) . . ? C8 C7 C10 107.1(10) . . ? C4 C7 C10 111.3(8) . . ? C9 C7 C10 109.9(10) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 N11 C16 119.0(7) . . ? C12 N11 Pt1 127.0(5) . . ? C16 N11 Pt1 113.9(5) . . ? N11 C12 C13 121.6(7) . . ? N11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C12 C13 C14 120.3(8) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C15 C14 C13 117.3(7) . . ? C15 C14 C17 123.8(7) . . ? C13 C14 C17 118.8(8) . . ? C14 C15 C16 121.0(7) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? N11 C16 C15 120.8(7) . . ? N11 C16 C2 114.7(6) . . ? C15 C16 C2 124.5(7) . . ? C19 C17 C14 110.4(7) . . ? C19 C17 C20 107.5(9) . . ? C14 C17 C20 111.8(7) . . ? C19 C17 C18 110.1(8) . . ? C14 C17 C18 106.9(7) . . ? C20 C17 C18 110.1(8) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C26 C21 C22 116.3(7) . . ? C26 C21 Pt1 131.2(6) . . ? C22 C21 Pt1 112.4(5) . . ? C23 C22 C21 122.0(7) . . ? C23 C22 C6 121.8(7) . . ? C21 C22 C6 116.0(7) . . ? C22 C23 C24 120.1(8) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C25 C24 C23 119.0(8) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C24 C25 C26 121.4(8) . . ? C24 C25 H25 119.3 . . ? C26 C25 H25 119.3 . . ? C25 C26 C21 121.2(8) . . ? C25 C26 H26 119.4 . . ? C21 C26 H26 119.4 . . ? C32 C31 Pt1 178.3(7) . . ? C31 C32 C33 176.4(9) . . ? C38 C33 C34 117.8(7) . . ? C38 C33 C32 122.6(7) . . ? C34 C33 C32 119.5(7) . . ? C35 C34 C33 121.2(7) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C34 C35 C36 121.2(7) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C37 C36 C35 118.1(7) . . ? C37 C36 N39 116.8(7) . . ? C35 C36 N39 125.1(7) . . ? C36 C37 C38 121.1(8) . . ? C36 C37 H37 119.5 . . ? C38 C37 H37 119.5 . . ? C37 C38 C33 120.4(8) . . ? C37 C38 H38 119.8 . . ? C33 C38 H38 119.8 . . ? N40 N39 C36 113.5(6) . . ? N39 N40 C41 113.6(6) . . ? C46 C41 C42 121.0(7) . . ? C46 C41 N40 124.3(7) . . ? C42 C41 N40 114.6(7) . . ? C41 C42 C43 120.0(8) . . ? C41 C42 H42 120 . . ? C43 C42 H42 120 . . ? C44 C43 C42 118.7(8) . . ? C44 C43 H43 120.6 . . ? C42 C43 H43 120.6 . . ? C43 C44 C45 120.7(7) . . ? C43 C44 C47 119.9(8) . . ? C45 C44 C47 119.4(8) . . ? C46 C45 C44 119.3(8) . . ? C46 C45 H45 120.4 . . ? C44 C45 H45 120.4 . . ? C41 C46 C45 120.2(8) . . ? C41 C46 H46 119.9 . . ? C45 C46 H46 119.9 . . ? N48 C47 C44 178.5(11) . . ? Cl12 C101 Cl11 115.1(13) . . ? Cl12 C101 Cl13 112.5(10) . . ? Cl11 C101 Cl13 113.0(9) . . ? Cl12 C101 H101 105 . . ? Cl11 C101 H101 105 . . ? Cl13 C101 H101 105 . . ? Cl22 C201 Cl23 114.7(11) . . ? Cl22 C201 Cl21 115.1(11) . . ? Cl23 C201 Cl21 108.4(12) . . ? Cl22 C201 H201 105.9 . . ? Cl23 C201 H201 106 . . ? Cl21 C201 H201 106 . . ? 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 C21 Pt1 N1 C6 3.0(6) . . . . ? N11 Pt1 N1 C6 179.9(6) . . . . ? C21 Pt1 N1 C2 -177.2(6) . . . . ? N11 Pt1 N1 C2 -0.4(6) . . . . ? C6 N1 C2 C3 -0.4(12) . . . . ? Pt1 N1 C2 C3 179.9(6) . . . . ? C6 N1 C2 C16 -179.0(7) . . . . ? Pt1 N1 C2 C16 1.2(9) . . . . ? N1 C2 C3 C4 1.1(13) . . . . ? C16 C2 C3 C4 179.6(8) . . . . ? C2 C3 C4 C5 -0.2(13) . . . . ? C2 C3 C4 C7 -177.9(8) . . . . ? C3 C4 C5 C6 -1.4(13) . . . . ? C7 C4 C5 C6 176.2(8) . . . . ? C2 N1 C6 C5 -1.3(12) . . . . ? Pt1 N1 C6 C5 178.5(6) . . . . ? C2 N1 C6 C22 178.0(7) . . . . ? Pt1 N1 C6 C22 -2.3(9) . . . . ? C4 C5 C6 N1 2.2(13) . . . . ? C4 C5 C6 C22 -176.9(8) . . . . ? C5 C4 C7 C8 126.9(10) . . . . ? C3 C4 C7 C8 -55.4(13) . . . . ? C5 C4 C7 C9 -112.8(10) . . . . ? C3 C4 C7 C9 64.8(11) . . . . ? C5 C4 C7 C10 8.0(14) . . . . ? C3 C4 C7 C10 -174.4(10) . . . . ? C31 Pt1 N11 C12 3.5(8) . . . . ? N1 Pt1 N11 C12 -177.6(8) . . . . ? C21 Pt1 N11 C12 -168.6(8) . . . . ? C31 Pt1 N11 C16 -179.6(6) . . . . ? N1 Pt1 N11 C16 -0.7(6) . . . . ? C21 Pt1 N11 C16 8.4(12) . . . . ? C16 N11 C12 C13 1.5(14) . . . . ? Pt1 N11 C12 C13 178.3(7) . . . . ? N11 C12 C13 C14 -0.6(15) . . . . ? C12 C13 C14 C15 -0.8(14) . . . . ? C12 C13 C14 C17 180.0(9) . . . . ? C13 C14 C15 C16 1.2(13) . . . . ? C17 C14 C15 C16 -179.6(8) . . . . ? C12 N11 C16 C15 -1.1(13) . . . . ? Pt1 N11 C16 C15 -178.3(6) . . . . ? C12 N11 C16 C2 178.7(8) . . . . ? Pt1 N11 C16 C2 1.5(9) . . . . ? C14 C15 C16 N11 -0.3(13) . . . . ? C14 C15 C16 C2 179.9(8) . . . . ? N1 C2 C16 N11 -1.8(10) . . . . ? C3 C2 C16 N11 179.7(8) . . . . ? N1 C2 C16 C15 178.0(8) . . . . ? C3 C2 C16 C15 -0.5(14) . . . . ? C15 C14 C17 C19 126.2(10) . . . . ? C13 C14 C17 C19 -54.6(12) . . . . ? C15 C14 C17 C20 6.6(13) . . . . ? C13 C14 C17 C20 -174.3(9) . . . . ? C15 C14 C17 C18 -114.0(10) . . . . ? C13 C14 C17 C18 65.1(11) . . . . ? C31 Pt1 C21 C26 -7.2(8) . . . . ? N1 Pt1 C21 C26 173.8(8) . . . . ? N11 Pt1 C21 C26 164.9(8) . . . . ? C31 Pt1 C21 C22 175.9(6) . . . . ? N1 Pt1 C21 C22 -3.0(6) . . . . ? N11 Pt1 C21 C22 -11.9(13) . . . . ? C26 C21 C22 C23 0.2(12) . . . . ? Pt1 C21 C22 C23 177.5(7) . . . . ? C26 C21 C22 C6 -174.6(7) . . . . ? Pt1 C21 C22 C6 2.7(9) . . . . ? N1 C6 C22 C23 -175.2(8) . . . . ? C5 C6 C22 C23 4.0(14) . . . . ? N1 C6 C22 C21 -0.3(11) . . . . ? C5 C6 C22 C21 178.8(8) . . . . ? C21 C22 C23 C24 0.2(14) . . . . ? C6 C22 C23 C24 174.7(8) . . . . ? C22 C23 C24 C25 -1.5(14) . . . . ? C23 C24 C25 C26 2.5(14) . . . . ? C24 C25 C26 C21 -2.1(14) . . . . ? C22 C21 C26 C25 0.7(12) . . . . ? Pt1 C21 C26 C25 -176.0(7) . . . . ? C38 C33 C34 C35 1.2(13) . . . . ? C32 C33 C34 C35 -177.9(8) . . . . ? C33 C34 C35 C36 -1.4(13) . . . . ? C34 C35 C36 C37 -0.3(12) . . . . ? C34 C35 C36 N39 178.1(8) . . . . ? C35 C36 C37 C38 2.1(14) . . . . ? N39 C36 C37 C38 -176.4(8) . . . . ? C36 C37 C38 C33 -2.3(15) . . . . ? C34 C33 C38 C37 0.6(13) . . . . ? C32 C33 C38 C37 179.7(9) . . . . ? C37 C36 N39 N40 173.2(8) . . . . ? C35 C36 N39 N40 -5.2(12) . . . . ? C36 N39 N40 C41 -180.0(7) . . . . ? N39 N40 C41 C46 0.4(12) . . . . ? N39 N40 C41 C42 -177.2(7) . . . . ? C46 C41 C42 C43 1.1(14) . . . . ? N40 C41 C42 C43 178.7(8) . . . . ? C41 C42 C43 C44 0.6(14) . . . . ? C42 C43 C44 C45 -1.3(14) . . . . ? C42 C43 C44 C47 -179.8(9) . . . . ? C43 C44 C45 C46 0.5(14) . . . . ? C47 C44 C45 C46 178.9(9) . . . . ? C42 C41 C46 C45 -1.9(14) . . . . ? N40 C41 C46 C45 -179.4(8) . . . . ? C44 C45 C46 C41 1.1(15) . . . . ? #----------------------------------------------------------------------------# # END OF CIF FILE FOR PTAZOCN # #----------------------------------------------------------------------------# _database_code_depnum_ccdc_archive 'CCDC 949194'