#------------------------------------------------------------------------------ #$Date: 2020-08-29 04:42:43 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255726 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705304.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_7705304 loop_ _publ_author_name 'Bakhonskyi, Vladyslav' 'Pashenko, Aleksander A.' 'Becker, Jonathan' 'Hausmann, Heike' 'de Groot, Huub J.M.' 'Overkleeft, Herman S.' 'Fokin, Andrey A.' 'Schreiner, Peter Richard' _publ_section_title ; Synthesis and antiproliferative activity of hindered, chiral 1,2-diaminodiamantane platinum(II) complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02391D _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_sum 'C14 H22 Cl2 N2 Pt' _chemical_formula_weight 484.32 _space_group_crystal_system hexagonal _space_group_IT_number 177 _space_group_name_Hall 'P 6 2' _space_group_name_H-M_alt 'P 6 2 2' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-11-21 deposited with the CCDC. 2020-08-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 24.8348(11) _cell_length_b 24.8348(11) _cell_length_c 12.1765(5) _cell_measurement_reflns_used 9150 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.07 _cell_measurement_theta_min 2.84 _cell_volume 6503.9(5) _computing_cell_refinement 'SAINT 8.40A (Bruker-AXS, 2017)' _computing_data_collection 'APEX3 v2019.1-0 (Bruker-AXS, 2017)' _computing_data_reduction 'SAINT 8.40A (Bruker-AXS, 2017)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT-2015 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker PHOTON100' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1440 _diffrn_reflns_av_unetI/netI 0.0213 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 580785 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.874 _diffrn_reflns_theta_min 2.343 _diffrn_source 'I\mS micro-focus sealed tube, multilayer optics' _exptl_absorpt_coefficient_mu 6.710 _exptl_absorpt_correction_T_max 0.0142 _exptl_absorpt_correction_T_min 0.0017 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS 2016/2(Sheldrick, 2016)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.484 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2784 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF, diethyl ether' _exptl_crystal_size_max 0.422 _exptl_crystal_size_mid 0.418 _exptl_crystal_size_min 0.416 _refine_diff_density_max 1.242 _refine_diff_density_min -3.050 _refine_diff_density_rms 0.118 _refine_ls_abs_structure_details ; Flack x determined by classical fit to all intensities. ; _refine_ls_abs_structure_Flack 0.024(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 184 _refine_ls_number_reflns 5199 _refine_ls_number_restraints 125 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0323 _refine_ls_R_factor_gt 0.0271 _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^)+(0.0362P)^2^+5.7170P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0618 _refine_ls_wR_factor_ref 0.0639 _reflns_Friedel_coverage 0.735 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 4643 _reflns_number_total 5199 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02391d2.cif _cod_data_source_block D17078_sq _cod_original_cell_volume 6503.9(6) _cod_database_code 7705304 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.164 _shelx_estimated_absorpt_t_max 0.167 _shelx_res_file ; TITL D17078 in P622 D17078_sq.res created by SHELXL-2018/3 at 11:40:24 on 21-Nov-2019 CELL 0.71073 24.83480 24.83480 12.17650 90.0000 90.0000 120.0000 ZERR 12.00 0.00110 0.00110 0.00050 0.0000 0.0000 0.0000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -X, -Y, Z SYMM Y, -X+Y, Z SYMM X-Y, X, Z SYMM Y, X, -Z SYMM X-Y, -Y, -Z SYMM -X, -X+Y, -Z SYMM -Y, -X, -Z SYMM -X+Y, Y, -Z SYMM X, X-Y, -Z SFAC C H N CL PT UNIT 168 264 24 24 12 LIST 4 TEMP -173 SIZE 0.416 0.418 0.422 OMIT -1 5 0 ! outlier, Fo > Fc OMIT 0 1 4 ! outlier, Fo > Fc OMIT -1 8 0 ! outlier, Fo > Fc ACTA L.S. 10 0 69 BOND $H FMAP 2 PLAN 20 EQIV $1 y, x, -z EQIV $2 -x+1, -y+1, z EQIV $3 y, x, -z+1 HTAB N1 Cl2_$1 HTAB N1 Cl2_$2 HTAB N2 Cl1_$3 HTAB DFIX 0.88 N1 H1A N1 H1B N2 H2A N2 H2B SADI 0.04 H1A H1B H2A H2B SIMU 0.02 ABIN WGHT 0.036200 5.717000 FVAR 0.02483 PT1 5 0.409039 0.412924 0.250099 11.00000 0.02453 0.02713 = 0.01428 0.00036 -0.00096 0.01655 CL1 4 0.350448 0.433448 0.371839 11.00000 0.04235 0.04979 = 0.01630 0.00266 0.00407 0.03485 CL2 4 0.400617 0.472647 0.114094 11.00000 0.03650 0.03071 = 0.01714 0.00263 0.00089 0.02301 N1 3 0.462538 0.391722 0.153591 11.00000 0.02952 0.03056 = 0.01483 0.00485 0.00751 0.01875 H1A 2 0.454819 0.391284 0.081696 11.00000 -1.20000 H1B 2 0.498270 0.427300 0.152105 11.00000 -1.20000 REM Q13 1 0.4495 0.3857 0.0827 11.00000 0.05 0.66 REM Q37 1 0.5003 0.4236 0.1512 11.00000 0.05 0.43 N2 3 0.415461 0.354925 0.358959 11.00000 0.03456 0.03820 = 0.01547 -0.00039 -0.00146 0.02298 H2A 2 0.421728 0.363311 0.428757 11.00000 -1.20000 H2B 2 0.376235 0.324600 0.364480 11.00000 -1.20000 REM Q24 1 0.4356 0.3665 0.4177 11.00000 0.05 0.49 REM Q28 1 0.3823 0.3198 0.3508 11.00000 0.05 0.46 C1 1 0.463953 0.338747 0.322544 11.00000 0.03301 0.02885 = 0.01327 0.00043 -0.00217 0.01967 C2 1 0.459273 0.333403 0.197343 11.00000 0.02998 0.03324 = 0.02035 0.00379 0.00292 0.02195 C3 1 0.512317 0.322535 0.153326 11.00000 0.04225 0.03924 = 0.02533 0.00644 0.01051 0.02978 AFIX 13 H3 2 0.510013 0.319188 0.071424 11.00000 -1.20000 AFIX 0 C4 1 0.502200 0.260966 0.203497 11.00000 0.04928 0.03638 = 0.02768 0.00673 0.01251 0.03308 AFIX 13 H4 2 0.536021 0.253590 0.176625 11.00000 -1.20000 AFIX 0 C5 1 0.507224 0.267716 0.329863 11.00000 0.03448 0.02836 = 0.02926 0.00505 0.00241 0.02107 AFIX 13 H5 2 0.501717 0.228346 0.362616 11.00000 -1.20000 AFIX 0 C6 1 0.454566 0.278114 0.369848 11.00000 0.03111 0.02831 = 0.01703 0.00386 0.00058 0.01616 AFIX 13 H6 2 0.456792 0.281650 0.451730 11.00000 -1.20000 AFIX 0 C7 1 0.527991 0.393016 0.355533 11.00000 0.03269 0.02555 = 0.03679 -0.00233 -0.01325 0.01660 AFIX 23 H7A 2 0.533270 0.432280 0.324815 11.00000 -1.20000 H7AB 2 0.530595 0.396898 0.436536 11.00000 -1.20000 AFIX 0 C8 1 0.579318 0.382498 0.313503 11.00000 0.01657 0.02843 = 0.09133 0.00795 -0.00436 0.01050 AFIX 13 H8 2 0.620863 0.418034 0.334787 11.00000 -1.20000 AFIX 0 C9 1 0.574726 0.374767 0.187154 11.00000 0.04318 0.04892 = 0.05619 0.03179 0.02134 0.03871 AFIX 23 H9A 2 0.581756 0.413899 0.152815 11.00000 -1.20000 H9AB 2 0.607521 0.366382 0.160702 11.00000 -1.20000 AFIX 0 C10 1 0.569652 0.321360 0.364971 11.00000 0.03305 0.03538 = 0.05564 0.00829 -0.00596 0.02202 AFIX 23 H10A 2 0.603279 0.313660 0.340834 11.00000 -1.20000 H10B 2 0.571267 0.324892 0.446035 11.00000 -1.20000 AFIX 0 C11 1 0.396509 0.277286 0.162518 11.00000 0.04729 0.02895 = 0.01894 -0.00206 -0.00651 0.02074 AFIX 23 H11A 2 0.362087 0.283136 0.189005 11.00000 -1.20000 H11B 2 0.394186 0.274524 0.081383 11.00000 -1.20000 AFIX 0 C12 1 0.389410 0.217417 0.209597 11.00000 0.04244 0.02221 = 0.02634 -0.00569 -0.01852 0.00983 AFIX 13 H12 2 0.348310 0.181719 0.186788 11.00000 -1.20000 AFIX 0 C13 1 0.391724 0.222852 0.338302 11.00000 0.03730 0.02833 = 0.02691 0.00436 0.00023 0.01576 AFIX 23 H13A 2 0.357689 0.229249 0.365058 11.00000 -1.20000 H13B 2 0.386729 0.184258 0.371657 11.00000 -1.20000 AFIX 0 C14 1 0.440593 0.206671 0.169325 11.00000 0.07075 0.02960 = 0.02750 -0.00200 -0.00026 0.03206 AFIX 23 H14A 2 0.438715 0.202640 0.088334 11.00000 -1.20000 H14B 2 0.435608 0.167749 0.201144 11.00000 -1.20000 AFIX 0 HKLF 4 REM D17078 in P622 REM wR2 = 0.063899, GooF = S = 1.04651, Restrained GooF = 1.03821 for all data REM R1 = 0.027114 for 4643 Fo > 4sig(Fo) and 0.032342 for all 5199 data REM 184 parameters refined using 125 restraints END WGHT 0.0362 5.7171 REM Instructions for potential hydrogen bonds HTAB N1 Cl2_$1 HTAB N1 Cl2_$2 HTAB N2 Cl1_$3 HTAB C6 Cl1_$3 REM Highest difference peak 1.242, deepest hole -3.050, 1-sigma level 0.118 Q1 1 0.3732 0.3983 0.2431 11.00000 0.05 1.24 Q2 1 0.4201 0.4491 0.2536 11.00000 0.05 1.17 Q3 1 0.4513 0.4351 0.2535 11.00000 0.05 1.05 Q4 1 0.3813 0.3710 0.2531 11.00000 0.05 0.96 Q5 1 0.4093 0.4118 0.1862 11.00000 0.05 0.92 Q6 1 0.4096 0.4106 0.3143 11.00000 0.05 0.86 Q7 1 0.4398 0.4107 0.2903 11.00000 0.05 0.80 Q8 1 0.4401 0.4109 0.2176 11.00000 0.05 0.79 Q9 1 0.3516 0.1759 0.2510 11.00000 0.05 0.79 Q10 1 0.5903 0.3549 0.2517 11.00000 0.05 0.78 Q11 1 0.4073 0.3788 0.2194 11.00000 0.05 0.75 Q12 1 0.6465 0.4114 0.2511 11.00000 0.05 0.72 Q13 1 0.4269 0.3882 0.2667 11.00000 0.05 0.71 Q14 1 0.5950 0.4167 0.2007 11.00000 0.05 0.48 Q15 1 0.4778 0.4084 0.2366 11.00000 0.05 0.41 Q16 1 0.5980 0.4200 0.3020 11.00000 0.05 0.40 Q17 1 0.0000 0.0000 0.3082 10.16667 0.05 0.39 Q18 1 0.3710 0.4491 0.0885 11.00000 0.05 0.38 Q19 1 0.5920 0.4490 0.2512 11.00000 0.05 0.38 Q20 1 0.3942 0.1975 0.2489 11.00000 0.05 0.37 ; _shelx_res_checksum 25698 _shelx_fab_file ; -1 3 0 -108.87 2.50 0 3 0 65.01 2.02 -2 4 0 -74.51 0.43 -1 4 0 56.07 0.71 0 4 0 162.38 -4.26 -2 5 0 -38.11 1.84 -1 5 0 21.88 1.36 0 5 0 -22.55 0.16 -3 6 0 13.45 0.45 -2 6 0 -20.55 2.06 -1 6 0 -73.60 3.67 0 6 0 -59.96 -0.95 -3 7 0 74.23 -1.26 -2 7 0 -25.77 -0.82 -1 7 0 -21.33 -5.28 0 7 0 56.54 -15.71 -4 8 0 68.83 -1.39 -3 8 0 11.49 -1.14 -2 8 0 -20.30 -4.88 -1 8 0 43.74 -13.29 0 8 0 69.78 -15.92 -4 9 0 -18.22 1.56 -3 9 0 -42.74 -0.09 -2 9 0 -17.30 -4.94 -1 9 0 13.40 -4.85 0 9 0 -9.19 0.04 -5 10 0 -15.48 -0.12 -4 10 0 -9.86 1.34 -3 10 0 -2.40 -0.81 -2 10 0 -3.81 -1.34 -1 10 0 -21.61 2.66 0 10 0 -18.19 3.62 -5 11 0 18.02 -0.53 -4 11 0 33.40 -0.45 -3 11 0 22.44 -0.77 -2 11 0 -2.46 0.05 -1 11 0 -0.46 -0.07 0 11 0 18.74 -1.41 -6 12 0 4.08 0.36 -5 12 0 9.82 -0.28 -4 12 0 11.02 1.05 -3 12 0 -4.37 0.59 -2 12 0 1.83 -0.47 -1 12 0 20.69 -0.78 0 12 0 26.82 0.82 -6 13 0 -14.99 -0.01 -5 13 0 -18.63 0.91 -4 13 0 -24.09 1.80 -3 13 0 -13.12 0.49 -2 13 0 10.59 -0.36 -1 13 0 15.10 1.66 0 13 0 5.34 2.43 -7 14 0 6.38 -0.55 -6 14 0 -0.32 -0.48 -5 14 0 -12.51 0.19 -4 14 0 -6.37 0.26 -3 14 0 7.14 -0.50 -2 14 0 14.49 -0.01 -1 14 0 2.74 0.70 0 14 0 -8.71 0.36 -7 15 0 21.27 -0.84 -6 15 0 11.32 -0.83 -5 15 0 3.89 -0.39 -4 15 0 6.41 0.13 -3 15 0 11.80 0.24 -2 15 0 5.57 0.12 -1 15 0 -8.08 -0.38 0 15 0 -10.52 -0.18 -8 16 0 12.53 -0.09 -7 16 0 7.83 -0.93 -6 16 0 3.14 -0.43 -5 16 0 -3.37 0.20 -4 16 0 -2.89 0.80 -3 16 0 -1.16 0.59 -2 16 0 -3.56 0.33 -1 16 0 -8.05 -0.23 0 16 0 -2.37 -0.42 -8 17 0 -2.53 -0.40 -7 17 0 -4.78 -0.61 -6 17 0 -8.60 -0.22 -5 17 0 -11.96 -0.17 -4 17 0 -10.63 0.11 -3 17 0 -8.07 0.48 -2 17 0 -4.94 0.06 -1 17 0 -1.36 -0.86 0 17 0 -1.86 -1.34 -9 18 0 0.57 -0.84 -8 18 0 -0.72 -0.70 -7 18 0 -3.01 0.10 -6 18 0 -0.90 -0.59 -5 18 0 -5.42 -1.01 -4 18 0 -5.81 -0.04 -3 18 0 -0.95 0.46 -2 18 0 2.78 -0.40 -1 18 0 -3.22 -1.05 0 18 0 -9.47 -0.36 -9 19 0 5.37 -0.74 -8 19 0 1.46 -0.04 -7 19 0 4.88 0.59 -6 19 0 8.34 -0.30 -5 19 0 2.42 -0.20 -4 19 0 1.42 0.73 -3 19 0 8.14 0.13 -2 19 0 3.85 -0.28 -1 19 0 -6.68 0.06 0 19 0 -8.61 0.14 -10 20 0 7.08 -0.18 -9 20 0 1.59 -1.51 -8 20 0 1.20 -1.46 -7 20 0 7.19 -0.58 -6 20 0 8.21 0.31 -5 20 0 2.27 0.77 -4 20 0 6.59 0.67 -3 20 0 9.97 0.09 -2 20 0 2.52 0.72 -1 20 0 -2.41 0.43 0 20 0 2.27 -0.71 -10 21 0 0.06 -1.88 -9 21 0 -2.85 -5.48 -8 21 0 -3.04 -4.48 -7 21 0 1.59 -0.99 -6 21 0 0.74 0.27 -5 21 0 1.66 0.22 -4 21 0 6.94 0.25 -3 21 0 5.94 0.78 -2 21 0 3.52 0.97 -1 21 0 3.44 -0.31 0 21 0 1.73 -0.37 -11 22 0 -5.56 -0.42 -10 22 0 -3.96 -3.45 -9 22 0 -4.20 -6.66 -8 22 0 -6.14 -3.18 -7 22 0 -7.25 0.77 -6 22 0 -2.14 0.01 -5 22 0 1.89 -0.75 -4 22 0 2.45 0.41 -3 22 0 -0.28 0.76 -2 22 0 1.47 0.13 -1 22 0 -0.26 -0.33 0 22 0 -7.04 0.06 -11 23 0 -4.40 1.07 -10 23 0 3.81 -1.76 -9 23 0 1.34 -1.66 -8 23 0 -7.06 1.76 -7 23 0 -4.94 2.05 -6 23 0 3.56 0.07 -5 23 0 3.50 0.30 -4 23 0 -2.32 0.87 -3 23 0 0.05 0.28 -2 23 0 1.93 0.48 -1 23 0 -3.97 0.04 0 23 0 -5.42 -0.65 -12 24 0 -1.71 1.29 -11 24 0 5.15 1.40 -10 24 0 13.12 0.98 -9 24 0 1.43 1.46 -8 24 0 -6.65 1.64 -7 24 0 2.29 -0.03 -6 24 0 6.10 0.39 -5 24 0 -0.90 0.79 -4 24 0 -0.94 -0.37 -3 24 0 2.69 0.07 -2 24 0 2.37 1.29 -1 24 0 -1.09 -0.06 0 24 0 1.20 -0.23 -12 25 0 2.35 -0.38 -11 25 0 9.70 0.34 -10 25 0 5.02 0.57 -9 25 0 -5.20 -0.99 -8 25 0 -6.12 -2.70 -7 25 0 0.29 -1.11 -6 25 0 -0.43 0.57 -5 25 0 -1.65 -1.23 -4 25 0 1.30 -2.18 -3 25 0 0.41 0.16 -2 25 0 1.94 0.60 -1 25 0 3.06 -0.39 0 25 0 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1.30 -0.60 -7 21 12 3.22 2.91 -8 21 12 -1.28 3.48 -9 21 12 -5.35 -1.17 -10 21 12 -3.37 -1.65 0 0 13 11.56 -0.04 0 1 13 5.80 -0.11 -1 2 13 -1.83 -0.26 0 2 13 -3.31 -0.30 -1 3 13 -7.99 0.99 0 3 13 -5.64 0.33 -1 4 13 -3.64 0.40 -2 4 13 -6.85 0.11 0 4 13 4.41 0.59 -1 5 13 4.15 -2.96 -2 5 13 -3.05 -1.65 0 5 13 8.62 0.32 -1 6 13 5.41 -4.11 -2 6 13 0.72 -4.50 -3 6 13 -2.65 -0.21 0 6 13 5.56 -0.11 -1 7 13 2.18 -1.70 -2 7 13 1.45 -0.85 -3 7 13 -0.31 0.48 0 7 13 -0.99 -0.11 -1 8 13 -1.72 -0.63 -2 8 13 3.73 2.72 -3 8 13 2.37 4.28 -4 8 13 1.64 -0.40 0 8 13 -8.34 -0.51 -1 9 13 -3.53 0.19 -2 9 13 4.00 2.68 -3 9 13 4.08 4.55 -4 9 13 0.61 1.99 0 9 13 -6.40 -0.15 -1 10 13 -0.82 -1.99 -2 10 13 0.61 2.46 -3 10 13 2.81 2.41 -4 10 13 -1.71 -1.47 -5 10 13 -5.37 0.05 0 10 13 2.17 0.04 -1 11 13 3.25 -4.13 -2 11 13 -0.21 0.60 -3 11 13 -2.75 4.18 -4 11 13 -1.97 -2.01 -5 11 13 -3.92 -2.71 0 11 13 4.12 -0.07 -1 12 13 2.92 -4.76 -2 12 13 0.86 -1.55 -3 12 13 -5.72 3.52 -4 12 13 -4.21 2.38 -5 12 13 0.49 -1.87 -6 12 13 1.92 0.21 0 12 13 -2.08 -0.36 -1 13 13 -0.04 -1.00 -2 13 13 2.64 0.22 -3 13 13 -2.60 2.48 -4 13 13 -5.25 2.51 -5 13 13 0.24 2.92 -6 13 13 5.47 1.37 0 13 13 -2.02 -0.34 -1 14 13 1.79 0.44 -2 14 13 0.93 3.71 -3 14 13 -1.31 2.35 -4 14 13 -3.38 -2.07 -5 14 13 -1.29 -0.03 -6 14 13 2.98 4.32 -7 14 13 5.30 -0.23 0 14 13 4.95 -0.26 -1 15 13 5.29 -1.80 -2 15 13 0.13 2.19 -3 15 13 -7.53 2.26 -4 15 13 -6.41 -4.21 -5 15 13 -1.90 -5.76 -6 15 13 0.96 -0.06 -7 15 13 0.73 2.19 0 15 13 2.77 -0.14 -1 16 13 2.56 -3.83 -2 16 13 4.25 -2.73 -3 16 13 -7.13 -0.45 -4 16 13 -10.81 -2.29 -5 16 13 -2.76 -4.47 -6 16 13 2.72 -2.29 -7 16 13 0.61 0.03 -8 16 13 -0.80 0.06 0 16 13 -4.52 -0.15 -1 17 13 -1.17 -1.34 -2 17 13 6.02 -2.04 -3 17 13 3.64 -1.79 -4 17 13 -5.79 -1.02 -5 17 13 -3.92 3.21 -6 17 13 4.47 4.95 -7 17 13 5.22 1.01 -8 17 13 -0.31 -1.21 -4 18 13 1.59 -1.70 -5 18 13 -2.87 2.96 -6 18 13 0.87 9.30 -7 18 13 4.15 6.01 -8 18 13 1.15 -1.48 -9 18 13 -1.79 -0.15 -8 19 13 0.47 0.27 -9 19 13 -1.05 -1.65 0 0 14 4.50 1.19 0 1 14 5.23 0.14 -1 2 14 2.82 -0.29 0 2 14 1.81 0.37 -1 3 14 0.09 1.77 0 3 14 3.18 1.08 -1 4 14 1.83 4.29 -2 4 14 -3.67 -0.08 0 4 14 6.38 0.82 -1 5 14 4.71 1.57 -2 5 14 -1.25 1.29 0 5 14 6.01 -0.44 -1 6 14 4.18 -1.33 -2 6 14 1.55 -2.99 -3 6 14 -0.14 -0.08 0 6 14 3.19 -0.10 -1 7 14 1.90 -0.08 -2 7 14 1.02 -3.84 -3 7 14 -0.56 -3.13 0 7 14 -0.14 0.11 -1 8 14 -1.35 2.20 -2 8 14 0.78 1.15 -3 8 14 -2.71 -0.79 -4 8 14 -5.15 -0.22 0 8 14 -4.16 -0.28 -1 9 14 -1.79 -0.62 -2 9 14 0.58 1.14 -3 9 14 -0.09 3.71 -4 9 14 -4.00 2.71 0 9 14 -2.90 -0.59 -1 10 14 0.10 -1.46 -2 10 14 0.14 -3.16 -3 10 14 1.61 1.12 -4 10 14 1.63 5.19 -5 10 14 0.56 -0.05 0 10 14 1.65 -0.62 -1 11 14 2.10 -0.15 -2 11 14 0.48 -2.53 -3 11 14 -0.91 -3.95 -4 11 14 1.05 1.19 -5 11 14 4.27 2.29 0 11 14 3.09 -0.67 -1 12 14 3.01 -0.12 -2 12 14 0.54 0.49 -3 12 14 -2.57 -2.37 -4 12 14 -2.05 -3.27 -5 12 14 0.47 -0.43 -6 12 14 2.57 0.04 0 12 14 0.94 -0.70 -1 13 14 0.38 -2.59 -2 13 14 1.13 -0.89 -3 13 14 -2.24 -0.36 -4 13 14 -2.77 -2.96 -5 13 14 -1.31 -3.89 -6 13 14 -1.00 -1.35 0 13 14 -5.28 -0.82 -1 14 14 -2.95 -2.16 -2 14 14 2.04 -2.29 -3 14 14 0.42 -0.19 -4 14 14 -2.00 -0.75 -5 14 14 -0.53 -2.72 -6 14 14 0.24 -2.50 -7 14 14 0.29 -0.14 -3 15 14 0.92 -1.22 -4 15 14 -1.86 -0.07 -5 15 14 -3.11 -0.43 -6 15 14 -0.80 -1.52 -7 15 14 0.78 -1.14 0 0 15 13.11 0.24 0 1 15 11.34 -0.34 -1 2 15 7.85 -0.11 0 2 15 6.05 -0.30 -1 3 15 2.00 1.38 0 3 15 -3.73 0.00 -1 4 15 -1.61 3.02 -2 4 15 4.36 -0.24 0 4 15 -5.94 -0.12 -1 5 15 0.54 3.09 -2 5 15 7.95 1.56 0 5 15 -0.63 -0.06 -1 6 15 3.54 3.94 -2 6 15 8.09 1.43 -3 6 15 11.12 0.01 0 6 15 2.24 -0.14 -1 7 15 -0.14 7.60 -2 7 15 2.90 4.80 -3 7 15 4.56 0.65 0 7 15 -4.24 -0.27 -1 8 15 -5.47 6.37 -2 8 15 -0.58 8.14 -3 8 15 0.35 3.31 -4 8 15 -0.80 -0.03 0 8 15 -6.60 -0.30 -1 9 15 -3.17 1.18 -2 9 15 -1.99 3.51 -3 9 15 1.56 4.20 -4 9 15 -0.25 1.67 0 9 15 1.06 0.05 -1 10 15 0.45 -0.99 -2 10 15 -3.77 -1.22 -3 10 15 -0.78 0.28 -4 10 15 -0.74 1.54 -5 10 15 -3.27 0.02 -3 11 15 -3.69 0.46 -4 11 15 -2.83 0.46 -5 11 15 -4.53 0.34 0 0 16 -4.84 0.30 0 1 16 0.26 0.34 0 1 0 371.40 -1.37 -1 2 0 -18.61 0.43 0 2 0 -59.07 4.02 -6 31 0 4.21 1.00 -10 32 0 6.27 0.95 0 0 1 4.93 -0.18 0 1 1 -0.27 -0.75 -10 32 1 -0.40 -0.63 -4 30 2 -2.75 0.11 -7 31 2 2.10 1.30 -11 32 2 -3.17 0.11 0 28 3 -2.41 -0.14 -5 30 3 -0.12 0.95 -8 31 3 0.82 -1.37 -13 32 3 0.36 -1.97 -12 32 3 -1.55 -1.49 -1 28 4 1.05 -0.32 -6 30 4 2.42 1.04 -10 31 4 -0.41 0.74 0 27 5 -2.47 -0.02 -2 28 5 0.47 3.09 -8 30 5 -1.97 -2.65 -14 31 5 -0.01 5.82 -13 31 5 -0.73 1.84 -12 31 5 -0.39 -0.78 -11 30 6 -2.00 0.59 -10 30 6 0.40 -0.28 -1 26 7 -2.35 1.16 -3 27 7 2.39 -1.14 -6 28 7 -1.86 1.25 -10 29 7 -0.65 2.03 -3 26 8 -2.40 -2.26 -6 27 8 2.45 4.08 -10 28 8 0.40 -0.82 -9 28 8 0.97 -1.06 -1 24 9 -0.46 0.16 -3 25 9 1.07 -0.42 -6 26 9 0.63 2.11 -12 27 9 -0.87 0.31 -11 27 9 -0.32 -0.70 -10 27 9 1.22 -2.31 -4 24 10 1.81 0.85 -8 25 10 0.68 0.88 -7 25 10 0.21 0.61 -3 22 11 -0.43 0.97 -6 23 11 -2.42 -0.84 -12 24 11 2.04 -0.11 -11 24 11 0.73 -0.03 0 19 12 -1.64 -0.05 -5 21 12 0.43 -1.69 -11 22 12 -0.04 0.02 -3 18 13 4.08 -0.52 -7 19 13 0.03 6.27 -6 19 13 -1.22 4.53 0 14 14 -4.79 -0.44 -2 15 14 0.81 -1.33 -8 16 14 1.02 0.12 -7 16 14 -1.43 -0.58 -6 16 14 -4.77 0.21 -5 16 14 -3.52 0.13 0 10 15 3.03 -0.15 -2 11 15 -2.47 0.25 -6 12 15 -2.53 -0.23 -5 12 15 -2.45 -0.62 -1 2 16 4.02 0.03 0 2 16 4.34 0.31 -1 3 16 4.73 0.68 0 3 16 4.10 0.06 -2 4 16 1.39 -0.06 -1 4 16 2.37 1.42 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 260918) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.019 2349 722 ' ' 2 0.333 0.667 0.000 38 1 ' ' 3 0.667 0.333 0.000 38 1 ' ' 4 0.000 0.500 0.500 27 0 ' ' 5 0.500 0.000 0.500 27 0 ' ' 6 0.500 0.500 0.500 27 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 0 0.947 -1 2 0 1.640 0 2 0 1.894 0 0 1 1.672 0 1 1 1.922 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL D17078 P 6 2 2 R = 0.05 CELL 24.8348 24.8348 12.1765 90.00 90.00 120.00 SPGR P622 # Solvent Accessible Volume = 2510 # Electrons Found in S.A.V. = 708 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.920 0.078 0.004 ! 6.20 eA-3 C102 0.244 0.265 0.367 ! 4.68 eA-3 C103 0.747 0.724 0.657 ! 4.26 eA-3 C104 0.279 0.282 0.607 ! 3.83 eA-3 C105 0.256 0.243 0.034 ! 2.90 eA-3 C106 0.249 0.965 0.936 ! 2.89 eA-3 C107 0.136 0.240 0.467 ! 2.62 eA-3 C108 1.000 1.005 0.188 ! 2.49 eA-3 C109 0.226 0.056 0.355 ! 2.36 eA-3 C110 0.712 0.739 0.705 ! 2.04 eA-3 C111 1.000 0.996 0.703 ! 1.82 eA-3 C112 0.088 0.211 0.599 ! 1.69 eA-3 C113 0.070 0.233 0.391 ! 1.65 eA-3 C114 0.197 0.228 0.839 ! 1.61 eA-3 C115 0.827 0.846 0.708 ! 1.60 eA-3 C116 0.006 0.241 0.101 ! 1.59 eA-3 C117 0.918 0.836 0.481 ! 1.57 eA-3 C118 0.117 0.252 0.014 ! 1.57 eA-3 C119 0.875 0.108 0.440 ! 1.55 eA-3 C120 0.810 0.768 0.908 ! 1.55 eA-3 C121 0.239 0.265 0.221 ! 1.48 eA-3 C122 0.221 0.087 0.875 ! 1.44 eA-3 C123 0.853 0.013 0.641 ! 1.44 eA-3 C124 1.000 0.905 0.501 ! 1.43 eA-3 C125 0.249 0.954 0.599 ! 1.41 eA-3 Q126 0.026 0.627 0.235 ! 1.39 eA-3 C127 0.962 0.877 0.050 ! 1.36 eA-3 C128 0.147 0.906 0.083 ! 1.33 eA-3 Q129 0.243 0.266 0.831 ! 1.31 eA-3 C130 0.877 0.960 0.956 ! 1.31 eA-3 C131 0.197 0.118 0.463 ! 1.31 eA-3 C132 0.229 0.068 0.105 ! 1.31 eA-3 C133 0.977 0.116 0.431 ! 1.30 eA-3 C134 0.916 0.947 0.108 ! 1.28 eA-3 Q135 0.585 0.555 0.250 ! 1.27 eA-3 C136 0.983 0.816 0.297 ! 1.27 eA-3 C137 0.812 0.981 0.702 ! 1.26 eA-3 C138 0.106 0.211-0.004 ! 1.22 eA-3 Q139 0.609 0.570 0.236 ! 1.20 eA-3 C140 1.001 0.500 0.501 ! 1.17 eA-3 C141 0.966 0.972 0.263 ! 1.17 eA-3 C142 0.936 0.096 0.407 ! 1.17 eA-3 C143 0.958 0.971 0.063 ! 1.16 eA-3 C144 0.961 0.988 0.856 ! 1.16 eA-3 C145 0.133 0.965 0.659 ! 1.15 eA-3 C146 0.821 0.978 0.783 ! 1.13 eA-3 C147 0.979 0.064 0.058 ! 1.13 eA-3 C148 0.804 0.811 0.701 ! 1.13 eA-3 C149 0.870 0.809 0.484 ! 1.11 eA-3 Q150 1.001 0.418 0.684 ! 1.11 eA-3 C151 0.796 0.898 0.061 ! 1.09 eA-3 C152 1.000 1.003 0.610 ! 1.08 eA-3 C153 0.155 0.232 0.019 ! 1.08 eA-3 C154 0.822 0.875 0.782 ! 1.05 eA-3 Q155 0.411 0.417 0.189 ! 1.05 eA-3 C156 0.927 0.741 0.067 ! 1.05 eA-3 Q157 0.553 0.562 0.251 ! 1.05 eA-3 C158 0.082 0.063 0.019 ! 1.05 eA-3 C159 0.936 0.814 0.864 ! 1.05 eA-3 C160 0.882 0.955 0.095 ! 1.04 eA-3 C161 0.826 0.886 0.247 ! 1.02 eA-3 C162 0.963 0.881 0.510 ! 1.01 eA-3 C163 0.878 0.812 0.078 ! 1.00 eA-3 C164 0.109 0.224 0.655 ! 1.00 eA-3 Q165 0.992 0.376 0.742 ! 0.99 eA-3 Q166 0.008 0.626 0.759 ! 0.99 eA-3 C167 0.719 0.948 0.017 ! 0.99 eA-3 C168 0.939 0.084 0.172 ! 0.98 eA-3 C169 0.975 0.828 0.459 ! 0.96 eA-3 C170 0.158 0.100 0.452 ! 0.96 eA-3 C171 0.964 0.211 0.624 ! 0.95 eA-3 C172 0.973 0.084 0.028 ! 0.95 eA-3 C173 1.000 1.001 0.094 ! 0.95 eA-3 C174 0.951 0.013 0.205 ! 0.93 eA-3 C175 0.146 0.151 0.237 ! 0.92 eA-3 C176 0.209 0.189 0.225 ! 0.92 eA-3 C177 0.933 0.946 0.873 ! 0.92 eA-3 Q178 0.592 0.360 0.247 ! 0.91 eA-3 C179 0.773 0.825 0.484 ! 0.91 eA-3 Q180 0.741 0.699 0.872 ! 0.91 eA-3 C181 0.727 0.752 0.495 ! 0.91 eA-3 C182 0.729 0.025 0.856 ! 0.91 eA-3 C183 0.805 0.708 0.488 ! 0.90 eA-3 C184 0.824 0.748 0.439 ! 0.90 eA-3 C185 0.204 0.172 0.782 ! 0.90 eA-3 C186 0.812 1.004 0.798 ! 0.89 eA-3 C187 0.990 0.898 0.880 ! 0.89 eA-3 C188 0.072 0.191 0.389 ! 0.89 eA-3 C189 0.205 0.203 0.003 ! 0.88 eA-3 C190 0.071 0.110 0.629 ! 0.88 eA-3 C191 0.967 0.944 0.409 ! 0.87 eA-3 Q192 0.650 0.828 0.244 ! 0.87 eA-3 C193 0.969 0.117 0.805 ! 0.86 eA-3 C194 0.993 0.930 0.433 ! 0.86 eA-3 Q195 0.870 0.148 0.573 ! 0.86 eA-3 C196 0.101 0.230 0.722 ! 0.85 eA-3 C197 0.999 0.156 0.003 ! 0.84 eA-3 Q198 0.868 0.711 0.475 ! 0.84 eA-3 C199 0.117 0.103 0.391 ! 0.83 eA-3 ) ; _shelx_fab_checksum 5677 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z' 'y, -x+y, z' 'x-y, x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z' '-x+y, y, -z' 'x, x-y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.40904(2) 0.41292(2) 0.25010(2) 0.02037(7) Uani 1 1 d . . . . . Cl1 Cl 0.35045(7) 0.43345(8) 0.37184(11) 0.0309(3) Uani 1 1 d . . . . . Cl2 Cl 0.40062(7) 0.47265(6) 0.11409(10) 0.0254(3) Uani 1 1 d . . . . . N1 N 0.4625(2) 0.3917(2) 0.1536(4) 0.0233(10) Uani 1 1 d D U . . . H1A H 0.455(3) 0.391(3) 0.082(2) 0.028 Uiso 1 1 d D U . . . H1B H 0.4983(18) 0.4273(18) 0.152(5) 0.028 Uiso 1 1 d D U . . . N2 N 0.4155(2) 0.3549(2) 0.3590(4) 0.0273(11) Uani 1 1 d D U . . . H2A H 0.422(3) 0.363(3) 0.429(2) 0.033 Uiso 1 1 d D U . . . H2B H 0.3762(15) 0.325(2) 0.364(5) 0.033 Uiso 1 1 d D U . . . C1 C 0.4640(3) 0.3387(3) 0.3225(4) 0.0232(13) Uani 1 1 d . U . . . C2 C 0.4593(3) 0.3334(3) 0.1973(5) 0.0251(13) Uani 1 1 d . U . . . C3 C 0.5123(3) 0.3225(3) 0.1533(5) 0.0314(13) Uani 1 1 d . U . . . H3 H 0.510013 0.319188 0.071424 0.038 Uiso 1 1 calc R U . . . C4 C 0.5022(3) 0.2610(3) 0.2035(5) 0.0326(15) Uani 1 1 d . U . . . H4 H 0.536021 0.253590 0.176625 0.039 Uiso 1 1 calc R U . . . C5 C 0.5072(3) 0.2677(3) 0.3299(5) 0.0283(14) Uani 1 1 d . U . . . H5 H 0.501717 0.228346 0.362616 0.034 Uiso 1 1 calc R U . . . C6 C 0.4546(3) 0.2781(3) 0.3698(4) 0.0249(11) Uani 1 1 d . U . . . H6 H 0.456792 0.281650 0.451730 0.030 Uiso 1 1 calc R U . . . C7 C 0.5280(3) 0.3930(3) 0.3555(5) 0.0308(13) Uani 1 1 d . U . . . H7A H 0.533270 0.432280 0.324815 0.037 Uiso 1 1 calc R U . . . H7AB H 0.530595 0.396898 0.436536 0.037 Uiso 1 1 calc R U . . . C8 C 0.5793(3) 0.3825(3) 0.3135(8) 0.046(2) Uani 1 1 d . U . . . H8 H 0.620863 0.418034 0.334787 0.055 Uiso 1 1 calc R U . . . C9 C 0.5747(3) 0.3748(3) 0.1872(6) 0.042(2) Uani 1 1 d . U . . . H9A H 0.581756 0.413899 0.152815 0.051 Uiso 1 1 calc R U . . . H9AB H 0.607521 0.366382 0.160702 0.051 Uiso 1 1 calc R U . . . C10 C 0.5697(3) 0.3214(3) 0.3650(6) 0.0392(15) Uani 1 1 d . U . . . H10A H 0.603279 0.313660 0.340834 0.047 Uiso 1 1 calc R U . . . H10B H 0.571267 0.324892 0.446035 0.047 Uiso 1 1 calc R U . . . C11 C 0.3965(3) 0.2773(3) 0.1625(5) 0.0310(13) Uani 1 1 d . U . . . H11A H 0.362087 0.283136 0.189005 0.037 Uiso 1 1 calc R U . . . H11B H 0.394186 0.274524 0.081383 0.037 Uiso 1 1 calc R U . . . C12 C 0.3894(3) 0.2174(3) 0.2096(5) 0.0331(15) Uani 1 1 d . U . . . H12 H 0.348310 0.181719 0.186788 0.040 Uiso 1 1 calc R U . . . C13 C 0.3917(3) 0.2229(3) 0.3383(5) 0.0311(13) Uani 1 1 d . U . . . H13A H 0.357689 0.229249 0.365058 0.037 Uiso 1 1 calc R U . . . H13B H 0.386729 0.184258 0.371657 0.037 Uiso 1 1 calc R U . . . C14 C 0.4406(3) 0.2067(3) 0.1693(5) 0.0395(16) Uani 1 1 d . U . . . H14A H 0.438715 0.202640 0.088334 0.047 Uiso 1 1 calc R U . . . H14B H 0.435608 0.167749 0.201144 0.047 Uiso 1 1 calc R 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 0.02453(10) 0.02713(10) 0.01428(11) 0.00036(11) -0.00096(11) 0.01655(7) Cl1 0.0423(8) 0.0498(9) 0.0163(6) 0.0027(6) 0.0041(6) 0.0348(7) Cl2 0.0365(8) 0.0307(7) 0.0171(6) 0.0026(5) 0.0009(5) 0.0230(6) N1 0.030(3) 0.031(3) 0.015(2) 0.0049(19) 0.0075(19) 0.019(2) N2 0.035(3) 0.038(3) 0.015(2) 0.000(2) -0.001(2) 0.023(2) C1 0.033(3) 0.029(3) 0.013(2) 0.000(2) -0.002(2) 0.020(3) C2 0.030(3) 0.033(3) 0.020(3) 0.004(2) 0.003(2) 0.022(3) C3 0.042(3) 0.039(3) 0.025(3) 0.006(3) 0.011(3) 0.030(3) C4 0.049(4) 0.036(4) 0.028(3) 0.007(3) 0.013(3) 0.033(3) C5 0.034(3) 0.028(3) 0.029(3) 0.005(3) 0.002(3) 0.021(3) C6 0.031(3) 0.028(3) 0.017(3) 0.004(2) 0.001(2) 0.016(2) C7 0.033(3) 0.026(3) 0.037(3) -0.002(2) -0.013(3) 0.017(3) C8 0.017(3) 0.028(4) 0.091(6) 0.008(4) -0.004(3) 0.011(3) C9 0.043(4) 0.049(4) 0.056(5) 0.032(4) 0.021(3) 0.039(4) C10 0.033(3) 0.035(3) 0.056(4) 0.008(3) -0.006(3) 0.022(3) C11 0.047(4) 0.029(3) 0.019(3) -0.002(2) -0.007(3) 0.021(3) C12 0.042(3) 0.022(3) 0.026(3) -0.006(2) -0.019(3) 0.010(2) C13 0.037(3) 0.028(3) 0.027(3) 0.004(3) 0.000(3) 0.016(3) C14 0.071(5) 0.030(3) 0.028(3) -0.002(3) 0.000(3) 0.032(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Pt1 N1 84.25(19) . . ? N2 Pt1 Cl2 174.86(14) . . ? N1 Pt1 Cl2 91.88(13) . . ? N2 Pt1 Cl1 91.10(14) . . ? N1 Pt1 Cl1 175.20(13) . . ? Cl2 Pt1 Cl1 92.83(5) . . ? C2 N1 Pt1 108.5(3) . . ? C2 N1 H1A 115(4) . . ? Pt1 N1 H1A 114(4) . . ? C2 N1 H1B 121(4) . . ? Pt1 N1 H1B 102(4) . . ? H1A N1 H1B 95(5) . . ? C1 N2 Pt1 110.7(3) . . ? C1 N2 H2A 106(4) . . ? Pt1 N2 H2A 123(4) . . ? C1 N2 H2B 119(4) . . ? Pt1 N2 H2B 102(4) . . ? H2A N2 H2B 97(5) . . ? N2 C1 C6 113.8(5) . . ? N2 C1 C2 106.2(5) . . ? C6 C1 C2 109.0(5) . . ? N2 C1 C7 107.6(5) . . ? C6 C1 C7 110.4(5) . . ? C2 C1 C7 109.7(6) . . ? N1 C2 C1 107.7(5) . . ? N1 C2 C11 108.4(5) . . ? C1 C2 C11 110.5(6) . . ? N1 C2 C3 113.5(5) . . ? C1 C2 C3 108.8(6) . . ? C11 C2 C3 107.9(5) . . ? C9 C3 C4 109.5(5) . . ? C9 C3 C2 110.6(5) . . ? C4 C3 C2 107.5(5) . . ? C9 C3 H3 109.7 . . ? C4 C3 H3 109.7 . . ? C2 C3 H3 109.7 . . ? C14 C4 C3 111.5(6) . . ? C14 C4 C5 111.3(6) . . ? C3 C4 C5 108.8(6) . . ? C14 C4 H4 108.4 . . ? C3 C4 H4 108.4 . . ? C5 C4 H4 108.4 . . ? C10 C5 C6 110.3(5) . . ? C10 C5 C4 111.6(6) . . ? C6 C5 C4 107.7(5) . . ? C10 C5 H5 109.1 . . ? C6 C5 H5 109.1 . . ? C4 C5 H5 109.1 . . ? C1 C6 C13 112.2(5) . . ? C1 C6 C5 109.0(5) . . ? C13 C6 C5 110.1(5) . . ? C1 C6 H6 108.5 . . ? C13 C6 H6 108.5 . . ? C5 C6 H6 108.5 . . ? C8 C7 C1 110.6(5) . . ? C8 C7 H7A 109.5 . . ? C1 C7 H7A 109.5 . . ? C8 C7 H7AB 109.5 . . ? C1 C7 H7AB 109.5 . . ? H7A C7 H7AB 108.1 . . ? C7 C8 C10 107.6(6) . . ? C7 C8 C9 110.0(6) . . ? C10 C8 C9 108.4(7) . . ? C7 C8 H8 110.3 . . ? C10 C8 H8 110.3 . . ? C9 C8 H8 110.3 . . ? C3 C9 C8 111.2(6) . . ? C3 C9 H9A 109.4 . . ? C8 C9 H9A 109.4 . . ? C3 C9 H9AB 109.4 . . ? C8 C9 H9AB 109.4 . . ? H9A C9 H9AB 108.0 . . ? C5 C10 C8 109.7(5) . . ? C5 C10 H10A 109.7 . . ? C8 C10 H10A 109.7 . . ? C5 C10 H10B 109.7 . . ? C8 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C2 110.5(5) . . ? C12 C11 H11A 109.5 . . ? C2 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C2 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? C14 C12 C11 110.8(6) . . ? C14 C12 C13 110.0(5) . . ? C11 C12 C13 108.1(5) . . ? C14 C12 H12 109.3 . . ? C11 C12 H12 109.3 . . ? C13 C12 H12 109.3 . . ? C6 C13 C12 107.8(5) . . ? C6 C13 H13A 110.1 . . ? C12 C13 H13A 110.1 . . ? C6 C13 H13B 110.1 . . ? C12 C13 H13B 110.1 . . ? H13A C13 H13B 108.5 . . ? C12 C14 C4 108.7(5) . . ? C12 C14 H14A 109.9 . . ? C4 C14 H14A 109.9 . . ? C12 C14 H14B 109.9 . . ? C4 C14 H14B 109.9 . . ? H14A C14 H14B 108.3 . . ? 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 N2 2.022(5) . ? Pt1 N1 2.031(4) . ? Pt1 Cl2 2.3014(12) . ? Pt1 Cl1 2.3057(13) . ? N1 C2 1.507(8) . ? N1 H1A 0.90(2) . ? N1 H1B 0.89(3) . ? N2 C1 1.514(8) . ? N2 H2A 0.87(2) . ? N2 H2B 0.89(3) . ? C1 C6 1.517(8) . ? C1 C2 1.530(7) . ? C1 C7 1.537(8) . ? C2 C11 1.543(9) . ? C2 C3 1.566(8) . ? C3 C9 1.498(10) . ? C3 C4 1.546(9) . ? C3 H3 1.0000 . ? C4 C14 1.506(10) . ? C4 C5 1.546(9) . ? C4 H4 1.0000 . ? C5 C10 1.515(9) . ? C5 C6 1.534(8) . ? C5 H5 1.0000 . ? C6 C13 1.525(8) . ? C6 H6 1.0000 . ? C7 C8 1.513(9) . ? C7 H7A 0.9900 . ? C7 H7AB 0.9900 . ? C8 C10 1.546(9) . ? C8 C9 1.548(10) . ? C8 H8 1.0000 . ? C9 H9A 0.9900 . ? C9 H9AB 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.519(8) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C14 1.506(10) . ? C12 C13 1.572(9) . ? C12 H12 1.0000 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1A Cl2 0.90(2) 2.41(3) 3.268(5) 159(5) 7 yes N1 H1B Cl2 0.89(3) 2.54(3) 3.418(5) 171(5) 4_665 yes N2 H2A Cl1 0.87(2) 2.48(3) 3.318(5) 160(6) 7_556 yes