#------------------------------------------------------------------------------ #$Date: 2021-09-04 00:56:51 +0300 (Sat, 04 Sep 2021) $ #$Revision: 268445 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128937.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_7128937 loop_ _publ_author_name 'He, Fengkai' 'Gourlaouen, Christophe' 'Pang, Huan' 'Braunstein, Pierre' _publ_section_title ; Imidazolium salts and [Pt(cod)2]: from NHC hydrido complexes to the unprecedented olefinic tetrahedral cluster [Pt4(µ-H)(cod)4]BF4 ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC03673D _journal_year 2021 _chemical_formula_moiety 'C22 H35 Cl N4 Pt' _chemical_formula_sum 'C22 H35 Cl N4 Pt' _chemical_formula_weight 586.08 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-06-29 deposited with the CCDC. 2021-09-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.646(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6958(8) _cell_length_b 13.8722(7) _cell_length_c 12.7246(6) _cell_measurement_reflns_used 9725 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 31.02 _cell_measurement_theta_min 2.27 _cell_volume 2394.1(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker PHOTON-III CPAD' _diffrn_measurement_method '\f and \w shuterless scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_av_unetI/netI 0.0230 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 77110 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.058 _diffrn_reflns_theta_min 2.100 _diffrn_source 'Mo-ImuS 3.0 microfocus tube' _exptl_absorpt_coefficient_mu 5.987 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.626 _exptl_crystal_description needle _exptl_crystal_F_000 1160 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.598 _refine_diff_density_min -0.894 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 264 _refine_ls_number_reflns 7659 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0204 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0081P)^2^+2.9579P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0386 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6696 _reflns_number_total 7659 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc03673d2.cif _cod_data_source_block dafh200302 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7128937 _shelx_shelxl_version_number 2014/7 _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 0.328 _shelx_estimated_absorpt_t_max 0.715 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL dafh200302_a.res in P2(1)/c CELL 0.71073 14.6958 13.8722 12.7246 90.000 112.646 90.000 ZERR 4.00 0.0008 0.0007 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N CL PT UNIT 88 140 16 4 4 MERG 2 FMAP 2 PLAN 10 SIZE 0.060 0.100 0.240 ACTA BOND $H CONF LIST 4 L.S. 8 TEMP -153.00 WGHT 0.008100 2.957900 FVAR 0.26407 C1 1 0.592037 0.765743 0.731418 11.00000 0.01478 0.01747 = 0.01629 0.00059 0.00620 0.00049 C2 1 0.597164 0.890983 0.616597 11.00000 0.02216 0.01577 = 0.01889 0.00401 0.00652 0.00269 AFIX 43 H2 2 0.617322 0.931582 0.569408 11.00000 -1.20000 AFIX 0 C3 1 0.518641 0.903094 0.644986 11.00000 0.02120 0.01691 = 0.02236 0.00407 0.00666 0.00476 AFIX 43 H3 2 0.472360 0.954405 0.621033 11.00000 -1.20000 AFIX 0 C4 1 0.726884 0.759600 0.671233 11.00000 0.01584 0.01788 = 0.01478 0.00101 0.00580 0.00065 C5 1 0.830169 0.624455 0.728271 11.00000 0.01599 0.01451 = 0.01782 0.00355 0.00999 0.00217 C6 1 0.818651 0.567072 0.632478 11.00000 0.02406 0.01624 = 0.01694 0.00142 0.00928 0.00131 C7 1 0.901346 0.515960 0.635476 11.00000 0.02904 0.02098 = 0.02855 -0.00170 0.01633 0.00461 AFIX 43 H7 2 0.896655 0.476496 0.572580 11.00000 -1.20000 AFIX 0 C8 1 0.990015 0.521589 0.728171 11.00000 0.02432 0.02109 = 0.03617 0.00153 0.01553 0.00761 AFIX 43 H8 2 1.045648 0.487065 0.727592 11.00000 -1.20000 AFIX 0 C9 1 0.998339 0.577060 0.821676 11.00000 0.01660 0.02137 = 0.02553 0.00361 0.00756 0.00057 AFIX 43 H9 2 1.059420 0.579340 0.885296 11.00000 -1.20000 AFIX 0 C10 1 0.918260 0.629713 0.823844 11.00000 0.01788 0.01544 = 0.01980 0.00308 0.00899 -0.00193 C11 1 0.781081 0.805093 0.607071 11.00000 0.02382 0.02242 = 0.02428 0.00803 0.01405 0.00279 AFIX 137 H11A 2 0.843116 0.770525 0.622853 11.00000 -1.50000 H11B 2 0.795234 0.872531 0.630646 11.00000 -1.50000 H11C 2 0.740703 0.802280 0.525320 11.00000 -1.50000 AFIX 0 C12 1 0.720173 0.559540 0.531985 11.00000 0.02888 0.02165 = 0.01741 -0.00252 0.00688 0.00406 AFIX 13 H12 2 0.688334 0.624483 0.521232 11.00000 -1.20000 AFIX 0 C13 1 0.651649 0.488789 0.556966 11.00000 0.02820 0.05036 = 0.03128 -0.00243 0.00648 -0.01031 AFIX 137 H13A 2 0.680972 0.424233 0.568756 11.00000 -1.50000 H13B 2 0.587850 0.487445 0.492468 11.00000 -1.50000 H13C 2 0.642081 0.509215 0.625730 11.00000 -1.50000 AFIX 0 C14 1 0.730469 0.533272 0.420680 11.00000 0.04467 0.05437 = 0.02026 -0.00391 0.01151 0.00111 AFIX 137 H14A 2 0.774780 0.579252 0.405914 11.00000 -1.50000 H14B 2 0.665558 0.535608 0.358078 11.00000 -1.50000 H14C 2 0.757683 0.468081 0.426535 11.00000 -1.50000 AFIX 0 C15 1 0.927437 0.693223 0.924824 11.00000 0.01659 0.02383 = 0.01816 0.00030 0.00772 -0.00035 AFIX 13 H15 2 0.859958 0.700251 0.925545 11.00000 -1.20000 AFIX 0 C16 1 0.993086 0.649381 1.038388 11.00000 0.03566 0.03744 = 0.02164 -0.00021 0.00309 0.00282 AFIX 137 H16A 2 0.968127 0.585399 1.046222 11.00000 -1.50000 H16B 2 0.992867 0.690965 1.100550 11.00000 -1.50000 H16C 2 1.060544 0.643543 1.041533 11.00000 -1.50000 AFIX 0 C17 1 0.963526 0.794170 0.911679 11.00000 0.04830 0.02332 = 0.03812 -0.00696 0.02434 -0.00704 AFIX 137 H17A 2 1.029124 0.789702 0.908927 11.00000 -1.50000 H17B 2 0.967002 0.834126 0.976631 11.00000 -1.50000 H17C 2 0.917577 0.823375 0.841054 11.00000 -1.50000 AFIX 0 C18 1 0.438389 0.811518 0.758225 11.00000 0.01643 0.02626 = 0.02385 0.00199 0.01110 0.00375 AFIX 23 H18A 2 0.411154 0.874597 0.768056 11.00000 -1.20000 H18B 2 0.465628 0.779229 0.833355 11.00000 -1.20000 AFIX 0 C19 1 0.356605 0.749923 0.675109 11.00000 0.02231 0.02968 = 0.02337 0.00428 0.00890 -0.00104 AFIX 23 H19A 2 0.341834 0.772723 0.596516 11.00000 -1.20000 H19B 2 0.379326 0.682250 0.680348 11.00000 -1.20000 AFIX 0 C20 1 0.263172 0.754119 0.699535 11.00000 0.01688 0.03053 = 0.02899 0.00916 0.00591 0.00039 AFIX 23 H20A 2 0.235575 0.820094 0.683437 11.00000 -1.20000 H20B 2 0.213884 0.709452 0.647253 11.00000 -1.20000 AFIX 0 C21 1 0.189098 0.749372 0.836061 11.00000 0.02345 0.03886 = 0.04104 -0.00282 0.01652 -0.00225 AFIX 137 H21A 2 0.134644 0.710880 0.783528 11.00000 -1.50000 H21B 2 0.173079 0.818031 0.822833 11.00000 -1.50000 H21C 2 0.199270 0.732955 0.914703 11.00000 -1.50000 AFIX 0 C22 1 0.305618 0.628137 0.840733 11.00000 0.04142 0.02449 = 0.03099 0.00861 0.01659 0.00391 AFIX 137 H22A 2 0.254440 0.587531 0.786413 11.00000 -1.50000 H22B 2 0.311791 0.612707 0.918346 11.00000 -1.50000 H22C 2 0.368688 0.616173 0.833533 11.00000 -1.50000 AFIX 0 N1 3 0.642716 0.806581 0.670765 11.00000 0.01785 0.01595 = 0.01704 0.00296 0.00693 0.00210 N2 3 0.517353 0.826629 0.716065 11.00000 0.01629 0.01980 = 0.02058 0.00276 0.00805 0.00244 N3 3 0.747167 0.680215 0.727835 11.00000 0.01409 0.01556 = 0.01366 0.00152 0.00687 0.00091 N4 3 0.278850 0.728905 0.816886 11.00000 0.02017 0.02359 = 0.03015 0.00248 0.01231 0.00121 CL1 4 0.723879 0.506038 0.902891 11.00000 0.02266 0.01392 = 0.02022 0.00259 0.00739 -0.00031 PT1 5 0.645760 0.647291 0.809271 11.00000 0.01426 0.01411 = 0.01452 0.00183 0.00657 -0.00014 H1 2 0.561197 0.632233 0.861599 11.00000 0.02496 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM dafh200302_a.res in P2(1)/c REM R1 = 0.0204 for 6696 Fo > 4sig(Fo) and 0.0276 for all 7659 data REM 264 parameters refined using 0 restraints END WGHT 0.0081 2.9577 REM Highest difference peak 0.598, deepest hole -0.894, 1-sigma level 0.113 Q1 1 0.6460 0.4420 0.3130 11.00000 0.05 0.60 Q2 1 0.7774 0.5515 0.5958 11.00000 0.05 0.58 Q3 1 0.7230 0.7052 0.6757 11.00000 0.05 0.57 Q4 1 0.5476 0.6328 0.8973 11.00000 0.05 0.54 Q5 1 0.6187 0.7292 0.7727 11.00000 0.05 0.54 Q6 1 0.9579 0.5995 0.7966 11.00000 0.05 0.50 Q7 1 0.9974 0.8528 1.0249 11.00000 0.05 0.50 Q8 1 0.7849 0.6514 0.7183 11.00000 0.05 0.48 Q9 1 0.5991 0.5938 0.8543 11.00000 0.05 0.47 Q10 1 0.5789 0.4496 0.2740 11.00000 0.05 0.47 ; _shelx_res_checksum 44673 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C1 C 0.59204(15) 0.76574(15) 0.73142(18) 0.0161(4) Uani 1 1 d . . . . . C2 C 0.59716(17) 0.89098(16) 0.61660(18) 0.0194(4) Uani 1 1 d . . . . . H2 H 0.6173 0.9316 0.5694 0.023 Uiso 1 1 calc R U . . . C3 C 0.51864(17) 0.90309(16) 0.64499(19) 0.0207(4) Uani 1 1 d . . . . . H3 H 0.4724 0.9544 0.6210 0.025 Uiso 1 1 calc R U . . . C4 C 0.72688(16) 0.75960(16) 0.67123(17) 0.0162(4) Uani 1 1 d . . . . . C5 C 0.83017(15) 0.62446(15) 0.72827(17) 0.0151(4) Uani 1 1 d . . . . . C6 C 0.81865(17) 0.56707(16) 0.63248(18) 0.0187(4) Uani 1 1 d . . . . . C7 C 0.90135(18) 0.51596(17) 0.6355(2) 0.0246(5) Uani 1 1 d . . . . . H7 H 0.8967 0.4765 0.5726 0.030 Uiso 1 1 calc R U . . . C8 C 0.99001(19) 0.52159(17) 0.7282(2) 0.0260(5) Uani 1 1 d . . . . . H8 H 1.0456 0.4871 0.7276 0.031 Uiso 1 1 calc R U . . . C9 C 0.99834(17) 0.57706(16) 0.8217(2) 0.0213(5) Uani 1 1 d . . . . . H9 H 1.0594 0.5793 0.8853 0.026 Uiso 1 1 calc R U . . . C10 C 0.91826(16) 0.62971(15) 0.82384(18) 0.0172(4) Uani 1 1 d . . . . . C11 C 0.78108(17) 0.80509(17) 0.6071(2) 0.0221(5) Uani 1 1 d . . . . . H11A H 0.8431 0.7705 0.6229 0.033 Uiso 1 1 calc R U . . . H11B H 0.7952 0.8725 0.6306 0.033 Uiso 1 1 calc R U . . . H11C H 0.7407 0.8023 0.5253 0.033 Uiso 1 1 calc R U . . . C12 C 0.72017(18) 0.55954(18) 0.53199(19) 0.0233(5) Uani 1 1 d . . . . . H12 H 0.6883 0.6245 0.5212 0.028 Uiso 1 1 calc R U . . . C13 C 0.6516(2) 0.4888(2) 0.5570(2) 0.0381(7) Uani 1 1 d . . . . . H13A H 0.6810 0.4242 0.5688 0.057 Uiso 1 1 calc R U . . . H13B H 0.5879 0.4874 0.4925 0.057 Uiso 1 1 calc R U . . . H13C H 0.6421 0.5092 0.6257 0.057 Uiso 1 1 calc R U . . . C14 C 0.7305(2) 0.5333(2) 0.4207(2) 0.0401(7) Uani 1 1 d . . . . . H14A H 0.7748 0.5793 0.4059 0.060 Uiso 1 1 calc R U . . . H14B H 0.6656 0.5356 0.3581 0.060 Uiso 1 1 calc R U . . . H14C H 0.7577 0.4681 0.4265 0.060 Uiso 1 1 calc R U . . . C15 C 0.92744(16) 0.69322(16) 0.92482(18) 0.0192(4) Uani 1 1 d . . . . . H15 H 0.8600 0.7003 0.9255 0.023 Uiso 1 1 calc R U . . . C16 C 0.9931(2) 0.6494(2) 1.0384(2) 0.0340(6) Uani 1 1 d . . . . . H16A H 0.9681 0.5854 1.0462 0.051 Uiso 1 1 calc R U . . . H16B H 0.9929 0.6910 1.1006 0.051 Uiso 1 1 calc R U . . . H16C H 1.0605 0.6435 1.0415 0.051 Uiso 1 1 calc R U . . . C17 C 0.9635(2) 0.79417(19) 0.9117(2) 0.0343(6) Uani 1 1 d . . . . . H17A H 1.0291 0.7897 0.9089 0.051 Uiso 1 1 calc R U . . . H17B H 0.9670 0.8341 0.9766 0.051 Uiso 1 1 calc R U . . . H17C H 0.9176 0.8234 0.8411 0.051 Uiso 1 1 calc R U . . . C18 C 0.43839(16) 0.81152(17) 0.7582(2) 0.0212(4) Uani 1 1 d . . . . . H18A H 0.4112 0.8746 0.7681 0.025 Uiso 1 1 calc R U . . . H18B H 0.4656 0.7792 0.8334 0.025 Uiso 1 1 calc R U . . . C19 C 0.35661(18) 0.74992(19) 0.6751(2) 0.0251(5) Uani 1 1 d . . . . . H19A H 0.3418 0.7727 0.5965 0.030 Uiso 1 1 calc R U . . . H19B H 0.3793 0.6823 0.6803 0.030 Uiso 1 1 calc R U . . . C20 C 0.26317(17) 0.75412(19) 0.6995(2) 0.0263(5) Uani 1 1 d . . . . . H20A H 0.2356 0.8201 0.6834 0.032 Uiso 1 1 calc R U . . . H20B H 0.2139 0.7095 0.6473 0.032 Uiso 1 1 calc R U . . . C21 C 0.18910(19) 0.7494(2) 0.8361(2) 0.0332(6) Uani 1 1 d . . . . . H21A H 0.1346 0.7109 0.7835 0.050 Uiso 1 1 calc R U . . . H21B H 0.1731 0.8180 0.8228 0.050 Uiso 1 1 calc R U . . . H21C H 0.1993 0.7330 0.9147 0.050 Uiso 1 1 calc R U . . . C22 C 0.3056(2) 0.62814(18) 0.8407(2) 0.0315(6) Uani 1 1 d . . . . . H22A H 0.2544 0.5875 0.7864 0.047 Uiso 1 1 calc R U . . . H22B H 0.3118 0.6127 0.9183 0.047 Uiso 1 1 calc R U . . . H22C H 0.3687 0.6162 0.8335 0.047 Uiso 1 1 calc R U . . . N1 N 0.64272(14) 0.80658(13) 0.67076(15) 0.0169(4) Uani 1 1 d . . . . . N2 N 0.51735(14) 0.82663(13) 0.71606(16) 0.0186(4) Uani 1 1 d . . . . . N3 N 0.74717(13) 0.68021(13) 0.72783(14) 0.0140(3) Uani 1 1 d . . . . . N4 N 0.27885(15) 0.72890(15) 0.81689(18) 0.0238(4) Uani 1 1 d . . . . . Cl1 Cl 0.72388(4) 0.50604(4) 0.90289(4) 0.01920(10) Uani 1 1 d . . . . . Pt1 Pt 0.64576(2) 0.64729(2) 0.80927(2) 0.01399(2) Uani 1 1 d . . . . . H1 H 0.5612(19) 0.6322(19) 0.862(2) 0.025(7) Uiso 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 C1 0.0148(10) 0.0175(10) 0.0163(9) 0.0006(8) 0.0062(8) 0.0005(8) C2 0.0222(11) 0.0158(10) 0.0189(10) 0.0040(8) 0.0065(9) 0.0027(8) C3 0.0212(11) 0.0169(10) 0.0224(11) 0.0041(8) 0.0067(9) 0.0048(8) C4 0.0158(10) 0.0179(10) 0.0148(9) 0.0010(8) 0.0058(8) 0.0006(8) C5 0.0160(10) 0.0145(10) 0.0178(9) 0.0036(7) 0.0100(8) 0.0022(7) C6 0.0241(11) 0.0162(10) 0.0169(10) 0.0014(8) 0.0093(9) 0.0013(8) C7 0.0290(13) 0.0210(11) 0.0285(12) -0.0017(9) 0.0163(11) 0.0046(10) C8 0.0243(12) 0.0211(11) 0.0362(13) 0.0015(10) 0.0155(11) 0.0076(9) C9 0.0166(11) 0.0214(11) 0.0255(11) 0.0036(9) 0.0076(9) 0.0006(8) C10 0.0179(10) 0.0154(10) 0.0198(10) 0.0031(8) 0.0090(8) -0.0019(8) C11 0.0238(12) 0.0224(11) 0.0243(11) 0.0080(9) 0.0140(10) 0.0028(9) C12 0.0289(12) 0.0217(11) 0.0174(10) -0.0025(9) 0.0069(9) 0.0041(10) C13 0.0282(14) 0.0504(18) 0.0313(14) -0.0024(13) 0.0065(12) -0.0103(13) C14 0.0447(17) 0.0544(19) 0.0203(12) -0.0039(12) 0.0115(12) 0.0011(14) C15 0.0166(10) 0.0238(11) 0.0182(10) 0.0003(9) 0.0077(8) -0.0003(8) C16 0.0357(15) 0.0374(15) 0.0216(12) -0.0002(11) 0.0031(11) 0.0028(12) C17 0.0483(17) 0.0233(13) 0.0381(15) -0.0070(11) 0.0243(13) -0.0070(12) C18 0.0164(10) 0.0263(12) 0.0238(11) 0.0020(9) 0.0111(9) 0.0038(9) C19 0.0223(11) 0.0297(13) 0.0234(12) 0.0043(10) 0.0089(10) -0.0010(10) C20 0.0169(11) 0.0305(13) 0.0290(12) 0.0092(10) 0.0059(10) 0.0004(9) C21 0.0235(13) 0.0389(15) 0.0410(15) -0.0028(12) 0.0165(12) -0.0023(11) C22 0.0414(15) 0.0245(13) 0.0310(13) 0.0086(10) 0.0166(12) 0.0039(11) N1 0.0178(9) 0.0160(9) 0.0170(8) 0.0030(7) 0.0069(7) 0.0021(7) N2 0.0163(9) 0.0198(9) 0.0206(9) 0.0028(7) 0.0080(7) 0.0024(7) N3 0.0141(8) 0.0156(8) 0.0137(8) 0.0015(6) 0.0069(7) 0.0009(6) N4 0.0202(10) 0.0236(10) 0.0301(10) 0.0025(8) 0.0123(8) 0.0012(8) Cl1 0.0227(3) 0.0139(2) 0.0202(2) 0.00259(18) 0.0074(2) -0.00031(19) Pt1 0.01426(4) 0.01411(4) 0.01452(4) 0.00183(3) 0.00657(3) -0.00014(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 C1 N1 104.33(18) . . ? N2 C1 Pt1 139.90(16) . . ? N1 C1 Pt1 115.76(15) . . ? C3 C2 N1 105.70(19) . . ? C3 C2 H2 127.2 . . ? N1 C2 H2 127.2 . . ? C2 C3 N2 107.78(19) . . ? C2 C3 H3 126.1 . . ? N2 C3 H3 126.1 . . ? N3 C4 N1 114.58(18) . . ? N3 C4 C11 127.9(2) . . ? N1 C4 C11 117.50(19) . . ? C10 C5 C6 123.02(19) . . ? C10 C5 N3 118.33(18) . . ? C6 C5 N3 118.65(19) . . ? C7 C6 C5 116.7(2) . . ? C7 C6 C12 121.7(2) . . ? C5 C6 C12 121.6(2) . . ? C8 C7 C6 121.3(2) . . ? C8 C7 H7 119.3 . . ? C6 C7 H7 119.3 . . ? C9 C8 C7 120.5(2) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 120.9(2) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C9 C10 C5 117.5(2) . . ? C9 C10 C15 121.3(2) . . ? C5 C10 C15 121.15(19) . . ? C4 C11 H11A 109.5 . . ? C4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C6 C12 C13 111.1(2) . . ? C6 C12 C14 113.2(2) . . ? C13 C12 C14 110.5(2) . . ? C6 C12 H12 107.3 . . ? C13 C12 H12 107.3 . . ? C14 C12 H12 107.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C15 C16 112.9(2) . . ? C10 C15 C17 111.09(18) . . ? C16 C15 C17 110.5(2) . . ? C10 C15 H15 107.4 . . ? C16 C15 H15 107.4 . . ? C17 C15 H15 107.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C18 C19 110.49(18) . . ? N2 C18 H18A 109.6 . . ? C19 C18 H18A 109.6 . . ? N2 C18 H18B 109.6 . . ? C19 C18 H18B 109.6 . . ? H18A C18 H18B 108.1 . . ? C20 C19 C18 111.7(2) . . ? C20 C19 H19A 109.3 . . ? C18 C19 H19A 109.3 . . ? C20 C19 H19B 109.3 . . ? C18 C19 H19B 109.3 . . ? H19A C19 H19B 107.9 . . ? N4 C20 C19 113.55(19) . . ? N4 C20 H20A 108.9 . . ? C19 C20 H20A 108.9 . . ? N4 C20 H20B 108.9 . . ? C19 C20 H20B 108.9 . . ? H20A C20 H20B 107.7 . . ? N4 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N4 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C1 N1 C2 111.16(18) . . ? C1 N1 C4 118.22(18) . . ? C2 N1 C4 130.61(18) . . ? C1 N2 C3 111.01(18) . . ? C1 N2 C18 125.13(19) . . ? C3 N2 C18 123.61(19) . . ? C4 N3 C5 118.32(17) . . ? C4 N3 Pt1 113.24(14) . . ? C5 N3 Pt1 128.43(13) . . ? C22 N4 C21 110.0(2) . . ? C22 N4 C20 111.5(2) . . ? C21 N4 C20 109.1(2) . . ? C1 Pt1 N3 78.18(8) . . ? C1 Pt1 Cl1 175.18(6) . . ? N3 Pt1 Cl1 97.27(5) . . ? C1 Pt1 H1 95.4(9) . . ? N3 Pt1 H1 173.4(9) . . ? Cl1 Pt1 H1 89.2(9) . . ? 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 C1 N2 1.338(3) . ? C1 N1 1.383(3) . ? C1 Pt1 1.924(2) . ? C2 C3 1.346(3) . ? C2 N1 1.392(3) . ? C2 H2 0.9500 . ? C3 N2 1.399(3) . ? C3 H3 0.9500 . ? C4 N3 1.286(3) . ? C4 N1 1.396(3) . ? C4 C11 1.483(3) . ? C5 C10 1.396(3) . ? C5 C6 1.410(3) . ? C5 N3 1.443(3) . ? C6 C7 1.395(3) . ? C6 C12 1.522(3) . ? C7 C8 1.383(4) . ? C7 H7 0.9500 . ? C8 C9 1.382(3) . ? C8 H8 0.9500 . ? C9 C10 1.394(3) . ? C9 H9 0.9500 . ? C10 C15 1.521(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.525(4) . ? C12 C14 1.525(3) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.522(3) . ? C15 C17 1.529(3) . ? C15 H15 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 N2 1.469(3) . ? C18 C19 1.521(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.521(3) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 N4 1.463(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 N4 1.459(3) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 N4 1.452(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? N3 Pt1 2.1662(16) . ? Cl1 Pt1 2.3502(5) . ? Pt1 H1 1.63(3) . ? 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 N1 C2 C3 N2 0.2(2) . . . . ? C10 C5 C6 C7 -1.5(3) . . . . ? N3 C5 C6 C7 178.68(19) . . . . ? C10 C5 C6 C12 177.2(2) . . . . ? N3 C5 C6 C12 -2.7(3) . . . . ? C5 C6 C7 C8 0.0(3) . . . . ? C12 C6 C7 C8 -178.6(2) . . . . ? C6 C7 C8 C9 1.2(4) . . . . ? C7 C8 C9 C10 -1.1(4) . . . . ? C8 C9 C10 C5 -0.3(3) . . . . ? C8 C9 C10 C15 -178.2(2) . . . . ? C6 C5 C10 C9 1.6(3) . . . . ? N3 C5 C10 C9 -178.57(18) . . . . ? C6 C5 C10 C15 179.53(19) . . . . ? N3 C5 C10 C15 -0.6(3) . . . . ? C7 C6 C12 C13 98.4(3) . . . . ? C5 C6 C12 C13 -80.1(3) . . . . ? C7 C6 C12 C14 -26.5(3) . . . . ? C5 C6 C12 C14 154.9(2) . . . . ? C9 C10 C15 C16 -37.6(3) . . . . ? C5 C10 C15 C16 144.5(2) . . . . ? C9 C10 C15 C17 87.1(3) . . . . ? C5 C10 C15 C17 -90.8(3) . . . . ? N2 C18 C19 C20 -165.31(19) . . . . ? C18 C19 C20 N4 -54.5(3) . . . . ? N2 C1 N1 C2 -1.4(2) . . . . ? Pt1 C1 N1 C2 179.19(15) . . . . ? N2 C1 N1 C4 179.28(18) . . . . ? Pt1 C1 N1 C4 -0.1(2) . . . . ? C3 C2 N1 C1 0.7(3) . . . . ? C3 C2 N1 C4 179.9(2) . . . . ? N3 C4 N1 C1 1.4(3) . . . . ? C11 C4 N1 C1 -179.18(19) . . . . ? N3 C4 N1 C2 -177.7(2) . . . . ? C11 C4 N1 C2 1.7(3) . . . . ? N1 C1 N2 C3 1.5(2) . . . . ? Pt1 C1 N2 C3 -179.3(2) . . . . ? N1 C1 N2 C18 175.95(19) . . . . ? Pt1 C1 N2 C18 -4.9(4) . . . . ? C2 C3 N2 C1 -1.1(3) . . . . ? C2 C3 N2 C18 -175.7(2) . . . . ? C19 C18 N2 C1 -84.7(3) . . . . ? C19 C18 N2 C3 89.0(3) . . . . ? N1 C4 N3 C5 177.02(18) . . . . ? C11 C4 N3 C5 -2.3(3) . . . . ? N1 C4 N3 Pt1 -1.9(2) . . . . ? C11 C4 N3 Pt1 178.80(18) . . . . ? C10 C5 N3 C4 101.6(2) . . . . ? C6 C5 N3 C4 -78.6(3) . . . . ? C10 C5 N3 Pt1 -79.8(2) . . . . ? C6 C5 N3 Pt1 100.1(2) . . . . ? C19 C20 N4 C22 -66.9(3) . . . . ? C19 C20 N4 C21 171.3(2) . . . . ?