#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:25:51 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306459 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064363.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_7064363 loop_ _publ_author_name 'Zhou, Wen' 'Shi, Chao' 'Xu, Liang' 'Wang, Ze-Jie' 'Wang, Na' 'Liao, Rong-Meng' 'An, Zhen' 'Ye, Heng-Yun' 'Miao, Le-Ping' _publ_section_title ; A hybrid metal--halide antiperovskite semiconductor ferroelectric ; _journal_issue 17 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7432 _journal_page_last 7437 _journal_paper_doi 10.1039/D6NJ00529B _journal_volume 50 _journal_year 2026 _chemical_formula_sum 'C18 H36 Cl0.32 I6.68 N3 Pt' _chemical_formula_weight 1348.16 _space_group_crystal_system tetragonal _space_group_IT_number 76 _space_group_name_Hall 'P 4w' _space_group_name_H-M_alt 'P 41' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2026-02-03 deposited with the CCDC. 2026-03-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.33719(18) _cell_length_b 9.33719(18) _cell_length_c 37.1328(12) _cell_measurement_reflns_used 9246 _cell_measurement_temperature 413(2) _cell_measurement_theta_max 30.3640 _cell_measurement_theta_min 2.1590 _cell_volume 3237.35(14) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 413(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.854 _diffrn_measurement_device_type 'Rigaku synergy' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0471 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.854 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 22475 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.854 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.280 _diffrn_reflns_theta_min 2.181 _exptl_absorpt_coefficient_mu 10.738 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.39968 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour dark _exptl_crystal_density_diffrn 2.766 _exptl_crystal_description block _exptl_crystal_F_000 2409 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 2.080 _refine_diff_density_min -1.501 _refine_diff_density_rms 0.232 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.35(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 7895 _refine_ls_number_restraints 346 _refine_ls_restrained_S_all 1.070 _refine_ls_R_factor_all 0.0920 _refine_ls_R_factor_gt 0.0674 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+27.3245P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2035 _refine_ls_wR_factor_ref 0.2157 _reflns_Friedel_coverage 0.972 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.854 _reflns_number_gt 5470 _reflns_number_total 7895 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00529b2.cif _cod_data_source_block YHYPTI7221_1_6_413K_auto _cod_depositor_comments 'Adding full bibliography for 7064362--7064364.cif.' _cod_original_cell_volume 3237.35(16) _cod_database_code 7064363 _shelx_shelxl_version_number 2017/1 _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_res_file ; TITL YHYPTI7221_1_6_413K_auto in P4/mmm #123 YHYPTI7221_1_6_413K_auto.res created by SHELXL-2017/1 at 23:01:34 on 31-Dec-2021 REM reset to P4/mmm #123 CELL 0.71073 9.337195 9.337195 37.132757 90 90 90 ZERR 4 0.000183 0.000183 0.001185 0 0 0 LATT -1 SYMM -X, -Y, 0.5+Z SYMM -Y, X, 0.25+Z SYMM Y, -X, 0.75+Z SFAC C H N I PT Cl UNIT 72 144 12 26.7 4 1.3 L.S. 14 BOND acta TEMP 140 FMAP 2 PLAN 20 twin omit 0 1 27 omit 0 1 -27 DFIX 1.48 N1 C1 N1 C4 DFIX 1.50 C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 DFIX 2.18 C1 C4 DFIX 2.52 C2 C6 C3 C5 DFIX 2.85 0.01 C2 C5 C3 C6 dfix 2.85 0.01 C8 C11 C15 C18 C14 C17 DFIX 2.00 0.001 H11A H18B simu 0.01 n1 > c18 isor n1 > c18 dfix 2.0 h9a h11b WGHT 0.090900 27.324499 BASF 0.35215 FVAR 0.29081 PT1 5 0.019113 0.977470 -0.001576 11.00000 0.05246 0.05708 = 0.05025 0.00032 0.00180 -0.00302 I2 4 0.016373 0.973138 -0.073215 11.00000 0.11822 0.11270 = 0.04501 0.00491 -0.00528 -0.00287 I3 4 0.307260 0.975410 -0.002679 11.00000 0.05735 0.10103 = 0.08671 0.00295 0.00394 -0.00208 I4 4 -0.268832 0.979402 -0.001759 11.00000 0.05352 0.10413 = 0.10052 -0.00127 0.00200 -0.00456 I5 4 0.017632 0.689578 -0.000978 11.00000 0.09430 0.05724 = 0.08593 -0.00204 0.00784 -0.00368 I6 4 0.017901 1.264131 -0.001998 11.00000 0.09436 0.06088 = 0.10092 0.00790 -0.00592 -0.00271 I1 4 0.017464 0.982301 0.071062 11.00000 0.08650 0.08537 = 0.05794 0.00167 0.00027 -0.00922 exyz i7 cl1 eadp i7 cl1 I7 4 -0.432608 0.579343 0.090190 10.67000 0.41375 0.49930 = 0.18785 -0.01158 -0.01540 -0.15821 CL1 6 -0.432608 0.579343 0.090190 10.33000 0.41375 0.49930 = 0.18785 -0.01158 -0.01540 -0.15821 SAME N2 > C12 SAME N3 > C18 N1 3 0.900490 0.563518 0.096323 11.00000 0.16341 0.36047 = 0.26931 -0.09677 -0.01868 -0.01598 AFIX 23 H1B 2 0.806053 0.571238 0.098930 11.00000 -1.20000 H1C 2 0.926243 0.589644 0.074201 11.00000 -1.20000 AFIX 0 C1 1 0.955264 0.419733 0.106388 11.00000 0.16209 0.35954 = 0.27246 -0.09677 -0.00948 -0.01832 AFIX 13 H1A 2 0.929019 0.340969 0.090242 11.00000 -1.20000 AFIX 0 C2 1 1.111150 0.458731 0.107308 11.00000 0.15481 0.35878 = 0.27626 -0.09460 -0.01373 -0.01682 AFIX 23 H2A 2 1.144261 0.477141 0.082984 11.00000 -1.20000 H2B 2 1.165693 0.378846 0.116835 11.00000 -1.20000 AFIX 0 C3 1 1.137378 0.589544 0.130275 11.00000 0.15711 0.36042 = 0.27975 -0.09155 -0.01679 -0.02053 AFIX 23 H3A 2 1.207975 0.654373 0.120200 11.00000 -1.20000 H3B 2 1.160110 0.566987 0.155126 11.00000 -1.20000 AFIX 0 C4 1 0.981516 0.640636 0.124852 11.00000 0.16718 0.36115 = 0.27867 -0.09324 -0.01264 -0.02295 AFIX 13 H4A 2 0.970296 0.744964 0.124255 11.00000 -1.20000 AFIX 0 C5 1 0.895684 0.565741 0.155061 11.00000 0.16411 0.36018 = 0.27760 -0.09522 -0.00449 -0.02666 AFIX 23 H5A 2 0.942645 0.577171 0.178184 11.00000 -1.20000 H5B 2 0.799306 0.604004 0.156640 11.00000 -1.20000 AFIX 0 C6 1 0.893568 0.413053 0.143927 11.00000 0.16194 0.35933 = 0.27600 -0.09466 -0.00040 -0.02000 AFIX 23 H6A 2 0.796788 0.375300 0.143729 11.00000 -1.20000 H6B 2 0.952478 0.354752 0.159677 11.00000 -1.20000 AFIX 0 N2 3 0.501766 0.614226 0.010173 11.00000 0.16897 0.20786 = 0.24729 -0.00746 0.01706 0.01931 AFIX 23 H2C 2 0.535613 0.616319 0.032573 11.00000 -1.20000 H2D 2 0.467582 0.699849 0.004088 11.00000 -1.20000 AFIX 0 C7 1 0.608563 0.558310 -0.016323 11.00000 0.16519 0.20818 = 0.24833 -0.01141 0.01475 0.01601 AFIX 13 H7A 2 0.692465 0.618264 -0.021236 11.00000 -1.20000 AFIX 0 C8 1 0.504071 0.539413 -0.045959 11.00000 0.16719 0.21173 = 0.24630 -0.01517 0.01520 0.01265 AFIX 23 H8A 2 0.552459 0.504905 -0.067385 11.00000 -1.20000 H8B 2 0.459019 0.630285 -0.051608 11.00000 -1.20000 AFIX 0 C9 1 0.389844 0.430067 -0.033789 11.00000 0.16877 0.21578 = 0.24761 -0.01327 0.01553 0.01678 AFIX 23 H9A 2 0.421784 0.331276 -0.034677 11.00000 -1.20000 H9B 2 0.297885 0.441483 -0.045598 11.00000 -1.20000 AFIX 0 C10 1 0.397299 0.498420 0.004477 11.00000 0.16575 0.21169 = 0.24904 -0.01119 0.01303 0.01787 AFIX 13 H10A 2 0.305907 0.508207 0.017219 11.00000 -1.20000 AFIX 0 C11 1 0.505887 0.383137 0.020325 11.00000 0.16377 0.20599 = 0.24968 -0.01375 0.00830 0.02111 AFIX 23 H11A 2 0.520101 0.396202 0.045993 11.00000 -1.20000 H11B 2 0.473012 0.286236 0.015816 11.00000 -1.20000 AFIX 0 C12 1 0.635066 0.414810 0.000282 11.00000 0.16064 0.20039 = 0.24544 -0.01528 0.01191 0.02173 AFIX 23 H12A 2 0.651675 0.343049 -0.018139 11.00000 -1.20000 H12B 2 0.717482 0.417981 0.016165 11.00000 -1.20000 AFIX 0 N3 3 0.470473 -0.039093 0.092514 11.00000 0.19091 0.17798 = 0.25452 -0.04651 0.02815 0.00139 AFIX 23 H3C 2 0.480646 -0.133158 0.089608 11.00000 -1.20000 H3D 2 0.426497 -0.001102 0.073516 11.00000 -1.20000 AFIX 0 C13 1 0.606274 0.033354 0.101212 11.00000 0.19186 0.18336 = 0.25746 -0.04722 0.03938 -0.00495 AFIX 13 H13A 2 0.683720 0.016613 0.083905 11.00000 -1.20000 AFIX 0 C14 1 0.628879 -0.031296 0.136731 11.00000 0.19099 0.18318 = 0.25658 -0.04956 0.03188 -0.00986 AFIX 23 H14A 2 0.713576 0.009590 0.147826 11.00000 -1.20000 H14B 2 0.643794 -0.133594 0.134155 11.00000 -1.20000 AFIX 0 C15 1 0.498537 -0.003756 0.160560 11.00000 0.18977 0.18275 = 0.25627 -0.04439 0.03468 -0.01081 AFIX 23 H15A 2 0.502394 0.086914 0.173273 11.00000 -1.20000 H15B 2 0.477587 -0.081676 0.177014 11.00000 -1.20000 AFIX 0 C16 1 0.400535 -0.001068 0.127126 11.00000 0.18656 0.18160 = 0.25613 -0.04743 0.03448 -0.00535 AFIX 13 H16A 2 0.304137 -0.040126 0.130662 11.00000 -1.20000 AFIX 0 C17 1 0.407616 0.163470 0.117457 11.00000 0.19289 0.18878 = 0.26185 -0.05519 0.04013 -0.00771 AFIX 23 H17A 2 0.333458 0.188465 0.100277 11.00000 -1.20000 H17B 2 0.395649 0.221671 0.138885 11.00000 -1.20000 AFIX 0 C18 1 0.549554 0.184847 0.101838 11.00000 0.19597 0.18937 = 0.26242 -0.05368 0.04333 -0.00867 AFIX 23 H18A 2 0.608270 0.246527 0.116799 11.00000 -1.20000 H18B 2 0.543621 0.224871 0.077778 11.00000 -1.20000 AFIX 0 HKLF 4 REM YHYPTI7221_1_6_413K_auto in P4/mmm #123 REM R1 = 0.0674 for 5470 Fo > 4sig(Fo) and 0.0920 for all 7895 data REM 263 parameters refined using 346 restraints END WGHT 0.0888 28.3457 REM Highest difference peak 2.080, deepest hole -1.501, 1-sigma level 0.232 Q1 1 0.3840 0.4507 -0.0950 11.00000 0.05 2.08 Q2 1 -0.0106 1.0125 -0.0166 11.00000 0.05 1.79 Q3 1 -0.0102 1.0201 0.0131 11.00000 0.05 1.73 Q4 1 0.0196 0.8315 0.0006 11.00000 0.05 1.52 Q5 1 0.2120 0.9342 -0.0005 11.00000 0.05 1.24 Q6 1 -0.0640 0.9234 0.0001 11.00000 0.05 1.19 Q7 1 -0.0041 1.1177 -0.0035 11.00000 0.05 1.18 Q8 1 0.3750 0.4416 0.0894 11.00000 0.05 1.17 Q9 1 -0.0947 0.9050 0.0010 11.00000 0.05 1.13 Q10 1 0.4133 0.5836 -0.0019 11.00000 0.05 1.12 Q11 1 0.2803 1.0462 -0.0130 11.00000 0.05 1.06 Q12 1 -0.0167 0.7312 -0.0191 11.00000 0.05 1.01 Q13 1 -0.1662 1.0634 0.0006 11.00000 0.05 1.01 Q14 1 0.1536 1.0852 -0.0048 11.00000 0.05 0.99 Q15 1 0.3848 -0.1175 0.1226 11.00000 0.05 0.96 Q16 1 -0.0235 1.0024 0.0538 11.00000 0.05 0.95 Q17 1 0.5485 0.3560 -0.0013 11.00000 0.05 0.94 Q18 1 -0.0307 0.7209 0.0114 11.00000 0.05 0.92 Q19 1 -0.0186 1.0048 0.0882 11.00000 0.05 0.92 Q20 1 -0.0380 0.7554 -0.0057 11.00000 0.05 0.90 ; _shelx_res_checksum 18817 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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_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 0.01911(19) 0.97747(17) -0.00158(16) 0.0533(2) Uani 1 1 d . . . . . I2 I 0.0164(4) 0.9731(4) -0.07322(17) 0.0920(13) Uani 1 1 d . . . . . I3 I 0.3073(3) 0.9754(3) -0.00268(16) 0.0817(6) Uani 1 1 d . . . . . I4 I -0.2688(3) 0.9794(3) -0.00176(17) 0.0861(6) Uani 1 1 d . . . . . I5 I 0.0176(3) 0.6896(2) -0.00098(17) 0.0792(6) Uani 1 1 d . . . . . I6 I 0.0179(3) 1.2641(2) -0.00200(17) 0.0854(6) Uani 1 1 d . . . . . I1 I 0.0175(4) 0.9823(4) 0.07106(17) 0.0766(9) Uani 1 1 d . . . . . I7 I -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.67 1 d . . P . . Cl1 Cl -0.4326(14) 0.5793(17) 0.0902(3) 0.367(8) Uani 0.33 1 d . . P . . N1 N 0.900(5) 0.564(6) 0.0963(13) 0.264(16) Uani 1 1 d D U . . . H1B H 0.806053 0.571238 0.098930 0.317 Uiso 1 1 calc R U . . . H1C H 0.926243 0.589644 0.074201 0.317 Uiso 1 1 calc R U . . . C1 C 0.955(5) 0.420(5) 0.1064(15) 0.265(16) Uani 1 1 d D U . . . H1A H 0.929019 0.340969 0.090242 0.318 Uiso 1 1 calc R U . . . C2 C 1.111(4) 0.459(6) 0.1073(15) 0.263(16) Uani 1 1 d D U . . . H2A H 1.144261 0.477141 0.082984 0.316 Uiso 1 1 calc R U . . . H2B H 1.165693 0.378846 0.116835 0.316 Uiso 1 1 calc R U . . . C3 C 1.137(4) 0.590(6) 0.1303(17) 0.266(16) Uani 1 1 d D U . . . H3A H 1.207975 0.654373 0.120200 0.319 Uiso 1 1 calc R U . . . H3B H 1.160110 0.566987 0.155126 0.319 Uiso 1 1 calc R U . . . C4 C 0.982(6) 0.641(5) 0.1249(16) 0.269(16) Uani 1 1 d D U . . . H4A H 0.970296 0.744964 0.124255 0.323 Uiso 1 1 calc R U . . . C5 C 0.896(5) 0.566(8) 0.1551(15) 0.267(16) Uani 1 1 d D U . . . H5A H 0.942645 0.577171 0.178184 0.321 Uiso 1 1 calc R U . . . H5B H 0.799306 0.604004 0.156640 0.321 Uiso 1 1 calc R U . . . C6 C 0.894(5) 0.413(7) 0.1439(17) 0.266(16) Uani 1 1 d D U . . . H6A H 0.796788 0.375300 0.143729 0.319 Uiso 1 1 calc R U . . . H6B H 0.952478 0.354752 0.159677 0.319 Uiso 1 1 calc R U . . . N2 N 0.502(5) 0.614(4) 0.0102(12) 0.208(12) Uani 1 1 d D U . . . H2C H 0.535613 0.616319 0.032573 0.250 Uiso 1 1 calc R U . . . H2D H 0.467582 0.699849 0.004088 0.250 Uiso 1 1 calc R U . . . C7 C 0.609(5) 0.558(5) -0.0163(14) 0.207(12) Uani 1 1 d D U . . . H7A H 0.692465 0.618264 -0.021236 0.249 Uiso 1 1 calc R U . . . C8 C 0.504(6) 0.539(6) -0.0460(10) 0.208(13) Uani 1 1 d D U . . . H8A H 0.552459 0.504905 -0.067385 0.250 Uiso 1 1 calc R U . . . H8B H 0.459019 0.630285 -0.051608 0.250 Uiso 1 1 calc R U . . . C9 C 0.390(5) 0.430(6) -0.0338(10) 0.211(13) Uani 1 1 d D U . . . H9A H 0.421784 0.331276 -0.034677 0.253 Uiso 1 1 calc DR U . . . H9B H 0.297885 0.441483 -0.045598 0.253 Uiso 1 1 calc R U . . . C10 C 0.397(5) 0.498(5) 0.0045(13) 0.209(12) Uani 1 1 d D U . . . H10A H 0.305907 0.508207 0.017219 0.251 Uiso 1 1 calc R U . . . C11 C 0.506(6) 0.383(4) 0.0203(9) 0.206(13) Uani 1 1 d D U . . . H11A H 0.520101 0.396202 0.045993 0.248 Uiso 1 1 calc DR U . . . H11B H 0.473012 0.286236 0.015816 0.248 Uiso 1 1 calc DR U . . . C12 C 0.635(5) 0.415(5) 0.0003(16) 0.202(12) Uani 1 1 d D U . . . H12A H 0.651675 0.343049 -0.018139 0.243 Uiso 1 1 calc R U . . . H12B H 0.717482 0.417981 0.016165 0.243 Uiso 1 1 calc R U . . . N3 N 0.470(5) -0.039(5) 0.0925(12) 0.208(13) Uani 1 1 d D U . . . H3C H 0.480646 -0.133158 0.089608 0.249 Uiso 1 1 calc R U . . . H3D H 0.426497 -0.001102 0.073516 0.249 Uiso 1 1 calc R U . . . C13 C 0.606(5) 0.033(5) 0.1012(14) 0.211(13) Uani 1 1 d D U . . . H13A H 0.683720 0.016613 0.083905 0.253 Uiso 1 1 calc R U . . . C14 C 0.629(5) -0.031(5) 0.1367(14) 0.210(13) Uani 1 1 d D U . . . H14A H 0.713576 0.009590 0.147826 0.252 Uiso 1 1 calc R U . . . H14B H 0.643794 -0.133594 0.134155 0.252 Uiso 1 1 calc R U . . . C15 C 0.499(6) -0.004(5) 0.1606(10) 0.210(13) Uani 1 1 d D U . . . H15A H 0.502394 0.086914 0.173273 0.252 Uiso 1 1 calc R U . . . H15B H 0.477587 -0.081676 0.177014 0.252 Uiso 1 1 calc R U . . . C16 C 0.401(5) -0.001(5) 0.1271(14) 0.208(13) Uani 1 1 d D U . . . H16A H 0.304137 -0.040126 0.130662 0.250 Uiso 1 1 calc R U . . . C17 C 0.408(5) 0.163(5) 0.1175(15) 0.215(13) Uani 1 1 d D U . . . H17A H 0.333458 0.188465 0.100277 0.257 Uiso 1 1 calc R U . . . H17B H 0.395649 0.221671 0.138885 0.257 Uiso 1 1 calc R U . . . C18 C 0.550(6) 0.185(3) 0.1018(9) 0.216(13) Uani 1 1 d D U . . . H18A H 0.608270 0.246527 0.116799 0.259 Uiso 1 1 calc R U . . . H18B H 0.543621 0.224871 0.077778 0.259 Uiso 1 1 calc DR 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 0.0525(9) 0.0571(10) 0.0503(4) 0.0003(10) 0.0018(9) -0.0030(3) I2 0.118(3) 0.113(3) 0.0450(17) 0.0049(17) -0.0053(14) -0.0029(15) I3 0.0574(13) 0.1010(16) 0.0867(13) 0.003(2) 0.0039(17) -0.0021(9) I4 0.0535(13) 0.1041(17) 0.1005(15) -0.001(2) 0.0020(18) -0.0046(9) I5 0.0943(16) 0.0572(13) 0.0859(13) -0.0020(17) 0.0078(19) -0.0037(8) I6 0.0944(16) 0.0609(14) 0.1009(14) 0.008(2) -0.006(2) -0.0027(9) I1 0.0865(19) 0.0854(18) 0.058(2) 0.0017(14) 0.0003(14) -0.0092(11) I7 0.414(19) 0.50(2) 0.188(9) -0.012(9) -0.015(8) -0.158(17) Cl1 0.414(19) 0.50(2) 0.188(9) -0.012(9) -0.015(8) -0.158(17) N1 0.16(2) 0.36(4) 0.27(3) -0.10(3) -0.02(2) -0.02(3) C1 0.16(2) 0.36(4) 0.27(3) -0.10(3) -0.01(2) -0.02(3) C2 0.15(2) 0.36(4) 0.28(3) -0.09(3) -0.01(3) -0.02(3) C3 0.16(2) 0.36(4) 0.28(3) -0.09(3) -0.02(3) -0.02(3) C4 0.17(2) 0.36(4) 0.28(3) -0.09(3) -0.01(2) -0.02(3) C5 0.16(2) 0.36(4) 0.28(3) -0.10(3) 0.00(3) -0.03(3) C6 0.16(2) 0.36(4) 0.28(3) -0.09(3) 0.00(3) -0.02(3) N2 0.17(2) 0.21(3) 0.25(3) -0.01(2) 0.02(2) 0.019(18) C7 0.17(2) 0.21(3) 0.25(3) -0.01(2) 0.01(2) 0.016(19) C8 0.17(2) 0.21(3) 0.25(3) -0.02(2) 0.02(2) 0.01(2) C9 0.17(2) 0.22(3) 0.25(3) -0.01(2) 0.02(2) 0.02(2) C10 0.17(2) 0.21(3) 0.25(3) -0.01(2) 0.01(2) 0.018(18) C11 0.16(2) 0.21(3) 0.25(3) -0.01(2) 0.01(2) 0.021(19) C12 0.16(2) 0.20(3) 0.25(3) -0.02(2) 0.01(2) 0.02(2) N3 0.19(2) 0.18(2) 0.25(3) -0.05(2) 0.03(2) 0.00(2) C13 0.19(2) 0.18(2) 0.26(3) -0.05(2) 0.04(2) 0.00(2) C14 0.19(2) 0.18(2) 0.26(3) -0.05(2) 0.03(2) -0.01(2) C15 0.19(2) 0.18(2) 0.26(3) -0.04(2) 0.03(2) -0.01(2) C16 0.19(2) 0.18(2) 0.26(3) -0.05(2) 0.03(2) -0.01(2) C17 0.19(2) 0.19(2) 0.26(3) -0.06(2) 0.04(2) -0.01(2) C18 0.20(2) 0.19(2) 0.26(3) -0.05(2) 0.04(2) -0.01(2) 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' I I -0.4742 1.8119 '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_ _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 I2 Pt1 I6 90.53(12) . . ? I2 Pt1 I5 89.60(11) . . ? I6 Pt1 I5 179.45(12) . . ? I2 Pt1 I4 89.31(12) . . ? I6 Pt1 I4 89.37(7) . . ? I5 Pt1 I4 90.09(9) . . ? I2 Pt1 I3 89.67(11) . . ? I6 Pt1 I3 90.65(9) . . ? I5 Pt1 I3 89.89(7) . . ? I4 Pt1 I3 178.98(14) . . ? I2 Pt1 I1 179.12(11) . . ? I6 Pt1 I1 89.38(11) . . ? I5 Pt1 I1 90.48(10) . . ? I4 Pt1 I1 89.81(11) . . ? I3 Pt1 I1 91.21(10) . . ? C1 N1 C4 94.8(19) . . ? N1 C1 C2 97(3) . . ? N1 C1 C6 98(3) . . ? C2 C1 C6 111(2) . . ? C1 C2 C3 111(2) . . ? C2 C3 C4 91(3) . . ? N1 C4 C5 92(3) . . ? N1 C4 C3 115(3) . . ? C5 C4 C3 105(2) . . ? C6 C5 C4 104(2) . . ? C5 C6 C1 102(3) . . ? C10 N2 C7 95(2) . . ? C8 C7 C12 108(3) . . ? C8 C7 N2 95(3) . . ? C12 C7 N2 99(3) . . ? C7 C8 C9 108(2) . . ? C8 C9 C10 88(3) . . ? N2 C10 C9 117(3) . . ? N2 C10 C11 91(3) . . ? C9 C10 C11 95(2) . . ? C12 C11 C10 102(2) . . ? C11 C12 C7 105(3) . . ? C13 N3 C16 95(2) . . ? C14 C13 N3 98(3) . . ? C14 C13 C18 115(3) . . ? N3 C13 C18 98(3) . . ? C13 C14 C15 110(2) . . ? C14 C15 C16 91(3) . . ? N3 C16 C15 116(3) . . ? N3 C16 C17 91(3) . . ? C15 C16 C17 100(3) . . ? C18 C17 C16 105(2) . . ? C17 C18 C13 101(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 I2 2.661(4) . ? Pt1 I6 2.677(2) . ? Pt1 I5 2.688(2) . ? Pt1 I4 2.689(2) . ? Pt1 I3 2.691(2) . ? Pt1 I1 2.698(4) . ? N1 C1 1.48(2) . ? N1 C4 1.49(2) . ? C1 C2 1.50(2) . ? C1 C6 1.51(2) . ? C2 C3 1.51(2) . ? C3 C4 1.54(2) . ? C4 C5 1.55(2) . ? C5 C6 1.48(2) . ? N2 C10 1.47(3) . ? N2 C7 1.49(3) . ? C7 C8 1.48(3) . ? C7 C12 1.50(3) . ? C8 C9 1.54(3) . ? C9 C10 1.56(3) . ? C10 C11 1.59(3) . ? C11 C12 1.45(3) . ? N3 C13 1.47(3) . ? N3 C16 1.48(3) . ? C13 C14 1.47(3) . ? C13 C18 1.51(3) . ? C14 C15 1.53(3) . ? C15 C16 1.54(3) . ? C16 C17 1.58(3) . ? C17 C18 1.46(3) . ?