#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:25:51 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306459 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064364.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_7064364 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 I6.57 N3 Pt' _chemical_formula_weight 1335.47 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _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 90.000(3) _cell_angle_beta 91.96 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.9639(5) _cell_length_b 13.3992(7) _cell_length_c 18.308 _cell_measurement_reflns_used 7872 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 30.8740 _cell_measurement_theta_min 2.2140 _cell_volume 3178.3(2) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.838 _diffrn_measurement_device_type 'rigaku synergy' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_unetI/netI 0.0468 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.838 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 19716 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.838 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.920 _diffrn_reflns_theta_min 2.187 _exptl_absorpt_coefficient_mu 10.840 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.38266 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour dark _exptl_crystal_density_diffrn 2.791 _exptl_crystal_description block _exptl_crystal_F_000 2388 _refine_diff_density_max 3.195 _refine_diff_density_min -0.839 _refine_diff_density_rms 0.208 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.665(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 264 _refine_ls_number_reflns 7412 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0441 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+32.5791P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1057 _refine_ls_wR_factor_ref 0.1129 _reflns_Friedel_coverage 0.998 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.838 _reflns_number_gt 5586 _reflns_number_total 7412 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00529b2.cif _cod_data_source_block YHY_PT7221_1_6_RT3_auto _cod_depositor_comments 'Adding full bibliography for 7064362--7064364.cif.' _cod_original_cell_volume 3178.27(19) _cod_original_sg_symbol_H-M 'C c' _cod_database_code 7064364 _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 YHY_PT7221_1_6_RT3_auto in Cc #9 YHY_PT7221_1_6_RT3_auto.res created by SHELXL-2017/1 at 21:19:54 on 31-Dec-2021 REM reset to Cc #9 CELL 0.71073 12.96393 13.39917 18.30759 90 91.9618 90 ZERR 4 0.00045 0.00067 0 0.0033 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H N I PT cl UNIT 72 144 12 26.3 4 1.3 L.S. 14 BOND ACTA TEMP 25 FMAP 2 PLAN 40 omit -7 1 -5 twin SIMU C8 C9 WGHT 0.045100 32.579098 BASF 0.66459 FVAR 0.14106 0.67568 PT1 5 0.000092 0.002100 0.000032 11.00000 0.02939 0.03018 = 0.03003 -0.00044 0.00108 -0.00064 I1 4 -0.017284 0.010203 -0.145523 11.00000 0.06693 0.06672 = 0.02935 -0.00224 -0.00525 0.00229 I2 4 0.151139 -0.134418 -0.008877 11.00000 0.03947 0.03815 = 0.05945 -0.00133 0.00540 0.00580 I3 4 0.140815 0.149701 -0.001149 11.00000 0.04453 0.03973 = 0.04311 0.00249 0.00476 -0.00880 I4 4 -0.138092 -0.145584 0.000555 11.00000 0.04227 0.04674 = 0.07804 -0.00795 0.00492 -0.01512 I5 4 -0.150509 0.136226 0.008348 11.00000 0.04578 0.05153 = 0.06180 0.00180 0.00427 0.01644 I6 4 0.013936 -0.002995 0.147009 11.00000 0.06129 0.04431 = 0.03242 0.00251 0.00415 -0.00365 EXYZ i7 cl1 eadp I7 CL1 I7 4 0.423702 0.076962 0.195623 21.00000 0.07085 0.07503 = 0.08321 -0.01361 -0.00733 0.00398 CL1 6 0.423702 0.076962 0.195623 -21.00000 0.07085 0.07503 = 0.08321 -0.01361 -0.00733 0.00398 N3 3 0.396123 0.007152 0.015598 11.00000 0.03498 0.08360 = 0.09426 -0.04938 0.00708 -0.00054 AFIX 23 H3A 2 0.395669 0.029833 0.061277 11.00000 -1.20000 H3B 2 0.332255 -0.006601 -0.000749 11.00000 -1.20000 AFIX 0 C13 1 0.455750 0.076166 -0.036532 11.00000 0.14152 0.06149 = 0.15148 0.04613 0.07501 0.03066 AFIX 13 H13A 2 0.427376 0.143664 -0.041882 11.00000 -1.20000 AFIX 0 C14 1 0.425421 -0.000771 -0.105356 11.00000 0.19795 0.09907 = 0.06369 0.00264 0.01824 0.06783 AFIX 23 H14A 2 0.352991 0.004309 -0.119996 11.00000 -1.20000 H14B 2 0.467262 0.011869 -0.147294 11.00000 -1.20000 AFIX 0 C15 1 0.450090 -0.100484 -0.071232 11.00000 0.11491 0.07079 = 0.09260 -0.03019 0.04336 -0.02486 AFIX 23 H15A 2 0.392390 -0.146107 -0.077618 11.00000 -1.20000 H15B 2 0.510474 -0.129928 -0.092498 11.00000 -1.20000 AFIX 0 C16 1 0.469768 -0.077552 0.006044 11.00000 0.05091 0.03804 = 0.09141 0.00311 -0.02262 -0.00461 AFIX 13 H16A 2 0.455348 -0.134264 0.037920 11.00000 -1.20000 AFIX 0 C17 1 0.565413 -0.033473 0.022794 11.00000 0.02702 0.09358 = 0.10068 -0.01357 0.00300 -0.01288 AFIX 23 H17A 2 0.620954 -0.070216 0.000923 11.00000 -1.20000 H17B 2 0.578417 -0.029960 0.075224 11.00000 -1.20000 AFIX 0 C18 1 0.554185 0.072403 -0.010960 11.00000 0.05459 0.13593 = 0.14411 -0.01294 0.06474 -0.03629 AFIX 23 H18A 2 0.567295 0.123439 0.025771 11.00000 -1.20000 H18B 2 0.601704 0.081503 -0.050206 11.00000 -1.20000 AFIX 0 N2 3 -0.296590 0.304279 -0.302740 11.00000 0.05738 0.06964 = 0.09885 0.02402 -0.00608 0.01391 AFIX 23 H2A 2 -0.231930 0.323151 -0.310033 11.00000 -1.20000 H2B 2 -0.340721 0.341482 -0.329237 11.00000 -1.20000 AFIX 0 C7 1 -0.321580 0.299923 -0.223739 11.00000 0.06009 0.05416 = 0.05988 -0.02326 0.00129 -0.00166 AFIX 13 H7A 2 -0.319061 0.363137 -0.196813 11.00000 -1.20000 AFIX 0 C8 1 -0.248185 0.221800 -0.198974 11.00000 0.11075 0.10976 = 0.07699 0.03586 -0.00583 0.04114 AFIX 23 H8A 2 -0.181850 0.251335 -0.185699 11.00000 -1.20000 H8B 2 -0.273862 0.187773 -0.156505 11.00000 -1.20000 AFIX 0 C9 1 -0.237321 0.151868 -0.258549 11.00000 0.10261 0.06785 = 0.09590 -0.01171 0.00666 0.02646 AFIX 23 H9A 2 -0.254309 0.084424 -0.243924 11.00000 -1.20000 H9B 2 -0.167995 0.152911 -0.276857 11.00000 -1.20000 AFIX 0 C10 1 -0.313809 0.191334 -0.313470 11.00000 0.09469 0.09838 = 0.04269 -0.00101 0.01627 0.02365 AFIX 13 H10A 2 -0.302116 0.168506 -0.363364 11.00000 -1.20000 AFIX 0 C11 1 -0.416850 0.179806 -0.292370 11.00000 0.05239 0.10006 = 0.12588 -0.01763 -0.01562 -0.00390 AFIX 23 H11A 2 -0.430302 0.110701 -0.280102 11.00000 -1.20000 H11B 2 -0.464244 0.199503 -0.331918 11.00000 -1.20000 AFIX 0 C12 1 -0.430207 0.243843 -0.228504 11.00000 0.10147 0.11388 = 0.09035 -0.00735 0.02135 -0.00939 AFIX 23 H12A 2 -0.441622 0.204880 -0.184863 11.00000 -1.20000 H12B 2 -0.486843 0.290355 -0.236349 11.00000 -1.20000 AFIX 0 N1 3 0.614406 0.256589 0.214577 11.00000 0.05583 0.05644 = 0.09158 0.00854 -0.00382 0.01099 AFIX 23 H1A 2 0.561108 0.215797 0.206270 11.00000 -1.20000 H1B 2 0.596672 0.318947 0.203062 11.00000 -1.20000 AFIX 0 C1 1 0.658996 0.247740 0.290669 11.00000 0.09281 0.14953 = 0.05742 -0.05787 0.03101 -0.01482 AFIX 13 H1C 2 0.610317 0.263461 0.328811 11.00000 -1.20000 AFIX 0 C2 1 0.740775 0.325536 0.281014 11.00000 0.09839 0.07599 = 0.14130 -0.01200 -0.00664 -0.00110 AFIX 23 H2C 2 0.712169 0.392172 0.284658 11.00000 -1.20000 H2D 2 0.796352 0.318014 0.317432 11.00000 -1.20000 AFIX 0 C3 1 0.778196 0.306356 0.205794 11.00000 0.14797 0.15279 = 0.12959 0.04960 -0.03079 -0.09025 AFIX 23 H3C 2 0.849011 0.282870 0.207150 11.00000 -1.20000 H3D 2 0.772568 0.365467 0.175331 11.00000 -1.20000 AFIX 0 C4 1 0.703391 0.225175 0.179693 11.00000 0.07058 0.07873 = 0.05315 0.02506 0.02081 0.00918 AFIX 13 H4A 2 0.694467 0.221976 0.126372 11.00000 -1.20000 AFIX 0 C5 1 0.720189 0.126816 0.213961 11.00000 0.18190 0.07571 = 0.07674 -0.01305 0.01734 0.06945 AFIX 23 H5A 2 0.676034 0.076742 0.190808 11.00000 -1.20000 H5B 2 0.791563 0.106102 0.210588 11.00000 -1.20000 AFIX 0 C6 1 0.693537 0.141739 0.290314 11.00000 0.12140 0.11327 = 0.07241 0.01643 -0.01615 0.00233 AFIX 23 H6A 2 0.752989 0.131641 0.323098 11.00000 -1.20000 H6B 2 0.638571 0.097122 0.304072 11.00000 -1.20000 AFIX 0 HKLF 4 REM YHY_PT7221_1_6_RT3_auto in Cc #9 REM R1 = 0.0441 for 5586 Fo > 4sig(Fo) and 0.0649 for all 7412 data REM 264 parameters refined using 8 restraints END WGHT 0.0449 34.1437 REM Highest difference peak 3.195, deepest hole -0.839, 1-sigma level 0.208 Q1 1 -0.0031 0.0017 0.0527 11.00000 0.05 3.19 Q2 1 0.0050 0.0017 -0.0522 11.00000 0.05 2.98 Q3 1 -0.0063 0.0026 0.0930 11.00000 0.05 2.21 Q4 1 0.0160 0.0023 -0.0979 11.00000 0.05 1.95 Q5 1 -0.1424 0.1303 -0.0426 11.00000 0.05 1.69 Q6 1 0.1481 -0.1310 0.0416 11.00000 0.05 1.56 Q7 1 -0.0152 -0.0010 0.1915 11.00000 0.05 1.50 Q8 1 0.0215 0.0006 -0.1907 11.00000 0.05 1.44 Q9 1 0.1388 0.1474 0.0488 11.00000 0.05 1.34 Q10 1 0.1544 -0.1321 -0.0646 11.00000 0.05 1.32 Q11 1 0.1461 0.1484 -0.0543 11.00000 0.05 1.31 Q12 1 0.0637 0.0027 0.0080 11.00000 0.05 1.21 Q13 1 -0.0627 -0.0038 -0.0076 11.00000 0.05 1.20 Q14 1 -0.1328 -0.1381 -0.0526 11.00000 0.05 1.14 Q15 1 -0.1397 -0.1431 0.0568 11.00000 0.05 1.09 Q16 1 -0.1519 0.1320 0.0606 11.00000 0.05 1.03 Q17 1 0.1342 0.0798 0.0034 11.00000 0.05 0.98 Q18 1 0.0223 -0.0631 0.0176 11.00000 0.05 0.94 Q19 1 -0.1442 0.0728 0.0090 11.00000 0.05 0.93 Q20 1 0.0412 -0.0748 -0.0147 11.00000 0.05 0.89 Q21 1 0.0808 -0.1314 -0.0228 11.00000 0.05 0.84 Q22 1 -0.0886 0.1437 0.0183 11.00000 0.05 0.83 Q23 1 0.0048 -0.0032 0.2479 11.00000 0.05 0.83 Q24 1 0.1609 0.1452 -0.0973 11.00000 0.05 0.79 Q25 1 0.1033 -0.1875 -0.0224 11.00000 0.05 0.79 Q26 1 0.1365 0.2075 -0.0024 11.00000 0.05 0.77 Q27 1 0.0579 -0.0111 0.1082 11.00000 0.05 0.76 Q28 1 0.6283 0.3400 0.3517 11.00000 0.05 0.73 Q29 1 -0.1470 -0.0850 -0.0081 11.00000 0.05 0.71 Q30 1 0.0878 -0.0150 0.1485 11.00000 0.05 0.70 Q31 1 0.0803 0.1499 -0.0199 11.00000 0.05 0.69 Q32 1 -0.1253 -0.2057 0.0204 11.00000 0.05 0.68 Q33 1 -0.0016 0.0459 -0.0005 11.00000 0.05 0.67 Q34 1 -0.3770 0.3563 -0.4012 11.00000 0.05 0.66 Q35 1 -0.0593 0.0047 -0.0584 11.00000 0.05 0.65 Q36 1 0.4499 0.0662 0.1341 11.00000 0.05 0.64 Q37 1 -0.0966 -0.0025 -0.1476 11.00000 0.05 0.64 Q38 1 -0.0787 -0.1398 0.0250 11.00000 0.05 0.63 Q39 1 0.0651 0.0038 0.0577 11.00000 0.05 0.62 Q40 1 -0.1561 -0.1435 0.0961 11.00000 0.05 0.62 ; _shelx_res_checksum 55499 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.00009(10) 0.00210(6) 0.00003(8) 0.02987(13) Uani 1 1 d . . . . . I1 I -0.01728(14) 0.01020(11) -0.14552(9) 0.0545(5) Uani 1 1 d . . . . . I2 I 0.15114(9) -0.13442(10) -0.00888(7) 0.0456(4) Uani 1 1 d . . . . . I3 I 0.14081(9) 0.14970(10) -0.00115(7) 0.0424(4) Uani 1 1 d . . . . . I4 I -0.13809(10) -0.14558(12) 0.00055(8) 0.0556(5) Uani 1 1 d . . . . . I5 I -0.15051(10) 0.13623(12) 0.00835(8) 0.0530(5) Uani 1 1 d . . . . . I6 I 0.01394(14) -0.00300(9) 0.14701(9) 0.0460(4) Uani 1 1 d . . . . . I7 I 0.4237(2) 0.07696(15) 0.19562(16) 0.0766(8) Uani 0.676(8) 1 d . . P . . Cl1 Cl 0.4237(2) 0.07696(15) 0.19562(16) 0.0766(8) Uani 0.324(8) 1 d . . P . . N3 N 0.3961(14) 0.0072(13) 0.0156(12) 0.071(6) Uani 1 1 d . . . . . H3A H 0.395669 0.029833 0.061277 0.085 Uiso 1 1 calc R U . . . H3B H 0.332255 -0.006601 -0.000749 0.085 Uiso 1 1 calc R U . . . C13 C 0.456(3) 0.076(2) -0.037(2) 0.117(13) Uani 1 1 d . . . . . H13A H 0.427376 0.143664 -0.041882 0.140 Uiso 1 1 calc R U . . . C14 C 0.425(4) -0.001(2) -0.1054(17) 0.120(14) Uani 1 1 d . . . . . H14A H 0.352991 0.004309 -0.119996 0.144 Uiso 1 1 calc R U . . . H14B H 0.467262 0.011869 -0.147294 0.144 Uiso 1 1 calc R U . . . C15 C 0.450(2) -0.100(2) -0.0712(15) 0.092(9) Uani 1 1 d . . . . . H15A H 0.392390 -0.146107 -0.077618 0.110 Uiso 1 1 calc R U . . . H15B H 0.510474 -0.129928 -0.092498 0.110 Uiso 1 1 calc R U . . . C16 C 0.4698(16) -0.0776(15) 0.0060(15) 0.061(7) Uani 1 1 d . . . . . H16A H 0.455348 -0.134264 0.037920 0.073 Uiso 1 1 calc R U . . . C17 C 0.5654(16) -0.033(2) 0.0228(16) 0.074(7) Uani 1 1 d . . . . . H17A H 0.620954 -0.070216 0.000923 0.088 Uiso 1 1 calc R U . . . H17B H 0.578417 -0.029960 0.075224 0.088 Uiso 1 1 calc R U . . . C18 C 0.554(2) 0.072(3) -0.0110(19) 0.110(13) Uani 1 1 d . . . . . H18A H 0.567295 0.123439 0.025771 0.132 Uiso 1 1 calc R U . . . H18B H 0.601704 0.081503 -0.050206 0.132 Uiso 1 1 calc R U . . . N2 N -0.2966(15) 0.3043(14) -0.3027(12) 0.075(6) Uani 1 1 d . . . . . H2A H -0.231930 0.323151 -0.310033 0.091 Uiso 1 1 calc R U . . . H2B H -0.340721 0.341482 -0.329237 0.091 Uiso 1 1 calc R U . . . C7 C -0.3216(16) 0.2999(15) -0.2237(12) 0.058(5) Uani 1 1 d . . . . . H7A H -0.319061 0.363137 -0.196813 0.070 Uiso 1 1 calc R U . . . C8 C -0.248(3) 0.222(2) -0.1990(16) 0.099(10) Uani 1 1 d . U . . . H8A H -0.181850 0.251335 -0.185699 0.119 Uiso 1 1 calc R U . . . H8B H -0.273862 0.187773 -0.156505 0.119 Uiso 1 1 calc R U . . . C9 C -0.237(2) 0.152(2) -0.2585(17) 0.089(9) Uani 1 1 d . U . . . H9A H -0.254309 0.084424 -0.243924 0.106 Uiso 1 1 calc R U . . . H9B H -0.167995 0.152911 -0.276857 0.106 Uiso 1 1 calc R U . . . C10 C -0.314(2) 0.191(2) -0.3135(13) 0.078(7) Uani 1 1 d . . . . . H10A H -0.302116 0.168506 -0.363364 0.094 Uiso 1 1 calc R U . . . C11 C -0.4169(19) 0.180(2) -0.2924(18) 0.093(9) Uani 1 1 d . . . . . H11A H -0.430302 0.110701 -0.280102 0.112 Uiso 1 1 calc R U . . . H11B H -0.464244 0.199503 -0.331918 0.112 Uiso 1 1 calc R U . . . C12 C -0.430(2) 0.244(2) -0.2285(16) 0.101(9) Uani 1 1 d . . . . . H12A H -0.441622 0.204880 -0.184863 0.122 Uiso 1 1 calc R U . . . H12B H -0.486843 0.290355 -0.236349 0.122 Uiso 1 1 calc R U . . . N1 N 0.6144(13) 0.2566(13) 0.2146(11) 0.068(5) Uani 1 1 d . . . . . H1A H 0.561108 0.215797 0.206270 0.082 Uiso 1 1 calc R U . . . H1B H 0.596672 0.318947 0.203062 0.082 Uiso 1 1 calc R U . . . C1 C 0.659(2) 0.248(3) 0.2907(14) 0.099(10) Uani 1 1 d . . . . . H1C H 0.610317 0.263461 0.328811 0.119 Uiso 1 1 calc R U . . . C2 C 0.741(3) 0.326(2) 0.281(2) 0.105(11) Uani 1 1 d . . . . . H2C H 0.712169 0.392172 0.284658 0.127 Uiso 1 1 calc R U . . . H2D H 0.796352 0.318014 0.317432 0.127 Uiso 1 1 calc R U . . . C3 C 0.778(3) 0.306(3) 0.206(2) 0.144(18) Uani 1 1 d . . . . . H3C H 0.849011 0.282870 0.207150 0.173 Uiso 1 1 calc R U . . . H3D H 0.772568 0.365467 0.175331 0.173 Uiso 1 1 calc R U . . . C4 C 0.7034(18) 0.2252(18) 0.1797(12) 0.067(6) Uani 1 1 d . . . . . H4A H 0.694467 0.221976 0.126372 0.080 Uiso 1 1 calc R U . . . C5 C 0.720(3) 0.127(2) 0.2140(15) 0.111(11) Uani 1 1 d . . . . . H5A H 0.676034 0.076742 0.190808 0.133 Uiso 1 1 calc R U . . . H5B H 0.791563 0.106102 0.210588 0.133 Uiso 1 1 calc R U . . . C6 C 0.694(3) 0.142(3) 0.2903(15) 0.103(9) Uani 1 1 d . . . . . H6A H 0.752989 0.131641 0.323098 0.123 Uiso 1 1 calc R U . . . H6B H 0.638571 0.097122 0.304072 0.123 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 0.0294(2) 0.0302(2) 0.0300(2) -0.0004(2) 0.00108(16) -0.0006(2) I1 0.0669(13) 0.0667(10) 0.0294(9) -0.0022(7) -0.0053(9) 0.0023(8) I2 0.0395(9) 0.0381(7) 0.0595(11) -0.0013(7) 0.0054(8) 0.0058(6) I3 0.0445(9) 0.0397(7) 0.0431(8) 0.0025(7) 0.0048(7) -0.0088(7) I4 0.0423(10) 0.0467(8) 0.0780(13) -0.0079(8) 0.0049(9) -0.0151(7) I5 0.0458(11) 0.0515(9) 0.0618(12) 0.0018(8) 0.0043(9) 0.0164(7) I6 0.0613(11) 0.0443(8) 0.0324(9) 0.0025(5) 0.0041(8) -0.0036(6) I7 0.0708(13) 0.0750(14) 0.0832(15) -0.0136(11) -0.0073(9) 0.0040(10) Cl1 0.0708(13) 0.0750(14) 0.0832(15) -0.0136(11) -0.0073(9) 0.0040(10) N3 0.035(9) 0.084(13) 0.094(16) -0.049(11) 0.007(9) -0.001(8) C13 0.14(3) 0.061(17) 0.15(3) 0.046(19) 0.08(2) 0.031(18) C14 0.20(4) 0.10(2) 0.064(18) 0.003(15) 0.02(2) 0.07(2) C15 0.11(2) 0.071(16) 0.09(2) -0.030(15) 0.043(17) -0.025(15) C16 0.051(13) 0.038(10) 0.091(17) 0.003(11) -0.023(13) -0.005(9) C17 0.027(10) 0.094(19) 0.10(2) -0.014(16) 0.003(11) -0.013(11) C18 0.055(17) 0.14(3) 0.14(3) -0.01(2) 0.065(18) -0.036(17) N2 0.057(11) 0.070(12) 0.099(16) 0.024(11) -0.006(10) 0.014(9) C7 0.060(12) 0.054(11) 0.060(13) -0.023(10) 0.001(10) -0.002(9) C8 0.11(2) 0.11(2) 0.077(19) 0.036(16) -0.006(16) 0.041(19) C9 0.10(2) 0.068(16) 0.10(2) -0.012(14) 0.007(16) 0.026(14) C10 0.095(19) 0.098(19) 0.043(12) -0.001(11) 0.016(12) 0.024(15) C11 0.052(14) 0.10(2) 0.13(2) -0.018(18) -0.016(14) -0.004(13) C12 0.10(2) 0.11(2) 0.09(2) -0.007(18) 0.021(17) -0.009(18) N1 0.056(10) 0.056(10) 0.092(15) 0.009(10) -0.004(9) 0.011(8) C1 0.093(19) 0.15(3) 0.057(16) -0.058(17) 0.031(14) -0.015(19) C2 0.10(2) 0.08(2) 0.14(3) -0.01(2) -0.01(2) -0.001(17) C3 0.15(4) 0.15(4) 0.13(3) 0.05(3) -0.03(3) -0.09(3) C4 0.071(14) 0.079(16) 0.053(13) 0.025(11) 0.021(11) 0.009(12) C5 0.18(3) 0.076(17) 0.077(19) -0.013(14) 0.017(19) 0.07(2) C6 0.12(2) 0.11(2) 0.072(19) 0.016(17) -0.016(17) 0.002(19) 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 I5 Pt1 I1 89.58(6) . . ? I5 Pt1 I4 90.38(7) . . ? I1 Pt1 I4 90.00(6) . . ? I5 Pt1 I2 179.54(8) . . ? I1 Pt1 I2 90.22(6) . . ? I4 Pt1 I2 89.20(5) . . ? I5 Pt1 I3 90.17(5) . . ? I1 Pt1 I3 89.78(6) . . ? I4 Pt1 I3 179.40(8) . . ? I2 Pt1 I3 90.24(6) . . ? I5 Pt1 I6 89.08(6) . . ? I1 Pt1 I6 178.65(8) . . ? I4 Pt1 I6 89.97(6) . . ? I2 Pt1 I6 91.12(6) . . ? I3 Pt1 I6 90.27(6) . . ? C16 N3 C13 92.7(18) . . ? C18 C13 N3 104(3) . . ? C18 C13 C14 116(3) . . ? N3 C13 C14 89(2) . . ? C15 C14 C13 101(2) . . ? C16 C15 C14 104(2) . . ? C17 C16 C15 115(2) . . ? C17 C16 N3 102.6(18) . . ? C15 C16 N3 100.5(19) . . ? C16 C17 C18 103.2(19) . . ? C13 C18 C17 104(2) . . ? C7 N2 C10 92.9(16) . . ? C8 C7 N2 99.6(18) . . ? C8 C7 C12 104(2) . . ? N2 C7 C12 100.7(17) . . ? C9 C8 C7 108(2) . . ? C8 C9 C10 102(2) . . ? C11 C10 C9 113(2) . . ? C11 C10 N2 102(2) . . ? C9 C10 N2 100(2) . . ? C10 C11 C12 107(2) . . ? C11 C12 C7 101(2) . . ? C4 N1 C1 95.9(18) . . ? C6 C1 N1 100.3(18) . . ? C6 C1 C2 117(3) . . ? N1 C1 C2 95(2) . . ? C3 C2 C1 104(3) . . ? C2 C3 C4 101(3) . . ? N1 C4 C5 101(2) . . ? N1 C4 C3 100(3) . . ? C5 C4 C3 115(3) . . ? C6 C5 C4 104(2) . . ? C5 C6 C1 102(2) . . ? 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 I5 2.6618(17) . ? Pt1 I1 2.669(2) . ? Pt1 I4 2.6695(17) . ? Pt1 I2 2.6887(16) . ? Pt1 I3 2.6912(16) . ? Pt1 I6 2.6915(19) . ? N3 C16 1.50(3) . ? N3 C13 1.55(3) . ? C13 C18 1.35(4) . ? C13 C14 1.66(5) . ? C14 C15 1.50(4) . ? C15 C16 1.46(4) . ? C16 C17 1.40(3) . ? C17 C18 1.55(4) . ? N2 C7 1.49(3) . ? N2 C10 1.54(3) . ? C7 C8 1.48(3) . ? C7 C12 1.60(3) . ? C8 C9 1.45(4) . ? C9 C10 1.49(3) . ? C10 C11 1.41(3) . ? C11 C12 1.47(4) . ? N1 C4 1.40(3) . ? N1 C1 1.49(3) . ? C1 C6 1.49(4) . ? C1 C2 1.50(4) . ? C2 C3 1.50(5) . ? C3 C4 1.52(4) . ? C4 C5 1.47(3) . ? C5 C6 1.47(4) . ?