#------------------------------------------------------------------------------ #$Date: 2024-12-11 01:35:54 +0200 (Wed, 11 Dec 2024) $ #$Revision: 296831 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249680.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_7249680 loop_ _publ_author_name 'Ngom, Fallou' 'Blais, Chlo\'e' 'Badiane, Insa' 'H\'enaff, Christine' 'Camara, Magatte' 'Daiguebonne, Carole' 'Guillou, Olivier' _publ_section_title ; Influence of halogens on the crystal packing of 3,4,5,6-tetra-chloro-phthalate-based lanthanide coordination compounds ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00966E _journal_year 2025 _chemical_formula_sum 'C16 H11 Cl8 O13 Y' _chemical_formula_weight 783.76 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-10-28 deposited with the CCDC. 2024-11-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.5640(6) _cell_length_b 18.5537(9) _cell_length_c 12.1650(6) _cell_measurement_reflns_used 8549 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.3864 _cell_measurement_theta_min 2.6666 _cell_volume 2610.1(2) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0549 _diffrn_reflns_av_unetI/netI 0.0409 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 29504 _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 27.492 _diffrn_reflns_theta_min 2.075 _exptl_absorpt_coefficient_mu 3.117 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6513 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.995 _exptl_crystal_description plate _exptl_crystal_F_000 1544 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.281 _refine_diff_density_min -0.305 _refine_diff_density_rms 0.066 _refine_ls_abs_structure_details ; Flack x determined using 2293 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.026(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 374 _refine_ls_number_reflns 5978 _refine_ls_number_restraints 16 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0265 _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^)+(0.0199P)^2^+0.8998P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.0529 _reflns_Friedel_coverage 0.904 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 5414 _reflns_number_total 5978 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00966e2.cif _cod_data_source_block shelx_CCDC4 _cod_database_code 7249680 _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_res_file ; TITL shelxt_a.res in Pca2(1) shelx.res created by SHELXL-2018/3 at 17:17:14 on 22-Oct-2024 CELL 0.71073 11.5640 18.5537 12.1650 90.000 90.000 90.000 ZERR 4.00 0.0006 0.0009 0.0006 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, - Y, Z SYMM 1/2 - X, Y, 1/2 + Z SFAC C H CL O Y UNIT 64 44 32 52 4 MERG 2 DFIX 0.84 0.02 O9 H9A DFIX 0.84 0.02 O9 H9B DANG 1.30 0.03 H9A H9B DFIX 0.84 0.02 O10 H10A DFIX 0.84 0.02 O10 H10B DANG 1.30 0.03 H10A H10B DFIX 0.84 0.02 O11 H11A DFIX 0.84 0.02 O11 H11B DANG 1.30 0.03 H11A H11B DFIX 0.84 0.02 O12 H12A DFIX 0.84 0.02 O12 H12B DANG 1.30 0.03 H12A H12B DFIX 0.84 0.02 O13 H13A DFIX 0.84 0.02 O13 H13B DANG 1.30 0.03 H13A H13B FMAP 2 PLAN 20 ACTA BOND LIST 4 L.S. 10 TEMP -123.00 WGHT 0.019900 0.899800 FVAR 0.25152 Y1 5 0.386793 0.567900 0.471478 11.00000 0.01007 0.00959 = 0.01123 0.00037 0.00055 -0.00017 CL1 3 0.541220 0.794079 0.422925 11.00000 0.04109 0.02268 = 0.03127 -0.00647 0.02285 -0.00673 CL2 3 0.558093 0.958090 0.471944 11.00000 0.06822 0.02056 = 0.04406 0.00055 0.03340 -0.01525 CL3 3 0.413558 1.024930 0.661592 11.00000 0.07486 0.01079 = 0.04409 -0.00249 0.02709 -0.00601 CL4 3 0.250679 0.929625 0.800775 11.00000 0.04450 0.01669 = 0.02904 -0.00366 0.01695 0.00371 CL5 3 0.542623 0.307373 0.532467 11.00000 0.01809 0.01997 = 0.01659 0.00167 -0.00646 -0.00148 CL6 3 0.494222 0.148909 0.466828 11.00000 0.02530 0.01426 = 0.03122 0.00828 -0.00234 0.00379 CL7 3 0.331148 0.114607 0.271404 11.00000 0.03459 0.01196 = 0.04575 -0.00869 -0.00828 -0.00209 CL8 3 0.213375 0.239215 0.142512 11.00000 0.04339 0.03070 = 0.03913 -0.01279 -0.02690 0.00429 O1 4 0.433411 0.661818 0.628200 11.00000 0.01977 0.01383 = 0.02003 0.00272 -0.00313 0.00204 O2 4 0.333572 0.690041 0.480553 11.00000 0.01926 0.01291 = 0.01279 -0.00114 -0.00253 -0.00041 O3 4 0.203498 0.719150 0.714469 11.00000 0.02095 0.02289 = 0.01414 0.00035 -0.00155 -0.00824 O4 4 0.280828 0.776347 0.858571 11.00000 0.03739 0.02198 = 0.01173 -0.00019 0.00170 -0.01617 AFIX 147 H4 2 0.244157 0.745222 0.894617 11.00000 -1.20000 AFIX 0 O5 4 0.314858 0.449058 0.446563 11.00000 0.01299 0.01392 = 0.02072 -0.00358 0.00434 0.00116 O6 4 0.494417 0.459796 0.390517 11.00000 0.01388 0.01242 = 0.02223 -0.00231 0.00411 -0.00119 O7 4 0.155050 0.398347 0.231588 11.00000 0.01080 0.02799 = 0.03200 0.01417 0.00218 0.00519 O8 4 0.328840 0.435757 0.179214 11.00000 0.01259 0.01653 = 0.01763 0.00477 0.00193 -0.00018 O9 4 0.453895 0.504874 0.625480 11.00000 0.01708 0.01432 = 0.01568 0.00458 -0.00262 -0.00503 AFIX 6 H9A 2 0.496969 0.528382 0.667052 11.00000 -1.20000 H9B 2 0.419996 0.470229 0.655630 11.00000 -1.20000 AFIX 0 O10 4 0.226720 0.560806 0.591031 11.00000 0.01597 0.01105 = 0.02190 0.00361 0.00550 0.00554 AFIX 6 H10A 2 0.169240 0.586235 0.585668 11.00000 -1.20000 H10B 2 0.219002 0.519305 0.621724 11.00000 -1.20000 AFIX 0 O11 4 0.221090 0.578003 0.350420 11.00000 0.01062 0.02642 = 0.01430 0.00193 -0.00158 -0.00118 AFIX 6 H11A 2 0.153476 0.571389 0.360211 11.00000 -1.20000 H11B 2 0.215315 0.586817 0.286329 11.00000 -1.20000 AFIX 0 O12 4 0.436962 0.614459 0.297977 11.00000 0.01134 0.01787 = 0.01487 0.00343 0.00275 0.00293 AFIX 6 H12A 2 0.510329 0.620148 0.282395 11.00000 -1.20000 H12B 2 0.395040 0.650727 0.273568 11.00000 -1.20000 AFIX 0 O13 4 0.583165 0.600061 0.477835 11.00000 0.01327 0.02142 = 0.01190 -0.00026 -0.00057 -0.00028 AFIX 6 H13A 2 0.600743 0.605461 0.549856 11.00000 -1.20000 H13B 2 0.632919 0.586662 0.426055 11.00000 -1.20000 AFIX 0 C1 1 0.386798 0.707393 0.569329 11.00000 0.01172 0.01233 = 0.01288 -0.00196 0.00283 -0.00195 C2 1 0.394199 0.786649 0.594801 11.00000 0.01724 0.01065 = 0.01453 0.00036 -0.00082 -0.00157 C3 1 0.462241 0.831093 0.529603 11.00000 0.02267 0.01883 = 0.01727 -0.00150 0.00545 0.00183 C4 1 0.470475 0.904363 0.550226 11.00000 0.03314 0.01635 = 0.01998 0.00271 0.00902 -0.00214 C5 1 0.406334 0.934101 0.635919 11.00000 0.03782 0.01004 = 0.02562 -0.00035 0.00712 0.00008 C6 1 0.336192 0.890056 0.701241 11.00000 0.02692 0.01250 = 0.01531 0.00075 0.00535 0.00072 C7 1 0.333142 0.816168 0.682995 11.00000 0.01419 0.01457 = 0.01153 0.00087 -0.00026 -0.00059 C8 1 0.264176 0.765876 0.753819 11.00000 0.01445 0.01208 = 0.01294 -0.00078 0.00062 0.00199 C9 1 0.404841 0.422388 0.404650 11.00000 0.01123 0.01110 = 0.01246 0.00071 0.00012 0.00183 C10 1 0.396897 0.344693 0.368706 11.00000 0.01125 0.01310 = 0.01318 0.00023 0.00434 -0.00022 C11 1 0.452373 0.289722 0.422915 11.00000 0.01317 0.01320 = 0.01360 0.00043 -0.00017 0.00087 C12 1 0.431305 0.217754 0.393994 11.00000 0.01358 0.01197 = 0.01815 0.00265 0.00169 0.00121 C13 1 0.357663 0.202523 0.307579 11.00000 0.01821 0.00859 = 0.02203 -0.00318 0.00007 -0.00142 C14 1 0.302311 0.258669 0.251854 11.00000 0.01415 0.02013 = 0.01706 -0.00447 -0.00341 -0.00123 C15 1 0.320527 0.329316 0.283012 11.00000 0.00886 0.01386 = 0.01410 0.00103 0.00311 0.00133 C16 1 0.261648 0.392217 0.226231 11.00000 0.01601 0.01423 = 0.01276 -0.00066 -0.00037 0.00251 HKLF 4 REM shelxt_a.res in Pca2(1) REM wR2 = 0.0529, GooF = S = 0.998, Restrained GooF = 1.014 for all data REM R1 = 0.0265 for 5414 Fo > 4sig(Fo) and 0.0338 for all 5978 data REM 374 parameters refined using 16 restraints END WGHT 0.0183 0.7487 REM Highest difference peak 0.281, deepest hole -0.305, 1-sigma level 0.066 Q1 1 0.3685 1.0211 0.6146 11.00000 0.05 0.28 Q2 1 0.3595 0.3312 0.3291 11.00000 0.05 0.28 Q3 1 0.4098 0.3800 0.3843 11.00000 0.05 0.27 Q4 1 0.3141 0.1058 0.1879 11.00000 0.05 0.26 Q5 1 0.1844 0.8865 0.8614 11.00000 0.05 0.25 Q6 1 0.4870 0.6325 0.4767 11.00000 0.05 0.25 Q7 1 0.5009 0.5033 0.3891 11.00000 0.05 0.25 Q8 1 0.5564 0.8113 0.2627 11.00000 0.05 0.25 Q9 1 0.4323 0.2147 0.3331 11.00000 0.05 0.24 Q10 1 0.3256 0.4495 0.5407 11.00000 0.05 0.24 Q11 1 0.5967 0.5623 0.5174 11.00000 0.05 0.24 Q12 1 0.4820 0.8666 0.5676 11.00000 0.05 0.24 Q13 1 0.2900 0.9381 0.6915 11.00000 0.05 0.24 Q14 1 0.1864 0.9151 0.7748 11.00000 0.05 0.24 Q15 1 0.3011 0.7976 0.7219 11.00000 0.05 0.24 Q16 1 0.1482 0.8408 0.6436 11.00000 0.05 0.23 Q17 1 0.2500 0.7306 0.6831 11.00000 0.05 0.23 Q18 1 0.3962 0.3013 0.5407 11.00000 0.05 0.23 Q19 1 0.5165 0.9504 0.4605 11.00000 0.05 0.22 Q20 1 0.2933 0.7603 0.9649 11.00000 0.05 0.22 ; _shelx_res_checksum 18012 _shelx_hkl_file ; -2 0 0 172.31 6.56 2 0 0 168.33 6.41 3 0 0 -1.46 1.44 -3 0 0 -1.44 1.70 3 0 0 -1.96 1.71 4 0 0 36.15 3.97 -4 0 0 42.58 4.07 4 0 0 38.29 4.06 5 0 0 0.43 2.68 -5 0 0 -0.05 2.53 5 0 0 0.07 2.65 6 0 0 267.33 12.64 6 0 0 268.85 12.19 7 0 0 0.86 3.52 7 0 0 -0.65 3.15 8 0 0 23.23 5.70 8 0 0 21.51 5.27 9 0 0 -2.54 4.90 9 0 0 0.01 4.08 10 0 0 18.83 6.33 10 0 0 11.50 5.52 10 0 0 19.74 6.67 11 0 0 1.36 5.71 11 0 0 8.20 5.58 11 0 0 -1.18 5.03 12 0 0 11.72 6.88 12 0 0 12.80 8.44 12 0 0 18.16 6.92 13 0 0 -8.30 6.97 13 0 0 2.26 7.23 13 0 0 -1.06 7.61 14 0 0 252.72 17.20 14 0 0 199.77 16.32 14 0 0 245.85 18.98 15 0 0 -5.27 8.49 1 0 -1 0.52 0.70 -1 0 -1 0.00 0.87 1 0 -1 0.92 0.86 1 0 1 0.44 0.95 -1 0 1 0.55 0.57 -1 0 1 0.25 0.57 -2 0 1 3448.46 124.15 2 0 1 3600.85 145.99 2 0 1 3458.87 145.84 2 0 -1 3293.13 119.78 3 0 1 -0.71 1.96 3 0 -1 0.04 1.92 -3 0 -1 -2.20 1.87 3 0 -1 1.60 1.49 -3 0 1 0.86 1.86 3 0 -1 1.98 1.89 4 0 -1 389.47 14.27 4 0 -1 370.69 13.32 4 0 1 451.64 16.56 -4 0 -1 381.89 14.62 4 0 -1 389.38 14.18 5 0 1 -6.04 2.40 5 0 -1 -0.58 2.90 -5 0 -1 0.37 2.94 5 0 -1 -4.34 2.43 5 0 -1 -1.33 2.02 -6 0 -1 1340.28 43.80 6 0 -1 1355.94 43.19 6 0 1 1355.20 43.79 6 0 -1 1378.59 43.60 7 0 -1 -4.01 3.35 7 0 -1 0.68 3.32 7 0 1 -1.53 3.59 7 0 1 -2.66 3.43 7 0 -1 4.18 3.15 8 0 -1 198.49 12.02 8 0 -1 205.47 11.24 8 0 1 278.46 14.43 8 0 1 265.22 14.60 8 0 -1 183.44 11.02 9 0 1 3.18 5.41 9 0 -1 3.77 4.63 9 0 -1 1.65 4.33 9 0 1 4.84 5.14 9 0 -1 -2.34 4.10 10 0 1 174.37 13.35 10 0 -1 64.29 8.21 10 0 -1 69.28 8.88 10 0 1 139.59 11.81 10 0 -1 59.11 8.85 11 0 -1 -2.59 6.30 11 0 1 1.07 5.85 11 0 1 -3.73 4.95 11 0 -1 -1.67 4.88 11 0 -1 9.62 5.96 12 0 1 443.61 23.08 12 0 -1 472.28 23.47 12 0 1 429.44 23.96 12 0 -1 489.53 25.67 12 0 -1 514.43 22.96 12 0 1 449.45 21.07 13 0 -1 -5.67 6.20 13 0 -1 -2.26 7.46 13 0 1 -0.08 5.93 13 0 1 0.98 6.13 13 0 1 3.85 7.33 13 0 -1 3.81 5.73 14 0 1 5.89 8.31 14 0 1 17.49 9.35 14 0 -1 18.01 7.42 14 0 -1 24.76 10.42 14 0 1 15.33 7.67 14 0 -1 14.62 7.99 0 0 -2 947.87 28.38 0 0 2 909.60 26.71 0 0 2 896.31 27.41 0 0 -2 925.69 27.62 -1 0 2 -0.50 0.53 -1 0 -2 -0.46 1.55 1 0 2 0.04 1.56 1 0 -2 -2.04 1.43 -1 0 2 1.67 1.39 -1 0 2 -1.35 1.60 -1 0 -2 -1.50 1.10 1 0 -2 0.44 0.57 1 0 -2 -1.03 1.23 1 0 2 -3.12 1.27 -2 0 -2 9830.29 355.22 2 0 2 9999.00 360.94 -2 0 2 9500.88 335.21 2 0 -2 9231.87 329.76 3 0 -2 -1.73 1.84 3 0 2 0.19 2.32 -3 0 -2 -0.36 2.63 -3 0 2 1.77 2.29 3 0 -2 0.00 1.07 3 0 -2 -0.77 2.11 -3 0 2 1.53 1.82 4 0 2 336.93 13.83 -4 0 -2 154.14 8.23 -4 0 2 332.94 12.77 4 0 -2 151.45 6.36 4 0 -2 161.60 8.15 5 0 2 -0.65 2.96 5 0 -2 -0.66 2.67 5 0 -2 -1.41 2.86 5 0 -2 -1.95 1.75 -5 0 -2 -1.15 3.25 -6 0 -2 126.29 9.00 6 0 2 166.24 10.26 6 0 -2 133.36 8.50 6 0 -2 130.13 7.14 6 0 -2 141.59 8.59 -7 0 -2 -1.29 3.92 7 0 -2 -1.01 2.66 7 0 -2 2.38 3.57 7 0 -2 2.76 3.61 8 0 -2 399.44 16.45 8 0 2 333.30 16.79 8 0 -2 412.42 18.20 8 0 -2 389.92 17.94 9 0 -2 0.32 4.48 9 0 -2 -1.86 4.91 9 0 -2 -7.42 3.14 9 0 2 -2.23 4.78 9 0 2 3.27 5.44 10 0 -2 187.31 13.70 10 0 -2 178.95 13.12 10 0 2 222.52 15.12 10 0 -2 160.25 11.08 10 0 2 196.05 14.29 11 0 -2 0.41 5.53 11 0 -2 8.23 5.07 11 0 -2 2.80 5.42 11 0 2 -2.31 5.64 11 0 2 1.53 6.43 12 0 2 376.76 22.11 12 0 -2 334.54 17.65 12 0 -2 339.60 19.06 12 0 -2 332.59 20.09 12 0 2 380.36 21.60 13 0 -2 4.71 6.99 13 0 -2 -1.44 6.47 13 0 2 -6.21 5.25 13 0 2 4.21 7.80 13 0 2 -3.53 6.88 13 0 -2 -10.12 4.73 14 0 2 112.30 14.38 14 0 -2 86.17 11.99 14 0 2 111.07 14.81 14 0 2 111.04 12.66 14 0 -2 108.37 14.04 0 0 -3 -0.79 2.24 0 0 3 1.74 1.56 0 0 -3 1.52 1.69 0 0 3 2.61 2.42 -1 0 3 0.49 2.41 -1 0 -3 0.00 1.96 -1 0 3 0.46 1.89 -1 0 3 0.86 1.09 -1 0 -3 -1.57 2.10 1 0 3 -1.28 2.06 1 0 -3 -0.66 1.03 1 0 3 -0.35 1.79 1 0 -3 -0.71 2.26 2 0 -3 777.45 25.47 -2 0 -3 756.76 25.21 2 0 3 706.36 23.30 -2 0 -3 768.12 24.84 2 0 3 694.62 22.77 2 0 -3 779.23 24.64 -2 0 3 695.58 22.73 3 0 -3 1.20 2.56 3 0 3 0.74 2.31 -3 0 -3 0.84 2.77 3 0 -3 -2.03 2.28 3 0 -3 0.63 0.60 -3 0 3 2.56 2.45 -4 0 3 1424.81 44.58 -4 0 3 1403.38 43.56 -4 0 -3 1492.69 46.36 4 0 -3 1392.33 45.26 4 0 3 1417.72 45.11 4 0 -3 1467.35 45.76 4 0 -3 1471.49 42.23 -5 0 -3 -4.83 3.15 5 0 -3 -3.95 2.74 5 0 -3 -0.95 1.51 5 0 3 5.94 4.01 5 0 -3 -3.32 3.19 6 0 -3 1220.77 40.57 6 0 -3 1224.36 37.30 -6 0 3 1103.08 35.96 6 0 3 1083.87 37.74 6 0 -3 1227.55 40.32 -6 0 -3 1215.06 41.27 -7 0 3 -4.12 3.05 7 0 -3 1.12 2.46 -7 0 -3 -4.56 3.85 7 0 3 -0.58 4.27 7 0 -3 -0.56 3.47 7 0 -3 1.37 3.69 8 0 -3 73.90 8.77 8 0 -3 75.48 6.38 8 0 -3 72.22 8.28 8 0 3 83.62 9.50 9 0 -3 -3.76 3.32 9 0 -3 -3.76 4.83 9 0 3 -4.82 5.08 9 0 -3 0.00 4.68 10 0 -3 519.02 23.30 10 0 3 527.88 25.11 10 0 -3 473.49 22.58 10 0 3 510.64 24.73 10 0 -3 505.90 20.27 11 0 -3 -2.36 4.31 11 0 -3 0.14 6.22 11 0 3 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23.97 10.13 -2 22 3 24.18 9.93 2 22 -3 -6.21 8.09 3 22 3 56.12 11.15 3 -22 -3 47.40 12.55 -3 22 3 74.86 13.61 -3 22 3 52.82 12.36 3 22 -3 32.29 12.69 3 -22 3 51.89 11.58 3 -22 3 37.37 9.86 4 -22 -3 18.36 11.00 -4 22 -3 30.14 12.07 -4 22 3 1.46 8.64 4 -22 3 18.02 9.20 4 22 -3 20.38 12.90 4 -22 3 25.51 11.08 -4 22 3 14.91 9.45 -5 22 -3 5.47 10.74 5 22 -3 15.83 9.76 5 -22 3 24.46 10.08 -5 22 3 32.79 11.31 -5 22 3 3.86 11.07 0 22 4 50.85 12.55 0 -22 4 48.52 12.16 0 22 4 62.11 12.47 1 22 4 59.62 12.01 1 -22 -4 54.98 12.22 -1 -22 4 58.33 11.40 1 -22 4 54.77 12.35 -1 22 4 38.51 11.64 -1 22 4 49.67 12.09 -2 22 -4 117.81 17.48 2 22 4 71.42 12.28 2 -22 -4 116.99 14.05 2 -22 -4 115.49 16.46 -2 -22 4 107.18 14.72 -2 22 4 90.02 14.37 -2 22 4 110.71 14.79 3 -22 -4 24.97 8.75 -3 22 -4 37.38 10.95 3 -22 -4 46.10 12.69 3 22 4 42.19 10.61 -3 22 4 34.22 10.89 -3 22 4 46.11 12.03 3 -22 4 25.35 11.12 3 -22 4 35.88 10.76 3 22 -4 24.38 13.19 4 22 4 53.97 11.31 4 -22 -4 78.31 13.05 -4 22 -4 71.68 14.77 4 -22 4 55.68 12.09 4 22 -4 79.01 13.14 4 -22 4 40.98 11.45 -4 22 4 46.15 11.79 0 22 5 0.39 8.33 0 -22 5 11.16 7.87 0 22 5 -3.95 8.30 0 22 -5 18.49 10.45 -1 -22 5 103.56 14.81 -1 22 -5 54.46 13.74 1 -22 -5 99.80 16.08 1 22 5 82.83 14.18 -1 22 5 109.13 15.51 1 22 -5 105.69 15.64 1 -22 5 102.53 18.55 -1 22 5 77.91 13.57 2 22 5 309.83 22.29 -2 22 -5 314.69 25.31 -2 -22 5 266.21 20.62 2 -22 -5 284.89 23.68 -2 22 5 296.74 23.36 -2 22 5 310.38 23.56 2 -22 5 328.21 24.39 2 22 -5 319.94 25.00 3 -22 -5 40.75 10.89 -3 22 -5 34.53 12.41 3 -22 5 37.72 12.08 3 22 -5 37.68 11.72 -3 22 5 30.73 10.71 0 22 -6 312.90 24.87 0 22 6 307.28 22.60 0 22 6 299.39 23.68 0 -22 6 309.53 22.40 -1 22 -6 53.45 12.91 -1 -22 6 58.16 18.57 1 22 6 26.26 10.76 -1 22 6 47.71 11.56 1 -22 6 20.41 10.73 1 22 -6 51.18 12.72 2 22 6 11.16 9.37 -2 -22 6 32.20 12.44 -2 22 -6 4.16 10.04 2 -22 -6 11.13 12.73 -2 22 6 11.99 9.79 2 -22 6 27.88 11.62 -2 22 6 3.05 9.76 2 22 -6 -13.21 8.59 0 -23 0 29.09 9.33 0 23 0 12.25 7.92 1 23 0 -8.16 9.76 -1 23 0 -2.58 7.48 1 -23 0 -3.39 7.87 1 -23 0 -4.57 7.66 2 23 0 37.28 11.93 2 -23 0 39.28 10.53 -2 23 0 57.14 10.67 -3 23 0 12.65 10.51 3 -23 0 -0.44 7.79 3 23 0 -3.18 8.35 4 23 0 153.78 18.83 -4 23 0 159.63 18.99 -4 23 0 163.58 18.54 4 -23 0 185.01 19.56 0 -23 -1 -3.97 7.67 0 -23 1 3.84 8.42 0 23 -1 3.27 9.17 0 23 1 5.90 8.04 1 23 1 46.15 12.92 1 23 1 26.65 8.68 1 -23 -1 42.63 10.92 -1 23 -1 35.29 10.04 -1 23 -1 56.29 13.68 1 23 -1 43.54 10.38 -1 23 1 37.76 10.20 1 -23 1 34.72 9.75 1 -23 1 53.46 11.34 -2 23 -1 56.89 13.52 2 23 1 34.74 11.67 -2 23 -1 78.57 12.53 2 -23 -1 91.28 14.14 2 -23 1 22.21 9.60 2 -23 1 18.94 9.40 -2 23 1 21.19 10.13 2 23 -1 57.92 13.26 -3 23 -1 36.32 11.96 -3 23 -1 20.64 9.00 3 -23 -1 47.80 12.34 3 23 1 31.48 12.23 3 23 -1 64.16 13.90 -3 23 1 47.83 11.86 3 -23 1 50.53 12.21 4 -23 -1 29.94 11.69 -4 23 -1 39.45 11.51 -4 23 -1 35.79 11.82 -4 23 1 33.43 11.31 4 -23 1 27.03 10.25 4 23 -1 20.71 11.15 -4 23 1 14.82 10.60 0 23 2 523.00 27.89 0 -23 2 566.84 28.46 0 23 -2 486.70 29.79 0 -23 -2 512.65 28.15 -1 23 -2 6.65 10.51 1 -23 -2 15.12 9.31 1 23 2 39.71 10.18 1 23 2 6.35 9.52 1 23 -2 19.50 10.87 -1 23 2 22.91 9.36 1 -23 2 20.99 10.11 -2 23 -2 -8.74 8.48 2 23 2 17.22 11.02 2 -23 -2 4.77 9.00 -2 23 2 3.90 8.97 2 -23 2 8.50 8.50 2 -23 2 6.66 8.34 2 23 -2 -18.23 7.83 3 -23 -2 17.32 10.33 -3 23 -2 28.40 11.41 3 -23 2 31.63 10.29 -3 23 2 33.37 10.76 3 -23 2 49.16 11.18 3 23 -2 24.56 11.14 4 -23 -2 224.15 20.87 -4 23 -2 203.13 21.47 4 23 -2 217.38 21.69 -4 23 2 179.44 19.43 4 -23 2 152.57 18.01 -4 23 2 174.63 22.78 0 23 3 2.86 7.88 0 -23 3 11.73 9.50 0 23 -3 -15.03 8.25 0 -23 -3 -11.35 7.99 1 -23 -3 74.49 13.34 -1 23 -3 52.62 13.57 1 23 3 100.03 15.71 1 23 3 70.01 12.63 1 -23 3 83.74 12.97 1 23 -3 63.50 14.00 -1 23 3 72.92 13.83 2 -23 -3 236.50 20.31 -2 23 -3 196.47 21.24 2 23 3 203.91 17.67 2 23 3 208.49 20.99 -2 23 3 207.91 18.67 2 -23 3 244.72 20.90 2 23 -3 181.16 19.92 -3 23 -3 8.64 9.75 3 -23 -3 13.21 10.97 -3 23 3 2.74 8.47 3 -23 3 26.44 11.20 3 23 -3 9.27 10.33 0 23 4 182.11 19.28 0 -23 4 179.94 18.12 0 23 -4 93.46 15.88 0 23 4 217.38 20.66 1 -23 -4 6.98 9.99 1 23 4 -2.98 7.83 1 23 4 2.01 9.53 -1 23 -4 -5.76 8.27 -1 23 4 -5.67 7.66 1 -23 4 23.43 11.59 1 23 -4 -0.52 9.24 2 -23 -4 85.25 15.44 -2 23 -4 92.70 16.01 2 -23 4 92.04 14.33 -2 23 4 89.46 14.52 2 23 -4 95.66 15.59 0 24 0 140.36 17.73 -1 24 0 97.95 15.52 1 24 0 109.33 16.39 0 24 1 5.50 9.91 0 24 -1 -6.09 8.68 1 -24 -1 53.16 11.95 -1 24 1 41.62 12.03 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 96694 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 Y1 Y 0.38679(3) 0.56790(2) 0.47148(3) 0.01030(8) Uani 1 1 d . . . . . Cl1 Cl 0.54122(11) 0.79408(6) 0.42293(10) 0.0317(3) Uani 1 1 d . . . . . Cl2 Cl 0.55809(12) 0.95809(6) 0.47194(13) 0.0443(3) Uani 1 1 d . . . . . Cl3 Cl 0.41356(14) 1.02493(6) 0.66159(11) 0.0432(4) Uani 1 1 d . . . . . Cl4 Cl 0.25068(11) 0.92963(6) 0.80078(10) 0.0301(3) Uani 1 1 d . . . . . Cl5 Cl 0.54262(8) 0.30737(5) 0.53247(8) 0.0182(2) Uani 1 1 d . . . . . Cl6 Cl 0.49422(8) 0.14891(5) 0.46683(11) 0.0236(2) Uani 1 1 d . . . . . Cl7 Cl 0.33115(11) 0.11461(6) 0.27140(11) 0.0308(3) Uani 1 1 d . . . . . Cl8 Cl 0.21337(12) 0.23922(7) 0.14251(11) 0.0377(3) Uani 1 1 d . . . . . O1 O 0.4334(2) 0.66182(15) 0.6282(2) 0.0179(6) Uani 1 1 d . . . . . O2 O 0.3336(2) 0.69004(13) 0.4806(2) 0.0150(5) Uani 1 1 d . . . . . O3 O 0.2035(2) 0.71915(16) 0.7145(2) 0.0193(6) Uani 1 1 d . . . . . O4 O 0.2808(3) 0.77635(16) 0.8586(2) 0.0237(7) Uani 1 1 d . . . . . H4 H 0.244157 0.745222 0.894617 0.028 Uiso 1 1 calc R U . . . O5 O 0.3149(2) 0.44906(14) 0.4466(2) 0.0159(6) Uani 1 1 d . . . . . O6 O 0.4944(2) 0.45980(14) 0.3905(2) 0.0162(6) Uani 1 1 d . . . . . O7 O 0.1550(3) 0.39835(17) 0.2316(2) 0.0236(7) Uani 1 1 d . . . . . O8 O 0.3288(2) 0.43576(15) 0.1792(2) 0.0156(6) Uani 1 1 d . . . . . O9 O 0.4539(2) 0.50487(15) 0.6255(2) 0.0157(6) Uani 1 1 d D . . . . H9A H 0.496969 0.528382 0.667052 0.019 Uiso 1 1 d DG U . . . H9B H 0.419996 0.470229 0.655630 0.019 Uiso 1 1 d DG U . . . O10 O 0.2267(3) 0.56081(16) 0.5910(3) 0.0163(7) Uani 1 1 d D . . . . H10A H 0.169240 0.586235 0.585668 0.020 Uiso 1 1 d DG U . . . H10B H 0.219002 0.519305 0.621724 0.020 Uiso 1 1 d DG U . . . O11 O 0.2211(3) 0.57800(18) 0.3504(2) 0.0171(7) Uani 1 1 d D . . . . H11A H 0.153476 0.571389 0.360211 0.021 Uiso 1 1 d DG U . . . H11B H 0.215315 0.586817 0.286329 0.021 Uiso 1 1 d DG U . . . O12 O 0.4370(2) 0.61446(15) 0.2980(2) 0.0147(6) Uani 1 1 d D . . . . H12A H 0.510329 0.620148 0.282395 0.018 Uiso 1 1 d DG U . . . H12B H 0.395040 0.650727 0.273568 0.018 Uiso 1 1 d DG U . . . O13 O 0.5832(2) 0.60006(14) 0.4778(3) 0.0155(5) Uani 1 1 d D . . . . H13A H 0.600743 0.605461 0.549856 0.019 Uiso 1 1 d DG U . . . H13B H 0.632919 0.586662 0.426055 0.019 Uiso 1 1 d DG U . . . C1 C 0.3868(3) 0.7074(2) 0.5693(3) 0.0123(8) Uani 1 1 d . . . . . C2 C 0.3942(3) 0.7866(2) 0.5948(3) 0.0141(8) Uani 1 1 d . . . . . C3 C 0.4622(4) 0.8311(2) 0.5296(3) 0.0196(9) Uani 1 1 d . . . . . C4 C 0.4705(4) 0.9044(2) 0.5502(4) 0.0232(10) Uani 1 1 d . . . . . C5 C 0.4063(4) 0.9341(2) 0.6359(4) 0.0245(10) Uani 1 1 d . . . . . C6 C 0.3362(4) 0.8901(2) 0.7012(3) 0.0182(9) Uani 1 1 d . . . . . C7 C 0.3331(3) 0.8162(2) 0.6830(3) 0.0134(8) Uani 1 1 d . . . . . C8 C 0.2642(3) 0.7659(2) 0.7538(3) 0.0132(8) Uani 1 1 d . . . . . C9 C 0.4048(3) 0.4224(2) 0.4047(3) 0.0116(8) Uani 1 1 d . . . . . C10 C 0.3969(3) 0.3447(2) 0.3687(3) 0.0125(8) Uani 1 1 d . . . . . C11 C 0.4524(3) 0.2897(2) 0.4229(3) 0.0133(8) Uani 1 1 d . . . . . C12 C 0.4313(4) 0.2178(2) 0.3940(3) 0.0146(8) Uani 1 1 d . . . . . C13 C 0.3577(4) 0.2025(2) 0.3076(3) 0.0163(8) Uani 1 1 d . . . . . C14 C 0.3023(4) 0.2587(2) 0.2519(3) 0.0171(9) Uani 1 1 d . . . . . C15 C 0.3205(3) 0.3293(2) 0.2830(3) 0.0123(8) Uani 1 1 d . . . . . C16 C 0.2616(4) 0.3922(2) 0.2262(4) 0.0143(8) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.01007(14) 0.00959(15) 0.01123(14) 0.00037(17) 0.00055(18) -0.00017(14) Cl1 0.0411(7) 0.0227(6) 0.0313(6) -0.0065(5) 0.0228(5) -0.0067(5) Cl2 0.0682(8) 0.0206(5) 0.0441(6) 0.0005(6) 0.0334(8) -0.0153(6) Cl3 0.0749(10) 0.0108(5) 0.0441(7) -0.0025(5) 0.0271(7) -0.0060(6) Cl4 0.0445(7) 0.0167(5) 0.0290(5) -0.0037(5) 0.0170(5) 0.0037(5) Cl5 0.0181(5) 0.0200(5) 0.0166(4) 0.0017(4) -0.0065(4) -0.0015(4) Cl6 0.0253(5) 0.0143(4) 0.0312(5) 0.0083(5) -0.0023(5) 0.0038(4) Cl7 0.0346(6) 0.0120(5) 0.0457(7) -0.0087(5) -0.0083(5) -0.0021(5) Cl8 0.0434(7) 0.0307(6) 0.0391(7) -0.0128(6) -0.0269(6) 0.0043(6) O1 0.0198(15) 0.0138(14) 0.0200(14) 0.0027(12) -0.0031(12) 0.0020(12) O2 0.0193(13) 0.0129(13) 0.0128(12) -0.0011(12) -0.0025(13) -0.0004(10) O3 0.0210(15) 0.0229(16) 0.0141(14) 0.0003(12) -0.0016(12) -0.0082(13) O4 0.0374(19) 0.0220(17) 0.0117(14) -0.0002(12) 0.0017(13) -0.0162(14) O5 0.0130(13) 0.0139(14) 0.0207(17) -0.0036(11) 0.0043(11) 0.0012(11) O6 0.0139(14) 0.0124(14) 0.0222(15) -0.0023(12) 0.0041(11) -0.0012(12) O7 0.0108(15) 0.0280(19) 0.0320(18) 0.0142(14) 0.0022(13) 0.0052(14) O8 0.0126(14) 0.0165(15) 0.0176(14) 0.0048(12) 0.0019(12) -0.0002(12) O9 0.0171(15) 0.0143(15) 0.0157(14) 0.0046(11) -0.0026(12) -0.0050(12) O10 0.0160(16) 0.0110(15) 0.0219(15) 0.0036(12) 0.0055(13) 0.0055(12) O11 0.0106(15) 0.0264(18) 0.0143(15) 0.0019(13) -0.0016(12) -0.0012(14) O12 0.0113(14) 0.0179(15) 0.0149(13) 0.0034(12) 0.0027(12) 0.0029(12) O13 0.0133(13) 0.0214(14) 0.0119(12) -0.0003(14) -0.0006(14) -0.0003(10) C1 0.0117(18) 0.0123(18) 0.0129(18) -0.0020(14) 0.0028(16) -0.0020(16) C2 0.017(2) 0.0106(19) 0.0145(19) 0.0004(15) -0.0008(16) -0.0016(16) C3 0.023(2) 0.019(2) 0.0173(19) -0.0015(17) 0.0055(18) 0.0018(18) C4 0.033(3) 0.016(2) 0.020(2) 0.0027(18) 0.009(2) -0.002(2) C5 0.038(3) 0.010(2) 0.026(2) -0.0004(18) 0.007(2) 0.0001(19) C6 0.027(2) 0.012(2) 0.0153(19) 0.0008(16) 0.0054(18) 0.0007(18) C7 0.014(2) 0.0146(19) 0.0115(18) 0.0009(15) -0.0003(16) -0.0006(17) C8 0.014(2) 0.0121(19) 0.0129(19) -0.0008(15) 0.0006(16) 0.0020(16) C9 0.0112(19) 0.0111(19) 0.0125(18) 0.0007(15) 0.0001(15) 0.0018(16) C10 0.0112(19) 0.0131(19) 0.0132(18) 0.0002(15) 0.0043(15) -0.0002(15) C11 0.013(2) 0.0132(19) 0.0136(17) 0.0004(15) -0.0002(16) 0.0009(16) C12 0.0136(19) 0.0120(19) 0.0182(19) 0.0027(15) 0.0017(16) 0.0012(16) C13 0.018(2) 0.0086(19) 0.022(2) -0.0032(16) 0.0001(17) -0.0014(16) C14 0.014(2) 0.020(2) 0.017(2) -0.0045(17) -0.0034(17) -0.0012(17) C15 0.0089(18) 0.0139(19) 0.0141(19) 0.0010(16) 0.0031(15) 0.0013(16) C16 0.016(2) 0.0142(18) 0.0128(17) -0.0007(18) -0.0004(15) 0.0025(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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 O9 Y1 O13 77.30(10) . . ? O9 Y1 O2 122.06(10) . . ? O13 Y1 O2 90.38(9) . . ? O9 Y1 O12 145.04(10) . . ? O13 Y1 O12 72.42(10) . . ? O2 Y1 O12 75.69(10) . . ? O9 Y1 O10 74.85(10) . . ? O13 Y1 O10 138.83(11) . . ? O2 Y1 O10 79.59(10) . . ? O12 Y1 O10 140.11(10) . . ? O9 Y1 O5 75.79(10) . . ? O13 Y1 O5 125.33(9) . . ? O2 Y1 O5 143.99(9) . . ? O12 Y1 O5 108.21(10) . . ? O10 Y1 O5 75.64(10) . . ? O9 Y1 O11 141.90(10) . . ? O13 Y1 O11 139.86(10) . . ? O2 Y1 O11 75.35(10) . . ? O12 Y1 O11 67.76(10) . . ? O10 Y1 O11 76.02(9) . . ? O5 Y1 O11 73.59(10) . . ? O9 Y1 O6 75.83(10) . . ? O13 Y1 O6 75.02(9) . . ? O2 Y1 O6 154.34(9) . . ? O12 Y1 O6 79.78(9) . . ? O10 Y1 O6 125.15(10) . . ? O5 Y1 O6 52.66(9) . . ? O11 Y1 O6 102.20(10) . . ? O9 Y1 O1 71.57(9) . . ? O13 Y1 O1 67.11(10) . . ? O2 Y1 O1 51.90(9) . . ? O12 Y1 O1 110.81(10) . . ? O10 Y1 O1 75.61(10) . . ? O5 Y1 O1 140.95(9) . . ? O11 Y1 O1 123.33(10) . . ? O6 Y1 O1 134.16(9) . . ? O9 Y1 C9 74.25(10) . . ? O13 Y1 C9 100.41(10) . . ? O2 Y1 C9 162.43(10) . . ? O12 Y1 C9 94.27(10) . . ? O10 Y1 C9 100.49(11) . . ? O5 Y1 C9 26.24(10) . . ? O11 Y1 C9 87.56(11) . . ? O6 Y1 C9 26.43(10) . . ? O1 Y1 C9 145.42(9) . . ? O9 Y1 C1 96.86(11) . . ? O13 Y1 C1 75.85(10) . . ? O2 Y1 C1 26.44(10) . . ? O12 Y1 C1 92.36(10) . . ? O10 Y1 C1 78.05(11) . . ? O5 Y1 C1 153.69(10) . . ? O11 Y1 C1 100.58(11) . . ? O6 Y1 C1 150.85(10) . . ? O1 Y1 C1 25.59(10) . . ? C9 Y1 C1 171.01(11) . . ? C1 O1 Y1 86.8(2) . . ? C1 O2 Y1 99.0(2) . . ? C9 O5 Y1 97.3(2) . . ? C9 O6 Y1 88.8(2) . . ? O1 C1 O2 121.8(4) . . ? O1 C1 C2 121.7(3) . . ? O2 C1 C2 116.4(3) . . ? O1 C1 Y1 67.6(2) . . ? O2 C1 Y1 54.60(19) . . ? C2 C1 Y1 166.8(3) . . ? C3 C2 C7 119.5(4) . . ? C3 C2 C1 119.7(3) . . ? C7 C2 C1 120.8(3) . . ? C2 C3 C4 121.2(4) . . ? C2 C3 Cl1 119.5(3) . . ? C4 C3 Cl1 119.3(3) . . ? C3 C4 C5 119.2(4) . . ? C3 C4 Cl2 120.8(3) . . ? C5 C4 Cl2 120.1(3) . . ? C4 C5 C6 120.2(4) . . ? C4 C5 Cl3 119.9(3) . . ? C6 C5 Cl3 119.9(3) . . ? C7 C6 C5 120.0(4) . . ? C7 C6 Cl4 121.1(3) . . ? C5 C6 Cl4 118.8(3) . . ? C6 C7 C2 119.8(4) . . ? C6 C7 C8 122.4(4) . . ? C2 C7 C8 117.8(4) . . ? O3 C8 O4 125.3(4) . . ? O3 C8 C7 121.7(3) . . ? O4 C8 C7 113.0(3) . . ? O6 C9 O5 121.2(3) . . ? O6 C9 C10 122.5(3) . . ? O5 C9 C10 116.2(3) . . ? O6 C9 Y1 64.8(2) . . ? O5 C9 Y1 56.47(19) . . ? C10 C9 Y1 172.3(3) . . ? C11 C10 C15 120.2(4) . . ? C11 C10 C9 122.8(4) . . ? C15 C10 C9 116.8(3) . . ? C10 C11 C12 120.4(4) . . ? C10 C11 Cl5 120.8(3) . . ? C12 C11 Cl5 118.7(3) . . ? C13 C12 C11 119.5(4) . . ? C13 C12 Cl6 120.1(3) . . ? C11 C12 Cl6 120.4(3) . . ? C12 C13 C14 119.9(4) . . ? C12 C13 Cl7 119.9(3) . . ? C14 C13 Cl7 120.1(3) . . ? C15 C14 C13 120.3(4) . . ? C15 C14 Cl8 120.2(3) . . ? C13 C14 Cl8 119.5(3) . . ? C14 C15 C10 119.7(4) . . ? C14 C15 C16 122.5(4) . . ? C10 C15 C16 117.8(3) . . ? O7 C16 O8 125.4(4) . . ? O7 C16 C15 119.5(4) . . ? O8 C16 C15 115.1(4) . . ? 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 Y1 O9 2.341(3) . ? Y1 O13 2.349(2) . ? Y1 O2 2.351(2) . ? Y1 O12 2.353(3) . ? Y1 O10 2.358(3) . ? Y1 O5 2.376(3) . ? Y1 O11 2.424(3) . ? Y1 O6 2.558(3) . ? Y1 O1 2.639(3) . ? Y1 C9 2.827(4) . ? Y1 C1 2.849(4) . ? Cl1 C3 1.729(4) . ? Cl2 C4 1.711(4) . ? Cl3 C5 1.716(4) . ? Cl4 C6 1.727(4) . ? Cl5 C11 1.724(4) . ? Cl6 C12 1.716(4) . ? Cl7 C13 1.717(4) . ? Cl8 C14 1.720(4) . ? O1 C1 1.232(5) . ? O2 C1 1.284(5) . ? O3 C8 1.214(5) . ? O4 C8 1.303(4) . ? O5 C9 1.260(4) . ? O6 C9 1.259(5) . ? O7 C16 1.240(5) . ? O8 C16 1.258(5) . ? C1 C2 1.505(5) . ? C2 C3 1.389(6) . ? C2 C7 1.396(5) . ? C3 C4 1.386(6) . ? C4 C5 1.393(6) . ? C5 C6 1.399(6) . ? C6 C7 1.389(6) . ? C7 C8 1.500(5) . ? C9 C10 1.509(5) . ? C10 C11 1.374(5) . ? C10 C15 1.396(5) . ? C11 C12 1.402(5) . ? C12 C13 1.382(6) . ? C13 C14 1.398(6) . ? C14 C15 1.381(6) . ? C15 C16 1.517(5) . ?