#------------------------------------------------------------------------------ #$Date: 2021-06-26 03:30:45 +0300 (Sat, 26 Jun 2021) $ #$Revision: 266703 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518839.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_4518839 loop_ _publ_author_name 'Barman, Debasish' 'Gopikrishna, Peddaboodi' 'Iyer, Parameswar Krishnan' _publ_section_title ; Stimuli-Responsive Trimorphs and Charge-Transfer Complexes of a Twisted Molecular Donor. ; _journal_name_full 'Langmuir : the ACS journal of surfaces and colloids' _journal_paper_doi 10.1021/acs.langmuir.1c01172 _journal_year 2021 _chemical_formula_sum 'C23 H11 Cl4 O2' _chemical_formula_weight 461.12 _chemical_melting_point 523 _chemical_name_systematic DBFTCQ _chemical_properties_physical Heat-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-06-21 deposited with the CCDC. 2019-07-02 downloaded from the CCDC. ; _cell_angle_alpha 94.027(9) _cell_angle_beta 99.706(7) _cell_angle_gamma 91.048(7) _cell_formula_units_Z 2 _cell_length_a 7.3722(5) _cell_length_b 9.0690(10) _cell_length_c 14.8974(14) _cell_measurement_reflns_used 1905 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.685 _cell_measurement_theta_min 2.273 _cell_volume 978.88(16) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.870 _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_unetI/netI 0.0743 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.870 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 7468 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.870 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.732 _diffrn_reflns_theta_min 2.252 _exptl_absorpt_coefficient_mu 0.623 _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.564 _exptl_crystal_description sheet _exptl_crystal_F_000 466 _exptl_crystal_preparation Mechanochromism _exptl_crystal_recrystallization_method 'Vapour deposition' _refine_diff_density_max 0.406 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 4404 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.1182 _refine_ls_R_factor_gt 0.0637 _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^)+(0.0626P)^2^+0.0221P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1385 _refine_ls_wR_factor_ref 0.1753 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2520 _reflns_number_total 4404 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file la1c01172_si_011.cif _cod_data_source_block TAHTCQ _cod_database_code 4518839 _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 exp_6052_a.res in P-1 exp_6052.res created by SHELXL-2018/3 at 12:23:24 on 09-Feb-2019 REM Old TITL exp_6052 in P-1 REM SHELXT solution in P-1: R1 0.203, Rweak 0.015, Alpha 0.039 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C23 O2 Cl4 CELL 0.71073 7.3722 9.069 14.8974 94.027 99.706 91.048 ZERR 2 0.0005 0.001 0.0014 0.009 0.007 0.007 LATT 1 SFAC C H Cl O UNIT 46 22 8 4 L.S. 4 BOND LIST 6 fmap 2 ACTA REM REM REM WGHT 0.062600 0.022100 FVAR 0.37678 CL9 3 0.779384 0.881695 0.906206 11.00000 0.05781 0.06099 = 0.07704 -0.02363 0.00915 -0.00795 CL8 3 0.619562 0.924485 0.698550 11.00000 0.06439 0.05383 = 0.08547 0.02348 0.02276 0.00569 CL10 3 0.382111 0.351688 0.652433 11.00000 0.05601 0.06598 = 0.07501 -0.02304 -0.00488 -0.00434 CL7 3 0.532960 0.313717 0.861388 11.00000 0.07405 0.05999 = 0.08342 0.02334 0.01277 -0.01052 O11 4 0.458781 0.649225 0.603675 11.00000 0.07985 0.08145 = 0.04746 0.01188 0.00160 0.02173 O12 4 0.717942 0.582067 0.951680 11.00000 0.08343 0.07998 = 0.04241 0.00692 -0.00516 0.00140 C14 1 -0.036017 0.525495 0.684267 11.00000 0.03455 0.03458 = 0.03762 0.00397 0.01103 0.00519 C16 1 0.104235 0.755561 0.742262 11.00000 0.03316 0.03412 = 0.03704 0.00125 0.00988 0.00501 C13 1 0.042619 0.514013 0.776257 11.00000 0.03522 0.03783 = 0.03661 0.00459 0.00885 0.00550 C21 1 0.128760 0.658157 0.812149 11.00000 0.03486 0.03925 = 0.03903 0.00284 0.00919 0.00667 C15 1 -0.001159 0.676773 0.658214 11.00000 0.03336 0.03600 = 0.03645 0.00351 0.00594 0.00368 C27 1 -0.030452 0.865439 0.538975 11.00000 0.05089 0.04018 = 0.02683 0.00217 0.00548 0.00221 C20 1 0.220420 0.702103 0.899449 11.00000 0.04643 0.04142 = 0.03645 0.00516 0.00366 0.00411 AFIX 43 H20 2 0.238677 0.635484 0.944591 11.00000 -1.20000 AFIX 0 C28 1 0.146728 0.927466 0.544826 11.00000 0.04031 0.04281 = 0.03870 0.00880 0.00286 0.00905 AFIX 43 H28 2 0.246950 0.878667 0.574346 11.00000 -1.20000 AFIX 0 C25 1 0.028551 0.382289 0.817178 11.00000 0.05063 0.03788 = 0.04442 0.01193 0.00964 0.00760 AFIX 43 H25 2 0.077530 0.375499 0.878449 11.00000 -1.20000 AFIX 0 C1 1 0.558801 0.474084 0.811834 11.00000 0.03873 0.04066 = 0.05488 0.00534 0.01337 0.00212 C22 1 -0.123547 0.403560 0.633024 11.00000 0.04676 0.03947 = 0.04305 -0.00004 0.00978 0.00365 AFIX 43 H22 2 -0.174695 0.409799 0.571975 11.00000 -1.20000 AFIX 0 C3 1 0.672484 0.741236 0.833115 11.00000 0.04046 0.04228 = 0.04210 -0.00727 0.01188 -0.00071 C26 1 -0.065187 0.724071 0.575914 11.00000 0.04418 0.03913 = 0.04289 0.00422 0.00717 0.00190 AFIX 43 H26 2 -0.143104 0.657367 0.536459 11.00000 -1.20000 AFIX 0 C17 1 0.165104 0.902267 0.763327 11.00000 0.04691 0.03740 = 0.04114 0.00242 0.00981 0.00290 AFIX 43 H17 2 0.146517 0.970060 0.718879 11.00000 -1.20000 AFIX 0 C5 1 0.514683 0.635169 0.683008 11.00000 0.03745 0.05437 = 0.04077 0.00467 0.00730 0.01487 C29 1 0.176153 1.058607 0.508041 11.00000 0.04417 0.04386 = 0.03480 0.00632 0.00208 0.00305 AFIX 43 H29 2 0.295467 1.097858 0.514491 11.00000 -1.20000 AFIX 0 C4 1 0.605804 0.759755 0.745614 11.00000 0.03938 0.03869 = 0.05357 0.00397 0.01499 0.00734 C2 1 0.655815 0.597521 0.873499 11.00000 0.04042 0.05064 = 0.04217 -0.00024 0.00604 0.00437 C18 1 0.253303 0.946303 0.850761 11.00000 0.05107 0.03529 = 0.04924 -0.00654 0.00752 -0.00436 AFIX 43 H18 2 0.292833 1.044450 0.864852 11.00000 -1.20000 AFIX 0 C6 1 0.494092 0.491270 0.723887 11.00000 0.03618 0.04617 = 0.04799 -0.00683 0.00267 0.00319 C23 1 -0.133874 0.271811 0.674090 11.00000 0.05919 0.03253 = 0.05658 -0.00204 0.01758 -0.00557 AFIX 43 H23 2 -0.191662 0.189195 0.639808 11.00000 -1.20000 AFIX 0 C19 1 0.283777 0.847092 0.917591 11.00000 0.04760 0.05173 = 0.04103 -0.00412 0.00279 -0.00065 AFIX 43 H19 2 0.347539 0.878277 0.975305 11.00000 -1.20000 AFIX 0 C24 1 -0.060176 0.260775 0.764764 11.00000 0.05846 0.03539 = 0.05607 0.01206 0.01611 0.00339 AFIX 43 H24 2 -0.069914 0.171503 0.790981 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_6052_a.res in P-1 REM wR2 = 0.1753, GooF = S = 1.052, Restrained GooF = 1.052 for all data REM R1 = 0.0637 for 2520 Fo > 4sig(Fo) and 0.1182 for all 4404 data REM 262 parameters refined using 0 restraints END WGHT 0.0626 0.0221 REM Highest difference peak 0.406, deepest hole -0.299, 1-sigma level 0.068 Q1 1 0.4939 0.3022 0.7910 11.00000 0.05 0.41 Q2 1 0.4001 0.3901 0.5959 11.00000 0.05 0.32 Q3 1 0.6463 0.9349 0.7847 11.00000 0.05 0.29 Q4 1 0.7716 0.7241 0.9544 11.00000 0.05 0.27 Q5 1 0.0346 0.7349 0.6993 11.00000 0.05 0.27 Q6 1 0.6416 0.5353 0.8352 11.00000 0.05 0.27 Q7 1 0.7541 0.8255 0.9615 11.00000 0.05 0.26 Q8 1 0.4703 0.6383 0.6795 11.00000 0.05 0.26 Q9 1 0.4124 0.5121 0.6056 11.00000 0.05 0.26 Q10 1 0.5730 0.9311 0.6009 11.00000 0.05 0.25 Q11 1 0.7664 1.0422 0.8592 11.00000 0.05 0.25 Q12 1 0.1246 0.8284 0.7360 11.00000 0.05 0.25 Q13 1 -0.0099 0.7024 0.6050 11.00000 0.05 0.24 Q14 1 0.0371 0.5834 0.8212 11.00000 0.05 0.23 Q15 1 0.1589 0.6754 0.8542 11.00000 0.05 0.23 Q16 1 0.4961 0.3023 0.9427 11.00000 0.05 0.22 Q17 1 0.7995 0.4992 1.0145 11.00000 0.05 0.22 Q18 1 0.2384 0.9028 0.8160 11.00000 0.05 0.21 Q19 1 0.6088 0.5227 0.9232 11.00000 0.05 0.21 Q20 1 0.2579 0.9407 0.9993 11.00000 0.05 0.21 ; _shelx_res_checksum 34027 _shelx_hkl_file ; 0 0 -2 967.46 7.61 0 0 2 967.15 7.20 0 0 3 6.80 0.76 0 0 -3 5.99 0.74 0 0 -4 321.21 6.34 0 0 4 331.88 5.74 0 0 -5 376.84 7.72 0 0 5 363.12 6.62 0 0 6 19.83 1.89 0 0 -6 22.45 2.09 0 0 -7 7.56 1.41 0 0 7 6.88 1.23 0 0 -8 4.99 1.19 0 0 8 4.42 1.10 0 0 -9 20.96 2.52 0 0 9 15.91 2.11 0 0 -10 5.16 1.41 0 0 -11 1.02 0.52 0 0 -12 7.63 1.83 0 0 -13 1.67 1.00 0 0 -14 6.72 1.83 0 0 -15 1.18 0.97 0 0 -16 0.84 0.83 0 0 -17 1.03 0.89 0 0 -17 -0.90 0.86 0 0 -18 1.16 1.26 0 1 -18 4.45 1.61 0 1 -17 4.35 1.63 0 1 -16 0.98 0.82 0 1 -15 20.30 3.13 0 1 -14 10.86 2.24 0 1 -13 109.53 6.74 0 1 -12 5.99 1.59 0 1 -11 14.09 2.30 0 1 -10 0.00 0.41 0 1 -9 80.33 4.75 0 1 -8 3.11 0.89 0 1 -7 -0.02 0.30 0 1 -6 239.06 6.64 0 1 -5 18.87 1.70 0 -1 5 17.18 1.46 0 -1 4 366.50 6.09 0 1 -4 360.83 6.55 0 -1 3 0.20 0.20 0 1 -3 -0.09 0.14 0 -1 2 459.69 5.46 0 1 -2 438.95 5.37 0 1 -1 197.61 3.18 0 1 0 225.46 4.47 0 -1 0 197.03 4.43 0 -1 -1 401.52 4.94 0 1 1 399.36 6.64 0 1 1 407.66 4.67 0 -1 -1 386.35 6.59 0 1 2 114.86 4.03 0 -1 -2 108.51 3.00 0 -1 -2 112.48 4.17 0 1 2 114.08 2.87 0 -1 -3 441.66 7.04 0 1 3 454.34 6.28 0 -1 -3 464.55 9.49 0 1 3 448.78 8.66 0 -1 -3 428.58 7.21 0 1 4 76.47 3.89 0 -1 -4 76.22 4.11 0 -1 -4 78.71 2.95 0 1 4 74.59 2.84 0 -1 -4 73.47 3.23 0 -1 -5 1550.99 16.49 0 1 6 5.77 1.05 0 -1 -6 6.16 1.19 0 1 7 71.13 3.88 0 -1 -7 80.18 4.50 0 -1 -8 0.54 0.60 0 1 8 0.46 0.50 0 1 9 78.30 4.57 0 -1 -9 104.36 5.80 0 -1 -10 67.42 4.95 0 1 10 51.87 3.87 0 -1 -11 3.17 1.20 0 -1 -12 1.83 1.02 0 -1 -13 0.00 0.46 0 -1 -14 8.18 2.26 0 -1 -14 5.60 1.74 0 -1 -15 -0.08 0.61 0 -1 -16 0.66 0.72 0 -1 -17 0.45 0.87 0 -1 -18 0.53 0.77 0 2 -18 4.85 1.71 0 2 -17 0.64 0.73 0 2 -16 0.90 0.82 0 2 -15 0.53 0.70 0 2 -14 35.35 3.93 0 2 -13 1.50 0.97 0 2 -12 11.27 2.03 0 2 -11 9.29 1.77 0 2 -10 9.60 1.76 0 2 -9 1.27 0.75 0 2 -8 205.56 7.21 0 2 -7 0.67 0.49 0 2 -6 54.17 3.19 0 -2 5 95.55 3.67 0 2 -5 94.51 3.83 0 2 -4 315.03 6.41 0 -2 4 299.48 6.06 0 -2 3 55.14 2.46 0 2 -3 53.48 2.52 0 2 -2 49.47 2.32 0 2 -1 564.05 7.44 0 2 -1 533.78 6.67 0 -2 1 534.29 7.27 0 -2 0 36.53 1.89 0 -2 0 32.42 2.56 0 2 0 34.63 2.43 0 -2 0 32.93 1.47 0 2 0 34.33 1.67 0 2 0 30.31 1.57 0 2 1 799.58 8.02 0 2 1 824.32 12.28 0 -2 -1 797.01 12.73 0 -2 -1 789.52 8.87 0 2 2 3.52 0.62 0 2 2 4.54 1.02 0 -2 -2 2.86 0.87 0 -2 -2 3.91 0.76 0 2 3 13.43 1.30 0 2 3 15.57 1.36 0 -2 -3 13.28 1.41 0 -2 -3 12.55 1.86 0 2 3 13.62 1.82 0 -2 -4 30.87 3.10 0 2 4 28.86 2.78 0 2 4 30.40 2.00 0 -2 -4 27.60 2.22 0 -2 -5 0.34 0.54 0 -2 -5 0.57 0.55 0 -2 -5 0.40 0.84 0 -2 -6 168.68 5.44 0 -2 -6 164.81 6.41 0 -2 -6 163.77 7.96 0 -2 -7 0.77 0.50 0 -2 -7 1.04 0.40 0 -2 -7 1.55 0.70 0 -2 -8 25.28 2.97 0 -2 -9 37.50 3.81 0 -2 -10 79.74 5.79 0 -2 -11 4.06 1.33 0 -2 -12 79.01 6.33 0 -2 -13 6.85 2.06 0 -2 -14 8.64 2.31 0 -2 -15 17.34 3.35 0 -2 -16 1.35 1.04 0 -2 -17 -0.38 0.93 0 3 -19 6.02 1.98 0 3 -18 1.11 0.85 0 3 -17 -0.55 0.70 0 3 -16 2.07 1.17 0 3 -15 0.42 0.71 0 3 -14 21.16 3.05 0 3 -13 39.25 4.00 0 3 -12 59.26 4.70 0 3 -11 -0.46 0.77 0 3 -10 8.45 1.66 0 3 -9 9.32 1.68 0 3 -8 8.63 1.52 0 3 -7 83.38 4.33 0 3 -6 17.54 1.88 0 3 -5 50.46 3.05 0 -3 5 43.62 2.68 0 3 -4 37.40 2.54 0 -3 4 34.46 2.30 0 3 -3 40.80 2.57 0 3 -2 9.67 1.37 0 3 -2 10.26 1.12 0 -3 1 47.45 2.66 0 3 -1 45.67 2.33 0 3 -1 43.40 2.53 0 3 0 351.23 6.24 0 -3 0 348.87 7.00 0 -3 0 362.29 10.37 0 -3 0 338.67 5.63 0 3 1 489.76 11.30 0 -3 -1 470.72 11.98 0 3 1 472.18 7.07 0 -3 -1 465.08 8.30 0 3 2 125.19 5.77 0 3 2 131.13 3.98 0 -3 -2 119.36 6.16 0 -3 -2 131.55 4.82 0 3 3 8.73 1.10 0 -3 -3 10.11 1.42 0 -3 -3 8.42 1.72 0 -3 -4 1061.18 15.30 0 -3 -4 1039.24 19.83 0 -3 -5 1.12 0.61 0 -3 -5 2.20 1.31 0 -3 -6 673.76 17.41 0 -3 -6 651.91 13.52 0 -3 -7 0.54 0.89 0 -3 -7 0.64 0.54 0 -3 -7 2.54 0.97 0 -3 -8 31.72 2.60 0 -3 -8 31.38 4.13 0 -3 -8 32.93 3.49 0 -3 -9 18.53 2.80 0 -3 -9 19.06 1.92 0 -3 -10 106.24 6.95 0 -3 -11 58.48 5.44 0 -3 -12 44.45 4.94 0 -3 -13 8.45 2.25 0 -3 -14 2.96 1.53 0 -3 -15 8.80 2.53 0 -3 -16 0.56 0.86 0 -3 -17 6.14 2.11 0 4 -18 2.32 1.16 0 4 -17 3.93 1.47 0 4 -16 0.65 0.61 0 4 -15 0.91 0.78 0 4 -14 27.01 3.43 0 4 -13 1.16 0.88 0 4 -12 36.75 3.79 0 4 -11 -0.21 0.40 0 4 -10 38.06 3.57 0 4 -9 134.89 6.38 0 4 -8 10.51 1.74 0 4 -7 65.91 4.01 0 4 -6 14.59 1.85 0 4 -5 63.83 3.74 0 4 -4 157.20 5.70 0 4 -3 71.76 3.77 0 4 -3 76.78 4.59 0 4 -3 76.77 3.45 0 4 -2 526.46 10.90 0 4 -2 556.01 8.82 0 4 -1 32.23 2.20 0 -4 1 29.36 2.51 0 -4 1 30.19 3.77 0 4 0 184.28 5.83 0 4 0 208.07 5.41 0 -4 0 199.95 8.94 0 -4 0 201.19 6.16 0 -4 -1 52.50 2.48 0 -4 -1 48.42 4.49 0 4 1 46.02 2.68 0 -4 -1 49.27 3.09 0 4 1 49.72 2.57 0 -4 -1 44.22 1.33 0 4 2 17.13 1.56 0 -4 -2 16.72 1.89 0 -4 -2 16.57 1.38 0 -4 -2 17.30 2.75 0 -4 -3 1.39 0.44 0 -4 -3 1.63 0.60 0 -4 -3 0.87 0.86 0 -4 -4 357.57 9.81 0 -4 -4 342.66 7.05 0 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10.02 2.62 -7 -3 3 9.42 2.59 7 3 -2 1.44 1.07 -7 -3 2 3.72 1.54 -7 -3 1 0.88 0.81 -7 -3 0 1.92 1.16 7 3 0 0.70 0.70 7 3 1 0.71 0.86 -7 -3 -1 1.52 1.11 -7 -3 -2 1.00 1.14 7 3 2 1.82 1.07 7 3 3 1.34 1.16 -7 -3 -3 1.53 1.24 -7 -3 -4 1.22 1.20 7 3 4 1.75 1.11 -7 -3 -5 -0.16 0.84 7 3 5 1.14 0.95 -7 -3 -6 3.00 1.47 -7 -3 -7 0.65 1.28 -7 -3 -8 0.88 1.02 -7 -3 -9 5.14 2.10 7 4 -12 0.98 1.25 7 4 -11 4.63 1.92 7 4 -10 0.29 0.81 7 4 -9 7.11 2.28 7 4 -8 -1.32 1.31 7 4 -7 3.91 1.74 7 4 -6 9.76 2.76 7 4 -5 39.11 5.56 7 4 -4 45.33 5.89 7 4 -3 7.72 2.56 -7 -4 3 5.17 1.98 -7 -4 2 -1.00 1.48 -7 -4 1 2.97 1.50 7 4 -1 2.53 1.24 -7 -4 0 9.42 2.61 7 4 0 11.41 2.33 -7 -4 -1 0.70 0.72 7 4 1 2.24 1.28 -7 -4 -2 3.94 1.74 7 4 2 3.89 1.30 -7 -4 -3 10.52 2.81 7 4 3 6.52 1.70 -7 -4 -4 4.41 2.15 7 4 4 3.17 1.36 -7 -4 -5 6.16 2.33 -7 -4 -6 0.08 0.69 -7 -4 -7 1.04 1.63 7 5 -11 7.19 2.47 7 5 -10 13.16 3.15 7 5 -9 1.78 1.24 7 5 -8 6.05 2.29 7 5 -7 3.72 1.72 7 5 -6 15.66 3.47 7 5 -5 8.06 2.68 7 5 -4 12.16 3.18 7 5 -3 2.24 1.40 -7 -5 3 2.13 1.63 -7 -5 2 1.90 1.29 7 5 -2 -0.51 0.71 -7 -5 1 -1.22 1.34 7 5 -1 0.10 0.54 7 5 0 -1.69 1.24 -7 -5 0 0.81 0.74 -7 -5 -1 11.01 2.97 7 5 1 8.40 1.97 7 5 2 0.27 0.50 -7 -5 -2 1.33 1.40 7 5 3 2.05 1.11 -7 -5 -3 -0.65 0.99 -7 -5 -4 1.53 1.12 7 5 4 1.56 0.99 -7 -5 -5 10.29 2.91 -7 -5 -6 5.60 2.30 7 6 -9 1.80 1.32 7 6 -8 14.89 3.55 7 6 -7 0.35 1.06 7 6 -6 3.04 1.72 7 6 -5 4.14 2.07 7 6 -4 2.81 1.53 7 6 -3 14.57 3.49 -7 -6 3 16.83 3.64 7 6 -3 11.41 2.34 -7 -6 2 -0.88 1.00 7 6 -2 -0.25 0.49 7 6 -1 0.16 0.55 -7 -6 1 1.63 0.82 -7 -6 0 -1.08 1.48 7 6 0 0.22 0.71 7 6 1 12.74 2.28 -7 -6 -1 15.17 3.59 7 6 2 -1.02 0.53 -7 -6 -2 -0.57 1.03 -7 -6 -3 1.37 0.76 7 6 3 2.15 1.02 7 7 -6 -0.59 0.65 7 7 -5 -1.58 1.72 7 7 -4 -2.09 1.79 7 7 -3 5.96 2.17 -7 -7 3 4.57 1.93 -7 -7 2 -0.31 0.86 -7 -7 1 2.36 1.33 8 -7 0 -0.20 0.82 8 -7 1 -1.83 1.48 8 -6 -1 -0.06 0.69 8 -6 0 0.35 0.66 8 -6 1 0.61 0.71 8 -6 2 0.16 0.69 8 -6 2 -1.44 1.30 8 -6 3 4.43 1.55 8 -6 3 5.82 2.42 8 -6 4 2.19 1.02 8 -6 4 -3.02 1.72 8 -5 -6 -0.26 0.99 8 -5 -5 -1.19 2.06 8 -5 -4 3.08 2.09 8 -5 -3 -0.17 0.92 8 -5 -2 -0.93 1.41 8 -5 -1 -1.23 1.05 8 -5 -1 -4.55 2.26 8 -5 0 -2.08 1.15 8 -5 1 2.24 0.97 8 -5 2 1.16 0.64 8 -5 3 -0.23 0.50 8 -5 4 4.97 1.58 8 -5 5 1.41 1.10 8 -4 -9 4.96 2.40 8 -4 -8 -2.04 1.70 8 -4 -7 -1.61 1.60 8 -4 -6 3.15 2.07 8 -4 -5 -0.73 1.55 8 -4 -4 4.29 2.19 8 -4 -3 -1.04 1.72 8 -4 -2 2.99 1.50 8 -4 -1 3.49 1.88 8 -4 0 2.70 1.72 8 -4 0 1.26 1.00 8 -4 1 -1.72 1.40 8 -4 1 -0.10 0.59 8 -4 2 0.76 1.00 8 -4 2 2.05 1.47 8 -4 3 0.69 0.61 8 -4 3 2.05 1.34 8 -4 4 1.59 0.93 8 -4 5 2.31 1.22 8 -4 6 3.46 1.36 8 -3 -10 -2.52 1.85 8 -3 -9 0.18 0.95 8 -3 -8 26.67 5.33 8 -3 -7 54.16 7.52 8 -3 -6 79.01 8.83 8 -3 -5 12.35 3.64 8 -3 -4 1.08 0.88 8 -3 -3 3.72 2.13 8 -3 -2 -0.33 0.97 8 -3 -1 7.98 2.63 8 -3 0 1.79 1.40 8 -3 0 0.58 0.88 8 -3 1 -0.97 1.41 8 -3 1 -1.62 0.98 8 -3 2 4.45 2.17 8 -3 2 3.36 1.43 8 -3 3 0.20 0.68 8 -3 3 2.61 1.20 8 -3 4 1.22 1.23 8 -3 4 5.19 1.68 8 -3 5 1.92 1.10 8 -3 6 4.96 1.84 8 -2 -11 3.21 1.94 8 -2 -10 -1.21 1.43 8 -2 -9 8.07 2.87 8 -2 -8 -2.45 1.78 8 -2 -7 25.97 5.07 8 -2 -6 0.07 0.86 8 -2 -5 2.53 1.74 8 -2 -4 0.43 1.16 8 -2 -3 -1.34 1.29 8 -2 -2 2.97 1.74 8 -2 -1 11.90 3.25 8 -2 0 6.75 2.33 8 -2 0 7.34 2.13 8 -2 1 -0.06 0.96 8 -2 1 -1.86 1.26 8 -2 2 4.04 1.94 8 -2 2 3.70 1.52 8 -2 3 1.05 1.22 8 -2 3 -1.39 0.98 8 -2 4 3.12 1.27 8 -2 4 0.67 0.95 8 -2 5 3.21 1.44 8 -2 6 2.41 1.26 8 -1 -14 1.73 1.09 8 -1 -13 1.95 1.08 8 -1 -12 0.82 0.79 8 -1 -11 3.64 1.44 8 -1 -11 2.10 1.73 8 -1 -10 -0.27 0.89 8 -1 -10 -1.56 1.48 8 -1 -9 -1.84 2.18 8 -1 -9 0.88 0.95 8 -1 -8 -2.55 2.48 8 -1 -8 -0.37 0.47 8 -1 -7 13.74 3.63 8 -1 -7 13.39 2.40 8 -1 -6 2.51 1.67 8 -1 -6 0.84 0.84 8 -1 -5 6.55 2.54 8 -1 -4 -0.17 0.81 8 -1 -3 0.03 0.96 8 -1 -2 6.41 2.21 8 -1 -1 -2.20 1.88 8 -1 0 2.09 1.36 8 -1 0 -0.86 0.87 8 -1 1 -2.24 1.52 8 -1 1 -2.51 1.35 8 -1 2 -0.20 1.03 8 -1 2 0.86 1.11 8 -1 3 0.09 1.15 8 -1 3 -0.04 0.80 8 -1 4 5.41 1.83 8 -1 5 8.16 2.17 8 -1 6 3.46 1.52 8 0 -13 0.06 0.55 8 0 -12 2.19 1.27 8 0 -11 1.50 1.06 8 0 -10 -1.95 2.06 8 0 -10 1.97 1.30 8 0 -9 0.53 0.78 8 0 -9 -1.48 1.44 8 0 -8 0.98 0.87 8 0 -8 -1.37 1.62 8 0 -7 -0.11 0.85 8 0 -7 0.30 0.74 8 0 -6 5.57 2.45 8 0 -6 3.38 1.38 8 0 -5 -0.29 1.22 8 0 -5 -0.04 0.67 8 0 -4 0.59 0.88 8 0 -4 -1.18 0.93 8 0 -3 1.75 1.63 8 0 -3 2.46 1.46 8 0 -2 50.51 5.27 8 0 -2 45.35 6.45 8 0 -1 9.27 2.37 -8 0 1 13.24 2.63 8 0 -1 12.17 3.43 -8 0 0 12.29 2.43 8 0 0 12.00 3.34 8 0 0 13.54 3.01 -8 0 -1 -0.73 1.10 8 0 1 3.01 1.85 8 0 1 -1.12 1.43 8 0 2 0.08 0.86 -8 0 -2 0.49 0.90 8 0 2 2.00 1.71 -8 0 -3 31.34 3.90 8 0 3 38.87 4.79 8 0 4 8.71 2.28 -8 0 -4 5.36 1.63 8 0 5 16.02 2.99 8 0 6 6.08 2.00 8 1 -13 -0.16 0.61 8 1 -12 1.46 1.28 8 1 -11 1.61 1.31 8 1 -10 3.96 1.53 8 1 -9 2.90 1.31 8 1 -8 3.82 1.53 8 1 -7 3.86 1.59 8 1 -6 2.08 1.56 8 1 -6 1.16 1.02 8 1 -5 2.44 1.71 8 1 -5 1.64 1.19 8 1 -4 3.13 1.49 8 1 -4 1.05 1.01 8 1 -3 20.40 3.58 8 1 -3 19.23 4.04 8 1 -2 0.71 1.05 -8 -1 2 2.49 1.37 8 1 -2 3.25 1.91 8 1 -1 6.93 2.09 -8 -1 1 10.46 2.50 8 1 -1 7.00 2.61 8 1 0 0.72 1.00 -8 -1 0 1.62 0.89 8 1 0 0.42 0.62 8 1 0 0.89 1.18 -8 -1 -1 0.93 0.81 8 1 1 0.32 0.66 -8 -1 -2 0.05 0.51 8 1 2 -1.12 1.29 -8 -1 -3 1.38 0.84 8 1 3 1.59 1.23 -8 -1 -4 1.16 1.02 8 1 4 2.48 1.47 8 1 5 -0.67 0.97 -8 -1 -5 0.61 0.66 8 1 6 2.72 1.36 -8 -1 -6 0.57 0.78 -8 -1 -7 -0.14 0.65 -8 -1 -8 5.24 1.95 8 2 -12 0.43 0.58 8 2 -11 1.44 1.16 8 2 -10 1.32 1.10 8 2 -9 0.24 0.69 8 2 -8 4.18 1.65 8 2 -7 15.08 3.20 8 2 -6 18.49 3.47 8 2 -5 16.40 3.29 8 2 -4 1.09 1.03 8 2 -3 0.02 0.69 8 2 -2 1.69 1.06 -8 -2 2 2.23 1.22 8 2 -1 7.65 2.32 -8 -2 1 13.15 2.80 8 2 -1 12.70 2.78 8 2 0 6.50 1.95 -8 -2 0 4.53 1.60 8 2 0 5.78 1.97 8 2 1 -0.75 0.99 -8 -2 -1 2.37 1.38 -8 -2 -2 6.00 1.95 8 2 2 6.63 1.96 -8 -2 -3 4.11 1.71 8 2 3 3.92 1.68 -8 -2 -4 12.52 2.83 8 2 4 13.40 2.70 -8 -2 -5 3.19 1.45 8 2 5 1.78 1.28 -8 -2 -6 0.41 0.84 -8 -2 -7 -2.18 1.36 8 3 -11 2.09 1.47 8 3 -10 4.55 1.84 8 3 -9 5.23 2.08 8 3 -8 0.99 1.11 8 3 -7 0.70 1.25 8 3 -6 -0.58 0.97 8 3 -5 1.58 1.39 8 3 -4 1.07 0.96 8 3 -3 0.55 0.77 8 3 -2 0.39 0.78 -8 -3 2 1.64 1.25 8 3 -1 0.42 0.86 -8 -3 1 0.11 1.05 8 3 -1 -0.07 0.83 -8 -3 0 14.26 3.15 8 3 0 15.73 2.98 8 3 1 2.51 1.33 -8 -3 -1 1.39 1.25 -8 -3 -2 7.39 2.16 8 3 2 11.57 2.54 8 3 3 0.40 0.75 -8 -3 -3 0.41 0.73 8 3 4 3.01 1.26 -8 -3 -4 3.45 1.46 -8 -3 -5 2.90 1.09 8 3 5 5.61 1.75 -8 -3 -6 -0.31 0.81 8 4 -10 1.12 1.21 8 4 -9 1.51 1.37 8 4 -8 0.71 0.77 8 4 -7 0.18 0.97 8 4 -6 17.56 3.76 8 4 -5 2.61 1.83 8 4 -4 32.63 5.02 8 4 -3 1.53 1.35 -8 -4 3 1.80 1.54 8 4 -2 0.89 0.70 -8 -4 2 1.17 0.92 8 4 -2 1.15 0.75 8 4 -1 8.36 2.49 -8 -4 1 11.73 2.83 8 4 -1 7.01 2.15 8 4 0 9.26 2.32 -8 -4 0 6.76 2.29 -8 -4 -1 8.18 2.48 8 4 1 7.04 1.92 8 4 2 1.92 0.97 -8 -4 -2 1.50 1.16 -8 -4 -3 -0.84 0.99 8 4 3 1.42 1.08 -8 -4 -4 -0.62 0.90 8 4 4 1.41 1.09 8 5 -8 0.39 0.87 8 5 -7 1.53 1.09 8 5 -6 1.13 1.44 8 5 -5 15.73 3.57 8 5 -4 2.18 1.63 8 5 -3 2.10 1.29 -8 -5 3 2.10 1.42 8 5 -3 5.02 1.76 8 5 -2 0.52 1.02 -8 -5 2 1.97 1.50 8 5 -2 1.52 0.94 8 5 -1 -1.02 0.86 -8 -5 1 2.73 1.77 -8 -5 0 -0.35 1.44 8 5 0 -0.02 0.56 -8 -5 -1 5.48 1.99 8 5 1 4.73 1.62 -8 -5 -2 -2.53 1.58 8 5 2 -0.56 0.81 8 5 3 4.37 1.46 8 6 -4 0.80 0.75 8 6 -3 -2.95 1.20 8 6 -2 -1.01 0.78 8 6 -1 2.20 1.20 8 6 0 1.67 0.88 8 6 1 0.72 0.44 8 6 2 -0.44 0.59 9 -4 0 3.28 1.73 9 -4 1 2.43 1.63 9 -4 2 -2.12 1.47 9 -4 3 3.15 1.79 9 -3 -4 1.10 1.29 9 -3 -3 1.99 1.83 9 -3 -2 1.21 0.87 9 -3 -1 1.14 1.31 9 -3 -1 1.95 1.25 9 -3 0 -0.32 0.82 9 -3 0 -1.83 1.22 9 -3 1 1.04 1.10 9 -3 2 2.17 1.45 9 -2 -6 0.57 1.33 9 -2 -5 0.95 0.87 9 -2 -4 -2.68 1.72 9 -2 -3 1.33 1.28 9 -2 -2 1.11 1.52 9 -2 -1 -0.64 1.49 9 -2 -1 -0.31 1.33 9 -2 0 3.95 1.66 9 -2 0 -0.05 0.70 9 -2 1 0.67 0.83 9 -2 2 6.62 2.47 9 -1 -7 0.60 1.05 9 -1 -6 -0.41 0.94 9 -1 -5 1.62 1.36 9 -1 -4 -0.33 0.92 9 -1 -3 -0.85 1.15 9 -1 -2 -1.57 1.41 9 -1 -1 -0.47 1.05 9 -1 -1 -0.70 0.91 9 -1 0 0.56 0.84 9 -1 0 -0.01 0.86 9 -1 1 0.85 1.06 9 0 -11 4.65 1.64 9 0 -10 2.54 1.25 9 0 -7 -0.22 1.39 9 0 -6 4.71 2.39 9 0 -5 1.92 1.49 9 0 -4 5.24 2.31 9 0 -3 2.32 1.60 9 0 -2 3.34 1.88 9 0 -1 3.27 1.46 9 0 -1 5.56 2.48 9 0 0 0.50 1.02 9 0 0 -2.79 1.58 9 1 -11 0.60 0.90 9 1 -10 1.58 1.06 9 1 -9 1.36 1.00 9 1 -8 2.25 1.33 9 1 -7 -0.07 0.77 9 1 -6 0.33 0.91 9 1 -5 2.35 1.21 9 1 -4 0.55 1.19 9 1 -4 1.36 1.29 9 1 -3 -0.10 0.78 9 1 -2 0.80 1.11 9 1 -1 2.70 1.40 9 1 -1 5.89 2.32 9 1 0 0.20 0.84 9 2 -9 -0.80 0.93 9 2 -8 1.60 1.17 9 2 -7 2.74 1.55 9 2 -6 1.98 1.59 9 2 -5 3.50 1.75 9 2 -4 1.16 0.99 9 2 -3 0.43 0.75 9 2 -2 1.28 1.04 9 2 -2 1.58 1.04 9 2 -1 3.70 1.73 -9 -2 1 1.85 1.04 9 2 -1 1.07 1.03 9 2 0 -0.13 0.73 9 2 0 -0.69 0.69 -9 -2 -1 2.32 0.96 -9 -2 -2 2.42 1.26 -9 -2 -3 0.66 0.63 -9 -2 -4 1.39 1.19 9 3 -8 1.56 0.95 9 3 -7 7.24 2.29 9 3 -6 2.18 1.54 9 3 -5 1.23 0.99 9 3 -4 3.42 1.82 9 3 -3 0.76 0.81 9 3 -2 1.84 1.37 -9 -3 2 1.89 1.28 9 3 -2 0.51 0.70 9 3 -1 1.24 0.97 -9 -3 1 1.27 0.80 9 3 -1 -1.12 0.67 9 3 0 0.38 0.69 -9 -3 0 -0.47 1.20 -9 -3 -1 1.00 1.00 -9 -3 -2 2.86 1.57 9 4 -4 -1.37 1.14 9 4 -3 0.10 0.60 9 4 -3 -0.13 1.06 9 4 -2 -1.34 1.02 -9 -4 2 -1.54 1.18 9 4 -1 -1.40 1.12 0 0 0 0.00 0.00 TITL exp_6052 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.372188 9.069052 14.897398 94.0267 99.7062 91.0477 ZERR 1.00 0.000481 0.001035 0.001413 0.0089 0.0066 0.0072 LATT 1 SFAC C H O Cl UNIT 40.00 14.00 2.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 22133 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl9 Cl 0.77938(14) 0.88169(12) 0.90621(8) 0.0670(4) Uani 1 1 d . . . . . Cl8 Cl 0.61956(14) 0.92449(11) 0.69855(8) 0.0658(3) Uani 1 1 d . . . . . Cl10 Cl 0.38211(14) 0.35169(12) 0.65243(8) 0.0690(4) Uani 1 1 d . . . . . Cl7 Cl 0.53296(15) 0.31372(12) 0.86139(9) 0.0719(4) Uani 1 1 d . . . . . O11 O 0.4588(4) 0.6492(3) 0.6037(2) 0.0701(9) Uani 1 1 d . . . . . O12 O 0.7179(4) 0.5821(3) 0.9517(2) 0.0704(9) Uani 1 1 d . . . . . C14 C -0.0360(4) 0.5255(4) 0.6843(2) 0.0349(8) Uani 1 1 d . . . . . C16 C 0.1042(4) 0.7556(4) 0.7423(2) 0.0343(8) Uani 1 1 d . . . . . C13 C 0.0426(4) 0.5140(4) 0.7763(2) 0.0361(8) Uani 1 1 d . . . . . C21 C 0.1288(4) 0.6582(4) 0.8121(2) 0.0373(8) Uani 1 1 d . . . . . C15 C -0.0012(4) 0.6768(4) 0.6582(2) 0.0352(8) Uani 1 1 d . . . . . C27 C -0.0305(5) 0.8654(4) 0.5390(2) 0.0394(8) Uani 1 1 d . . . . . C20 C 0.2204(4) 0.7021(4) 0.8994(2) 0.0417(8) Uani 1 1 d . . . . . H20 H 0.238677 0.635484 0.944591 0.050 Uiso 1 1 calc R U . . . C28 C 0.1467(5) 0.9275(4) 0.5448(2) 0.0407(8) Uani 1 1 d . . . . . H28 H 0.246950 0.878667 0.574346 0.049 Uiso 1 1 calc R U . . . C25 C 0.0286(5) 0.3823(4) 0.8172(3) 0.0436(9) Uani 1 1 d . . . . . H25 H 0.077530 0.375499 0.878449 0.052 Uiso 1 1 calc R U . . . C1 C 0.5588(4) 0.4741(4) 0.8118(3) 0.0440(9) Uani 1 1 d . . . . . C22 C -0.1235(4) 0.4036(4) 0.6330(3) 0.0430(9) Uani 1 1 d . . . . . H22 H -0.174695 0.409799 0.571975 0.052 Uiso 1 1 calc R U . . . C3 C 0.6725(4) 0.7412(4) 0.8331(3) 0.0416(8) Uani 1 1 d . . . . . C26 C -0.0652(4) 0.7241(4) 0.5759(2) 0.0420(9) Uani 1 1 d . . . . . H26 H -0.143104 0.657367 0.536459 0.050 Uiso 1 1 calc R U . . . C17 C 0.1651(4) 0.9023(4) 0.7633(2) 0.0416(8) Uani 1 1 d . . . . . H17 H 0.146517 0.970060 0.718879 0.050 Uiso 1 1 calc R U . . . C5 C 0.5147(5) 0.6352(4) 0.6830(3) 0.0439(9) Uani 1 1 d . . . . . C29 C 0.1762(5) 1.0586(4) 0.5080(2) 0.0413(8) Uani 1 1 d . . . . . H29 H 0.295467 1.097858 0.514491 0.050 Uiso 1 1 calc R U . . . C4 C 0.6058(4) 0.7598(4) 0.7456(3) 0.0430(9) Uani 1 1 d . . . . . C2 C 0.6558(5) 0.5975(4) 0.8735(3) 0.0447(9) Uani 1 1 d . . . . . C18 C 0.2533(5) 0.9463(4) 0.8508(3) 0.0459(9) Uani 1 1 d . . . . . H18 H 0.292833 1.044450 0.864852 0.055 Uiso 1 1 calc R U . . . C6 C 0.4941(4) 0.4913(4) 0.7239(3) 0.0444(9) Uani 1 1 d . . . . . C23 C -0.1339(5) 0.2718(4) 0.6741(3) 0.0489(10) Uani 1 1 d . . . . . H23 H -0.191662 0.189195 0.639808 0.059 Uiso 1 1 calc R U . . . C19 C 0.2838(5) 0.8471(4) 0.9176(3) 0.0477(9) Uani 1 1 d . . . . . H19 H 0.347539 0.878277 0.975305 0.057 Uiso 1 1 calc R U . . . C24 C -0.0602(5) 0.2608(4) 0.7648(3) 0.0488(9) Uani 1 1 d . . . . . H24 H -0.069914 0.171503 0.790981 0.059 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 Cl9 0.0578(6) 0.0610(7) 0.0770(8) -0.0236(6) 0.0091(5) -0.0080(5) Cl8 0.0644(6) 0.0538(7) 0.0855(9) 0.0235(6) 0.0228(6) 0.0057(5) Cl10 0.0560(6) 0.0660(7) 0.0750(8) -0.0230(6) -0.0049(5) -0.0043(5) Cl7 0.0740(7) 0.0600(7) 0.0834(9) 0.0233(6) 0.0128(6) -0.0105(6) O11 0.080(2) 0.081(2) 0.0475(19) 0.0119(16) 0.0016(15) 0.0217(17) O12 0.083(2) 0.080(2) 0.0424(18) 0.0069(16) -0.0052(15) 0.0014(17) C14 0.0345(16) 0.0346(18) 0.038(2) 0.0040(15) 0.0110(15) 0.0052(14) C16 0.0332(16) 0.0341(18) 0.037(2) 0.0012(15) 0.0099(14) 0.0050(14) C13 0.0352(17) 0.0378(19) 0.037(2) 0.0046(15) 0.0088(15) 0.0055(15) C21 0.0349(17) 0.039(2) 0.039(2) 0.0028(16) 0.0092(15) 0.0067(15) C15 0.0334(16) 0.0360(19) 0.036(2) 0.0035(15) 0.0059(14) 0.0037(15) C27 0.051(2) 0.040(2) 0.0268(19) 0.0022(15) 0.0055(15) 0.0022(17) C20 0.0464(19) 0.041(2) 0.036(2) 0.0052(16) 0.0037(16) 0.0041(16) C28 0.0403(18) 0.043(2) 0.039(2) 0.0088(16) 0.0029(16) 0.0090(16) C25 0.051(2) 0.038(2) 0.044(2) 0.0119(16) 0.0096(17) 0.0076(17) C1 0.0387(18) 0.041(2) 0.055(3) 0.0053(18) 0.0134(17) 0.0021(16) C22 0.047(2) 0.039(2) 0.043(2) 0.0000(16) 0.0098(17) 0.0037(17) C3 0.0405(18) 0.042(2) 0.042(2) -0.0073(17) 0.0119(16) -0.0007(16) C26 0.0442(19) 0.039(2) 0.043(2) 0.0042(16) 0.0072(16) 0.0019(16) C17 0.0469(19) 0.037(2) 0.041(2) 0.0024(16) 0.0098(16) 0.0029(16) C5 0.0375(18) 0.054(2) 0.041(2) 0.0047(18) 0.0073(16) 0.0149(17) C29 0.0442(18) 0.044(2) 0.035(2) 0.0063(16) 0.0021(16) 0.0030(16) C4 0.0394(18) 0.039(2) 0.054(2) 0.0040(17) 0.0150(17) 0.0073(16) C2 0.0404(18) 0.051(2) 0.042(2) -0.0002(18) 0.0060(17) 0.0044(17) C18 0.051(2) 0.035(2) 0.049(2) -0.0065(17) 0.0075(18) -0.0044(17) C6 0.0362(18) 0.046(2) 0.048(2) -0.0068(18) 0.0027(16) 0.0032(16) C23 0.059(2) 0.033(2) 0.057(3) -0.0020(17) 0.018(2) -0.0056(17) C19 0.048(2) 0.052(2) 0.041(2) -0.0041(18) 0.0028(17) -0.0007(18) C24 0.058(2) 0.035(2) 0.056(3) 0.0121(18) 0.0161(19) 0.0034(18) 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' 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 C22 C14 C13 119.9(3) . . ? C22 C14 C15 130.5(3) . . ? C13 C14 C15 109.5(3) . . ? C17 C16 C21 118.4(3) . . ? C17 C16 C15 132.5(3) . . ? C21 C16 C15 108.9(3) . . ? C25 C13 C14 120.6(3) . . ? C25 C13 C21 131.6(3) . . ? C14 C13 C21 107.8(3) . . ? C20 C21 C16 121.8(3) . . ? C20 C21 C13 129.3(3) . . ? C16 C21 C13 108.9(3) . . ? C26 C15 C14 123.8(3) . . ? C26 C15 C16 131.2(3) . . ? C14 C15 C16 104.9(3) . . ? C28 C27 C29 117.0(3) . 2_576 ? C28 C27 C26 122.6(3) . . ? C29 C27 C26 120.3(3) 2_576 . ? C19 C20 C21 118.4(3) . . ? C29 C28 C27 121.6(3) . . ? C13 C25 C24 118.7(3) . . ? C6 C1 C2 121.4(4) . . ? C6 C1 Cl7 123.1(3) . . ? C2 C1 Cl7 115.5(3) . . ? C14 C22 C23 119.0(3) . . ? C4 C3 C2 122.2(3) . . ? C4 C3 Cl9 122.3(3) . . ? C2 C3 Cl9 115.5(3) . . ? C15 C26 C27 129.5(3) . . ? C18 C17 C16 119.5(3) . . ? O11 C5 C4 121.9(4) . . ? O11 C5 C6 121.4(4) . . ? C4 C5 C6 116.7(3) . . ? C28 C29 C27 121.4(3) . 2_576 ? C3 C4 C5 121.2(3) . . ? C3 C4 Cl8 122.9(3) . . ? C5 C4 Cl8 115.8(3) . . ? O12 C2 C3 121.5(4) . . ? O12 C2 C1 121.8(4) . . ? C3 C2 C1 116.7(3) . . ? C19 C18 C17 121.2(4) . . ? C1 C6 C5 121.7(3) . . ? C1 C6 Cl10 122.1(3) . . ? C5 C6 Cl10 116.1(3) . . ? C24 C23 C22 121.4(3) . . ? C20 C19 C18 120.6(3) . . ? C23 C24 C25 120.4(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 Cl9 C3 1.705(3) . ? Cl8 C4 1.703(4) . ? Cl10 C6 1.701(4) . ? Cl7 C1 1.698(4) . ? O11 C5 1.201(4) . ? O12 C2 1.196(4) . ? C14 C22 1.382(5) . ? C14 C13 1.407(4) . ? C14 C15 1.481(5) . ? C16 C17 1.394(4) . ? C16 C21 1.403(5) . ? C16 C15 1.486(4) . ? C13 C25 1.389(5) . ? C13 C21 1.468(5) . ? C21 C20 1.388(5) . ? C15 C26 1.340(4) . ? C27 C28 1.399(5) . ? C27 C29 1.400(4) 2_576 ? C27 C26 1.465(5) . ? C20 C19 1.380(5) . ? C28 C29 1.373(5) . ? C25 C24 1.390(5) . ? C1 C6 1.338(5) . ? C1 C2 1.488(5) . ? C22 C23 1.387(5) . ? C3 C4 1.337(5) . ? C3 C2 1.485(5) . ? C17 C18 1.382(5) . ? C5 C4 1.487(5) . ? C5 C6 1.494(5) . ? C18 C19 1.382(5) . ? C23 C24 1.380(5) . ?