#------------------------------------------------------------------------------ #$Date: 2024-10-22 01:10:36 +0300 (Tue, 22 Oct 2024) $ #$Revision: 295572 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572910.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_1572910 loop_ _publ_author_name 'Limberg, Niklas' 'Rautiainen, J. Mikko' 'Lundell, Jan' 'Riedel, Sebastian' 'Puttreddy, Rakesh R.' 'Rissanen, Kari' _publ_section_title ; Dichlorine-Pyridine N-oxide Halogen-Bonded Complexes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06270A _journal_year 2024 _chemical_formula_moiety 'Cl3, C14 H19 N2 O4' _chemical_formula_sum 'C14 H19 Cl3 N2 O4' _chemical_formula_weight 385.66 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2024-09-11 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-09-13 deposited with the CCDC. 2024-10-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.1780(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.8112(5) _cell_length_b 8.9258(3) _cell_length_c 17.6828(8) _cell_measurement_reflns_used 9942 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 28.27 _cell_measurement_theta_min 2.92 _cell_volume 1771.16(13) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0904 _diffrn_reflns_av_unetI/netI 0.0173 _diffrn_reflns_Laue_measured_fraction_full 0.999 _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 0 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2205 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.322 _diffrn_reflns_theta_min 2.916 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.537 _exptl_absorpt_correction_T_max 0.745686 _exptl_absorpt_correction_T_min 0.675911 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. For component 1: wR2(int) was 0.1343 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.91. Final HKLF 4 output contains 73828 reflections, Rint = 0.0904 (37887 with I > 3sig(I), Rint = 0.0766) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.446 _exptl_crystal_description block _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.677 _exptl_crystal_size_mid 0.279 _exptl_crystal_size_min 0.182 _refine_diff_density_max 0.601 _refine_diff_density_min -0.358 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 2205 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.119 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0363 _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^)+(0.0426P)^2^+2.2100P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.0951 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1955 _reflns_number_total 2205 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06270a3.cif _cod_data_source_block OGH_D49_34 _cod_database_code 1572910 _shelx_shelxl_version_number 2019/1 _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_estimated_absorpt_t_max 0.909 _shelx_estimated_absorpt_t_min 0.713 _olex2_refinement_description ; 1.a Aromatic/amide H refined with riding coordinates: C1(H1A), C2(H2), C4(H4) 1.b Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C7(H7A,H7B,H7C) ; _shelx_res_file ; TITL full1_C2c_a.res in C2/c ogh_d49_34.res created by SHELXL-2019/1 at 11:21:54 on 11-Sep-2024 REM Old TITL full1_C2c in C2/c REM SHELXT solution in C2/c: R1 0.104, Rweak 0.002, Alpha 0.011 REM 1.675 for 122 systematic absences, Orientation as input REM Formula found by SHELXT: C14 Cl3 N2 O4 CELL 0.71073 11.8112 8.9258 17.6828 90 108.178 90 ZERR 4 0.0005 0.0003 0.0008 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N O UNIT 56 76 12 8 16 L.S. 10 PLAN 2 SIZE 0.182 0.279 0.677 TEMP -173.15 CONF LIST 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.042600 2.210000 FVAR 0.22888 CL2 3 0.500000 0.402516 0.250000 10.50000 0.02703 0.03383 = 0.01808 0.00000 0.00430 0.00000 CL3 3 0.500000 0.660787 0.250000 10.50000 0.04106 0.03017 = 0.02374 0.00000 0.00390 0.00000 CL1 3 0.500000 0.147788 0.250000 10.50000 0.05025 0.03063 = 0.02704 0.00000 0.00727 0.00000 O2 5 0.611217 0.115302 0.529694 11.00000 0.02572 0.01889 = 0.02282 0.00202 0.00627 -0.00176 O1 5 0.658779 0.718730 0.513731 11.00000 0.02919 0.01559 = 0.04262 0.00265 0.01908 -0.00012 N1 4 0.654985 0.566588 0.520350 11.00000 0.01868 0.01803 = 0.02736 0.00120 0.01036 -0.00002 C1 1 0.610552 0.485558 0.452834 11.00000 0.01912 0.02464 = 0.02085 0.00414 0.00875 0.00194 AFIX 43 H1A 2 0.588367 0.534618 0.402661 11.00000 -1.20000 AFIX 0 C5 1 0.689094 0.502951 0.593323 11.00000 0.01822 0.02414 = 0.02475 -0.00231 0.00746 -0.00108 C2 1 0.597351 0.334175 0.456187 11.00000 0.01800 0.02344 = 0.02029 0.00099 0.00593 0.00025 AFIX 43 H2 2 0.567524 0.277156 0.408745 11.00000 -1.20000 AFIX 0 C3 1 0.628526 0.264112 0.530805 11.00000 0.01609 0.01896 = 0.02306 0.00083 0.00658 0.00002 C4 1 0.674967 0.349888 0.599043 11.00000 0.01991 0.02238 = 0.01930 0.00198 0.00537 0.00150 AFIX 43 H4 2 0.697126 0.303258 0.649862 11.00000 -1.20000 AFIX 0 C6 1 0.739400 0.602677 0.663417 11.00000 0.03156 0.02757 = 0.02866 -0.00781 0.00645 -0.00250 AFIX 137 H6A 2 0.808804 0.655985 0.657693 11.00000 -1.50000 H6B 2 0.763649 0.542254 0.712109 11.00000 -1.50000 H6C 2 0.678819 0.675354 0.666528 11.00000 -1.50000 AFIX 0 C7 1 0.627499 0.041524 0.604686 11.00000 0.03598 0.02199 = 0.02652 0.00538 0.01150 -0.00021 AFIX 137 H7A 2 0.607716 -0.064929 0.595419 11.00000 -1.50000 H7B 2 0.575193 0.087456 0.631630 11.00000 -1.50000 H7C 2 0.710677 0.051790 0.638089 11.00000 -1.50000 AFIX 0 H1 2 0.750000 0.750000 0.500000 10.50000 0.07436 HKLF 4 REM full1_C2c_a.res in C2/c REM wR2 = 0.0951, GooF = S = 1.119, Restrained GooF = 1.119 for all data REM R1 = 0.0363 for 1955 Fo > 4sig(Fo) and 0.0414 for all 2205 data REM 109 parameters refined using 0 restraints END WGHT 0.0424 2.2123 REM Highest difference peak 0.601, deepest hole -0.358, 1-sigma level 0.060 Q1 1 0.5000 -0.0939 0.2500 10.50000 0.05 0.60 Q2 1 0.5000 0.5308 0.2500 10.50000 0.05 0.31 ; _shelx_res_checksum 59826 _shelx_hkl_file ; -2 0 2 195.48 2.10 -4 0 4 109.49 1.40 -6 0 6 729.33 8.00 -8 0 8 322.27 3.90 -10 0 10 212.38 3.00 -12 0 12 195.78 3.20 -14 0 14 0.30 0.50 -1 -1 1 119.29 0.90 -3 -1 3 67.49 0.60 -5 -1 5 229.08 1.80 -7 -1 7 61.09 0.70 -9 -1 9 25.30 0.50 -11 -1 11 2.50 0.20 -13 -1 13 21.50 0.70 0 -2 0 13.00 0.30 -2 -2 2 158.88 1.20 -4 -2 4 4.10 0.20 -6 -2 6 8.30 0.20 -8 -2 8 7.00 0.20 -10 -2 10 2.60 0.20 -12 -2 12 0.10 0.20 -14 -2 14 0.10 0.30 -1 -3 1 162.48 1.30 -3 -3 3 164.98 1.30 -5 -3 5 90.69 0.90 -7 -3 7 4.20 0.20 -9 -3 9 49.80 0.70 -11 -3 11 41.80 0.70 -13 -3 13 10.50 0.60 0 -4 0 248.38 2.70 -2 -4 2 157.18 1.30 -4 -4 4 388.46 2.80 -6 -4 6 477.45 3.50 -8 -4 8 11.60 0.30 -10 -4 10 56.09 0.80 -12 -4 12 28.00 0.70 -1 -5 1 82.49 0.80 -3 -5 3 53.19 0.60 -5 -5 5 30.00 0.50 -7 -5 7 4.00 0.20 -9 -5 9 1.20 0.20 -11 -5 11 12.40 0.40 -13 -5 13 31.90 1.40 0 -6 0 16.80 0.50 -2 -6 2 47.20 0.60 -4 -6 4 28.10 0.50 -6 -6 6 0.70 0.10 -8 -6 8 0.90 0.20 -10 -6 10 6.90 0.40 -12 -6 12 2.80 0.40 -1 -7 1 36.70 0.60 -3 -7 3 36.30 0.60 -5 -7 5 57.99 0.80 -7 -7 7 99.59 1.30 -9 -7 9 0.40 0.20 -11 -7 11 3.30 0.40 0 -8 0 39.10 0.90 -2 -8 2 0.30 0.10 -4 -8 4 3.10 0.20 -6 -8 6 74.19 1.10 -8 -8 8 9.40 0.40 -10 -8 10 7.00 0.50 -1 -9 1 17.20 0.50 -3 -9 3 36.80 0.70 -5 -9 5 0.20 0.10 -7 -9 7 0.30 0.20 -9 -9 9 0.00 0.30 0 -10 0 5.50 0.40 -2 -10 2 1.60 0.20 -4 -10 4 15.40 0.50 -6 -10 6 0.00 0.20 -8 -10 8 7.50 0.90 -1 -11 1 1.00 0.20 -3 -11 3 5.40 0.30 -5 -11 5 0.70 0.30 14 0 -13 0.10 0.50 12 0 -11 0.40 0.30 10 0 -9 0.20 0.20 8 0 -7 0.10 0.10 6 0 -5 0.40 0.10 4 0 -3 0.30 0.10 2 0 -1 0.10 0.10 -2 0 3 0.10 0.10 -4 0 5 0.00 0.10 -6 0 7 0.40 0.10 -8 0 9 0.30 0.20 -10 0 11 0.20 0.20 -12 0 13 0.50 0.30 -14 0 15 0.10 0.50 13 -1 -12 29.90 0.80 11 -1 -10 24.80 0.60 9 -1 -8 48.00 0.70 7 -1 -6 60.59 0.70 5 -1 -4 24.90 0.40 3 -1 -2 2347.07 45.70 1 -1 0 451.25 6.50 -1 -1 2 54.19 0.50 -3 -1 4 82.69 0.70 -5 -1 6 115.39 1.10 -7 -1 8 68.89 0.90 -9 -1 10 95.69 1.20 -11 -1 12 0.40 0.20 -13 -1 14 0.20 0.30 14 -2 -13 0.30 0.30 12 -2 -11 0.10 0.20 10 -2 -9 1.50 0.20 8 -2 -7 16.00 0.40 6 -2 -5 16.70 0.30 4 -2 -3 27.60 0.40 2 -2 -1 752.02 8.00 0 -2 1 2.00 0.10 -2 -2 3 14.70 0.20 -4 -2 5 227.48 1.80 -6 -2 7 40.90 0.50 -8 -2 9 2.00 0.20 -10 -2 11 0.40 0.10 -12 -2 13 0.30 0.20 -14 -2 15 0.00 0.30 13 -3 -12 1.50 0.30 11 -3 -10 13.80 0.40 9 -3 -8 0.80 0.10 7 -3 -6 2.00 0.10 5 -3 -4 4.80 0.20 3 -3 -2 11.70 0.20 1 -3 0 50.29 0.50 -1 -3 2 18.30 0.30 -3 -3 4 49.70 0.50 -5 -3 6 6.80 0.20 -7 -3 8 83.19 1.00 -9 -3 10 3.10 0.20 -11 -3 12 8.90 0.40 -13 -3 14 0.30 0.30 14 -4 -13 7.70 0.60 12 -4 -11 31.90 0.70 10 -4 -9 18.00 0.40 8 -4 -7 24.00 0.50 6 -4 -5 265.57 2.20 4 -4 -3 486.75 3.40 2 -4 -1 2.70 0.10 0 -4 1 663.73 4.60 -2 -4 3 476.85 3.50 -4 -4 5 46.20 0.60 -6 -4 7 146.69 1.30 -8 -4 9 68.19 0.90 -10 -4 11 52.49 0.80 -12 -4 13 26.60 0.70 13 -5 -12 0.40 0.40 11 -5 -10 5.10 0.30 9 -5 -8 6.80 0.30 7 -5 -6 38.50 0.60 5 -5 -4 99.49 1.00 3 -5 -2 30.10 0.40 1 -5 0 100.89 0.90 -1 -5 2 289.87 2.20 -3 -5 4 179.98 1.50 -5 -5 6 5.20 0.20 -7 -5 8 11.80 0.30 -9 -5 10 0.10 0.10 -11 -5 12 0.70 0.20 -13 -5 14 35.30 1.60 12 -6 -11 2.40 0.40 10 -6 -9 14.70 0.50 8 -6 -7 68.29 1.00 6 -6 -5 0.70 0.10 4 -6 -3 3.60 0.20 2 -6 -1 0.30 0.10 0 -6 1 16.80 0.30 -2 -6 3 9.60 0.30 -4 -6 5 54.99 0.70 -6 -6 7 9.10 0.30 -8 -6 9 16.40 0.50 -10 -6 11 30.10 0.70 -12 -6 13 0.50 0.50 11 -7 -10 13.00 0.60 9 -7 -8 0.90 0.20 7 -7 -6 0.20 0.10 5 -7 -4 8.70 0.30 3 -7 -2 43.30 0.60 1 -7 0 24.60 0.40 -1 -7 2 1.80 0.10 -3 -7 4 4.10 0.20 -5 -7 6 41.20 0.70 -7 -7 8 42.40 0.70 -9 -7 10 0.40 0.20 -11 -7 12 3.00 0.50 10 -8 -9 53.79 1.20 8 -8 -7 64.89 1.00 6 -8 -5 273.27 2.80 4 -8 -3 73.59 1.00 2 -8 -1 14.60 0.40 0 -8 1 190.38 1.70 -2 -8 3 388.76 3.10 -4 -8 5 133.19 1.40 -6 -8 7 74.09 1.10 -8 -8 9 6.80 0.40 -10 -8 11 10.00 0.60 9 -9 -8 0.50 0.30 7 -9 -6 1.40 0.20 5 -9 -4 1.50 0.20 3 -9 -2 8.70 0.40 1 -9 0 0.90 0.20 -1 -9 2 1.30 0.20 -3 -9 4 3.00 0.20 -5 -9 6 0.60 0.20 -7 -9 8 1.00 0.20 -9 -9 10 0.00 0.30 8 -10 -7 0.10 0.30 6 -10 -5 0.10 0.20 4 -10 -3 5.60 0.30 2 -10 -1 1.40 0.20 0 -10 1 3.50 0.20 -2 -10 3 4.60 0.30 -4 -10 5 0.00 0.10 -6 -10 7 1.00 0.30 5 -11 -4 9.30 0.50 3 -11 -2 7.60 0.40 1 -11 0 18.70 0.60 -1 -11 2 8.00 0.40 -3 -11 4 38.80 0.90 -5 -11 6 0.40 0.30 14 0 -12 52.69 1.70 12 0 -10 80.09 1.70 10 0 -8 112.99 1.70 8 0 -6 0.40 0.10 6 0 -4 457.05 4.90 4 0 -2 9999.00 237.68 2 0 0 165.48 1.90 -2 0 4 3931.11 94.39 -4 0 6 1144.89 17.70 -6 0 8 629.24 6.70 -8 0 10 265.47 3.40 -10 0 12 19.70 0.70 -12 0 14 7.70 0.60 -14 0 16 128.69 2.90 15 -1 -13 0.20 0.40 13 -1 -11 3.30 0.30 11 -1 -9 26.50 0.60 9 -1 -7 109.29 1.20 7 -1 -5 86.59 0.90 5 -1 -3 8.20 0.20 3 -1 -1 937.81 13.60 1 -1 1 0.30 0.10 -1 -1 3 51.99 0.50 -3 -1 5 120.69 1.10 -5 -1 7 73.39 0.80 -7 -1 9 30.20 0.50 -9 -1 11 105.49 1.20 -11 -1 13 1.60 0.20 -13 -1 15 1.30 0.30 14 -2 -12 0.60 0.30 12 -2 -10 2.80 0.20 10 -2 -8 12.90 0.40 8 -2 -6 2.90 0.20 6 -2 -4 0.20 0.10 4 -2 -2 1.70 0.10 2 -2 0 60.29 0.50 0 -2 2 0.20 0.10 -2 -2 4 0.20 0.10 -4 -2 6 199.98 1.60 -6 -2 8 1.00 0.10 -8 -2 10 0.20 0.10 -10 -2 12 0.80 0.20 -12 -2 14 5.60 0.30 -14 -2 16 0.10 0.40 13 -3 -11 10.40 0.50 11 -3 -9 0.20 0.10 9 -3 -7 56.69 0.80 7 -3 -5 131.79 1.30 5 -3 -3 2.90 0.10 3 -3 -1 378.66 2.70 1 -3 1 37.90 0.40 -1 -3 3 87.29 0.80 -3 -3 5 127.29 1.10 -5 -3 7 81.89 0.80 -7 -3 9 81.09 0.90 -9 -3 11 35.60 0.60 -11 -3 13 0.10 0.20 -13 -3 15 6.60 0.50 14 -4 -12 23.00 1.00 12 -4 -10 4.60 0.30 10 -4 -8 172.28 1.70 8 -4 -6 161.38 1.60 6 -4 -4 26.10 0.40 4 -4 -2 138.99 1.20 2 -4 0 415.16 2.90 0 -4 2 780.12 5.20 -2 -4 4 587.04 4.00 -4 -4 6 80.79 0.80 -6 -4 8 89.49 1.00 -8 -4 10 137.79 1.40 -10 -4 12 6.90 0.30 -12 -4 14 78.89 1.40 13 -5 -11 3.30 0.40 11 -5 -9 3.30 0.20 9 -5 -7 4.70 0.30 7 -5 -5 21.60 0.40 5 -5 -3 95.39 1.00 3 -5 -1 5.30 0.20 1 -5 1 71.29 0.70 -1 -5 3 64.79 0.70 -3 -5 5 52.59 0.60 -5 -5 7 1.70 0.10 -7 -5 9 3.20 0.20 -9 -5 11 37.20 0.70 -11 -5 13 7.80 0.40 12 -6 -10 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-7 17 42.20 1.00 12 0 7 0.20 0.30 10 0 9 0.10 0.20 8 0 11 0.30 0.20 6 0 13 0.10 0.10 4 0 15 0.10 0.20 2 0 17 0.00 1.10 0 0 19 0.10 0.10 -2 0 21 0.10 0.30 -4 0 23 0.00 0.20 13 -1 6 11.10 0.60 11 -1 8 48.00 1.10 9 -1 10 84.79 1.10 7 -1 12 3.50 0.20 5 -1 14 16.30 0.40 3 -1 16 1.30 0.20 1 -1 18 10.00 0.50 -1 -1 20 43.40 1.20 -3 -1 22 16.30 0.70 12 -2 7 9.00 0.60 10 -2 9 0.10 0.20 8 -2 11 2.40 0.20 6 -2 13 2.80 0.20 4 -2 15 2.20 0.20 2 -2 17 29.50 0.70 0 -2 19 12.00 0.50 -2 -2 21 2.40 0.30 -4 -2 23 1.50 0.20 11 -3 8 0.10 0.20 9 -3 10 3.10 0.30 7 -3 12 2.50 0.30 5 -3 14 3.00 0.20 3 -3 16 2.00 0.20 1 -3 18 0.10 0.20 -1 -3 20 29.50 0.90 -3 -3 22 0.80 0.20 10 -4 9 11.40 0.50 8 -4 11 12.90 0.50 6 -4 13 89.89 1.30 4 -4 15 35.00 0.70 2 -4 17 32.80 0.70 0 -4 19 32.20 0.80 -2 -4 21 25.70 0.70 9 -5 10 5.90 0.50 7 -5 12 0.40 0.20 5 -5 14 52.49 1.00 3 -5 16 3.50 0.20 1 -5 18 0.30 0.20 -1 -5 20 8.80 0.50 8 -6 11 0.20 0.30 6 -6 13 5.00 0.40 4 -6 15 0.10 0.20 2 -6 17 0.80 0.20 0 -6 19 0.00 0.20 5 -7 14 0.40 0.30 3 -7 16 0.20 0.30 12 0 8 146.49 2.80 10 0 10 150.58 2.80 8 0 12 5.00 0.40 6 0 14 43.10 1.00 4 0 16 220.48 3.60 2 0 18 156.18 3.30 0 0 20 153.48 3.30 -2 0 22 47.70 2.20 11 -1 9 12.90 0.60 9 -1 11 15.00 0.70 7 -1 13 1.90 0.20 5 -1 15 10.60 0.40 3 -1 17 0.80 0.20 1 -1 19 0.00 0.20 -1 -1 21 22.70 0.80 -3 -1 23 2.60 0.30 12 -2 8 0.20 0.30 10 -2 10 4.00 0.30 8 -2 12 0.10 0.20 6 -2 14 0.10 0.20 4 -2 16 3.40 0.30 2 -2 18 3.60 0.40 0 -2 20 1.50 0.20 -2 -2 22 1.30 0.30 11 -3 9 2.40 0.40 9 -3 11 38.80 1.00 7 -3 13 3.30 0.30 5 -3 15 19.30 0.60 3 -3 17 7.10 0.30 1 -3 19 29.50 0.80 -1 -3 21 29.40 0.90 10 -4 10 17.90 0.80 8 -4 12 79.19 1.40 6 -4 14 46.20 1.00 4 -4 16 27.10 0.70 2 -4 18 72.39 1.30 0 -4 20 24.90 0.80 9 -5 11 3.60 0.40 7 -5 13 0.30 0.20 5 -5 15 0.60 0.20 3 -5 17 0.90 0.20 1 -5 19 0.20 0.20 6 -6 14 6.40 0.40 4 -6 16 1.70 0.30 2 -6 18 0.00 0.30 10 0 11 0.10 0.30 8 0 13 0.10 0.30 6 0 15 0.10 0.20 4 0 17 0.10 0.20 2 0 19 0.20 0.40 0 0 21 0.00 0.20 -2 0 23 0.00 0.70 11 -1 10 3.30 0.50 9 -1 12 7.50 0.40 7 -1 14 6.10 0.30 5 -1 16 3.80 0.20 3 -1 18 44.40 1.00 1 -1 20 10.50 0.50 -1 -1 22 0.00 0.20 10 -2 11 5.40 0.60 8 -2 13 0.10 0.20 6 -2 15 27.20 0.70 4 -2 17 14.40 0.50 2 -2 19 11.40 0.50 0 -2 21 3.60 0.40 9 -3 12 0.40 0.30 7 -3 14 1.80 0.30 5 -3 16 0.10 0.20 3 -3 18 10.00 0.50 1 -3 20 0.10 0.30 -1 -3 22 0.40 0.30 8 -4 13 33.80 1.10 6 -4 15 15.20 0.60 4 -4 17 40.80 1.00 2 -4 19 27.60 0.90 0 -4 21 42.50 1.00 7 -5 14 1.80 0.30 5 -5 16 0.20 0.20 3 -5 18 1.90 0.30 10 0 12 7.50 0.70 8 0 14 129.39 2.70 6 0 16 123.59 2.00 4 0 18 93.09 2.90 2 0 20 56.69 1.60 0 0 22 60.19 1.60 9 -1 13 0.10 0.30 7 -1 15 0.40 0.20 5 -1 17 2.90 0.20 3 -1 19 17.00 0.70 1 -1 21 0.50 0.30 10 -2 12 0.10 0.30 8 -2 14 1.60 0.30 6 -2 16 2.40 0.20 4 -2 18 3.00 0.40 2 -2 20 0.60 0.30 0 -2 22 1.90 0.30 9 -3 13 3.30 0.40 7 -3 15 5.20 0.40 5 -3 17 27.50 0.80 3 -3 19 27.70 0.90 1 -3 21 0.00 0.50 8 -4 14 8.00 0.60 6 -4 16 57.89 1.10 4 -4 18 18.20 0.70 8 0 15 0.40 0.60 6 0 17 0.00 0.30 4 0 19 0.10 0.30 2 0 21 0.00 0.40 9 -1 14 0.20 0.30 7 -1 16 25.40 0.70 5 -1 18 9.80 0.40 3 -1 20 0.20 0.30 8 -2 15 5.60 0.40 6 -2 17 18.60 0.60 4 -2 19 5.90 0.50 5 -3 18 3.00 0.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 18263 _olex2_submission_special_instructions 'No special instructions were received' 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' '-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 Cl2 Cl 0.500000 0.40252(6) 0.250000 0.02694(14) Uani 1 2 d S T P . . Cl3 Cl 0.500000 0.66079(6) 0.250000 0.03308(15) Uani 1 2 d S T P . . Cl1 Cl 0.500000 0.14779(7) 0.250000 0.03708(16) Uani 1 2 d S T P . . O2 O 0.61122(9) 0.11530(11) 0.52969(6) 0.0228(2) Uani 1 1 d . . . . . O1 O 0.65878(10) 0.71873(11) 0.51373(7) 0.0273(3) Uani 1 1 d . . . . . N1 N 0.65499(10) 0.56659(14) 0.52035(8) 0.0206(3) Uani 1 1 d . . . . . C1 C 0.61055(12) 0.48556(17) 0.45283(8) 0.0210(3) Uani 1 1 d . . . . . H1A H 0.588367 0.534618 0.402661 0.025 Uiso 1 1 calc R U . . . C5 C 0.68909(12) 0.50295(17) 0.59332(9) 0.0222(3) Uani 1 1 d . . . . . C2 C 0.59735(12) 0.33418(16) 0.45619(9) 0.0206(3) Uani 1 1 d . . . . . H2 H 0.567524 0.277156 0.408745 0.025 Uiso 1 1 calc R U . . . C3 C 0.62853(12) 0.26411(15) 0.53080(8) 0.0193(3) Uani 1 1 d . . . . . C4 C 0.67497(12) 0.34989(16) 0.59904(8) 0.0207(3) Uani 1 1 d . . . . . H4 H 0.697126 0.303258 0.649862 0.025 Uiso 1 1 calc R U . . . C6 C 0.73940(15) 0.60268(18) 0.66342(10) 0.0299(3) Uani 1 1 d . . . . . H6A H 0.808804 0.655985 0.657693 0.045 Uiso 1 1 calc R U . . . H6B H 0.763649 0.542254 0.712109 0.045 Uiso 1 1 calc R U . . . H6C H 0.678819 0.675354 0.666528 0.045 Uiso 1 1 calc R U . . . C7 C 0.62750(15) 0.04152(17) 0.60469(9) 0.0278(3) Uani 1 1 d . . . . . H7A H 0.607716 -0.064929 0.595419 0.042 Uiso 1 1 calc R U . . . H7B H 0.575193 0.087456 0.631630 0.042 Uiso 1 1 calc R U . . . H7C H 0.710677 0.051790 0.638089 0.042 Uiso 1 1 calc R U . . . H1 H 0.750000 0.750000 0.500000 0.074(13) Uiso 1 2 d S . P . . 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 Cl2 0.0270(3) 0.0338(3) 0.0181(2) 0.000 0.00430(18) 0.000 Cl3 0.0411(3) 0.0302(3) 0.0237(3) 0.000 0.0039(2) 0.000 Cl1 0.0503(4) 0.0306(3) 0.0270(3) 0.000 0.0073(2) 0.000 O2 0.0257(5) 0.0189(5) 0.0228(5) 0.0020(4) 0.0063(4) -0.0018(4) O1 0.0292(6) 0.0156(5) 0.0426(7) 0.0026(4) 0.0191(5) -0.0001(4) N1 0.0187(6) 0.0180(6) 0.0274(6) 0.0012(5) 0.0104(5) 0.0000(4) C1 0.0191(6) 0.0246(7) 0.0209(7) 0.0041(5) 0.0088(5) 0.0019(5) C5 0.0182(6) 0.0241(7) 0.0247(7) -0.0023(5) 0.0075(5) -0.0011(5) C2 0.0180(6) 0.0234(7) 0.0203(6) 0.0010(5) 0.0059(5) 0.0002(5) C3 0.0161(6) 0.0190(6) 0.0231(7) 0.0008(5) 0.0066(5) 0.0000(5) C4 0.0199(6) 0.0224(7) 0.0193(6) 0.0020(5) 0.0054(5) 0.0015(5) C6 0.0316(8) 0.0276(8) 0.0287(8) -0.0078(6) 0.0064(6) -0.0025(6) C7 0.0360(8) 0.0220(7) 0.0265(7) 0.0054(6) 0.0115(6) -0.0002(6) 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' N N 0.0061 0.0033 '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 Cl1 Cl2 Cl3 180.0 . . ? C3 O2 C7 117.59(12) . . ? N1 O1 H1 107.59(9) . . ? C1 N1 O1 118.03(12) . . ? C5 N1 O1 119.48(13) . . ? C5 N1 C1 122.39(13) . . ? N1 C1 H1A 119.7 . . ? N1 C1 C2 120.61(13) . . ? C2 C1 H1A 119.7 . . ? N1 C5 C4 118.55(13) . . ? N1 C5 C6 117.76(14) . . ? C4 C5 C6 123.68(14) . . ? C1 C2 H2 120.6 . . ? C1 C2 C3 118.88(13) . . ? C3 C2 H2 120.6 . . ? O2 C3 C2 115.68(13) . . ? O2 C3 C4 125.08(13) . . ? C4 C3 C2 119.23(13) . . ? C5 C4 C3 120.30(13) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O2 C7 H7A 109.5 . . ? O2 C7 H7B 109.5 . . ? O2 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? 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 Cl2 Cl3 2.3053(8) . ? Cl2 Cl1 2.2737(8) . ? O2 C3 1.3431(17) . ? O2 C7 1.4387(18) . ? O1 N1 1.3650(16) . ? O1 H1 1.2087(11) . ? N1 C1 1.3539(19) . ? N1 C5 1.3512(19) . ? C1 H1A 0.9500 . ? C1 C2 1.364(2) . ? C5 C4 1.384(2) . ? C5 C6 1.491(2) . ? C2 H2 0.9500 . ? C2 C3 1.402(2) . ? C3 C4 1.389(2) . ? C4 H4 0.9500 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C3 C4 C5 179.99(13) . . . . ? O1 N1 C1 C2 -175.70(12) . . . . ? O1 N1 C5 C4 174.53(12) . . . . ? O1 N1 C5 C6 -5.11(19) . . . . ? N1 C1 C2 C3 1.2(2) . . . . ? N1 C5 C4 C3 1.1(2) . . . . ? C1 N1 C5 C4 -1.8(2) . . . . ? C1 N1 C5 C6 178.61(13) . . . . ? C1 C2 C3 O2 178.85(12) . . . . ? C1 C2 C3 C4 -1.8(2) . . . . ? C5 N1 C1 C2 0.6(2) . . . . ? C2 C3 C4 C5 0.6(2) . . . . ? C6 C5 C4 C3 -179.30(14) . . . . ? C7 O2 C3 C2 -172.28(12) . . . . ? C7 O2 C3 C4 8.4(2) . . . . ?