#------------------------------------------------------------------------------ #$Date: 2023-12-01 04:11:43 +0100 (Fri, 01 Dec 2023) $ #$Revision: 287921 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022956.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022956 loop_ _publ_author_name 'Akila, Shanmugasundaram' 'Vidhyasagar, Thankakan' 'Winfred Jebaraj, John Peter' 'Thiruvalluvar, Aravazhi Amalan' 'Rajeswari, Krishnan' _publ_section_title ; Synthesis, crystal structure and computational analysis of 2,7-bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one ; _journal_coeditor_code JW2001 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 1212 _journal_page_last 1217 _journal_paper_doi 10.1107/S2056989023010162 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C19 H20 Cl2 N2 O' _chemical_formula_moiety 'C19 H20 Cl2 N2 O' _chemical_formula_sum 'C19 H20 Cl2 N2 O' _chemical_formula_weight 363.27 _chemical_melting_point 465 _chemical_name_common 1,4-diazepane _chemical_name_systematic ; 2,7-Bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 96.500(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.364(7) _cell_length_b 11.148(5) _cell_length_c 13.898(7) _cell_measurement_reflns_used 7149 _cell_measurement_temperature 303(2) _cell_measurement_theta_max 27.9225 _cell_measurement_theta_min 2.3405 _cell_volume 1903.3(17) _computing_cell_refinement ; SAINT (Bruker, 2017) ; _computing_data_collection ; APEX3 (Bruker, 2017) ; _computing_data_reduction ; SAINT (Bruker, 2017) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and CrystalExplorer 21.5 (Spackman et al., 2021) ; _computing_publication_material ; SHELXL (Sheldrick, 2015b), PLATON (Spek, 2020) and publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 303(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker D8 Quest XRD' _diffrn_measurement_method 'Omega and Phi Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 26662 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.985 _diffrn_reflns_theta_min 2.090 _exptl_absorpt_coefficient_mu 0.349 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.6750 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.268 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 760 _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.210 _refine_diff_density_max 0.266 _refine_diff_density_min -0.351 _refine_ls_extinction_coef 0.009(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 292 _refine_ls_number_reflns 5490 _refine_ls_number_restraints 308 _refine_ls_restrained_S_all 1.009 _refine_ls_R_factor_all 0.0902 _refine_ls_R_factor_gt 0.0487 _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^)+(0.0408P)^2^+0.5139P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1046 _refine_ls_wR_factor_ref 0.1275 _reflns_number_gt 3378 _reflns_number_total 5490 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jw2001sup1.cif _cod_data_source_block I _cod_original_cell_volume 1903.2(17) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022956 _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_min 0.894 _shelx_estimated_absorpt_t_max 0.930 _shelx_hkl_file ; -2 0 0 719.43 18.70 2 0 0 777.02 17.90 2 0 0 742.63 19.10 -2 0 0 765.52 18.10 -3 0 0 0.90 1.60 -3 0 0 4.80 1.80 3 0 0 5.70 2.40 3 0 0 1.30 1.20 -4 0 0 74.89 5.90 4 0 0 72.39 6.60 4 0 0 85.49 5.80 -4 0 0 78.69 6.60 -5 0 0 -0.20 1.60 -5 0 0 1.90 1.80 5 0 0 1.10 1.40 5 0 0 -0.70 1.90 6 0 0 3533.55 74.79 6 0 0 3373.46 81.19 -6 0 0 3461.45 77.79 -6 0 0 3505.55 79.59 -7 0 0 -2.70 2.40 7 0 0 -3.80 2.10 7 0 0 -0.30 1.90 -7 0 0 1.90 2.70 8 0 0 37.10 6.30 8 0 0 34.20 8.50 -8 0 0 38.20 7.70 -8 0 0 46.60 8.00 -9 0 0 22.50 6.50 9 0 0 2.80 2.90 -9 0 0 -3.90 2.60 9 0 0 -1.20 2.10 10 0 0 300.37 23.20 -10 0 0 286.67 19.70 -10 0 0 285.17 19.00 -11 0 0 -3.60 3.50 -11 0 0 -4.20 5.40 11 0 0 0.40 4.40 -12 0 0 6.20 4.70 12 0 0 11.70 8.10 -12 0 0 6.50 6.20 13 0 0 -6.20 4.40 -13 0 0 0.10 4.80 -14 0 0 35.60 9.00 14 0 0 42.00 13.90 -15 0 0 0.50 4.00 15 0 0 3.70 8.70 16 0 0 24.10 12.30 -16 0 0 13.30 7.20 -1 -1 0 735.23 16.60 -1 -1 0 740.33 18.30 1 -1 0 718.93 16.00 -1 -1 0 719.23 15.00 1 1 0 712.43 18.30 -1 1 0 747.93 16.10 1 1 0 736.13 16.90 1 1 0 666.03 16.70 -2 -1 0 2336.07 50.29 -2 -1 0 2311.87 45.70 2 -1 0 2377.96 47.40 2 -1 0 2329.37 46.50 2 1 0 2315.37 45.40 -2 1 0 2363.96 47.30 -2 1 0 2326.67 44.80 2 1 0 2311.87 50.59 3 -1 0 1548.35 34.40 -3 -1 0 1552.24 38.50 3 -1 0 1543.15 35.40 -3 -1 0 1566.44 34.20 3 1 0 1574.54 33.40 3 1 0 1547.25 39.20 -3 1 0 1544.95 35.50 -3 1 0 1528.65 33.70 4 -1 0 2148.89 48.30 -4 -1 0 2179.08 47.80 4 -1 0 2101.39 48.20 -4 -1 0 2134.19 51.99 4 1 0 2121.19 46.00 4 1 0 2236.48 53.89 -4 1 0 2187.58 49.00 -4 1 0 2130.39 47.30 -5 -1 0 1509.05 41.80 -5 -1 0 1491.05 37.60 5 -1 0 1465.55 37.30 5 -1 0 1437.46 38.40 -5 1 0 1446.66 38.10 5 1 0 1479.45 43.10 -5 1 0 1451.75 37.00 5 1 0 1368.66 34.70 -6 -1 0 1032.60 34.70 6 -1 0 1029.20 32.80 -6 -1 0 978.40 30.40 6 -1 0 973.50 29.90 6 1 0 994.70 35.80 -6 1 0 1016.70 30.70 6 1 0 1003.80 28.20 -6 1 0 1036.30 31.60 7 -1 0 168.58 13.20 -7 -1 0 167.58 13.90 -7 -1 0 169.28 11.90 7 -1 0 169.98 11.10 -7 1 0 156.28 11.90 7 1 0 166.08 14.60 -7 1 0 174.68 12.30 7 1 0 168.08 10.30 8 -1 0 60.59 7.20 -8 -1 0 66.29 8.10 -8 -1 0 69.99 11.50 8 -1 0 59.89 8.60 8 1 0 68.39 7.00 8 1 0 47.90 10.80 -8 1 0 69.79 8.60 -8 1 0 71.39 8.50 -9 -1 0 60.49 11.70 9 -1 0 53.99 10.80 9 -1 0 55.89 7.20 -9 -1 0 66.89 10.60 -9 1 0 55.69 9.90 9 1 0 70.99 13.20 9 1 0 48.10 7.60 -9 1 0 60.59 8.70 -10 -1 0 3.70 4.30 -10 -1 0 -0.80 4.80 10 -1 0 -0.10 4.60 -10 1 0 2.10 4.90 -10 1 0 10.30 4.10 -10 1 0 9.70 5.80 10 1 0 2.40 5.00 11 -1 0 65.69 13.60 -11 -1 0 80.29 13.20 -11 -1 0 88.59 12.90 11 1 0 95.09 17.20 -11 1 0 82.79 13.50 -11 1 0 92.09 11.80 12 -1 0 162.68 16.90 -12 -1 0 172.98 16.70 -12 1 0 158.48 15.70 12 1 0 160.08 20.10 -12 1 0 168.18 16.40 13 -1 0 2.20 6.70 -13 -1 0 2.60 4.50 -13 1 0 2.40 4.40 13 1 0 -9.40 4.60 -14 -1 0 4.70 5.80 14 -1 0 10.80 9.00 -14 1 0 0.70 4.90 15 -1 0 71.09 18.40 15 1 0 -0.30 9.20 -15 1 0 5.10 5.50 -16 -1 0 18.60 8.60 -16 1 0 3.80 5.60 16 1 0 12.30 11.10 17 1 0 -16.60 10.30 1 -2 0 1938.11 38.40 1 -2 0 2017.50 40.40 1 -2 0 2012.10 37.00 -1 -2 0 2026.60 44.50 -1 -2 0 2042.00 41.80 1 -2 0 2086.39 41.10 -1 2 0 1988.10 39.00 -1 2 0 2020.90 41.10 -1 2 0 2071.79 37.20 -1 2 0 2047.00 40.30 1 2 0 1984.10 44.70 1 2 0 1998.00 41.90 -2 -2 0 2768.62 56.49 -2 -2 0 2704.73 59.99 2 -2 0 2776.02 55.49 2 2 0 2751.92 52.99 -2 2 0 2741.53 54.99 2 2 0 2754.72 60.89 -2 2 0 2686.93 51.19 -3 -2 0 3099.09 63.09 3 -2 0 3117.29 65.59 -3 -2 0 3260.87 71.29 3 -2 0 3163.68 60.89 3 2 0 3304.07 72.59 -3 2 0 3251.67 59.99 3 2 0 3259.07 62.79 -3 2 0 3125.79 61.29 -3 2 0 3166.58 65.49 -4 -2 0 6.40 2.20 4 -2 0 5.20 1.80 -4 -2 0 3.30 2.90 -4 2 0 3.80 1.80 -4 2 0 4.80 2.30 -4 2 0 4.10 1.40 4 2 0 3.50 3.00 5 -2 0 5055.89 102.79 -5 -2 0 5101.89 103.19 5 -2 0 5066.29 105.39 -5 -2 0 5130.09 111.99 5 2 0 5325.57 115.29 -5 2 0 5196.08 105.59 5 2 0 5086.49 100.99 -5 2 0 5199.78 100.99 6 -2 0 201.48 11.90 -6 -2 0 201.98 14.70 6 -2 0 198.78 12.00 -6 -2 0 214.38 12.10 6 2 0 206.38 10.50 -6 2 0 199.88 12.30 -6 2 0 207.78 10.90 6 2 0 216.68 16.20 7 -2 0 12.00 3.60 7 -2 0 13.50 5.20 -7 -2 0 20.10 6.10 -7 -2 0 18.80 4.80 7 2 0 19.00 4.10 -7 2 0 13.20 3.50 -7 2 0 16.20 4.50 -7 2 0 18.70 5.10 7 2 0 7.00 6.30 -8 -2 0 377.96 19.40 8 -2 0 358.56 19.30 8 -2 0 352.36 21.10 -8 -2 0 367.46 22.30 8 2 0 403.26 25.60 -8 2 0 378.36 19.50 8 2 0 389.36 25.40 -8 2 0 362.36 17.80 -8 2 0 351.06 15.70 -9 -2 0 408.06 30.10 9 -2 0 447.86 23.80 9 -2 0 399.16 20.50 -9 -2 0 428.56 22.30 9 2 0 410.66 18.50 -9 2 0 415.26 19.70 -9 2 0 419.96 22.20 9 2 0 454.75 29.40 -9 2 0 436.66 21.20 -10 -2 0 260.87 21.00 10 -2 0 256.77 19.60 -10 -2 0 244.38 17.80 10 2 0 283.27 24.50 -10 2 0 264.47 14.80 -10 2 0 273.57 17.70 -10 2 0 291.07 19.50 11 -2 0 148.99 15.60 -11 -2 0 146.29 14.60 11 2 0 164.78 21.00 -11 2 0 143.09 14.00 -11 2 0 141.39 14.30 -12 -2 0 61.39 11.70 12 -2 0 58.99 13.10 -12 2 0 61.49 11.50 -12 2 0 67.69 11.90 12 2 0 68.69 16.00 -13 -2 0 1.90 4.70 13 -2 0 9.70 5.00 -13 2 0 -1.00 3.90 13 2 0 0.70 8.90 -13 2 0 4.40 6.00 -14 -2 0 8.10 7.60 14 -2 0 10.10 5.80 14 2 0 3.90 9.20 -14 2 0 -0.80 5.10 -15 -2 0 -1.00 6.20 15 2 0 0.30 10.80 -15 2 0 10.50 6.40 -16 -2 0 2.60 6.80 -16 2 0 -6.90 4.00 16 2 0 6.30 10.60 17 2 0 23.80 13.80 0 -3 0 1.10 0.70 0 -3 0 0.20 1.20 0 -3 0 2.00 1.20 0 3 0 1.00 1.60 0 3 0 0.50 1.00 -1 -3 0 137.89 8.40 -1 -3 0 148.09 7.30 1 -3 0 133.49 6.20 1 -3 0 141.99 6.20 1 -3 0 147.49 3.80 1 -3 0 144.99 6.90 -1 3 0 143.99 7.20 -1 3 0 141.09 6.60 1 3 0 144.29 7.50 -1 3 0 141.49 4.20 1 3 0 144.19 9.00 -2 -3 0 108.39 5.20 -2 -3 0 100.79 6.50 2 -3 0 99.69 5.90 -2 -3 0 97.49 7.80 2 3 0 96.69 6.70 -2 3 0 99.59 3.60 -2 3 0 104.59 5.80 2 3 0 102.19 8.40 -2 3 0 99.69 6.00 -3 -3 0 1636.84 51.39 -3 -3 0 1703.53 37.50 -3 -3 0 1818.22 51.99 3 -3 0 1776.92 40.80 3 3 0 1752.52 37.20 -3 3 0 1762.72 39.80 3 3 0 1715.53 47.50 -3 3 0 1734.33 34.60 -4 -3 0 2574.34 58.89 -4 -3 0 2554.14 54.29 4 -3 0 2560.44 57.49 -4 -3 0 2598.34 64.59 4 3 0 2598.14 66.49 -4 3 0 2511.35 56.49 4 3 0 2461.25 52.89 -4 3 0 2561.24 50.99 5 -3 0 2128.59 52.59 -5 -3 0 2211.88 59.89 -5 -3 0 2218.08 49.99 -5 3 0 2135.99 51.79 -5 3 0 2211.18 46.30 5 3 0 2180.58 61.99 5 3 0 2172.18 48.10 -6 -3 0 12.50 3.80 6 -3 0 9.00 3.10 -6 -3 0 13.40 6.20 6 -3 0 9.20 3.50 -6 3 0 12.50 2.70 6 3 0 11.50 3.00 -6 3 0 13.30 2.90 -6 3 0 16.00 4.40 -7 -3 0 717.93 26.20 -7 -3 0 725.33 32.30 7 -3 0 710.93 24.70 7 -3 0 756.32 27.70 -7 3 0 754.22 22.70 -7 3 0 729.53 27.20 7 3 0 730.03 34.90 7 3 0 720.53 23.40 -7 3 0 755.02 22.70 8 -3 0 76.79 8.60 8 -3 0 89.09 9.20 -8 -3 0 82.99 8.90 8 3 0 90.39 7.60 -8 3 0 74.49 6.60 -8 3 0 88.89 9.90 -8 3 0 80.59 7.50 8 3 0 89.79 13.10 9 -3 0 71.39 10.70 -9 -3 0 91.99 10.80 -9 -3 0 58.49 9.40 9 -3 0 70.49 8.70 9 3 0 72.69 7.40 9 3 0 51.99 12.30 -9 3 0 82.39 7.60 -9 3 0 69.59 8.90 -9 3 0 70.89 9.20 10 -3 0 1200.98 42.70 -10 -3 0 1240.88 43.40 -10 3 0 1156.38 37.00 -10 3 0 1219.28 36.10 -10 3 0 1182.08 42.70 11 -3 0 6.20 4.90 -11 -3 0 17.10 6.70 11 3 0 5.90 8.10 -11 3 0 13.70 6.00 -12 -3 0 -0.60 4.20 12 3 0 -5.70 5.60 -12 3 0 11.30 5.90 -13 -3 0 4.10 5.10 -13 3 0 -0.40 4.20 13 3 0 12.00 7.40 -14 -3 0 1.50 4.80 14 3 0 11.10 9.20 -14 3 0 12.60 6.40 -15 -3 0 4.80 7.10 -15 3 0 1.30 6.50 15 3 0 1.00 9.30 -16 -3 0 3.40 6.50 16 3 0 2.90 11.40 -16 3 0 24.60 10.50 0 -4 0 942.71 22.10 0 -4 0 1014.00 28.00 0 4 0 1033.10 29.10 0 4 0 1093.39 27.80 1 -4 0 375.96 12.50 1 -4 0 390.96 14.70 -1 -4 0 351.46 15.70 1 -4 0 362.66 12.70 1 -4 0 365.26 10.10 1 4 0 368.06 16.80 -1 4 0 357.16 13.50 1 4 0 369.66 14.30 -1 4 0 367.36 13.90 2 -4 0 234.18 10.10 -2 -4 0 238.18 11.30 -2 -4 0 222.18 8.60 2 -4 0 225.48 7.60 2 4 0 244.08 11.70 -2 4 0 259.97 11.30 2 4 0 235.18 14.20 -2 4 0 230.08 6.50 -2 4 0 217.98 8.60 -3 -4 0 186.48 13.00 3 -4 0 195.38 10.10 -3 -4 0 179.88 10.30 -3 -4 0 191.48 8.50 3 4 0 204.88 11.70 3 4 0 206.68 14.40 -3 4 0 186.08 6.20 -3 4 0 192.88 9.50 -3 4 0 196.78 10.10 -4 -4 0 292.67 17.60 -4 -4 0 306.27 14.70 4 -4 0 295.37 13.90 -4 -4 0 308.67 12.10 -4 4 0 294.37 9.20 4 4 0 298.57 11.60 -4 4 0 292.17 13.20 4 4 0 311.87 19.20 -5 -4 0 21.50 5.10 -5 -4 0 20.90 4.10 5 -4 0 17.90 4.50 -5 -4 0 10.10 4.10 -5 4 0 14.10 2.50 5 4 0 18.60 3.70 -5 4 0 12.20 3.90 -6 -4 0 754.82 28.10 -6 -4 0 776.62 33.80 -6 -4 0 750.62 24.80 6 -4 0 772.72 27.60 -6 4 0 779.62 26.80 6 4 0 780.72 35.60 6 4 0 760.12 23.10 -6 4 0 766.22 21.10 -7 -4 0 173.88 13.40 -7 -4 0 167.98 18.00 7 -4 0 200.18 13.60 -7 -4 0 197.98 12.50 -7 4 0 183.18 12.60 -7 4 0 196.58 9.80 7 4 0 189.18 10.70 7 4 0 186.28 17.50 -8 -4 0 21.30 7.60 -8 -4 0 11.30 4.60 8 -4 0 12.90 4.90 -8 4 0 11.80 4.30 8 4 0 12.90 3.80 8 4 0 15.40 7.10 -8 4 0 10.90 3.10 -9 -4 0 55.29 11.00 -9 4 0 49.99 9.10 9 4 0 60.69 16.80 -9 4 0 53.19 5.90 -10 -4 0 5.10 3.90 10 4 0 -1.20 5.70 -10 4 0 8.20 4.90 -10 4 0 6.40 3.30 -11 -4 0 74.89 12.10 11 4 0 108.39 22.30 -11 4 0 87.09 11.40 -12 -4 0 -0.30 4.30 12 4 0 12.50 9.60 -12 4 0 9.40 5.00 -13 -4 0 8.20 6.60 13 4 0 10.00 6.10 -13 4 0 3.20 3.80 -14 -4 0 -2.30 5.40 -14 4 0 5.10 5.50 14 4 0 -6.60 9.90 -15 -4 0 -2.50 4.60 -15 4 0 -3.40 4.90 15 4 0 -11.30 9.40 -16 -4 0 16.20 9.10 -16 4 0 43.90 10.80 0 -5 0 3.20 1.30 0 -5 0 2.80 2.60 0 -5 0 1.60 1.80 0 5 0 4.30 2.30 0 5 0 4.00 2.70 1 -5 0 1218.88 32.10 1 -5 0 1258.37 32.90 1 -5 0 1225.08 25.00 1 -5 0 1242.58 31.00 -1 -5 0 1264.87 33.50 -1 -5 0 1282.17 29.90 -1 5 0 1227.08 33.80 1 5 0 1271.57 38.40 -1 5 0 1254.47 33.70 1 5 0 1277.77 34.60 2 -5 0 6039.00 120.09 2 -5 0 6045.99 118.59 2 -5 0 6034.30 114.79 -2 -5 0 6421.96 129.29 -2 -5 0 6013.90 121.39 2 5 0 6151.68 122.89 -2 5 0 6011.10 117.79 -2 5 0 5512.55 109.69 2 5 0 6004.50 130.19 -2 5 0 6262.17 121.39 -3 -5 0 125.89 11.50 -3 -5 0 121.49 7.00 3 -5 0 111.29 7.90 -3 -5 0 125.79 9.10 -3 5 0 116.69 7.80 -3 5 0 114.99 4.70 -3 5 0 116.09 8.50 3 5 0 125.69 12.40 3 5 0 129.59 9.90 4 -5 0 111.79 8.70 -4 -5 0 109.49 11.10 -4 -5 0 97.19 8.50 -4 -5 0 112.29 7.30 4 5 0 117.29 14.90 -4 5 0 101.49 5.00 -4 5 0 109.69 8.10 5 -5 0 805.22 27.90 -5 -5 0 824.82 28.80 -5 -5 0 786.52 34.30 -5 5 0 825.12 20.30 5 5 0 815.62 36.50 -5 5 0 869.51 27.80 -6 -5 0 211.78 14.00 -6 -5 0 190.88 11.30 -6 -5 0 181.28 16.40 6 -5 0 196.18 13.10 6 5 0 197.38 10.50 -6 5 0 208.88 12.70 6 5 0 190.38 17.90 7 -5 0 391.96 24.20 -7 -5 0 399.56 20.80 -7 -5 0 411.66 18.60 -7 -5 0 430.76 25.90 7 5 0 375.56 26.90 -7 5 0 427.16 19.90 7 5 0 424.46 19.10 -7 5 0 397.96 14.30 -8 -5 0 92.39 9.50 8 -5 0 106.39 10.80 -8 -5 0 91.49 10.70 -8 5 0 101.49 7.60 -8 5 0 107.79 10.50 8 5 0 105.59 15.20 8 5 0 101.29 8.60 -9 -5 0 22.30 6.80 -9 5 0 21.00 4.50 9 5 0 15.90 7.60 -9 5 0 22.20 6.50 -10 -5 0 9.30 4.80 -10 5 0 11.10 5.20 -10 5 0 15.60 4.60 -11 -5 0 60.89 11.40 -11 5 0 51.79 7.10 11 5 0 58.09 15.80 -11 5 0 62.29 17.50 -12 -5 0 35.40 9.10 12 5 0 49.00 15.50 -12 5 0 42.90 9.90 -13 -5 0 9.20 5.80 -13 5 0 17.10 7.70 13 5 0 16.50 9.90 -14 -5 0 15.40 7.50 14 5 0 13.60 12.10 -14 5 0 18.10 7.60 -15 -5 0 13.90 7.50 15 5 0 30.30 13.40 -15 5 0 -0.50 7.00 -16 -5 0 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6.40 2 8 -16 20.20 11.40 2 8 -16 20.80 6.70 1 -8 -16 9.80 6.60 1 8 -16 8.70 12.90 1 8 -16 3.10 5.10 0 -8 -16 1.40 5.60 0 8 -16 5.40 5.00 -1 -8 -16 6.10 7.80 -1 8 -16 -7.00 5.30 -1 8 -16 0.20 5.00 -2 8 -16 -5.30 4.00 -2 8 -16 -10.30 4.60 10 0 -17 -10.50 7.70 -10 0 17 1.90 6.30 9 0 -17 42.30 9.80 -9 0 17 42.50 11.70 8 0 -17 1.30 5.00 -8 0 17 10.30 4.60 -7 0 17 34.40 6.50 7 0 -17 33.20 8.40 6 0 -17 -5.80 4.10 5 0 -17 13.90 6.50 -5 0 17 17.00 5.30 4 0 -17 2.70 4.20 -4 0 17 -3.00 3.30 -3 0 17 6.00 4.00 3 0 -17 15.40 6.80 -3 0 17 28.10 7.70 -2 0 17 12.50 6.90 -2 0 17 -7.10 2.90 2 0 -17 -4.80 3.40 -1 0 17 50.19 8.90 -1 0 17 31.50 6.20 1 0 -17 40.50 9.50 0 0 17 17.70 11.80 0 0 -17 3.90 5.80 -1 0 -17 21.70 6.70 -2 0 -17 -7.70 4.60 -3 0 -17 39.70 9.80 -4 0 -17 -10.80 6.10 -5 0 -17 35.10 11.10 -6 0 -17 -5.90 5.40 -10 -1 17 16.90 6.60 -10 1 17 38.00 10.90 -9 -1 17 42.40 8.20 9 -1 -17 24.50 7.20 9 1 -17 24.60 9.80 9 1 -17 10.20 6.90 -8 -1 17 6.70 4.60 8 -1 -17 -8.80 4.00 8 1 -17 -1.90 4.60 -7 -1 17 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12.00 5.10 6 -2 -17 11.00 6.30 6 2 -17 4.60 4.80 -6 2 17 14.30 5.20 -5 -2 17 39.50 11.60 5 -2 -17 29.10 10.40 5 2 -17 30.90 7.90 -5 2 17 36.20 5.30 -4 -2 17 18.40 5.30 4 -2 -17 17.20 7.70 -4 2 17 10.90 3.40 4 2 -17 10.20 6.00 -3 -2 17 -0.80 3.30 3 -2 -17 3.10 5.50 -3 2 17 -0.80 2.60 3 2 -17 3.50 4.70 2 -2 -17 40.40 9.30 -2 -2 17 32.70 6.60 2 2 -17 34.30 8.10 -2 2 17 36.90 4.30 1 -2 -17 -1.10 4.90 1 2 -17 13.90 6.10 -1 2 17 8.10 2.70 0 -2 -17 -5.10 4.80 0 2 -17 16.90 6.60 0 2 17 9.60 2.90 -1 -2 -17 10.50 6.00 1 2 17 16.50 3.60 -1 2 -17 7.30 6.20 -2 -2 -17 1.90 7.30 -2 2 -17 4.30 6.40 -3 -2 -17 33.50 10.90 -3 2 -17 33.10 10.00 -4 -2 -17 4.90 6.40 -4 2 -17 -11.60 5.40 -5 -2 -17 -1.90 6.50 -5 2 -17 -14.00 9.80 -6 2 -17 -6.50 6.30 -9 -3 17 25.50 7.30 9 3 -17 28.00 7.30 8 -3 -17 -2.80 5.00 -8 -3 17 5.40 4.70 8 3 -17 8.90 5.70 8 3 -17 -4.80 5.40 -7 -3 17 9.10 5.50 7 -3 -17 11.80 5.80 7 3 -17 30.30 8.20 6 -3 -17 -7.10 4.10 -6 -3 17 -6.00 3.50 6 3 -17 -1.70 4.50 5 -3 -17 1.20 5.20 -5 -3 17 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-4 -17 -1.00 5.20 -4 4 -17 4.90 5.80 -5 4 -17 -4.50 5.50 8 5 -17 1.30 6.50 -7 -5 17 10.90 6.40 7 -5 -17 27.80 7.90 7 5 -17 16.60 6.40 6 -5 -17 -1.40 4.70 -6 -5 17 6.40 5.70 6 5 -17 -0.30 5.50 6 5 -17 13.70 9.00 -5 -5 17 2.00 4.90 5 -5 -17 5.00 4.80 5 5 -17 9.80 5.00 4 -5 -17 6.60 5.40 -4 -5 17 4.10 5.20 4 5 -17 6.90 4.70 -3 -5 17 -11.10 4.30 3 -5 -17 -0.60 4.60 3 5 -17 -2.30 4.40 2 -5 -17 11.80 6.50 2 5 -17 5.40 4.90 1 -5 -17 -10.20 4.40 1 5 -17 -3.20 4.50 0 -5 -17 10.90 6.80 0 5 -17 -7.90 4.00 -1 -5 -17 -6.60 4.80 -1 5 -17 -10.30 4.00 -2 -5 -17 1.20 6.90 -2 5 -17 -1.30 5.80 -3 -5 -17 5.00 5.70 -3 5 -17 14.00 6.40 -4 5 -17 9.10 5.30 -7 -6 17 -4.30 4.60 7 6 -17 3.30 5.40 6 -6 -17 -7.50 4.70 -5 -6 17 5.80 6.30 5 6 -17 11.40 9.50 5 6 -17 -5.20 4.90 4 -6 -17 -3.50 4.30 -4 -6 17 7.90 5.00 4 6 -17 6.10 4.60 -3 -6 17 4.00 5.10 3 -6 -17 -2.80 5.10 3 6 -17 -1.80 4.70 2 -6 -17 -3.50 4.70 2 6 -17 5.30 6.10 1 -6 -17 -2.40 4.90 1 6 -17 -7.00 3.70 0 -6 -17 47.30 11.00 0 6 -17 18.60 6.50 -1 -6 -17 -2.70 5.10 -1 6 -17 -7.60 4.60 -2 6 -17 -11.50 5.70 -3 6 -17 3.20 5.60 -5 -7 17 -8.60 5.20 5 7 -17 -11.40 4.40 -4 -7 17 12.00 6.10 4 -7 -17 -10.20 4.40 4 7 -17 1.00 5.30 -3 -7 17 0.10 5.10 3 -7 -17 1.60 5.50 3 7 -17 -1.80 4.90 3 7 -17 -9.00 8.20 2 -7 -17 11.70 6.60 2 7 -17 8.90 5.60 1 -7 -17 28.00 8.20 1 7 -17 36.90 7.70 0 7 -17 9.20 5.50 -1 7 -17 1.90 5.10 -8 0 18 53.19 8.40 7 0 -18 -4.90 4.40 -7 0 18 3.60 4.80 6 0 -18 -7.70 4.20 -6 0 18 7.20 4.90 5 0 -18 -1.30 4.10 -5 0 18 0.80 6.30 -4 0 18 0.50 3.50 4 0 -18 -2.00 4.30 -3 0 18 1.40 3.60 3 0 -18 -1.20 4.70 2 0 -18 22.40 8.80 -2 0 18 38.90 6.10 1 0 -18 -10.20 5.70 -1 0 18 -1.10 3.00 0 0 -18 0.00 5.60 0 0 18 4.00 3.90 -1 0 -18 -6.40 4.30 -2 0 -18 17.40 6.70 -3 0 -18 4.70 6.10 -4 0 -18 39.10 10.10 -8 -1 18 1.00 5.20 7 -1 -18 -1.60 5.90 -7 -1 18 3.70 5.40 -7 1 18 8.80 6.40 7 1 -18 7.70 5.00 -6 -1 18 11.30 4.70 6 -1 -18 2.10 5.20 6 1 -18 -6.80 4.10 -6 1 18 -6.20 5.30 5 -1 -18 7.80 5.70 -5 1 18 13.00 4.70 5 1 -18 13.40 6.30 -4 -1 18 12.90 4.70 4 -1 -18 6.80 6.00 4 1 -18 -3.40 4.50 -4 1 18 15.60 4.80 3 -1 -18 -3.70 4.10 -3 -1 18 2.80 3.70 -3 1 18 5.40 3.70 -2 -1 18 2.30 4.20 2 -1 -18 3.80 6.60 -2 1 18 12.50 3.80 2 1 -18 7.30 9.80 -1 -1 18 -8.00 3.20 1 -1 -18 1.90 4.20 -1 1 18 1.10 3.10 0 -1 -18 -4.70 4.60 0 1 18 1.80 3.50 -1 1 -18 13.10 7.70 -2 -1 -18 -0.30 6.50 -2 1 -18 0.20 6.00 -3 -1 -18 1.70 4.80 -3 1 -18 -6.60 5.40 -4 -1 -18 4.90 6.90 -4 1 -18 4.60 7.00 -8 -2 18 20.50 6.10 -7 -2 18 43.50 7.80 7 2 -18 20.50 7.30 -6 -2 18 -3.50 4.40 6 -2 -18 -4.40 3.90 6 2 -18 -7.80 4.30 5 -2 -18 4.90 6.20 -5 -2 18 -5.50 3.90 5 2 -18 12.60 5.70 4 -2 -18 4.50 6.20 -4 -2 18 1.70 3.90 4 2 -18 -2.80 4.80 -3 -2 18 -6.90 3.50 3 -2 -18 -4.70 5.40 2 -2 -18 6.70 5.50 -2 -2 18 -4.10 3.40 2 2 -18 -5.20 3.70 1 -2 -18 8.60 6.20 1 2 -18 -1.00 4.80 0 -2 -18 21.60 8.00 -1 -2 -18 10.60 5.40 -2 -2 -18 -8.40 4.60 -2 2 -18 -10.70 5.20 -3 -2 -18 -2.30 5.20 -3 2 -18 0.80 6.00 -4 2 -18 14.50 7.00 -7 -3 18 19.80 5.50 7 3 -18 1.90 4.50 -6 -3 18 11.90 6.30 6 -3 -18 0.70 6.70 6 3 -18 15.40 6.30 -5 -3 18 26.10 5.60 5 -3 -18 -2.90 5.20 5 3 -18 -1.40 5.10 -4 -3 18 -7.80 4.20 4 -3 -18 9.70 6.60 4 3 -18 -1.90 4.90 3 -3 -18 7.20 5.90 -3 -3 18 -4.00 4.20 -2 -3 18 6.50 4.40 2 -3 -18 12.90 6.60 2 3 -18 13.20 5.80 1 -3 -18 -3.10 5.00 1 3 -18 -0.60 5.80 0 -3 -18 13.40 6.90 0 3 -18 8.10 6.20 -1 -3 -18 4.00 4.90 -1 3 -18 -10.90 4.90 -2 -3 -18 24.00 7.80 -3 3 -18 -1.50 5.50 -6 -4 18 13.10 5.90 6 4 -18 7.80 5.80 -5 -4 18 -1.30 5.10 5 -4 -18 -4.70 4.50 5 4 -18 2.40 6.60 4 -4 -18 3.50 5.00 -4 -4 18 11.70 6.30 4 4 -18 -4.60 5.70 3 -4 -18 2.00 5.50 -3 -4 18 16.60 5.70 2 -4 -18 2.90 5.90 -2 -4 18 6.00 4.70 2 4 -18 6.30 5.20 1 -4 -18 -7.40 4.20 1 4 -18 8.30 5.50 0 -4 -18 2.90 4.80 0 4 -18 -9.60 4.80 -1 -4 -18 -7.60 4.00 -1 4 -18 2.00 5.60 -2 4 -18 -1.80 6.20 -5 -5 18 -7.20 5.00 5 5 -18 4.20 5.60 -4 -5 18 1.90 5.70 4 5 -18 -7.10 4.60 -3 -5 18 1.80 4.70 2 5 -18 -1.90 4.60 1 5 -18 -1.30 4.80 0 5 -18 3.30 5.70 -1 5 -18 -2.60 5.10 4 0 -19 -8.10 5.50 3 0 -19 1.70 5.10 -3 0 19 -3.60 4.90 -2 0 19 -0.40 4.80 1 0 -19 -2.40 4.20 0 0 19 -9.20 4.70 0 0 -19 4.60 5.90 -1 0 -19 5.80 7.70 -5 -1 19 14.20 5.00 -4 -1 19 0.20 4.70 4 1 -19 0.80 4.60 -3 -1 19 9.10 5.80 3 -1 -19 3.40 5.60 3 1 -19 6.20 5.40 2 -1 -19 0.60 4.80 -2 -1 19 -9.30 4.70 2 1 -19 -3.40 5.00 -1 -1 19 -8.30 3.50 1 -1 -19 3.80 5.70 1 1 -19 -2.20 3.90 0 1 -19 -3.00 5.00 -1 1 -19 2.60 5.90 -5 -2 19 -4.10 5.20 -4 -2 19 4.20 5.20 4 2 -19 -1.40 4.80 -3 -2 19 21.10 5.50 3 2 -19 6.70 6.10 -2 -2 19 6.70 4.10 2 2 -19 -1.60 5.40 -1 -2 19 1.50 4.40 1 2 -19 0.60 6.00 0 2 -19 5.00 4.90 -1 2 -19 7.90 6.50 -3 -3 19 -6.90 3.80 3 3 -19 -5.50 4.20 -2 -3 19 -2.70 3.80 1 3 -19 -0.80 4.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 43818 _shelx_res_file ; TITL DRKR_RAHPdiM3Cl_28092021_0m_a.res in P2(1)/n shelx.res created by SHELXL-2019/3 at 12:17:01 on 30-Oct-2023 CELL 0.71073 12.3636 11.1477 13.8978 90.000 96.500 90.000 ZERR 4.00 0.0070 0.0052 0.0070 0.000 0.019 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL UNIT 76 80 8 4 8 MERG 2 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y, -z HTAB C32 O5_$1 EQIV $2 -x+3/2, y+1/2, -z+1/2 HTAB C73B O5_$2 HTAB N4 O5_$1 RIGU CL7A > C76B SIMU C71A > C76A C71B > C76B FLAT CL7A C71A > C76A FLAT CL7B C71B > C76B MORE -1 FMAP 2 PLAN 25 SIZE 0.210 0.250 0.330 ACTA BOND $H HTAB CONF MPLA 6 C21 > C26 CL2 MPLA 6 C71B > C76B CL7B MPLA 6 C71A > C76A CL7A MPLA 6 C21 > C26 CL2 MPLA 4 C2 C3 C6 C7 N1 N4 C5 MPLA 6 C71B > C76B CL7B MPLA 3 H1 C2 C7 N1 MPLA 3 H4 C3 C5 N4 LIST 4 L.S. 8 TEMP 30.00 WGHT 0.040800 0.513900 EXTI 0.009481 FVAR 1.12046 0.47213 C2 1 0.426777 0.064080 0.296625 11.00000 0.05239 0.04282 = 0.05668 -0.00709 0.00760 -0.00095 AFIX 13 H2 2 0.497527 0.024372 0.310620 11.00000 -1.20000 AFIX 0 C3 1 0.379082 0.029343 0.191240 11.00000 0.06882 0.04745 = 0.05397 -0.01056 0.01310 -0.01445 C5 1 0.508688 0.146047 0.094267 11.00000 0.05753 0.04587 = 0.05561 -0.00804 0.00580 -0.00559 C6 1 0.509935 0.259043 0.154845 11.00000 0.07038 0.04123 = 0.06053 -0.00738 0.01007 -0.00799 AFIX 23 H6A 2 0.438954 0.296682 0.142841 11.00000 -1.20000 H6B 2 0.562545 0.313999 0.132470 11.00000 -1.20000 AFIX 0 C7 1 0.537064 0.243251 0.264669 11.00000 0.05020 0.04210 = 0.06157 -0.01087 0.00532 -0.00350 PART 1 AFIX 13 H7A 2 0.600394 0.190581 0.278399 21.00000 -1.20000 PART 0 AFIX 13 PART 2 H7B 2 0.597421 0.186124 0.275903 -21.00000 -1.20000 AFIX 0 PART 0 C21 1 0.354318 0.022630 0.371990 11.00000 0.05512 0.04500 = 0.04934 -0.00864 0.00396 -0.00366 C22 1 0.380374 -0.079659 0.427161 11.00000 0.06526 0.06086 = 0.05901 0.00208 0.00585 0.00841 AFIX 43 H22 2 0.443332 -0.122056 0.418510 11.00000 -1.20000 AFIX 0 C23 1 0.314463 -0.119529 0.494630 11.00000 0.08389 0.06881 = 0.05416 0.00917 0.00494 -0.00091 AFIX 43 H23 2 0.332555 -0.188505 0.530528 11.00000 -1.20000 AFIX 0 C24 1 0.221784 -0.056073 0.508119 11.00000 0.07128 0.07437 = 0.05001 -0.00725 0.01121 -0.01237 C25 1 0.194411 0.046354 0.455752 11.00000 0.06476 0.06519 = 0.06778 -0.01246 0.01643 0.00051 AFIX 43 H25 2 0.131943 0.089007 0.465544 11.00000 -1.20000 AFIX 0 C26 1 0.260947 0.085258 0.388262 11.00000 0.06496 0.04714 = 0.06200 -0.00616 0.01027 0.00293 AFIX 43 H26 2 0.242727 0.154763 0.353105 11.00000 -1.20000 AFIX 0 C31 1 0.276224 0.099774 0.154446 11.00000 0.06494 0.09001 = 0.06332 -0.00430 -0.00196 -0.01621 AFIX 137 H31A 2 0.291534 0.184181 0.158105 11.00000 -1.50000 H31B 2 0.219379 0.081252 0.193735 11.00000 -1.50000 H31C 2 0.253316 0.078017 0.088445 11.00000 -1.50000 AFIX 0 C32 1 0.353564 -0.105435 0.187782 11.00000 0.12461 0.05557 = 0.07314 -0.01898 0.03532 -0.03341 AFIX 137 H32A 2 0.330865 -0.128892 0.122133 11.00000 -1.50000 H32B 2 0.296309 -0.122057 0.227101 11.00000 -1.50000 H32C 2 0.417556 -0.149653 0.211950 11.00000 -1.50000 AFIX 0 N1 3 0.444135 0.194004 0.308115 11.00000 0.05683 0.04513 = 0.05482 -0.01359 0.00769 -0.00627 N4 3 0.462277 0.045295 0.123362 11.00000 0.08084 0.04307 = 0.05739 -0.01415 0.02199 -0.01071 O5 4 0.554473 0.146596 0.019982 11.00000 0.08674 0.06020 = 0.06733 -0.01564 0.02895 -0.01825 CL2 5 0.138258 -0.105817 0.592999 11.00000 0.11091 0.12932 = 0.08265 0.01411 0.04086 -0.01376 PART 1 CL7A 5 0.665993 0.740426 0.403323 21.00000 0.10993 0.07231 = 0.17471 -0.05990 0.02944 -0.03804 SAME 0.02 0.04 C21 > C26 C71A 1 0.566241 0.368429 0.295785 21.00000 0.04965 0.04845 = 0.02113 -0.00401 0.00012 -0.00423 C72A 1 0.673227 0.396711 0.319706 21.00000 0.05951 0.05184 = 0.08884 -0.02298 0.01853 -0.01514 AFIX 43 H72A 2 0.726064 0.338329 0.314837 21.00000 -1.20000 AFIX 0 C73A 1 0.704566 0.510187 0.350968 21.00000 0.05938 0.06396 = 0.08302 -0.01678 0.00458 -0.01725 AFIX 43 H73A 2 0.778174 0.528912 0.362774 21.00000 -1.20000 AFIX 0 C74A 1 0.628992 0.594623 0.364625 21.00000 0.07030 0.05376 = 0.06540 -0.02666 0.01598 -0.02509 C75A 1 0.521226 0.571909 0.338187 21.00000 0.06168 0.05658 = 0.12637 -0.03741 0.02358 -0.00681 AFIX 43 H75A 2 0.469022 0.631200 0.342252 21.00000 -1.20000 AFIX 0 C76A 1 0.491770 0.457347 0.304952 21.00000 0.04600 0.05601 = 0.10847 -0.02930 0.00896 -0.00933 AFIX 43 H76A 2 0.418363 0.440537 0.288274 21.00000 -1.20000 PART 2 AFIX 0 CL7B 5 0.657098 0.728040 0.438648 -21.00000 0.08122 0.06397 = 0.13309 -0.04887 -0.00699 -0.00841 SAME 0.02 0.04 C21 > C26 C71B 1 0.570736 0.360881 0.321846 -21.00000 0.05508 0.04443 = 0.02368 -0.00456 -0.00282 -0.00140 C72B 1 0.676044 0.401451 0.333690 -21.00000 0.04780 0.05019 = 0.06651 0.00015 0.00162 0.00094 AFIX 43 H72B 2 0.730714 0.352297 0.314940 -21.00000 -1.20000 AFIX 0 C73B 1 0.703900 0.513194 0.372643 -21.00000 0.05475 0.05729 = 0.06555 -0.01437 -0.00367 -0.01559 AFIX 43 H73B 2 0.776377 0.536746 0.384069 -21.00000 -1.20000 AFIX 0 C74B 1 0.623156 0.587042 0.393596 -21.00000 0.06570 0.05531 = 0.05955 -0.02165 -0.00162 -0.00233 C75B 1 0.519431 0.547473 0.387224 -21.00000 0.06291 0.06715 = 0.13233 -0.04619 0.00893 -0.00215 AFIX 43 H75B 2 0.465714 0.596690 0.407604 -21.00000 -1.20000 AFIX 0 C76B 1 0.491807 0.434189 0.350625 -21.00000 0.05386 0.05993 = 0.11523 -0.03567 0.00921 -0.00561 AFIX 43 H76B 2 0.419875 0.408339 0.345728 -21.00000 -1.20000 AFIX 0 PART 0 H1 2 0.451831 0.208348 0.368891 11.00000 0.06081 H4 2 0.464412 -0.012561 0.082250 11.00000 0.06700 HKLF 4 REM DRKR_RAHPdiM3Cl_28092021_0m_a.res in P2(1)/n REM wR2 = 0.1275, GooF = S = 1.026, Restrained GooF = 1.009 for all data REM R1 = 0.0487 for 3378 Fo > 4sig(Fo) and 0.0902 for all 5490 data REM 292 parameters refined using 308 restraints END WGHT 0.0408 0.5139 REM Instructions for potential hydrogen bonds HTAB C32 O5_$1 HTAB C73B O5_$2 HTAB N4 O5_$1 REM Highest difference peak 0.266, deepest hole -0.351, 1-sigma level 0.032 Q1 1 0.1945 -0.0704 0.6226 11.00000 0.05 0.27 Q2 1 0.1547 -0.1701 0.5677 11.00000 0.05 0.25 Q3 1 0.3868 0.0431 0.3266 11.00000 0.05 0.18 Q4 1 0.1112 -0.0839 0.5808 11.00000 0.05 0.16 Q5 1 0.5560 0.3028 0.2980 11.00000 0.05 0.16 Q6 1 0.5201 0.1959 0.1338 11.00000 0.05 0.15 Q7 1 0.4164 0.0413 0.1586 11.00000 0.05 0.14 Q8 1 0.1817 -0.0203 0.4777 11.00000 0.05 0.14 Q9 1 0.0888 -0.0572 0.5641 11.00000 0.05 0.14 Q10 1 0.3039 -0.1038 0.1059 11.00000 0.05 0.13 Q11 1 0.5374 0.3645 0.3753 11.00000 0.05 0.12 Q12 1 0.3618 -0.0404 0.1905 11.00000 0.05 0.12 Q13 1 0.4774 0.1578 0.0006 11.00000 0.05 0.12 Q14 1 0.6067 0.2785 0.1375 11.00000 0.05 0.11 Q15 1 0.5475 0.3854 0.3122 11.00000 0.05 0.11 Q16 1 0.4923 0.2212 0.2827 11.00000 0.05 0.11 Q17 1 0.7040 0.3627 0.2394 11.00000 0.05 0.11 Q18 1 0.3184 -0.1030 0.4406 11.00000 0.05 0.11 Q19 1 0.3822 -0.1582 0.1427 11.00000 0.05 0.11 Q20 1 0.3950 0.0555 0.2417 11.00000 0.05 0.11 Q21 1 0.6176 0.3758 0.3658 11.00000 0.05 0.11 Q22 1 0.4318 0.1215 0.3027 11.00000 0.05 0.10 Q23 1 0.4363 -0.1624 0.3904 11.00000 0.05 0.10 Q24 1 0.3786 -0.0105 0.4232 11.00000 0.05 0.10 Q25 1 0.3164 0.0438 0.1570 11.00000 0.05 0.10 ; _shelx_res_checksum 41795 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C2 0.42678(13) 0.06408(14) 0.29663(12) 0.0505(4) Uani d 1 . . H H2 0.497527 0.024372 0.310620 0.061 Uiso calc 1 . . C C3 0.37908(15) 0.02934(14) 0.19124(12) 0.0563(4) Uani d 1 . . C C5 0.50869(14) 0.14605(14) 0.09427(12) 0.0531(4) Uani d 1 . . C C6 0.50994(15) 0.25904(14) 0.15484(12) 0.0572(4) Uani d 1 . . H H6A 0.438954 0.296682 0.142841 0.069 Uiso calc 1 . . H H6B 0.562545 0.313999 0.132470 0.069 Uiso calc 1 . . C C7 0.53706(13) 0.24325(13) 0.26467(12) 0.0514(4) Uani d 1 . . H H7A 0.600394 0.190581 0.278399 0.062 Uiso calc 0.472(16) A 1 H H7B 0.597421 0.186124 0.275903 0.062 Uiso calc 0.528(16) A 2 C C21 0.35432(13) 0.02263(14) 0.37199(11) 0.0500(4) Uani d 1 . . C C22 0.38037(16) -0.07966(16) 0.42716(13) 0.0618(4) Uani d 1 . . H H22 0.443332 -0.122056 0.418510 0.074 Uiso calc 1 . . C C23 0.31446(17) -0.11953(18) 0.49463(13) 0.0692(5) Uani d 1 . . H H23 0.332555 -0.188505 0.530528 0.083 Uiso calc 1 . . C C24 0.22178(16) -0.05607(18) 0.50812(13) 0.0649(5) Uani d 1 . . C C25 0.19441(16) 0.04635(17) 0.45575(14) 0.0652(5) Uani d 1 . . H H25 0.131943 0.089007 0.465544 0.078 Uiso calc 1 . . C C26 0.26095(15) 0.08526(15) 0.38826(13) 0.0578(4) Uani d 1 . . H H26 0.242727 0.154763 0.353105 0.069 Uiso calc 1 . . C C31 0.27622(16) 0.0998(2) 0.15445(14) 0.0735(6) Uani d 1 . . H H31A 0.291534 0.184181 0.158105 0.110 Uiso calc 1 . . H H31B 0.219379 0.081252 0.193735 0.110 Uiso calc 1 . . H H31C 0.253316 0.078017 0.088445 0.110 Uiso calc 1 . . C C32 0.3536(2) -0.10543(17) 0.18778(15) 0.0826(7) Uani d 1 . . H H32A 0.330865 -0.128892 0.122133 0.124 Uiso calc 1 . . H H32B 0.296309 -0.122057 0.227101 0.124 Uiso calc 1 . . H H32C 0.417556 -0.149653 0.211950 0.124 Uiso calc 1 . . N N1 0.44413(11) 0.19400(12) 0.30811(11) 0.0522(3) Uani d 1 . . N N4 0.46228(13) 0.04530(13) 0.12336(11) 0.0594(4) Uani d 1 . . O O5 0.55447(11) 0.14660(11) 0.01998(9) 0.0699(4) Uani d 1 . . Cl Cl2 0.13826(6) -0.10582(7) 0.59300(5) 0.1053(3) Uani d 1 . . Cl Cl7A 0.6660(5) 0.7404(5) 0.4033(8) 0.1180(17) Uani d 0.472(16) A 1 C C71A 0.5662(9) 0.3684(10) 0.2958(6) 0.0400(14) Uani d 0.472(16) A 1 C C72A 0.6732(10) 0.3967(13) 0.3197(9) 0.066(3) Uani d 0.472(16) A 1 H H72A 0.726064 0.338329 0.314837 0.079 Uiso calc 0.472(16) A 1 C C73A 0.7046(12) 0.5102(14) 0.3510(11) 0.069(3) Uani d 0.472(16) A 1 H H73A 0.778174 0.528912 0.362774 0.083 Uiso calc 0.472(16) A 1 C C74A 0.6290(9) 0.5946(11) 0.3646(8) 0.063(2) Uani d 0.472(16) A 1 C C75A 0.5212(7) 0.5719(8) 0.3382(9) 0.081(2) Uani d 0.472(16) A 1 H H75A 0.469022 0.631200 0.342252 0.097 Uiso calc 0.472(16) A 1 C C76A 0.4918(7) 0.4573(7) 0.3050(9) 0.070(2) Uani d 0.472(16) A 1 H H76A 0.418363 0.440537 0.288274 0.084 Uiso calc 0.472(16) A 1 Cl Cl7B 0.6571(4) 0.7280(4) 0.4386(5) 0.0942(12) Uani d 0.528(16) A 2 C C71B 0.5707(8) 0.3609(9) 0.3218(6) 0.0416(13) Uani d 0.528(16) A 2 C C72B 0.6760(9) 0.4015(10) 0.3337(8) 0.055(2) Uani d 0.528(16) A 2 H H72B 0.730714 0.352297 0.314940 0.066 Uiso calc 0.528(16) A 2 C C73B 0.7039(10) 0.5132(11) 0.3726(10) 0.0600(19) Uani d 0.528(16) A 2 H H73B 0.776377 0.536746 0.384069 0.072 Uiso calc 0.528(16) A 2 C C74B 0.6232(8) 0.5870(9) 0.3936(7) 0.0609(18) Uani d 0.528(16) A 2 C C75B 0.5194(7) 0.5475(7) 0.3872(9) 0.088(2) Uani d 0.528(16) A 2 H H75B 0.465714 0.596690 0.407604 0.105 Uiso calc 0.528(16) A 2 C C76B 0.4918(6) 0.4342(7) 0.3506(8) 0.076(2) Uani d 0.528(16) A 2 H H76B 0.419875 0.408339 0.345728 0.092 Uiso calc 0.528(16) A 2 H H1 0.4518(14) 0.2083(16) 0.3689(14) 0.061(5) Uiso d 1 . . H H4 0.4644(15) -0.0126(17) 0.0823(14) 0.067(5) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C2 0.0524(9) 0.0428(8) 0.0567(9) -0.0010(7) 0.0076(7) -0.0071(7) C3 0.0688(11) 0.0474(8) 0.0540(9) -0.0144(8) 0.0131(8) -0.0106(7) C5 0.0575(10) 0.0459(8) 0.0556(9) -0.0056(7) 0.0058(8) -0.0080(7) C6 0.0704(11) 0.0412(8) 0.0605(10) -0.0080(7) 0.0101(8) -0.0074(7) C7 0.0502(9) 0.0421(8) 0.0616(10) -0.0035(7) 0.0053(7) -0.0109(7) C21 0.0551(10) 0.0450(8) 0.0493(8) -0.0037(7) 0.0040(7) -0.0086(6) C22 0.0653(11) 0.0609(10) 0.0590(10) 0.0084(8) 0.0058(8) 0.0021(8) C23 0.0839(14) 0.0688(12) 0.0542(10) -0.0009(10) 0.0049(10) 0.0092(9) C24 0.0713(12) 0.0744(12) 0.0500(9) -0.0124(10) 0.0112(8) -0.0072(9) C25 0.0648(12) 0.0652(11) 0.0678(11) 0.0005(9) 0.0164(9) -0.0125(9) C26 0.0650(11) 0.0471(9) 0.0620(10) 0.0029(8) 0.0103(8) -0.0062(7) C31 0.0649(12) 0.0900(14) 0.0633(11) -0.0162(10) -0.0020(9) -0.0043(10) C32 0.1246(19) 0.0556(11) 0.0731(13) -0.0334(11) 0.0353(12) -0.0190(9) N1 0.0568(8) 0.0451(7) 0.0548(8) -0.0063(6) 0.0077(6) -0.0136(6) N4 0.0808(11) 0.0431(7) 0.0574(8) -0.0107(7) 0.0220(7) -0.0142(6) O5 0.0867(9) 0.0602(7) 0.0673(8) -0.0183(6) 0.0290(7) -0.0156(6) Cl2 0.1109(5) 0.1293(6) 0.0826(4) -0.0138(4) 0.0409(4) 0.0141(4) Cl7A 0.1099(17) 0.0723(13) 0.175(4) -0.0380(12) 0.029(2) -0.060(2) C71A 0.050(2) 0.048(2) 0.021(3) -0.0042(17) 0.000(3) -0.004(3) C72A 0.060(4) 0.052(4) 0.089(6) -0.015(3) 0.019(4) -0.023(4) C73A 0.059(4) 0.064(4) 0.083(7) -0.017(3) 0.005(4) -0.017(4) C74A 0.070(3) 0.054(3) 0.065(5) -0.025(2) 0.016(3) -0.027(3) C75A 0.062(3) 0.057(3) 0.126(7) -0.007(2) 0.024(4) -0.037(4) C76A 0.046(2) 0.056(3) 0.108(6) -0.009(2) 0.009(4) -0.029(3) Cl7B 0.0812(15) 0.0640(11) 0.133(3) -0.0084(10) -0.0070(13) -0.0489(14) C71B 0.055(2) 0.044(2) 0.024(3) -0.0014(15) -0.003(2) -0.005(2) C72B 0.048(3) 0.050(4) 0.067(3) 0.001(3) 0.002(2) 0.000(3) C73B 0.055(3) 0.057(3) 0.066(4) -0.016(2) -0.004(3) -0.014(3) C74B 0.066(3) 0.055(3) 0.060(4) -0.002(2) -0.002(3) -0.022(3) C75B 0.063(3) 0.067(4) 0.132(7) -0.002(2) 0.009(4) -0.046(4) C76B 0.054(2) 0.060(3) 0.115(6) -0.006(2) 0.009(4) -0.036(4) 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' O O 0.0106 0.0060 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C2 C21 . . 108.29(12) ? N1 C2 C3 . . 112.36(14) ? C21 C2 C3 . . 112.31(13) ? N1 C2 H2 . . 107.9 ? C21 C2 H2 . . 107.9 ? C3 C2 H2 . . 107.9 ? N4 C3 C31 . . 109.60(15) ? N4 C3 C32 . . 104.62(14) ? C31 C3 C32 . . 109.34(17) ? N4 C3 C2 . . 110.54(14) ? C31 C3 C2 . . 113.34(14) ? C32 C3 C2 . . 109.02(15) ? O5 C5 N4 . . 120.56(15) ? O5 C5 C6 . . 119.01(15) ? N4 C5 C6 . . 120.38(15) ? C5 C6 C7 . . 116.40(14) ? C5 C6 H6A . . 108.2 ? C7 C6 H6A . . 108.2 ? C5 C6 H6B . . 108.2 ? C7 C6 H6B . . 108.2 ? H6A C6 H6B . . 107.3 ? N1 C7 C71A . . 114.0(4) ? N1 C7 C6 . . 111.08(14) ? C71A C7 C6 . . 101.5(4) ? N1 C7 C71B . . 106.3(4) ? C6 C7 C71B . . 115.1(3) ? N1 C7 H7A . . 110.0 ? C71A C7 H7A . . 110.0 ? C6 C7 H7A . . 110.0 ? N1 C7 H7B . . 108.0 ? C6 C7 H7B . . 108.0 ? C71B C7 H7B . . 108.0 ? C26 C21 C22 . . 117.83(16) ? C26 C21 C2 . . 121.54(15) ? C22 C21 C2 . . 120.63(15) ? C23 C22 C21 . . 121.29(17) ? C23 C22 H22 . . 119.4 ? C21 C22 H22 . . 119.4 ? C24 C23 C22 . . 119.35(18) ? C24 C23 H23 . . 120.3 ? C22 C23 H23 . . 120.3 ? C25 C24 C23 . . 120.86(17) ? C25 C24 Cl2 . . 119.52(16) ? C23 C24 Cl2 . . 119.62(16) ? C24 C25 C26 . . 119.25(17) ? C24 C25 H25 . . 120.4 ? C26 C25 H25 . . 120.4 ? C25 C26 C21 . . 121.39(17) ? C25 C26 H26 . . 119.3 ? C21 C26 H26 . . 119.3 ? C3 C31 H31A . . 109.5 ? C3 C31 H31B . . 109.5 ? H31A C31 H31B . . 109.5 ? C3 C31 H31C . . 109.5 ? H31A C31 H31C . . 109.5 ? H31B C31 H31C . . 109.5 ? C3 C32 H32A . . 109.5 ? C3 C32 H32B . . 109.5 ? H32A C32 H32B . . 109.5 ? C3 C32 H32C . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? C7 N1 C2 . . 115.87(12) ? C7 N1 H1 . . 109.4(12) ? C2 N1 H1 . . 106.9(12) ? C5 N4 C3 . . 129.94(14) ? C5 N4 H4 . . 112.3(13) ? C3 N4 H4 . . 114.0(12) ? C72A C71A C76A . . 117.0(9) ? C72A C71A C7 . . 118.9(9) ? C76A C71A C7 . . 124.1(8) ? C71A C72A C73A . . 121.3(11) ? C71A C72A H72A . . 119.4 ? C73A C72A H72A . . 119.4 ? C74A C73A C72A . . 120.5(11) ? C74A C73A H73A . . 119.7 ? C72A C73A H73A . . 119.7 ? C73A C74A C75A . . 120.1(9) ? C73A C74A Cl7A . . 121.7(9) ? C75A C74A Cl7A . . 117.8(9) ? C74A C75A C76A . . 118.0(8) ? C74A C75A H75A . . 121.0 ? C76A C75A H75A . . 121.0 ? C71A C76A C75A . . 122.8(8) ? C71A C76A H76A . . 118.6 ? C75A C76A H76A . . 118.6 ? C76B C71B C72B . . 117.9(8) ? C76B C71B C7 . . 119.5(7) ? C72B C71B C7 . . 122.1(7) ? C71B C72B C73B . . 122.3(9) ? C71B C72B H72B . . 118.9 ? C73B C72B H72B . . 118.9 ? C74B C73B C72B . . 118.4(10) ? C74B C73B H73B . . 120.8 ? C72B C73B H73B . . 120.8 ? C75B C74B C73B . . 120.4(9) ? C75B C74B Cl7B . . 120.8(7) ? C73B C74B Cl7B . . 118.5(8) ? C74B C75B C76B . . 120.9(7) ? C74B C75B H75B . . 119.6 ? C76B C75B H75B . . 119.6 ? C71B C76B C75B . . 119.8(7) ? C71B C76B H76B . . 120.1 ? C75B C76B H76B . . 120.1 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C2 N1 . 1.470(2) ? C2 C21 . 1.525(2) ? C2 C3 . 1.564(2) ? C2 H2 . 0.9800 ? C3 N4 . 1.483(2) ? C3 C31 . 1.532(3) ? C3 C32 . 1.535(2) ? C5 O5 . 1.232(2) ? C5 N4 . 1.344(2) ? C5 C6 . 1.514(2) ? C6 C7 . 1.535(2) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? C7 N1 . 1.464(2) ? C7 C71A . 1.493(11) ? C7 C71B . 1.565(10) ? C7 H7A . 0.9800 ? C7 H7B . 0.9800 ? C21 C26 . 1.389(2) ? C21 C22 . 1.391(2) ? C22 C23 . 1.383(3) ? C22 H22 . 0.9300 ? C23 C24 . 1.377(3) ? C23 H23 . 0.9300 ? C24 C25 . 1.376(3) ? C24 Cl2 . 1.744(2) ? C25 C26 . 1.385(2) ? C25 H25 . 0.9300 ? C26 H26 . 0.9300 ? C31 H31A . 0.9600 ? C31 H31B . 0.9600 ? C31 H31C . 0.9600 ? C32 H32A . 0.9600 ? C32 H32B . 0.9600 ? C32 H32C . 0.9600 ? N1 H1 . 0.854(18) ? N4 H4 . 0.86(2) ? Cl7A C74A . 1.756(12) ? C71A C72A . 1.364(10) ? C71A C76A . 1.369(9) ? C72A C73A . 1.379(10) ? C72A H72A . 0.9300 ? C73A C74A . 1.355(10) ? C73A H73A . 0.9300 ? C74A C75A . 1.365(9) ? C75A C76A . 1.392(8) ? C75A H75A . 0.9300 ? C76A H76A . 0.9300 ? Cl7B C74B . 1.726(11) ? C71B C76B . 1.367(8) ? C71B C72B . 1.371(9) ? C72B C73B . 1.386(9) ? C72B H72B . 0.9300 ? C73B C74B . 1.351(9) ? C73B H73B . 0.9300 ? C74B C75B . 1.350(8) ? C75B C76B . 1.390(7) ? C75B H75B . 0.9300 ? C76B H76B . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C32 H32A O5 3_655 0.96 2.57 3.253(3) 129 yes C73B H73B O5 2_655 0.93 2.65 3.515(13) 155 yes N4 H4 O5 3_655 0.86(2) 2.06(2) 2.914(2) 171.7(17) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 C2 C3 N4 . . . . 70.74(17) ? C21 C2 C3 N4 . . . . -166.89(13) ? N1 C2 C3 C31 . . . . -52.76(19) ? C21 C2 C3 C31 . . . . 69.62(18) ? N1 C2 C3 C32 . . . . -174.79(15) ? C21 C2 C3 C32 . . . . -52.41(19) ? O5 C5 C6 C7 . . . . -134.43(18) ? N4 C5 C6 C7 . . . . 42.8(2) ? C5 C6 C7 N1 . . . . -76.04(18) ? C5 C6 C7 C71A . . . . 162.5(4) ? C5 C6 C7 C71B . . . . 163.1(4) ? N1 C2 C21 C26 . . . . 45.9(2) ? C3 C2 C21 C26 . . . . -78.75(19) ? N1 C2 C21 C22 . . . . -133.83(16) ? C3 C2 C21 C22 . . . . 101.51(18) ? C26 C21 C22 C23 . . . . 1.4(3) ? C2 C21 C22 C23 . . . . -178.88(16) ? C21 C22 C23 C24 . . . . -0.6(3) ? C22 C23 C24 C25 . . . . -0.3(3) ? C22 C23 C24 Cl2 . . . . 179.97(15) ? C23 C24 C25 C26 . . . . 0.4(3) ? Cl2 C24 C25 C26 . . . . -179.84(14) ? C24 C25 C26 C21 . . . . 0.4(3) ? C22 C21 C26 C25 . . . . -1.2(3) ? C2 C21 C26 C25 . . . . 179.01(15) ? C71A C7 N1 C2 . . . . -167.4(4) ? C6 C7 N1 C2 . . . . 78.68(18) ? C71B C7 N1 C2 . . . . -155.4(4) ? C21 C2 N1 C7 . . . . 161.36(14) ? C3 C2 N1 C7 . . . . -74.02(19) ? O5 C5 N4 C3 . . . . -161.09(18) ? C6 C5 N4 C3 . . . . 21.7(3) ? C31 C3 N4 C5 . . . . 58.5(2) ? C32 C3 N4 C5 . . . . 175.64(19) ? C2 C3 N4 C5 . . . . -67.1(2) ? N1 C7 C71A C72A . . . . 135.9(6) ? C6 C7 C71A C72A . . . . -104.6(6) ? N1 C7 C71A C76A . . . . -42.0(7) ? C6 C7 C71A C76A . . . . 77.5(6) ? C76A C71A C72A C73A . . . . -0.5(9) ? C7 C71A C72A C73A . . . . -178.5(8) ? C71A C72A C73A C74A . . . . 4.2(14) ? C72A C73A C74A C75A . . . . -6.7(16) ? C72A C73A C74A Cl7A . . . . -179.4(7) ? C73A C74A C75A C76A . . . . 5.3(13) ? Cl7A C74A C75A C76A . . . . 178.3(5) ? C72A C71A C76A C75A . . . . -0.8(9) ? C7 C71A C76A C75A . . . . 177.1(6) ? C74A C75A C76A C71A . . . . -1.5(10) ? N1 C7 C71B C76B . . . . -38.5(6) ? C6 C7 C71B C76B . . . . 85.0(6) ? N1 C7 C71B C72B . . . . 150.0(6) ? C6 C7 C71B C72B . . . . -86.5(6) ? C76B C71B C72B C73B . . . . -0.5(8) ? C7 C71B C72B C73B . . . . 171.1(7) ? C71B C72B C73B C74B . . . . -4.4(12) ? C72B C73B C74B C75B . . . . 7.6(13) ? C72B C73B C74B Cl7B . . . . -178.0(7) ? C73B C74B C75B C76B . . . . -6.0(12) ? Cl7B C74B C75B C76B . . . . 179.7(5) ? C72B C71B C76B C75B . . . . 2.3(8) ? C7 C71B C76B C75B . . . . -169.6(6) ? C74B C75B C76B C71B . . . . 0.9(10) ? _cod_database_fobs_code 2022956