#------------------------------------------------------------------------------ #$Date: 2024-05-22 04:54:40 +0300 (Wed, 22 May 2024) $ #$Revision: 291981 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023138.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_2023138 loop_ _publ_author_name 'Theppitak, Chatphorn' 'Laksee, Sakchai' 'Chainok, Kittipong' _publ_section_title ; Synthesis, crystal structure and properties of poly[di-\m3-chlorido-di-\m2-chlorido-bis[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)] ; _journal_coeditor_code WM5718 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024004274 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Cd2 Cl4 (C13 H12 N2)]' _chemical_formula_moiety 'C13 H12 Cd2 Cl4 N2' _chemical_formula_sum 'C13 H12 Cd2 Cl4 N2' _chemical_formula_weight 562.85 _chemical_name_systematic Poly[di-\m~3~-chlorido-di-\m~2~-chlorido-[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)] _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 _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5-alpha (compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635) ; _cell_angle_alpha 107.5660(10) _cell_angle_beta 100.5230(10) _cell_angle_gamma 106.7990(10) _cell_formula_units_Z 2 _cell_length_a 6.8597(2) _cell_length_b 10.8855(4) _cell_length_c 12.8106(5) _cell_measurement_reflns_used 1412 _cell_measurement_temperature 296 _cell_measurement_theta_max 25.242 _cell_measurement_theta_min 3.157 _cell_volume 834.02(5) _computing_cell_refinement ; SAINT (Bruker, 2019) ; _computing_data_collection ; APEX4 (Bruker, 2019) ; _computing_data_reduction ; SAINT (Bruker, 2019) ; _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 ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/4 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296 _diffrn_detector 'Bruker PHOTON 200 area detector' _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle KAPPA diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST CMOS PHOTON II' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_unetI/netI 0.0336 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 20153 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.393 _diffrn_reflns_theta_min 3.157 _diffrn_source 'sealed x-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 3.182 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6958 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.241 _exptl_crystal_description block _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.725 _refine_diff_density_min -0.407 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 3418 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0303 _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^)+(0.0267P)^2^+0.7296P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0655 _reflns_number_gt 2553 _reflns_number_total 3418 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5718.cif _cod_data_source_block I _cod_database_code 2023138 _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 0.598 _shelx_estimated_absorpt_t_max 0.664 _shelx_hkl_file ; 1 0 0 260.67 5.80 -2 0 0 1.40 1.90 -2 0 0 0.70 1.70 -2 0 0 1.20 2.10 -2 0 0 0.10 1.70 2 0 0 1.50 2.00 2 0 0 0.90 1.70 2 0 0 2.60 2.20 2 0 0 3.20 1.80 -3 0 0 1701.53 33.30 -3 0 0 1672.63 31.60 -3 0 0 1685.13 33.10 -3 0 0 1697.23 32.60 3 0 0 1701.33 32.80 3 0 0 1717.63 31.60 3 0 0 1689.33 32.50 3 0 0 1699.83 33.00 -4 0 0 90.59 7.00 -4 0 0 94.09 6.90 -4 0 0 97.09 7.40 -4 0 0 105.09 8.00 4 0 0 88.49 7.10 4 0 0 90.49 8.00 4 0 0 101.69 7.60 4 0 0 94.99 7.00 -5 0 0 70.99 9.00 -5 0 0 70.79 7.80 -5 0 0 86.29 8.90 -5 0 0 69.59 8.80 5 0 0 73.09 8.50 5 0 0 71.39 8.20 5 0 0 80.59 9.40 5 0 0 73.89 8.50 -6 0 0 17.80 6.50 -6 0 0 21.90 6.80 -6 0 0 22.90 6.40 -6 0 0 22.20 6.80 6 0 0 23.50 7.00 6 0 0 6.40 6.70 6 0 0 27.00 8.70 6 0 0 22.20 6.70 -7 0 0 58.59 9.70 -7 0 0 57.99 10.60 -7 0 0 59.89 9.70 -7 0 0 58.29 11.00 7 0 0 62.89 11.50 7 0 0 73.09 9.50 7 0 0 58.09 11.60 7 0 0 62.59 10.60 8 -1 0 31.80 13.20 8 -1 0 13.30 13.50 8 -1 0 -10.90 11.20 -8 1 0 7.80 13.00 -8 1 0 41.30 11.90 -8 1 0 7.20 11.20 -8 1 0 40.10 13.20 7 -1 0 2.30 8.30 7 -1 0 -9.10 7.40 7 -1 0 -9.50 7.70 7 -1 0 0.40 8.10 -7 1 0 -6.60 7.40 -7 1 0 -9.70 7.60 -7 1 0 -5.30 7.00 -7 1 0 0.70 8.00 6 -1 0 -10.80 5.10 6 -1 0 -6.70 5.80 6 -1 0 -10.80 5.30 6 -1 0 1.00 5.40 -6 1 0 0.30 4.90 -6 1 0 13.90 5.60 -6 1 0 4.60 5.80 -6 1 0 -5.30 5.00 5 -1 0 210.98 11.30 5 -1 0 194.48 11.60 5 -1 0 189.28 10.80 5 -1 0 212.88 11.10 -5 1 0 192.08 10.80 -5 1 0 211.68 11.30 -5 1 0 198.18 10.90 -5 1 0 194.78 11.80 4 -1 0 134.99 8.20 4 -1 0 136.39 7.70 4 -1 0 127.89 8.00 4 -1 0 134.59 8.10 -4 1 0 121.29 7.80 -4 1 0 136.69 7.70 -4 1 0 134.59 7.80 -4 1 0 137.59 7.50 3 -1 0 40.00 4.50 3 -1 0 38.10 4.00 3 -1 0 37.60 4.50 3 -1 0 38.50 4.90 -3 1 0 42.60 4.30 -3 1 0 33.90 4.40 -3 1 0 33.50 4.40 -3 1 0 37.70 3.80 2 -1 0 769.32 15.90 2 -1 0 754.02 15.10 2 -1 0 742.43 15.90 2 -1 0 735.63 15.20 -2 1 0 748.03 15.20 -2 1 0 752.32 15.90 -2 1 0 763.82 15.90 -2 1 0 746.83 15.10 1 -1 0 54.59 2.10 1 -1 0 55.39 2.40 1 -1 0 53.69 2.90 -1 1 0 52.39 3.00 -1 1 0 50.79 2.10 -1 -1 0 880.31 16.70 -1 -1 0 847.42 16.00 -1 -1 0 832.22 16.60 1 1 0 826.62 14.40 1 1 0 829.62 15.90 1 1 0 843.42 16.60 1 1 0 882.01 16.70 -2 -1 0 209.98 7.40 -2 -1 0 212.18 8.10 -2 -1 0 209.98 6.30 -2 -1 0 207.48 7.80 2 1 0 208.68 7.40 2 1 0 208.18 8.30 2 1 0 212.38 8.10 2 1 0 211.38 6.30 -3 -1 0 2540.85 47.70 -3 -1 0 2592.84 47.10 -3 -1 0 2494.55 53.39 -3 -1 0 2600.64 44.60 3 1 0 2567.64 47.70 3 1 0 2591.74 46.70 3 1 0 2551.94 47.50 3 1 0 2604.94 44.50 -4 -1 0 5.10 3.50 -4 -1 0 6.30 3.60 -4 -1 0 5.70 3.20 -4 -1 0 7.00 3.30 4 1 0 8.10 3.50 4 1 0 1.10 3.20 4 1 0 7.00 3.60 4 1 0 3.80 4.10 -5 -1 0 45.10 8.40 -5 -1 0 35.90 6.50 -5 -1 0 38.00 7.00 -5 -1 0 47.20 6.10 5 1 0 46.90 6.80 5 1 0 37.30 5.70 5 1 0 30.60 6.70 5 1 0 32.90 6.40 -6 -1 0 343.17 15.30 -6 -1 0 350.46 17.70 -6 -1 0 342.17 18.10 -6 -1 0 347.57 17.60 6 1 0 358.66 18.30 6 1 0 350.16 16.90 6 1 0 353.26 16.20 6 1 0 353.26 17.50 -7 -1 0 -2.20 8.00 -7 -1 0 22.70 10.10 -7 -1 0 25.40 9.90 -7 -1 0 10.30 9.30 7 1 0 3.70 10.60 7 1 0 6.10 8.30 7 1 0 16.90 9.20 7 1 0 10.10 10.90 8 -2 0 4.30 12.00 8 -2 0 -3.30 12.20 8 -2 0 17.30 10.90 8 -2 0 -4.60 11.50 -8 2 0 12.00 10.60 -8 2 0 16.80 11.20 -8 2 0 19.40 11.30 -8 2 0 11.10 10.30 7 -2 0 201.88 17.30 7 -2 0 213.38 16.90 7 -2 0 211.18 16.10 7 -2 0 231.68 16.80 -7 2 0 222.38 16.60 -7 2 0 226.18 16.50 -7 2 0 270.87 16.60 -7 2 0 210.18 15.40 6 -2 0 66.69 8.10 6 -2 0 74.19 10.00 6 -2 0 54.49 7.90 6 -2 0 55.29 8.10 -6 2 0 59.89 8.10 -6 2 0 63.99 8.10 -6 2 0 62.09 7.90 -6 2 0 77.19 10.10 5 -2 0 21.10 5.20 5 -2 0 11.80 4.10 5 -2 0 23.20 5.30 5 -2 0 20.10 5.20 -5 2 0 17.80 4.80 -5 2 0 8.50 4.20 -5 2 0 16.00 4.90 4 -2 0 259.77 10.80 4 -2 0 250.27 9.70 4 -2 0 261.07 10.20 4 -2 0 253.87 10.30 -4 2 0 256.17 10.50 -4 2 0 253.37 9.90 -4 2 0 271.47 10.80 -4 2 0 249.48 9.70 3 -2 0 9.20 2.70 3 -2 0 16.10 3.00 3 -2 0 18.30 4.00 3 -2 0 14.80 2.50 -3 2 0 13.10 2.70 -3 2 0 13.70 2.80 -3 2 0 18.30 2.90 -3 2 0 12.00 3.10 2 -2 0 74.89 5.30 2 -2 0 73.99 4.30 2 -2 0 65.09 5.00 2 -2 0 70.69 3.60 -2 2 0 76.39 4.90 -2 2 0 74.19 5.20 -2 2 0 75.89 3.80 -2 2 0 71.49 4.00 1 -2 0 30.00 1.70 1 -2 0 33.70 3.20 1 -2 0 28.50 3.00 -1 2 0 28.30 2.90 -1 2 0 30.90 1.70 -1 2 0 28.80 3.20 0 -2 0 546.25 11.50 0 -2 0 553.54 11.00 0 -2 0 544.45 11.50 0 -2 0 531.85 10.00 0 2 0 550.54 11.00 0 2 0 469.55 10.70 0 2 0 533.95 11.30 0 2 0 533.35 11.50 -1 -2 0 152.38 6.90 -1 -2 0 162.08 6.80 1 2 0 156.78 6.80 1 2 0 154.38 4.00 1 2 0 154.28 6.60 -2 -2 0 14.80 2.80 -2 -2 0 15.70 3.90 -2 -2 0 9.70 2.50 2 2 0 13.60 3.30 2 2 0 10.70 1.90 2 2 0 17.30 3.60 -3 -2 0 12.70 3.50 -3 -2 0 10.30 3.50 -3 -2 0 8.70 2.50 -3 -2 0 10.70 3.10 3 2 0 10.40 3.20 3 2 0 10.80 3.50 3 2 0 9.50 3.40 3 2 0 15.10 2.80 -4 -2 0 57.99 7.40 -4 -2 0 37.70 9.80 -4 -2 0 42.90 5.50 -4 -2 0 41.50 5.90 4 2 0 52.49 6.20 4 2 0 53.69 6.90 4 2 0 49.90 6.20 4 2 0 42.50 6.50 -5 -2 0 24.50 6.80 -5 -2 0 22.30 5.10 -5 -2 0 33.00 6.20 -5 -2 0 21.90 6.00 5 2 0 36.10 6.30 5 2 0 25.10 5.30 5 2 0 27.60 7.20 5 2 0 24.70 5.60 -6 -2 0 177.68 15.30 -6 -2 0 171.88 12.10 -6 -2 0 168.58 14.80 -6 -2 0 144.19 14.30 6 2 0 174.68 15.30 6 2 0 169.08 12.60 6 2 0 155.88 15.40 -7 -2 0 3.20 11.60 -7 -2 0 -13.00 10.40 -7 -2 0 7.70 10.30 7 2 0 -15.60 10.70 7 2 0 9.60 9.80 8 -3 0 1.40 9.50 8 -3 0 -3.00 11.20 8 -3 0 -1.70 11.90 8 -3 0 6.70 10.70 -8 3 0 6.00 9.80 -8 3 0 7.20 10.40 -8 3 0 12.60 10.10 -8 3 0 19.00 11.00 7 -3 0 159.68 17.90 7 -3 0 186.58 16.50 7 -3 0 209.88 15.00 7 -3 0 216.48 15.40 -7 3 0 175.78 14.30 -7 3 0 188.78 14.10 -7 3 0 203.58 15.10 -7 3 0 178.18 15.40 6 -3 0 3.70 4.90 6 -3 0 -0.10 5.30 6 -3 0 0.80 4.90 6 -3 0 -14.70 5.30 -6 3 0 6.60 4.70 -6 3 0 6.40 5.00 -6 3 0 5.70 4.80 -6 3 0 0.90 5.40 5 -3 0 2.00 3.60 5 -3 0 1.60 3.70 5 -3 0 3.80 3.90 5 -3 0 -2.20 4.30 -5 3 0 4.90 4.10 -5 3 0 0.60 3.70 -5 3 0 2.60 3.70 -5 3 0 3.80 4.00 4 -3 0 2054.59 37.80 4 -3 0 2110.69 41.40 4 -3 0 2032.50 38.70 4 -3 0 2056.49 41.00 -4 3 0 2071.89 38.60 -4 3 0 2069.09 40.80 -4 3 0 2049.49 37.80 -4 3 0 2008.90 40.80 3 -3 0 154.48 7.80 3 -3 0 171.18 8.00 3 -3 0 163.18 5.90 3 -3 0 168.38 6.90 -3 3 0 164.18 7.90 -3 3 0 163.48 6.00 -3 3 0 166.48 7.80 2 -3 0 14.40 3.10 2 -3 0 15.90 3.40 -2 3 0 13.90 1.70 -2 3 0 13.40 2.90 -2 3 0 13.40 2.70 -2 3 0 14.00 1.80 1 -3 0 2839.92 48.30 1 -3 0 2910.61 46.30 1 -3 0 2915.01 48.60 1 -3 0 2865.41 49.10 -1 3 0 2853.71 49.10 -1 3 0 2939.91 46.30 -1 3 0 2905.71 48.50 0 -3 0 74.09 5.30 0 -3 0 72.79 4.60 0 -3 0 69.79 3.80 0 -3 0 71.39 5.00 0 3 0 72.39 4.60 0 3 0 72.49 4.50 0 3 0 70.39 3.80 0 3 0 71.99 5.10 -1 -3 0 113.69 6.70 -1 -3 0 108.59 6.20 -1 -3 0 110.79 6.00 1 3 0 105.09 6.40 1 3 0 104.99 3.80 1 3 0 108.39 6.10 -2 -3 0 48.10 5.90 -2 -3 0 41.30 5.10 -2 -3 0 41.20 5.30 2 3 0 37.20 3.20 2 3 0 45.60 5.70 2 3 0 46.50 5.60 2 3 0 39.10 2.90 -3 -3 0 274.77 11.20 -3 -3 0 264.37 11.50 -3 -3 0 266.27 12.00 3 3 0 279.97 11.80 3 3 0 272.37 8.00 3 3 0 259.27 12.10 -4 -3 0 71.39 8.00 -4 -3 0 69.99 8.30 -4 -3 0 76.29 8.50 4 3 0 55.89 7.30 4 3 0 71.89 6.30 4 3 0 72.59 8.10 -5 -3 0 5.90 6.30 -5 -3 0 4.40 5.40 -5 -3 0 -1.50 6.10 5 3 0 2.40 5.70 5 3 0 -4.30 4.30 5 3 0 1.40 6.40 -6 -3 0 37.60 10.30 -6 -3 0 50.79 9.90 -6 -3 0 47.20 9.90 6 3 0 39.00 7.60 6 3 0 44.50 10.00 6 3 0 57.49 10.00 8 -4 0 31.70 11.70 8 -4 0 45.20 11.50 8 -4 0 31.30 10.80 8 -4 0 5.40 11.20 -8 4 0 45.80 11.30 -8 4 0 16.40 11.70 -8 4 0 19.30 11.10 -8 4 0 32.60 9.40 7 -4 0 -0.10 7.50 7 -4 0 -4.10 6.80 7 -4 0 -1.80 8.10 7 -4 0 2.60 6.80 -7 4 0 5.60 6.10 -7 4 0 2.40 6.50 -7 4 0 6.00 7.80 -7 4 0 3.40 6.80 6 -4 0 180.08 12.70 6 -4 0 182.88 11.00 6 -4 0 182.48 12.80 6 -4 0 172.68 11.80 -6 4 0 184.88 10.70 -6 4 0 204.28 13.10 -6 4 0 166.18 14.70 -6 4 0 137.29 12.90 5 -4 0 19.10 5.20 5 -4 0 19.50 4.20 5 -4 0 16.70 4.60 5 -4 0 16.50 4.20 -5 4 0 14.70 4.30 -5 4 0 16.40 5.40 -5 4 0 20.00 4.30 -5 4 0 23.50 4.80 4 -4 0 448.16 13.20 4 -4 0 423.66 14.60 -4 4 0 435.36 14.50 -4 4 0 437.26 11.50 -4 4 0 414.46 14.60 3 -4 0 94.29 5.80 3 -4 0 94.49 6.90 3 -4 0 99.49 6.70 -3 4 0 88.29 6.60 -3 4 0 95.69 4.40 -3 4 0 93.19 4.10 -3 4 0 102.79 6.60 2 -4 0 89.19 5.80 2 -4 0 96.89 6.10 -2 4 0 90.99 6.10 -2 4 0 102.29 7.40 -2 4 0 90.09 3.50 1 -4 0 4588.94 74.19 1 -4 0 4395.26 71.99 1 -4 0 4444.76 75.19 1 -4 0 4527.65 74.69 -1 4 0 4512.75 75.39 -1 4 0 4560.94 74.59 -1 4 0 4470.55 73.89 -1 4 0 4520.85 72.09 0 -4 0 33.50 3.40 0 -4 0 41.00 4.80 0 -4 0 39.30 4.40 0 -4 0 22.80 4.00 0 4 0 34.30 4.00 0 4 0 29.90 3.90 0 4 0 35.30 4.60 0 4 0 37.30 3.60 -1 -4 0 219.68 9.20 -1 -4 0 224.48 9.90 -1 -4 0 216.78 9.00 1 4 0 227.88 9.40 1 4 0 212.08 6.00 1 4 0 224.48 9.10 -2 -4 0 1864.21 38.40 -2 -4 0 1849.61 38.30 -2 -4 0 1866.81 37.00 -2 -4 0 1822.42 36.90 2 4 0 1854.11 30.80 2 4 0 1849.11 31.00 2 4 0 1900.81 38.50 2 4 0 1842.12 38.60 -3 -4 0 0.80 3.50 -3 -4 0 -1.70 3.40 -3 -4 0 -4.90 3.60 3 4 0 14.00 4.30 3 4 0 -4.60 3.70 3 4 0 1.80 2.10 3 4 0 2.40 2.50 -4 -4 0 -0.60 4.00 -4 -4 0 1.40 5.10 -4 -4 0 11.40 5.10 4 4 0 9.20 6.10 4 4 0 -2.00 3.30 4 4 0 -6.10 5.00 4 4 0 2.20 3.30 -5 -4 0 34.90 7.80 -5 -4 0 45.60 8.50 -5 -4 0 41.10 8.10 5 4 0 49.70 7.80 5 4 0 34.90 8.80 5 4 0 44.10 5.70 5 4 0 41.50 5.90 -6 -4 0 35.60 9.10 -6 -4 0 26.90 10.90 -6 -4 0 36.20 12.60 6 4 0 44.50 11.10 6 4 0 40.60 8.00 6 4 0 28.20 7.10 8 -5 0 -5.00 9.40 8 -5 0 -3.50 10.30 -8 5 0 -3.30 8.20 -8 5 0 12.20 11.10 -8 5 0 13.20 9.70 7 -5 0 0.30 7.90 7 -5 0 -2.40 6.60 7 -5 0 2.60 6.70 -7 5 0 -2.50 6.90 -7 5 0 4.40 5.70 -7 5 0 -6.80 7.40 6 -5 0 157.88 11.80 6 -5 0 149.88 12.00 6 -5 0 143.39 18.80 -6 5 0 191.58 12.00 -6 5 0 176.48 9.80 -6 5 0 172.28 12.80 5 -5 0 61.79 7.50 5 -5 0 57.09 7.40 5 -5 0 48.00 6.40 -5 5 0 41.20 6.40 -5 5 0 52.69 6.00 -5 5 0 71.69 7.70 4 -5 0 129.69 9.00 4 -5 0 119.69 8.60 4 -5 0 127.69 7.50 -4 5 0 121.99 5.40 -4 5 0 119.89 5.60 -4 5 0 133.19 8.60 -4 5 0 124.79 8.50 3 -5 0 649.74 17.90 3 -5 0 629.34 17.90 -3 5 0 637.84 12.60 -3 5 0 638.84 17.80 -3 5 0 633.94 17.70 -3 5 0 632.74 12.50 2 -5 0 182.58 5.80 2 -5 0 185.88 8.50 2 -5 0 194.68 8.80 2 -5 0 191.08 8.30 -2 5 0 188.08 5.80 -2 5 0 182.88 8.50 -2 5 0 189.88 8.60 1 -5 0 7.10 2.90 1 -5 0 6.20 2.80 1 -5 0 7.20 2.90 1 -5 0 5.50 2.20 -1 5 0 8.40 2.80 -1 5 0 6.50 2.30 -1 5 0 7.00 2.60 -1 5 0 8.70 2.50 0 -5 0 181.58 6.90 0 -5 0 181.18 8.20 0 -5 0 192.08 9.10 0 -5 0 184.78 8.60 0 5 0 184.88 8.70 0 5 0 186.38 6.90 0 5 0 179.78 8.30 -1 -5 0 41.30 5.70 -1 -5 0 49.10 6.00 -1 -5 0 52.79 6.60 1 5 0 57.29 6.20 1 5 0 50.69 3.90 1 5 0 53.59 6.60 -2 -5 0 923.21 23.20 -2 -5 0 940.71 24.80 -2 -5 0 887.01 24.00 -2 -5 0 890.71 23.20 2 5 0 928.51 16.40 2 5 0 907.11 24.30 2 5 0 896.91 16.50 -3 -5 0 -0.20 4.90 -3 -5 0 5.10 5.20 -3 -5 0 -5.50 4.00 -3 -5 0 -4.80 3.70 3 5 0 2.30 4.10 3 5 0 -3.90 4.60 -4 -5 0 13.40 6.20 -4 -5 0 20.60 6.20 -4 -5 0 9.00 6.30 -4 -5 0 10.90 5.10 4 5 0 11.10 6.70 4 5 0 26.60 7.40 -5 -5 0 307.97 17.90 -5 -5 0 323.27 19.00 -5 -5 0 357.36 19.10 -5 -5 0 352.86 19.80 5 5 0 336.07 18.00 5 5 0 354.46 21.50 -6 -5 0 6.30 11.80 -6 -5 0 7.00 12.30 -6 -5 0 4.60 10.70 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39.90 11.30 1 -4 15 74.19 14.10 1 -4 15 98.09 14.70 -4 -3 15 30.70 13.70 -4 -3 15 28.90 9.90 -4 -3 15 16.80 12.00 -3 -3 15 1.60 6.60 -3 -3 15 -19.10 11.70 -3 -3 15 -5.40 6.60 -3 -3 15 -6.60 9.10 -3 -3 15 -14.20 9.00 -2 -3 15 11.60 9.00 -2 -3 15 19.90 8.30 -2 -3 15 1.40 11.80 -1 -3 15 1.60 11.20 -1 -3 15 18.60 7.20 -1 -3 15 5.70 8.60 -1 -3 15 2.20 6.80 0 -3 15 24.60 11.40 0 -3 15 31.00 10.90 -1 3 -15 131.09 16.40 1 -3 15 151.58 17.10 1 -3 15 117.99 15.50 -4 -2 15 23.90 12.20 -4 -2 15 35.40 13.70 -4 -2 15 18.70 9.20 -3 -2 15 15.90 6.90 -3 -2 15 -0.80 7.10 -3 -2 15 18.30 9.90 -3 -2 15 -24.90 10.40 -2 -2 15 79.89 10.10 -2 -2 15 79.09 10.20 -2 -2 15 76.89 14.50 -1 -2 15 -11.00 8.80 -1 -2 15 14.10 6.80 -1 -2 15 -2.20 10.90 -1 -2 15 9.10 6.50 0 2 -15 -7.60 10.60 0 -2 15 17.30 10.40 0 -2 15 18.70 11.60 -4 -1 15 53.69 15.40 -4 -1 15 37.70 10.20 -4 -1 15 78.59 13.70 -3 -1 15 97.49 12.30 -3 -1 15 94.19 11.80 -3 -1 15 100.49 16.40 -2 -1 15 -15.80 10.60 -2 -1 15 -14.70 8.50 -2 -1 15 -4.20 7.80 -1 -1 15 14.50 10.00 -1 -1 15 10.10 5.80 -1 -1 15 18.30 11.90 0 1 -15 35.20 12.40 0 -1 15 3.70 12.70 3 0 -15 73.19 18.20 -3 0 15 55.39 9.80 -3 0 15 63.99 11.00 -3 0 15 27.80 14.20 -2 0 15 11.10 9.20 -2 0 15 -2.80 8.10 -2 0 15 -8.50 10.80 1 0 -15 54.09 10.90 1 0 -15 22.10 12.20 -1 0 15 30.70 11.90 -1 0 15 19.90 12.40 _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' ; _shelx_hkl_checksum 8150 _shelx_res_file ; TITL KCCT77_0m_a.res in P-1 1.res created by SHELXL-2018/3 at 23:00:16 on 02-Jan-2023 REM Old TITL KCCT77_0m in P-1 CELL 0.71073 6.8597 10.8855 12.8106 107.566 100.523 106.799 ZERR 2 0.0002 0.0004 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H Cd Cl N UNIT 26 24 4 8 4 L.S. 4 PLAN 5 SIZE 0.14 0.14 0.18 TEMP 22.85 CONF BOND $H LIST 4 more -3 fmap 2 acta OMIT 1 0 0 REM REM REM WGHT 0.026700 0.729600 FVAR 0.30192 CD1 3 0.438958 0.257748 0.195231 11.00000 0.03240 0.02790 = 0.02645 0.00540 0.00518 0.01212 CD2 3 -0.174414 0.092779 0.076730 11.00000 0.02639 0.03096 = 0.03128 0.00424 0.00606 0.01317 CL1 4 0.111243 0.180341 0.270378 11.00000 0.03287 0.04266 = 0.03004 0.01068 0.00757 0.01285 CL3 4 0.468122 0.009514 0.136016 11.00000 0.03024 0.02592 = 0.02524 0.00751 0.00814 0.01149 CL4 4 0.768309 0.318378 0.113739 11.00000 0.03669 0.02916 = 0.04317 0.00965 0.01379 0.01263 CL2 4 0.153265 0.156245 -0.011973 11.00000 0.03055 0.02999 = 0.02621 0.00874 0.00557 0.01262 N1 5 0.473206 0.483886 0.223703 11.00000 0.03887 0.03131 = 0.03583 0.01159 0.01017 0.01801 N2 5 0.641521 0.396666 0.389320 11.00000 0.02790 0.03121 = 0.02654 0.00929 0.00686 0.00804 C1 1 0.408187 0.530993 0.144944 11.00000 0.06003 0.04567 = 0.03903 0.01767 0.01298 0.02989 AFIX 43 H1 2 0.322184 0.467069 0.072599 11.00000 -1.20000 AFIX 0 C2 1 0.461755 0.669857 0.165027 11.00000 0.06727 0.05722 = 0.05312 0.03569 0.02207 0.03388 AFIX 43 H2 2 0.415590 0.698893 0.107078 11.00000 -1.20000 AFIX 0 C3 1 0.584881 0.764610 0.272524 11.00000 0.05972 0.03801 = 0.06913 0.02707 0.02336 0.02135 AFIX 43 H3 2 0.622400 0.859025 0.288606 11.00000 -1.20000 AFIX 0 C4 1 0.652042 0.718334 0.356081 11.00000 0.04351 0.03349 = 0.04923 0.01368 0.01379 0.01462 AFIX 43 H4 2 0.733459 0.780776 0.429718 11.00000 -1.20000 AFIX 0 C5 1 0.596293 0.577098 0.328637 11.00000 0.03236 0.03220 = 0.03208 0.00946 0.01117 0.01368 C6 1 0.673214 0.525417 0.414597 11.00000 0.03140 0.03318 = 0.03024 0.00758 0.00874 0.00924 AFIX 43 H6 2 0.746876 0.587535 0.489373 11.00000 -1.20000 AFIX 0 C7 1 0.715795 0.345614 0.472754 11.00000 0.02966 0.03156 = 0.02767 0.00989 0.00586 0.01119 C8 1 0.827275 0.427388 0.586827 11.00000 0.03353 0.03416 = 0.03348 0.01061 0.00498 0.00585 AFIX 43 H8 2 0.863455 0.522899 0.613147 11.00000 -1.20000 AFIX 0 C9 1 0.883939 0.365485 0.660861 11.00000 0.03497 0.04964 = 0.02971 0.01372 0.00266 0.00656 AFIX 43 H9 2 0.959473 0.421358 0.736998 11.00000 -1.20000 AFIX 0 C10 1 0.833137 0.223814 0.626617 11.00000 0.03654 0.05192 = 0.04034 0.01836 0.01075 0.01666 C11 1 0.729491 0.146336 0.512839 11.00000 0.08690 0.03817 = 0.04387 0.01496 0.01047 0.02915 AFIX 43 H11 2 0.700061 0.051484 0.485576 11.00000 -1.20000 AFIX 0 C12 1 0.667719 0.205108 0.437763 11.00000 0.07864 0.03422 = 0.02909 0.00428 0.00231 0.02078 AFIX 43 H12 2 0.591889 0.148618 0.361789 11.00000 -1.20000 AFIX 0 C13 1 0.885417 0.158434 0.709978 11.00000 0.05855 0.07483 = 0.06476 0.04746 0.01598 0.02192 AFIX 137 H13A 2 0.989813 0.228147 0.779111 11.00000 -1.50000 H13B 2 0.941330 0.089598 0.676953 11.00000 -1.50000 H13C 2 0.758629 0.115638 0.727315 11.00000 -1.50000 AFIX 0 HKLF 4 REM KCCT77_0m_a.res in P-1 REM wR2 = 0.0655, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0303 for 2553 Fo > 4sig(Fo) and 0.0546 for all 3418 data REM 191 parameters refined using 0 restraints END WGHT 0.0267 0.7296 REM Highest difference peak 0.725, deepest hole -0.407, 1-sigma level 0.109 Q1 1 0.6075 0.1123 0.3207 11.00000 0.05 0.72 Q2 1 1.0239 0.0563 0.8032 11.00000 0.05 0.67 Q3 1 0.2437 0.4003 0.0552 11.00000 0.05 0.65 Q4 1 0.3724 0.7532 0.0612 11.00000 0.05 0.59 Q5 1 0.7849 -0.0251 0.4678 11.00000 0.05 0.56 ; _shelx_res_checksum 89152 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Cd Cd1 0.43896(5) 0.25775(3) 0.19523(2) 0.03039(10) Uani d 1 . . Cd Cd2 -0.17441(5) 0.09278(3) 0.07673(2) 0.03114(10) Uani d 1 . . Cl Cl1 0.11124(16) 0.18034(11) 0.27038(9) 0.0364(3) Uani d 1 . . Cl Cl3 0.46812(15) 0.00951(10) 0.13602(8) 0.0274(2) Uani d 1 . . Cl Cl4 0.76831(17) 0.31838(11) 0.11374(9) 0.0369(3) Uani d 1 . . Cl Cl2 0.15327(15) 0.15624(10) -0.01197(8) 0.0294(2) Uani d 1 . . N N1 0.4732(6) 0.4839(3) 0.2237(3) 0.0345(8) Uani d 1 . . N N2 0.6415(5) 0.3967(3) 0.3893(3) 0.0298(8) Uani d 1 . . C C1 0.4082(8) 0.5310(5) 0.1449(4) 0.0456(12) Uani d 1 . . H H1 0.322184 0.467069 0.072599 0.055 Uiso calc 1 . . C C2 0.4618(8) 0.6699(5) 0.1650(4) 0.0522(13) Uani d 1 . . H H2 0.415590 0.698893 0.107078 0.063 Uiso calc 1 . . C C3 0.5849(8) 0.7646(5) 0.2725(5) 0.0525(13) Uani d 1 . . H H3 0.622400 0.859025 0.288606 0.063 Uiso calc 1 . . C C4 0.6520(7) 0.7183(5) 0.3561(4) 0.0424(11) Uani d 1 . . H H4 0.733459 0.780776 0.429718 0.051 Uiso calc 1 . . C C5 0.5963(6) 0.5771(4) 0.3286(3) 0.0322(10) Uani d 1 . . C C6 0.6732(6) 0.5254(4) 0.4146(4) 0.0334(10) Uani d 1 . . H H6 0.746876 0.587535 0.489373 0.040 Uiso calc 1 . . C C7 0.7158(6) 0.3456(4) 0.4728(3) 0.0303(9) Uani d 1 . . C C8 0.8273(7) 0.4274(5) 0.5868(4) 0.0365(10) Uani d 1 . . H H8 0.863455 0.522899 0.613147 0.044 Uiso calc 1 . . C C9 0.8839(7) 0.3655(5) 0.6609(4) 0.0416(11) Uani d 1 . . H H9 0.959473 0.421358 0.736998 0.050 Uiso calc 1 . . C C10 0.8331(7) 0.2238(5) 0.6266(4) 0.0427(11) Uani d 1 . . C C11 0.7295(9) 0.1463(5) 0.5128(4) 0.0563(14) Uani d 1 . . H H11 0.700061 0.051484 0.485576 0.068 Uiso calc 1 . . C C12 0.6677(8) 0.2051(5) 0.4378(4) 0.0512(14) Uani d 1 . . H H12 0.591889 0.148618 0.361789 0.061 Uiso calc 1 . . C C13 0.8854(9) 0.1584(6) 0.7100(5) 0.0617(15) Uani d 1 . . H H13A 0.989813 0.228147 0.779111 0.093 Uiso calc 1 . . H H13B 0.941330 0.089598 0.676953 0.093 Uiso calc 1 . . H H13C 0.758629 0.115638 0.727315 0.093 Uiso calc 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 Cd1 0.03240(18) 0.02790(18) 0.02645(17) 0.01212(14) 0.00518(13) 0.00540(13) Cd2 0.02639(17) 0.03096(18) 0.03128(19) 0.01317(14) 0.00606(14) 0.00424(14) Cl1 0.0329(6) 0.0427(6) 0.0300(5) 0.0128(5) 0.0076(4) 0.0107(5) Cl3 0.0302(5) 0.0259(5) 0.0252(5) 0.0115(4) 0.0081(4) 0.0075(4) Cl4 0.0367(6) 0.0292(6) 0.0432(6) 0.0126(5) 0.0138(5) 0.0096(5) Cl2 0.0305(5) 0.0300(5) 0.0262(5) 0.0126(4) 0.0056(4) 0.0087(4) N1 0.039(2) 0.031(2) 0.036(2) 0.0180(17) 0.0102(17) 0.0116(17) N2 0.0279(18) 0.031(2) 0.0265(18) 0.0080(16) 0.0069(15) 0.0093(15) C1 0.060(3) 0.046(3) 0.039(3) 0.030(3) 0.013(2) 0.018(2) C2 0.067(4) 0.057(3) 0.053(3) 0.034(3) 0.022(3) 0.036(3) C3 0.060(3) 0.038(3) 0.069(4) 0.021(3) 0.023(3) 0.027(3) C4 0.044(3) 0.033(3) 0.049(3) 0.015(2) 0.014(2) 0.014(2) C5 0.032(2) 0.032(2) 0.032(2) 0.0137(19) 0.0112(19) 0.0095(19) C6 0.031(2) 0.033(3) 0.030(2) 0.009(2) 0.0087(18) 0.0076(19) C7 0.030(2) 0.032(2) 0.028(2) 0.0112(19) 0.0059(18) 0.0099(18) C8 0.034(2) 0.034(2) 0.033(2) 0.006(2) 0.0050(19) 0.011(2) C9 0.035(2) 0.050(3) 0.030(2) 0.007(2) 0.003(2) 0.014(2) C10 0.037(3) 0.052(3) 0.040(3) 0.017(2) 0.011(2) 0.018(2) C11 0.087(4) 0.038(3) 0.044(3) 0.029(3) 0.010(3) 0.015(2) C12 0.079(4) 0.034(3) 0.029(2) 0.021(3) 0.002(2) 0.004(2) C13 0.059(3) 0.075(4) 0.065(4) 0.022(3) 0.016(3) 0.047(3) 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' Cd Cd -0.8075 1.2024 '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' 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 Cl1 Cd1 Cl3 . . 93.00(3) ? Cl1 Cd1 Cl4 . . 176.14(3) ? Cl1 Cd1 Cl2 . . 86.03(3) ? Cl3 Cd1 Cl2 . . 85.58(3) ? Cl4 Cd1 Cl3 . . 83.17(3) ? Cl4 Cd1 Cl2 . . 93.13(3) ? N1 Cd1 Cl1 . . 100.54(9) ? N1 Cd1 Cl3 . . 166.29(9) ? N1 Cd1 Cl4 . . 83.26(9) ? N1 Cd1 Cl2 . . 93.16(9) ? N1 Cd1 N2 . . 72.51(12) ? N2 Cd1 Cl1 . . 87.37(8) ? N2 Cd1 Cl3 . . 110.60(9) ? N2 Cd1 Cl4 . . 94.46(8) ? N2 Cd1 Cl2 . . 162.83(8) ? Cl1 Cd2 Cl3 . 1_455 100.81(3) ? Cl1 Cd2 Cl3 . 2 176.84(3) ? Cl1 Cd2 Cl2 . 2 93.06(3) ? Cl1 Cd2 Cl2 . . 86.45(3) ? Cl3 Cd2 Cl3 1_455 2 81.21(3) ? Cl3 Cd2 Cl2 1_455 . 172.42(3) ? Cl4 Cd2 Cl1 1_455 . 94.45(4) ? Cl4 Cd2 Cl3 1_455 1_455 85.18(3) ? Cl4 Cd2 Cl3 1_455 2 88.13(3) ? Cl4 Cd2 Cl2 1_455 2 172.49(3) ? Cl4 Cd2 Cl2 1_455 . 96.53(3) ? Cl2 Cd2 Cl3 2 2 84.37(3) ? Cl2 Cd2 Cl3 2 1_455 93.30(3) ? Cl2 Cd2 Cl3 . 2 91.45(3) ? Cl2 Cd2 Cl2 2 . 84.04(3) ? Cd2 Cl1 Cd1 . . 95.92(4) ? Cd1 Cl3 Cd2 . 1_655 93.50(3) ? Cd1 Cl3 Cd2 . 2 93.98(3) ? Cd2 Cl3 Cd2 1_655 2 98.79(3) ? Cd2 Cl4 Cd1 1_655 . 97.59(4) ? Cd1 Cl2 Cd2 . . 91.47(3) ? Cd2 Cl2 Cd1 2 . 96.07(3) ? Cd2 Cl2 Cd2 2 . 95.96(3) ? C1 N1 Cd1 . . 126.8(3) ? C1 N1 C5 . . 118.1(4) ? C5 N1 Cd1 . . 114.5(3) ? C6 N2 Cd1 . . 113.0(3) ? C6 N2 C7 . . 121.8(3) ? C7 N2 Cd1 . . 125.1(2) ? N1 C1 H1 . . 118.4 ? N1 C1 C2 . . 123.2(4) ? C2 C1 H1 . . 118.4 ? C1 C2 H2 . . 120.7 ? C3 C2 C1 . . 118.6(5) ? C3 C2 H2 . . 120.7 ? C2 C3 H3 . . 120.4 ? C2 C3 C4 . . 119.3(5) ? C4 C3 H3 . . 120.4 ? C3 C4 H4 . . 120.6 ? C3 C4 C5 . . 118.8(4) ? C5 C4 H4 . . 120.6 ? N1 C5 C4 . . 122.0(4) ? N1 C5 C6 . . 118.1(4) ? C4 C5 C6 . . 119.9(4) ? N2 C6 C5 . . 121.6(4) ? N2 C6 H6 . . 119.2 ? C5 C6 H6 . . 119.2 ? C8 C7 N2 . . 124.5(4) ? C12 C7 N2 . . 117.3(4) ? C12 C7 C8 . . 118.2(4) ? C7 C8 H8 . . 120.3 ? C9 C8 C7 . . 119.3(4) ? C9 C8 H8 . . 120.3 ? C8 C9 H9 . . 118.6 ? C8 C9 C10 . . 122.8(4) ? C10 C9 H9 . . 118.6 ? C9 C10 C13 . . 121.8(4) ? C11 C10 C9 . . 116.5(4) ? C11 C10 C13 . . 121.7(5) ? C10 C11 H11 . . 119.1 ? C10 C11 C12 . . 121.7(5) ? C12 C11 H11 . . 119.1 ? C7 C12 C11 . . 121.3(4) ? C7 C12 H12 . . 119.3 ? C11 C12 H12 . . 119.3 ? C10 C13 H13A . . 109.5 ? C10 C13 H13B . . 109.5 ? C10 C13 H13C . . 109.5 ? H13A C13 H13B . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? 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 Cd1 Cl1 . 2.6221(11) ? Cd1 Cl3 . 2.6548(10) ? Cd1 Cl4 . 2.6543(11) ? Cd1 Cl2 . 2.6805(10) ? Cd1 N1 . 2.311(3) ? Cd1 N2 . 2.378(3) ? Cd2 Cl1 . 2.5729(10) ? Cd2 Cl3 2 2.7555(10) ? Cd2 Cl3 1_455 2.6874(10) ? Cd2 Cl4 1_455 2.5165(11) ? Cd2 Cl2 . 2.7074(11) ? Cd2 Cl2 2 2.6404(10) ? N1 C1 . 1.327(5) ? N1 C5 . 1.348(5) ? N2 C6 . 1.281(5) ? N2 C7 . 1.426(5) ? C1 H1 . 0.9300 ? C1 C2 . 1.377(6) ? C2 H2 . 0.9300 ? C2 C3 . 1.374(7) ? C3 H3 . 0.9300 ? C3 C4 . 1.375(7) ? C4 H4 . 0.9300 ? C4 C5 . 1.385(6) ? C5 C6 . 1.463(6) ? C6 H6 . 0.9300 ? C7 C8 . 1.388(6) ? C7 C12 . 1.375(6) ? C8 H8 . 0.9300 ? C8 C9 . 1.381(6) ? C9 H9 . 0.9300 ? C9 C10 . 1.385(6) ? C10 C11 . 1.369(6) ? C10 C13 . 1.497(6) ? C11 H11 . 0.9300 ? C11 C12 . 1.376(6) ? C12 H12 . 0.9300 ? C13 H13A . 0.9600 ? C13 H13B . 0.9600 ? C13 H13C . 0.9600 ? 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 Cd1 N1 C1 C2 . . . . -170.1(4) ? Cd1 N1 C5 C4 . . . . 173.0(3) ? Cd1 N1 C5 C6 . . . . -6.4(5) ? Cd1 N2 C6 C5 . . . . -2.2(5) ? Cd1 N2 C7 C8 . . . . -177.5(3) ? Cd1 N2 C7 C12 . . . . 0.5(5) ? N1 C1 C2 C3 . . . . -1.4(8) ? N1 C5 C6 N2 . . . . 6.0(6) ? N2 C7 C8 C9 . . . . 177.5(4) ? N2 C7 C12 C11 . . . . -178.8(5) ? C1 N1 C5 C4 . . . . 1.2(6) ? C1 N1 C5 C6 . . . . -178.3(4) ? C1 C2 C3 C4 . . . . 0.5(8) ? C2 C3 C4 C5 . . . . 1.1(7) ? C3 C4 C5 N1 . . . . -2.0(7) ? C3 C4 C5 C6 . . . . 177.4(4) ? C4 C5 C6 N2 . . . . -173.4(4) ? C5 N1 C1 C2 . . . . 0.6(7) ? C6 N2 C7 C8 . . . . -0.1(6) ? C6 N2 C7 C12 . . . . 178.0(4) ? C7 N2 C6 C5 . . . . -179.9(4) ? C7 C8 C9 C10 . . . . -0.4(7) ? C8 C7 C12 C11 . . . . -0.6(8) ? C8 C9 C10 C11 . . . . 2.6(7) ? C8 C9 C10 C13 . . . . -176.4(4) ? C9 C10 C11 C12 . . . . -3.8(8) ? C10 C11 C12 C7 . . . . 2.9(9) ? C12 C7 C8 C9 . . . . -0.6(7) ? C13 C10 C11 C12 . . . . 175.2(5) ?