#------------------------------------------------------------------------------ #$Date: 2024-08-07 01:05:21 +0300 (Wed, 07 Aug 2024) $ #$Revision: 293994 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023158.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_2023158 loop_ _publ_author_name 'Jagadeesan, Sivaraman' 'Robert, Swinton Darious' 'Venkatesan, Perumal' 'Sundararaj, Rajamanikandan' 'Soundararajan, Krishnan' 'Nithianantham, Jeeva Jasmine' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 6,6'-dimethyl-2,2'-bi-pyridine-1,1'-diium tetra-chlorido-cobaltate(II). ; _journal_coeditor_code HB8095 _journal_issue 'Pt 7' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 709 _journal_page_last 712 _journal_paper_doi 10.1107/S2056989024005152 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '(C12 H14 N2) [Co Cl4]' _chemical_formula_moiety 'C12 H14 N2 2+, Cl4 Co 2-' _chemical_formula_sum 'C12 H14 Cl4 Co N2' _chemical_formula_weight 386.98 _chemical_name_systematic ; 6,6'-Dimethyl-2,2'-bipyridine-1,1'-diium tetrachloridocobaltate(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 mixed _atom_sites_solution_primary dual _audit_creation_method SHELXL-2019/2 _cell_angle_alpha 99.458(6) _cell_angle_beta 98.020(6) _cell_angle_gamma 97.046(6) _cell_formula_units_Z 2 _cell_length_a 6.6419(16) _cell_length_b 7.6512(19) _cell_length_c 15.837(4) _cell_measurement_reflns_used 9272 _cell_measurement_temperature 301(2) _cell_measurement_theta_max 28.57 _cell_measurement_theta_min 2.73 _cell_volume 777.3(3) _computing_cell_refinement ; APEX4 and SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; APEX4 and SAINT (Bruker, 2021) ; _computing_molecular_graphics ; Platon (Spek, 2020) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2019/2 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2019/1 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 301(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_unetI/netI 0.0363 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 13285 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.571 _diffrn_reflns_theta_min 2.729 _exptl_absorpt_coefficient_mu 1.777 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.625 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.653 _exptl_crystal_description block _exptl_crystal_F_000 390 _exptl_crystal_size_max 0.208 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.043 _refine_diff_density_max 0.413 _refine_diff_density_min -0.358 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 180 _refine_ls_number_reflns 3890 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0291 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2392P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.0811 _reflns_number_gt 3661 _reflns_number_total 3890 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8095.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 2023158.cif.' _cod_database_code 2023158 _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 0.709 _shelx_estimated_absorpt_t_max 0.927 _shelx_hkl_file ; -1 0 0 14.60 1.20 -1 0 0 14.20 1.20 1 0 0 15.60 1.20 1 0 0 13.90 1.20 -2 0 0 2062.99 111.29 2 0 0 1844.02 111.09 2 0 0 2072.89 111.49 2 0 0 1876.91 111.29 3 0 0 2367.36 144.79 3 0 0 2721.43 145.29 3 0 0 2589.74 144.89 4 0 0 18.90 2.50 4 0 0 17.70 1.90 4 0 0 21.20 2.80 5 0 0 69.39 5.50 5 0 0 58.49 4.50 5 0 0 65.59 5.40 5 0 0 63.19 4.90 6 0 0 1554.74 88.19 6 0 0 1492.75 87.49 6 0 0 1504.15 87.89 6 0 0 1539.75 88.19 7 0 0 4.60 2.10 7 0 0 6.00 1.80 7 0 0 4.50 2.40 7 0 0 4.80 1.50 7 0 0 8.40 2.10 8 0 0 100.49 8.80 8 0 0 101.09 8.40 8 0 0 100.09 8.70 8 -1 0 157.78 11.70 8 -1 0 173.78 12.30 8 -1 0 141.49 11.90 7 -1 0 748.63 45.20 7 -1 0 782.82 43.80 7 -1 0 708.43 44.90 6 -1 0 1203.08 71.89 6 -1 0 1355.56 73.39 6 -1 0 1209.28 73.09 5 -1 0 978.70 55.79 5 -1 0 983.20 55.89 5 -1 0 959.60 57.39 5 -1 0 1009.60 57.49 4 -1 0 7313.27 388.96 4 -1 0 6868.71 387.96 4 -1 0 6681.33 388.76 4 -1 0 6627.34 387.56 3 -1 0 2890.81 159.58 3 -1 0 2661.23 160.08 3 -1 0 2867.21 159.08 3 -1 0 2853.41 160.08 2 -1 0 78.29 5.10 2 -1 0 74.99 4.30 2 -1 0 79.19 5.10 2 -1 0 79.29 5.10 -2 1 0 63.39 4.90 -2 1 0 74.59 4.30 -2 1 0 65.79 4.40 1 -1 0 149.29 9.50 1 -1 0 174.28 9.20 1 -1 0 171.68 9.60 1 -1 0 155.48 9.50 1 -1 0 155.38 9.30 -1 1 0 152.38 9.10 -1 1 0 155.38 9.30 0 -1 0 388.66 20.30 0 -1 0 369.06 20.40 0 -1 0 332.37 20.10 0 -1 0 350.76 20.00 0 1 0 325.67 20.30 2 1 0 2041.80 116.89 2 1 0 2086.39 117.29 2 1 0 2148.58 117.19 2 1 0 1983.10 116.89 4 1 0 4877.81 276.67 4 1 0 4686.23 276.57 4 1 0 4886.31 276.87 4 1 0 4917.81 276.67 4 1 0 5065.89 276.87 5 1 0 3228.58 181.48 5 1 0 3191.38 181.58 5 1 0 3192.78 181.68 5 1 0 3178.98 181.48 5 1 0 3162.38 181.18 6 1 0 333.17 21.10 6 1 0 320.07 20.50 6 1 0 349.47 21.10 6 1 0 328.17 21.00 6 1 0 349.96 21.20 7 1 0 304.37 19.90 7 1 0 301.17 19.80 7 1 0 304.37 19.90 7 1 0 310.67 19.80 7 1 0 315.17 19.10 8 1 0 93.39 10.50 8 1 0 110.69 9.00 8 1 0 115.89 9.00 8 1 0 102.29 8.90 8 -2 0 2.80 2.10 8 -2 0 -0.10 2.20 7 -2 0 765.32 49.20 7 -2 0 867.11 47.70 6 -2 0 288.97 18.90 6 -2 0 284.47 18.80 5 -2 0 801.32 50.09 5 -2 0 922.61 52.29 5 -2 0 909.51 51.59 4 -2 0 2896.31 165.58 4 -2 0 2945.31 166.68 4 -2 0 3047.30 166.78 -4 2 0 2809.12 166.58 3 -2 0 120.69 8.10 3 -2 0 137.39 8.80 3 -2 0 134.99 8.90 -3 2 0 148.69 9.00 -3 2 0 119.89 7.90 2 -2 0 455.85 28.30 2 -2 0 514.65 28.00 2 -2 0 460.65 28.40 -2 2 0 495.45 28.00 -2 2 0 499.45 28.60 -2 2 0 479.85 27.60 -1 -2 0 832.72 48.80 -1 -2 0 867.81 49.10 1 2 0 793.42 49.10 1 2 0 890.71 49.40 1 2 0 893.21 48.70 2 2 0 1847.22 110.09 2 2 0 2023.20 110.59 2 2 0 1940.71 109.39 2 2 0 1927.11 109.79 3 2 0 51.99 4.20 3 2 0 44.70 3.90 3 2 0 44.30 3.40 3 2 0 47.80 3.50 4 2 0 1528.95 88.29 4 2 0 1530.55 88.19 4 2 0 1556.44 88.79 4 2 0 1562.14 88.79 4 2 0 1549.54 89.09 5 2 0 421.96 25.70 5 2 0 426.96 26.50 5 2 0 431.76 26.20 5 2 0 448.36 25.80 5 2 0 414.56 26.00 6 2 0 76.79 6.20 6 2 0 79.29 6.80 6 2 0 71.29 6.40 6 2 0 75.89 6.20 6 2 0 65.99 6.30 7 2 0 402.56 24.40 7 2 0 382.16 24.30 7 2 0 411.46 25.30 7 2 0 381.96 24.40 7 2 0 383.56 25.00 8 2 0 478.25 29.70 8 2 0 433.26 29.60 8 2 0 472.05 29.60 8 2 0 474.75 30.80 8 -3 0 23.80 5.00 8 -3 0 27.30 4.90 7 -3 0 123.99 10.20 7 -3 0 126.99 13.80 6 -3 0 5.10 2.40 6 -3 0 0.20 1.80 5 -3 0 82.29 5.70 5 -3 0 88.79 7.10 5 -3 0 79.39 6.90 -5 3 0 84.89 7.00 4 -3 0 2110.89 117.49 4 -3 0 2153.08 116.29 4 -3 0 2131.59 117.39 -4 3 0 2005.50 117.59 -4 3 0 1839.72 115.99 3 -3 0 1174.78 73.69 3 -3 0 1355.86 73.79 3 -3 0 1322.07 73.09 -3 3 0 1306.17 72.59 -3 3 0 1192.68 73.89 -3 3 0 1319.77 72.99 2 -3 0 1014.40 59.89 2 -3 0 1074.59 60.29 2 -3 0 1081.09 60.19 -2 3 0 1026.90 59.59 -2 3 0 992.00 60.59 -2 3 0 1088.89 59.99 1 -3 0 2297.87 124.99 1 -3 0 1946.71 124.69 -1 3 0 2123.49 125.59 -1 3 0 2436.76 125.29 0 -3 0 13.70 1.20 0 -3 0 13.60 1.50 0 3 0 11.00 1.70 0 3 0 15.30 1.50 -1 -3 0 327.37 18.30 1 3 0 301.07 18.90 1 3 0 304.57 18.90 1 3 0 304.27 18.10 2 3 0 1202.38 66.89 2 3 0 1099.69 65.69 2 3 0 1159.88 66.59 3 3 0 3107.49 173.78 3 3 0 2989.10 172.38 3 3 0 3053.99 173.98 4 3 0 509.65 29.80 4 3 0 544.25 31.10 4 3 0 523.55 31.40 4 3 0 457.75 30.80 4 3 0 529.85 30.10 5 3 0 51.69 5.40 5 3 0 54.09 4.50 5 3 0 60.39 5.40 5 3 0 49.90 4.20 5 3 0 56.49 5.30 6 3 0 0.70 1.30 6 3 0 1.30 1.60 6 3 0 6.60 2.20 6 3 0 0.30 1.70 6 3 0 -0.20 1.70 7 3 0 66.39 5.60 7 3 0 63.79 6.00 7 3 0 62.39 6.70 7 3 0 54.79 6.20 7 3 0 56.09 5.50 8 -4 0 9.00 3.40 8 -4 0 15.10 3.90 7 -4 0 -1.70 1.80 7 -4 0 0.10 2.30 6 -4 0 3.10 2.30 6 -4 0 1.80 2.00 -6 4 0 1.90 1.70 5 -4 0 56.89 5.90 5 -4 0 67.49 6.10 -5 4 0 62.09 4.50 -5 4 0 78.59 6.60 4 -4 0 1571.54 92.99 -4 4 0 1593.54 91.69 -4 4 0 1558.44 93.19 -4 4 0 1702.13 91.29 3 -4 0 769.22 46.10 3 -4 0 747.73 46.30 -3 4 0 838.52 45.80 -3 4 0 794.32 46.70 2 -4 0 676.93 36.50 2 -4 0 596.54 36.60 -2 4 0 566.24 37.10 -2 4 0 647.04 36.60 1 -4 0 470.15 27.70 1 -4 0 490.65 28.10 -1 4 0 453.15 28.80 -1 4 0 488.15 28.50 0 -4 0 3013.40 158.68 0 -4 0 2545.85 157.88 0 4 0 2958.20 159.68 0 4 0 2670.73 159.28 -1 -4 0 75.49 5.40 1 4 0 76.09 6.20 1 4 0 82.29 6.30 -2 -4 0 780.52 42.60 2 4 0 675.23 43.40 2 4 0 745.93 43.80 3 4 0 1199.68 69.49 3 4 0 1180.48 70.19 4 4 0 43.80 4.80 4 4 0 47.40 4.80 4 4 0 52.69 5.30 4 4 0 44.80 3.60 4 4 0 45.00 3.40 4 4 0 45.60 3.20 5 4 0 162.68 10.20 5 4 0 146.09 11.40 5 4 0 158.58 11.50 5 4 0 144.79 11.70 6 4 0 402.46 24.90 6 4 0 435.76 25.20 6 4 0 407.56 26.40 6 4 0 421.46 26.80 6 4 0 406.36 27.10 7 4 0 5.80 3.20 7 4 0 5.70 2.90 7 4 0 6.90 3.20 8 -5 0 342.57 24.70 8 -5 0 361.26 25.50 7 -5 0 35.30 5.70 7 -5 0 31.80 5.10 6 -5 0 1816.52 105.89 -6 5 0 1753.62 104.19 5 -5 0 131.69 10.40 5 -5 0 121.69 10.00 -5 5 0 125.99 10.50 -5 5 0 129.99 8.80 -5 5 0 152.48 8.20 4 -5 0 858.01 53.79 4 -5 0 952.70 54.29 -4 5 0 898.21 54.59 -4 5 0 951.60 53.19 3 -5 0 523.95 30.80 -3 5 0 548.55 30.80 -3 5 0 459.25 32.00 2 -5 0 9.10 1.80 2 -5 0 7.30 2.00 -2 5 0 7.50 2.40 -2 5 0 17.10 2.60 1 -5 0 672.63 36.00 1 -5 0 605.34 36.40 -1 5 0 578.74 36.90 -1 5 0 613.44 37.60 0 -5 0 5634.84 310.47 0 -5 0 5654.13 311.07 0 -5 0 5213.58 310.07 0 5 0 5479.25 312.27 -1 -5 0 69.49 5.20 1 5 0 68.59 6.20 1 5 0 65.99 6.10 -2 -5 0 38.40 4.00 2 5 0 41.80 5.40 2 5 0 50.59 5.00 3 5 0 1994.70 111.19 3 5 0 1839.72 111.19 4 5 0 -1.00 1.70 4 5 0 -0.10 1.60 4 5 0 3.00 2.30 5 5 0 11.10 3.50 5 5 0 11.00 3.40 5 5 0 14.00 3.70 5 5 0 15.00 2.30 6 5 0 449.56 28.00 6 5 0 429.26 28.50 6 5 0 401.56 29.10 7 -6 0 10.40 3.40 7 -6 0 9.90 3.60 -7 6 0 18.50 3.90 6 -6 0 369.56 26.40 6 -6 0 399.46 26.90 -6 6 0 460.25 24.90 5 -6 0 1170.48 71.79 5 -6 0 1282.07 72.39 -5 6 0 1304.07 69.99 -5 6 0 1134.29 72.49 -5 6 0 1213.18 70.49 4 -6 0 2421.86 142.19 4 -6 0 2577.24 142.79 -4 6 0 2445.16 143.49 3 -6 0 307.27 18.30 3 -6 0 267.57 18.60 -3 6 0 310.17 18.60 -3 6 0 262.67 19.40 2 -6 0 630.04 41.50 -2 6 0 792.62 42.90 -2 6 0 728.13 43.60 1 -6 0 5649.13 318.77 -1 6 0 5866.21 319.77 -1 6 0 5354.96 320.17 0 -6 0 462.05 24.90 0 -6 0 404.16 25.10 0 -6 0 439.16 25.90 0 6 0 440.46 27.60 0 6 0 402.66 27.00 -1 -6 0 26.90 3.10 1 6 0 46.60 5.70 1 6 0 36.00 4.80 -2 -6 0 247.98 15.40 2 6 0 237.28 17.00 2 6 0 246.08 17.10 3 6 0 1543.15 93.29 3 6 0 1631.24 93.99 3 6 0 1616.94 93.69 4 6 0 171.58 13.80 4 6 0 175.58 13.50 4 6 0 182.58 14.90 5 6 0 408.36 27.40 5 6 0 409.56 27.00 5 6 0 414.36 27.80 6 6 0 72.99 7.80 6 6 0 64.49 9.00 6 6 0 73.59 8.20 7 -7 0 442.86 28.30 7 -7 0 369.36 29.70 -7 7 0 436.86 28.50 6 -7 0 13.90 3.50 6 -7 0 14.80 3.50 -6 7 0 20.90 4.20 5 -7 0 3.80 2.20 5 -7 0 6.80 2.90 -5 7 0 6.40 1.80 -5 7 0 2.00 2.50 -5 7 0 6.80 2.20 4 -7 0 688.53 44.10 4 -7 0 760.82 45.00 -4 7 0 749.33 45.90 -4 7 0 764.72 44.20 3 -7 0 61.09 6.20 3 -7 0 74.69 6.00 -3 7 0 74.79 6.40 -3 7 0 63.69 7.10 2 -7 0 843.92 50.49 2 -7 0 913.11 51.49 -2 7 0 908.71 52.09 -2 7 0 806.02 52.79 1 -7 0 3880.51 227.28 1 -7 0 4305.77 228.48 -1 7 0 3854.61 230.18 0 -7 0 421.96 24.20 0 -7 0 436.96 25.80 0 7 0 420.96 27.60 0 7 0 401.66 27.10 -1 -7 0 5.50 1.90 1 7 0 3.30 2.30 1 7 0 5.20 2.60 -2 -7 0 855.21 52.09 2 7 0 919.11 54.59 2 7 0 913.81 54.59 3 7 0 310.37 21.60 3 7 0 340.27 22.50 3 7 0 299.17 22.70 4 7 0 6.50 3.00 4 7 0 10.30 3.90 4 7 0 8.00 3.50 5 7 0 215.68 17.80 5 7 0 224.98 17.10 5 7 0 246.98 17.90 6 -8 0 162.38 13.40 -6 8 0 207.28 15.50 5 -8 0 212.28 15.20 5 -8 0 198.08 14.30 -5 8 0 193.58 15.80 4 -8 0 30.40 4.40 4 -8 0 33.00 5.10 -4 8 0 25.80 5.20 -4 8 0 21.70 3.90 -4 8 0 30.90 4.20 3 -8 0 37.90 5.20 3 -8 0 35.90 4.00 -3 8 0 41.40 6.60 -3 8 0 36.80 5.20 2 -8 0 112.69 9.10 2 -8 0 126.79 8.40 -2 8 0 112.19 9.80 -2 8 0 125.69 11.00 1 -8 0 172.18 13.20 1 -8 0 217.88 12.30 -1 8 0 204.18 15.60 -1 8 0 189.08 14.60 0 -8 0 32.80 4.30 0 8 0 44.80 6.70 0 8 0 40.60 5.90 1 8 0 1.50 2.10 1 8 0 3.40 2.30 2 8 0 880.31 56.79 2 8 0 925.71 56.29 2 8 0 967.70 57.29 3 8 0 249.38 17.90 3 8 0 234.58 18.10 3 8 0 228.08 18.30 4 8 0 344.87 32.00 4 8 0 370.06 25.90 5 -9 0 331.67 21.90 4 -9 0 6.40 3.10 -4 9 0 8.10 2.80 -4 9 0 3.40 3.20 3 -9 0 61.79 5.40 3 -9 0 57.29 6.20 -3 9 0 62.79 9.00 -3 9 0 44.20 7.10 -3 9 0 44.80 6.00 2 -9 0 344.47 24.20 -2 9 0 381.76 24.60 -2 9 0 354.56 23.60 -2 9 0 357.26 25.50 1 -9 0 23.10 3.70 -1 9 0 18.50 4.20 -1 9 0 25.60 5.40 0 -9 0 -0.10 1.70 0 9 0 3.50 2.40 0 9 0 -1.70 1.80 0 9 0 0.20 2.10 -1 -9 0 85.59 7.00 1 9 0 63.29 8.70 1 9 0 69.99 9.50 1 9 0 57.99 8.00 2 9 0 4.80 3.40 2 9 0 2.60 3.00 2 9 0 5.10 3.70 2 -10 0 46.50 6.20 -2 10 0 53.39 8.60 -2 10 0 49.40 7.50 -2 10 0 52.99 7.10 1 -10 0 86.89 7.90 -1 10 0 72.59 9.50 -1 10 0 70.39 9.90 -1 10 0 84.99 8.70 0 -10 0 17.00 3.70 0 10 0 9.80 4.40 0 10 -1 -5.00 2.70 0 10 -1 0.40 2.70 0 10 -1 -4.20 3.00 0 -10 1 -4.10 2.20 -1 10 -1 150.28 13.60 -1 10 -1 152.08 12.90 -1 10 -1 166.68 14.90 1 -10 1 171.58 12.20 -2 10 -1 61.89 9.10 -2 10 -1 73.59 9.00 -2 10 -1 69.89 7.60 2 -10 1 51.89 6.30 -3 10 -1 93.09 11.60 3 9 -1 3.10 3.50 3 9 -1 -2.00 2.50 2 9 -1 226.08 17.40 2 9 -1 237.28 17.80 2 9 -1 182.58 16.00 1 9 -1 24.50 5.50 1 9 -1 25.70 5.20 -1 -9 1 31.90 4.30 0 9 -1 72.29 9.30 0 9 -1 62.69 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5 -7 4.20 2.60 6 5 -7 4.50 2.50 5 5 -7 750.32 44.00 5 5 -7 728.93 45.20 5 5 -7 708.03 45.00 4 5 -7 1.50 1.80 4 5 -7 -0.30 1.60 4 5 -7 3.80 2.00 3 5 -7 540.55 32.10 3 5 -7 527.45 31.90 3 5 -7 462.65 30.60 2 5 -7 985.30 58.19 2 5 -7 968.40 59.19 2 5 -7 1035.20 59.19 -2 -5 7 1000.60 58.59 1 5 -7 2.20 1.40 1 5 -7 4.00 1.70 -1 -5 7 1.70 1.20 -1 -5 7 3.40 0.90 0 5 -7 3.30 1.50 0 5 -7 5.60 1.60 0 -5 7 3.50 1.50 0 -5 7 4.80 1.40 -1 5 -7 1660.73 92.79 -1 5 -7 1641.64 93.59 1 -5 7 1487.25 92.79 1 -5 7 1663.13 92.69 -2 5 -7 590.14 39.10 -2 5 -7 708.73 40.50 2 -5 7 717.73 40.10 2 -5 7 676.53 39.70 -3 5 -7 732.83 39.80 -3 5 -7 741.13 41.40 -3 5 -7 682.33 39.50 3 -5 7 679.93 40.60 3 -5 7 600.04 41.10 -4 5 -7 20.20 3.20 4 -5 7 24.10 4.30 4 -5 7 29.80 3.50 -5 5 -7 31.50 4.40 5 -5 7 36.00 3.60 -6 5 -7 57.19 5.40 6 -5 7 50.49 4.80 6 -5 7 60.89 7.80 6 -5 7 54.89 7.50 7 -5 7 143.69 12.50 7 -5 7 136.99 12.40 7 4 -7 11.10 3.90 7 4 -7 13.50 3.40 7 4 -7 15.50 4.00 6 4 -7 1.50 2.20 6 4 -7 1.60 2.10 6 4 -7 2.80 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8.20 0 4 -19 76.69 10.30 0 -4 19 72.89 7.60 0 -4 19 87.79 8.40 -1 4 -19 17.00 4.80 1 -4 19 23.70 4.70 1 -4 19 30.50 5.40 2 -4 19 48.40 7.10 4 3 -19 4.20 2.90 4 3 -19 3.80 4.20 -4 -3 19 -0.80 2.60 3 3 -19 55.49 9.00 3 3 -19 61.29 6.70 -3 -3 19 54.59 7.30 2 3 -19 67.79 6.70 2 3 -19 67.29 9.70 -2 -3 19 69.69 7.50 1 3 -19 158.58 11.30 1 3 -19 150.78 14.00 -1 -3 19 139.09 12.20 -1 -3 19 151.98 12.00 0 3 -19 17.60 5.50 0 -3 19 17.30 3.60 0 -3 19 17.20 4.10 -1 3 -19 113.49 11.10 1 -3 19 111.79 9.00 1 -3 19 96.49 9.60 -2 3 -19 85.29 11.70 2 -3 19 74.49 8.40 2 -3 19 93.39 9.00 4 2 -19 4.60 4.10 4 2 -19 -1.00 2.00 -4 -2 19 1.80 2.70 -4 -2 19 0.00 2.20 3 2 -19 168.08 13.20 3 2 -19 166.78 15.80 -3 -2 19 196.38 14.10 -3 -2 19 193.18 14.50 2 2 -19 71.39 10.10 2 2 -19 84.39 7.40 -2 -2 19 76.69 8.00 -2 -2 19 81.39 7.80 1 2 -19 1.40 3.10 1 2 -19 4.50 2.20 -1 -2 19 -0.70 2.20 -1 -2 19 1.00 2.20 0 2 -19 650.63 42.90 0 -2 19 613.04 40.80 0 -2 19 699.73 40.60 -1 2 -19 20.80 5.20 1 -2 19 14.80 4.00 1 -2 19 12.10 3.20 -2 2 -19 166.48 15.80 2 -2 19 202.08 15.20 2 -2 19 206.78 14.00 5 1 -19 56.19 9.20 5 1 -19 63.39 7.10 -5 -1 19 54.39 7.80 -5 -1 19 53.59 6.20 4 1 -19 417.56 29.60 4 1 -19 417.16 26.90 -4 -1 19 363.46 27.10 -4 -1 19 441.56 27.00 3 1 -19 9.90 4.90 3 1 -19 12.90 3.60 -3 -1 19 19.20 3.90 -3 -1 19 13.80 4.10 2 1 -19 0.50 3.20 2 1 -19 0.90 1.90 -2 -1 19 3.70 2.60 -2 -1 19 -0.10 1.80 1 1 -19 152.58 10.40 1 1 -19 132.79 13.20 -1 -1 19 140.89 11.50 -1 -1 19 139.39 11.70 0 1 -19 25.10 6.20 0 -1 19 37.30 5.70 0 -1 19 32.20 5.50 -1 1 -19 193.38 17.60 1 -1 19 234.48 17.10 1 -1 19 253.57 16.60 -2 1 -19 3.40 3.10 2 -1 19 7.40 2.80 2 -1 19 4.40 3.00 5 0 -19 0.30 3.00 5 0 -19 2.90 2.70 4 0 -19 549.65 37.60 4 0 -19 503.95 34.00 4 0 -19 532.75 34.40 -4 0 19 558.64 35.50 -4 0 19 587.74 34.50 3 0 -19 86.99 9.20 3 0 -19 98.09 11.30 -3 0 19 102.09 9.10 -3 0 19 105.59 9.10 2 0 -19 69.19 9.70 2 0 -19 70.59 6.70 -2 0 19 85.99 7.80 -2 0 19 69.29 7.70 1 0 -19 954.10 63.09 -1 0 19 1012.40 61.39 -1 0 19 1084.59 61.69 0 0 -19 176.38 15.70 0 0 19 183.18 14.40 0 0 19 199.88 14.30 -1 0 -19 115.29 11.50 1 0 19 108.69 9.80 1 0 19 97.29 9.30 -2 0 -19 194.18 16.80 2 0 19 220.88 16.60 2 0 19 227.88 15.70 4 -1 -19 122.39 10.80 -4 1 19 115.29 9.60 -4 1 19 97.39 13.20 3 -1 -19 38.50 6.10 3 -1 -19 58.49 9.00 -3 1 19 36.20 5.50 -3 1 19 35.20 5.40 2 -1 -19 246.48 20.90 -2 1 19 293.07 19.90 -2 1 19 272.57 19.00 1 -1 -19 170.88 15.80 -1 1 19 183.78 14.20 -1 1 19 185.78 14.40 0 -1 -19 251.47 20.10 0 1 19 240.68 18.40 0 1 19 289.87 18.90 -1 -1 -19 113.49 11.90 1 1 19 126.59 10.50 4 -2 -19 40.50 6.40 4 -2 -19 31.20 6.70 -4 2 19 43.80 6.60 -4 2 19 48.60 6.10 3 -2 -19 62.99 8.10 3 -2 -19 52.39 9.00 -3 2 19 57.89 6.60 2 -2 -19 224.38 18.90 -2 2 19 217.18 16.50 -2 2 19 239.68 17.30 1 -2 -19 54.19 8.40 -1 2 19 48.20 6.80 -1 2 19 39.20 5.90 0 -2 -19 3.80 3.80 0 2 19 6.60 3.40 0 2 19 5.90 5.00 2 -3 -19 9.10 4.20 2 -3 -19 3.10 3.90 -2 3 19 7.90 2.90 -2 3 19 6.00 3.30 1 5 -20 94.09 11.70 1 5 -20 87.59 8.70 -1 -5 20 73.29 8.60 3 4 -20 253.17 20.50 -3 -4 20 241.88 19.40 2 4 -20 71.09 7.40 1 4 -20 665.53 43.50 -1 -4 20 585.04 38.50 0 4 -20 7.40 5.60 0 -4 20 3.70 2.70 0 -4 20 0.00 2.50 -1 4 -20 23.40 5.70 1 -4 20 12.20 4.20 1 -4 20 17.80 4.60 3 3 -20 32.30 5.30 -3 -3 20 29.10 5.30 2 3 -20 28.80 6.60 2 3 -20 27.00 4.80 -2 -3 20 17.00 4.00 1 3 -20 326.77 19.30 1 3 -20 259.57 21.80 -1 -3 20 292.27 19.90 -1 -3 20 250.67 19.90 0 3 -20 26.40 6.00 0 -3 20 25.90 5.10 0 -3 20 27.80 4.90 -1 3 -20 149.19 15.10 1 -3 20 162.28 11.90 1 -3 20 154.48 13.40 1 -3 20 137.09 12.10 4 2 -20 18.90 4.40 4 2 -20 20.50 5.90 -4 -2 20 22.70 4.70 3 2 -20 23.00 8.40 3 2 -20 12.10 3.40 -3 -2 20 10.60 3.50 -3 -2 20 16.40 4.20 2 2 -20 0.50 2.30 2 2 -20 1.40 3.60 -2 -2 20 -1.70 1.80 -2 -2 20 3.50 3.00 1 2 -20 6.20 2.90 1 2 -20 4.90 3.80 -1 -2 20 5.00 2.70 -1 -2 20 6.80 3.10 0 2 -20 18.70 5.70 0 -2 20 30.00 4.80 0 -2 20 26.30 5.20 -1 2 -20 129.89 20.20 1 -2 20 105.99 15.70 1 -2 20 113.59 9.50 4 1 -20 17.70 5.80 4 1 -20 13.50 4.00 -4 -1 20 15.50 4.00 -4 -1 20 27.30 5.40 3 1 -20 47.30 11.40 3 1 -20 33.50 4.90 -3 -1 20 24.90 4.90 -3 -1 20 33.90 5.40 2 1 -20 10.90 4.90 2 1 -20 19.40 3.50 -2 -1 20 15.60 4.10 -2 -1 20 14.10 3.70 1 1 -20 156.98 15.40 1 1 -20 171.08 15.00 -1 -1 20 172.48 13.90 -1 -1 20 205.98 14.40 0 1 -20 127.39 12.50 0 -1 20 106.59 10.40 0 -1 20 130.29 10.60 -1 1 -20 5.00 3.60 1 -1 20 4.80 2.50 1 -1 20 0.90 2.60 4 0 -20 1.00 3.80 4 0 -20 -1.40 2.40 3 0 -20 386.86 25.20 -3 0 20 425.26 28.90 -3 0 20 375.26 25.90 2 0 -20 196.48 17.90 2 0 -20 215.18 14.80 -2 0 20 214.08 15.90 -2 0 20 219.78 16.20 1 0 -20 83.09 11.00 -1 0 20 91.39 8.60 -1 0 20 73.79 8.30 0 0 -20 29.20 6.60 0 0 20 32.80 6.20 0 0 20 43.30 6.20 -1 0 -20 32.90 6.50 1 0 20 41.20 6.20 1 0 20 31.40 5.40 3 -1 -20 142.29 14.70 -3 1 20 142.29 12.40 -3 1 20 155.88 12.10 2 -1 -20 200.08 19.50 2 -1 -20 265.97 17.00 -2 1 20 263.07 18.30 -2 1 20 266.77 18.80 1 -1 -20 433.16 31.80 -1 1 20 509.45 30.70 -1 1 20 431.46 29.80 0 -1 -20 19.50 5.70 0 1 20 13.20 3.90 0 1 20 21.30 4.30 1 3 -21 10.20 4.80 -1 -3 21 1.70 3.00 2 2 -21 14.70 3.50 2 2 -21 2.50 3.90 -2 -2 21 12.60 3.90 -2 -2 21 4.60 3.90 1 2 -21 152.18 15.50 -1 -2 21 169.78 14.00 -1 -2 21 192.28 14.00 0 2 -21 103.49 12.90 0 -2 21 107.29 10.30 0 -2 21 111.89 9.90 2 1 -21 -3.80 2.20 2 1 -21 4.60 4.70 -2 -1 21 2.30 3.20 1 1 -21 49.20 8.20 -1 -1 21 56.79 7.10 -1 -1 21 36.50 6.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 38164 _shelx_res_file ; TITL Y4_a.res in P-1 y4_a.res created by SHELXL-2019/2 at 20:24:13 on 04-May-2024 REM Old TITL Y4 in P-1 REM SHELXT solution in P-1: R1 0.116, Rweak 0.007, Alpha 0.041 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C12 Cl4 Co N2 REM ##### CELL 0.71073 6.6419 7.6512 15.8372 99.458 98.02 97.046 ZERR 2 0.0016 0.0019 0.004 0.006 0.006 0.006 LATT 1 SFAC C H Cl Co N UNIT 24 28 8 2 4 L.S. 10 PLAN 5 SIZE 0.043 0.113 0.208 TEMP 27.85 CONF BOND LIST 6 HTAB fmap 2 acta MORE -1 BOND $H REM REM REM WGHT 0.041500 0.239200 FVAR 1.52510 CO1 4 0.831932 0.117758 0.758246 11.00000 0.02780 0.03196 = 0.02530 0.00579 0.00268 0.00566 CL1 3 0.505440 0.080398 0.791902 11.00000 0.03370 0.03675 = 0.04304 0.01194 0.01266 0.00376 CL2 3 1.043013 0.303317 0.870009 11.00000 0.04916 0.04556 = 0.03886 0.00607 -0.01213 -0.00486 CL3 3 0.821879 0.267167 0.645398 11.00000 0.03981 0.06590 = 0.03469 0.02524 0.00815 0.00992 CL4 3 0.910331 -0.163816 0.717180 11.00000 0.05071 0.04300 = 0.05073 -0.00242 0.00004 0.02070 N1 5 0.343772 0.345501 0.667996 11.00000 0.02703 0.03154 = 0.02658 0.00324 0.00018 0.00683 H1 2 0.370506 0.276219 0.709781 11.00000 -1.50000 N2 5 0.284944 0.694139 0.827971 11.00000 0.03498 0.02746 = 0.02648 0.00683 0.00507 0.00429 H2 2 0.178476 0.718791 0.796272 11.00000 -1.50000 C1 1 0.278720 0.066973 0.563717 11.00000 0.04993 0.04509 = 0.04808 -0.01416 0.00003 0.00753 AFIX 137 H1A 2 0.235167 0.025817 0.502509 11.00000 -1.50000 H1B 2 0.181069 0.013236 0.594770 11.00000 -1.50000 H1C 2 0.411174 0.033861 0.580711 11.00000 -1.50000 AFIX 0 C2 1 0.292316 0.265908 0.584171 11.00000 0.02645 0.04468 = 0.02982 -0.00342 0.00141 0.00607 C3 1 0.253698 0.374429 0.523233 11.00000 0.03765 0.06588 = 0.02410 0.00403 0.00284 0.00803 AFIX 43 H3 2 0.220294 0.323926 0.464580 11.00000 -1.20000 AFIX 0 C4 1 0.264794 0.556117 0.549504 11.00000 0.04822 0.06677 = 0.03011 0.02238 0.00537 0.01344 AFIX 43 H4 2 0.239832 0.628226 0.508449 11.00000 -1.20000 AFIX 0 C5 1 0.313042 0.632814 0.636971 11.00000 0.04616 0.03904 = 0.03426 0.01492 0.00581 0.01085 AFIX 43 H5 2 0.317851 0.755367 0.655242 11.00000 -1.20000 AFIX 0 C6 1 0.353505 0.523149 0.695856 11.00000 0.02655 0.03148 = 0.02532 0.00623 0.00305 0.00632 C7 1 0.409669 0.589810 0.790172 11.00000 0.03118 0.02501 = 0.02572 0.00615 0.00198 0.00181 C8 1 0.580459 0.551477 0.839365 11.00000 0.03529 0.03304 = 0.03706 0.00777 -0.00388 0.00447 AFIX 43 H8 2 0.669290 0.481996 0.814006 11.00000 -1.20000 AFIX 0 C9 1 0.617027 0.619330 0.928109 11.00000 0.04704 0.04294 = 0.03549 0.01173 -0.01175 -0.00345 AFIX 43 H9 2 0.731908 0.595592 0.962668 11.00000 -1.20000 AFIX 0 C10 1 0.484039 0.721335 0.964935 11.00000 0.06187 0.03932 = 0.02466 0.00448 0.00025 -0.00756 AFIX 43 H10 2 0.507794 0.764127 1.024450 11.00000 -1.20000 AFIX 0 C11 1 0.314677 0.760591 0.913639 11.00000 0.05108 0.02938 = 0.02982 0.00577 0.01229 -0.00154 C12 1 0.162350 0.871452 0.946571 11.00000 0.07123 0.05061 = 0.04659 -0.00020 0.02726 0.00939 AFIX 137 H12A 2 0.186823 0.894239 1.008855 11.00000 -1.50000 H12B 2 0.025769 0.808301 0.925793 11.00000 -1.50000 H12C 2 0.176477 0.983126 0.926248 11.00000 -1.50000 AFIX 0 HKLF 4 REM Y4_a.res in P-1 REM wR2 = 0.0811, GooF = S = 1.029, Restrained GooF = 1.029 for all data REM R1 = 0.0291 for 3661 Fo > 4sig(Fo) and 0.0305 for all 3890 data REM 180 parameters refined using 0 restraints END WGHT 0.0415 0.2392 REM Instructions for potential hydrogen bonds HTAB N1 Cl1 EQIV $1 x-1, y+1, z HTAB N2 Cl4_$1 EQIV $2 -x+1, -y, -z+1 HTAB C1 Cl3_$2 HTAB C3 Cl4_$2 EQIV $3 -x+1, -y+1, -z+2 HTAB C10 Cl1_$3 HTAB C12 Cl2_$1 REM Highest difference peak 0.413, deepest hole -0.358, 1-sigma level 0.056 Q1 1 0.9119 -0.1560 0.7624 11.00000 0.05 0.41 Q2 1 0.3252 0.5831 0.6663 11.00000 0.05 0.36 Q3 1 0.3771 0.5581 0.7418 11.00000 0.05 0.34 Q4 1 0.2811 0.3252 0.5523 11.00000 0.05 0.32 Q5 1 0.8588 0.3589 0.6747 11.00000 0.05 0.31 ; _shelx_res_checksum 49700 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 Co Co1 0.83193(3) 0.11776(3) 0.75825(2) 0.02835(8) Uani d 1 . . Cl Cl1 0.50544(6) 0.08040(5) 0.79190(3) 0.03681(10) Uani d 1 . . Cl Cl2 1.04301(7) 0.30332(6) 0.87001(3) 0.04763(12) Uani d 1 . . Cl Cl3 0.82188(7) 0.26717(7) 0.64540(3) 0.04459(11) Uani d 1 . . Cl Cl4 0.91033(8) -0.16382(6) 0.71718(3) 0.04905(12) Uani d 1 . . N N1 0.34377(19) 0.34550(17) 0.66800(8) 0.0288(2) Uani d 1 . . H H1 0.371(3) 0.276(3) 0.7098(14) 0.043 Uiso d 1 . . N N2 0.2849(2) 0.69414(16) 0.82797(8) 0.0295(2) Uani d 1 . . H H2 0.178(3) 0.719(3) 0.7963(14) 0.044 Uiso d 1 . . C C1 0.2787(3) 0.0670(3) 0.56372(13) 0.0511(5) Uani d 1 . . H H1A 0.235167 0.025817 0.502509 0.077 Uiso calc 1 . . H H1B 0.181069 0.013236 0.594770 0.077 Uiso calc 1 . . H H1C 0.411174 0.033861 0.580711 0.077 Uiso calc 1 . . C C2 0.2923(2) 0.2659(2) 0.58417(10) 0.0351(3) Uani d 1 . . C C3 0.2537(3) 0.3744(3) 0.52323(11) 0.0432(4) Uani d 1 . . H H3 0.220294 0.323926 0.464580 0.052 Uiso calc 1 . . C C4 0.2648(3) 0.5561(3) 0.54950(11) 0.0465(4) Uani d 1 . . H H4 0.239832 0.628226 0.508449 0.056 Uiso calc 1 . . C C5 0.3130(3) 0.6328(2) 0.63697(11) 0.0386(3) Uani d 1 . . H H5 0.317851 0.755367 0.655242 0.046 Uiso calc 1 . . C C6 0.3535(2) 0.52315(19) 0.69586(9) 0.0276(3) Uani d 1 . . C C7 0.4097(2) 0.58981(18) 0.79017(9) 0.0276(3) Uani d 1 . . C C8 0.5805(3) 0.5515(2) 0.83936(11) 0.0360(3) Uani d 1 . . H H8 0.669290 0.481996 0.814006 0.043 Uiso calc 1 . . C C9 0.6170(3) 0.6193(2) 0.92811(11) 0.0440(4) Uani d 1 . . H H9 0.731908 0.595592 0.962668 0.053 Uiso calc 1 . . C C10 0.4840(3) 0.7213(2) 0.96494(10) 0.0441(4) Uani d 1 . . H H10 0.507794 0.764127 1.024450 0.053 Uiso calc 1 . . C C11 0.3147(3) 0.7606(2) 0.91364(10) 0.0368(3) Uani d 1 . . C C12 0.1623(4) 0.8715(3) 0.94657(14) 0.0555(5) Uani d 1 . . H H12A 0.186823 0.894239 1.008855 0.083 Uiso calc 1 . . H H12B 0.025769 0.808301 0.925793 0.083 Uiso calc 1 . . H H12C 0.176477 0.983126 0.926248 0.083 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 Co1 0.02780(12) 0.03196(12) 0.02530(12) 0.00566(8) 0.00268(8) 0.00579(8) Cl1 0.03370(19) 0.03675(19) 0.0430(2) 0.00376(14) 0.01266(15) 0.01194(15) Cl2 0.0492(2) 0.0456(2) 0.0389(2) -0.00486(18) -0.01213(18) 0.00607(17) Cl3 0.0398(2) 0.0659(3) 0.0347(2) 0.00992(19) 0.00815(16) 0.02524(19) Cl4 0.0507(3) 0.0430(2) 0.0507(3) 0.02070(19) 0.00004(19) -0.00242(18) N1 0.0270(6) 0.0315(6) 0.0266(6) 0.0068(5) 0.0002(4) 0.0032(5) N2 0.0350(6) 0.0275(6) 0.0265(6) 0.0043(5) 0.0051(5) 0.0068(4) C1 0.0499(10) 0.0451(10) 0.0481(10) 0.0075(8) 0.0000(8) -0.0142(8) C2 0.0264(7) 0.0447(8) 0.0298(7) 0.0061(6) 0.0014(5) -0.0034(6) C3 0.0377(8) 0.0659(11) 0.0241(7) 0.0080(8) 0.0028(6) 0.0040(7) C4 0.0482(10) 0.0668(12) 0.0301(8) 0.0134(9) 0.0054(7) 0.0224(8) C5 0.0462(9) 0.0390(8) 0.0343(8) 0.0109(7) 0.0058(7) 0.0149(6) C6 0.0266(6) 0.0315(7) 0.0253(6) 0.0063(5) 0.0031(5) 0.0062(5) C7 0.0312(7) 0.0250(6) 0.0257(6) 0.0018(5) 0.0020(5) 0.0061(5) C8 0.0353(8) 0.0330(7) 0.0371(8) 0.0045(6) -0.0039(6) 0.0078(6) C9 0.0470(9) 0.0429(9) 0.0355(8) -0.0034(7) -0.0117(7) 0.0117(7) C10 0.0619(11) 0.0393(8) 0.0247(7) -0.0076(8) 0.0003(7) 0.0045(6) C11 0.0511(9) 0.0294(7) 0.0298(7) -0.0015(6) 0.0123(7) 0.0058(6) C12 0.0712(14) 0.0506(11) 0.0466(10) 0.0094(10) 0.0273(10) -0.0002(8) 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' Co Co 0.3494 0.9721 '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 Cl2 Co1 Cl3 . . 105.46(3) ? Cl2 Co1 Cl4 . . 117.91(2) ? Cl3 Co1 Cl4 . . 110.39(2) ? Cl2 Co1 Cl1 . . 108.93(2) ? Cl3 Co1 Cl1 . . 107.287(19) ? Cl4 Co1 Cl1 . . 106.46(2) ? C2 N1 C6 . . 123.47(14) ? C2 N1 H1 . . 119.4(14) ? C6 N1 H1 . . 117.1(14) ? C11 N2 C7 . . 123.32(14) ? C11 N2 H2 . . 117.4(14) ? C7 N2 H2 . . 119.2(14) ? C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? N1 C2 C3 . . 117.74(15) ? N1 C2 C1 . . 117.33(16) ? C3 C2 C1 . . 124.93(16) ? C4 C3 C2 . . 120.12(15) ? C4 C3 H3 . . 119.9 ? C2 C3 H3 . . 119.9 ? C3 C4 C5 . . 120.43(16) ? C3 C4 H4 . . 119.8 ? C5 C4 H4 . . 119.8 ? C6 C5 C4 . . 118.36(16) ? C6 C5 H5 . . 120.8 ? C4 C5 H5 . . 120.8 ? N1 C6 C5 . . 119.83(14) ? N1 C6 C7 . . 116.98(12) ? C5 C6 C7 . . 123.19(14) ? N2 C7 C8 . . 119.92(14) ? N2 C7 C6 . . 116.93(13) ? C8 C7 C6 . . 123.15(14) ? C7 C8 C9 . . 118.30(16) ? C7 C8 H8 . . 120.9 ? C9 C8 H8 . . 120.9 ? C10 C9 C8 . . 120.32(16) ? C10 C9 H9 . . 119.8 ? C8 C9 H9 . . 119.8 ? C9 C10 C11 . . 120.25(15) ? C9 C10 H10 . . 119.9 ? C11 C10 H10 . . 119.9 ? N2 C11 C10 . . 117.86(16) ? N2 C11 C12 . . 117.45(17) ? C10 C11 C12 . . 124.69(17) ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 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 Co1 Cl2 . 2.2600(6) ? Co1 Cl3 . 2.2720(6) ? Co1 Cl4 . 2.2901(7) ? Co1 Cl1 . 2.2997(7) ? N1 C2 . 1.3441(19) ? N1 C6 . 1.3490(19) ? N1 H1 . 0.93(2) ? N2 C11 . 1.346(2) ? N2 C7 . 1.3511(19) ? N2 H2 . 0.87(2) ? C1 C2 . 1.492(3) ? C1 H1A . 0.9600 ? C1 H1B . 0.9600 ? C1 H1C . 0.9600 ? C2 C3 . 1.390(3) ? C3 C4 . 1.374(3) ? C3 H3 . 0.9300 ? C4 C5 . 1.389(2) ? C4 H4 . 0.9300 ? C5 C6 . 1.374(2) ? C5 H5 . 0.9300 ? C6 C7 . 1.4758(19) ? C7 C8 . 1.375(2) ? C8 C9 . 1.392(2) ? C8 H8 . 0.9300 ? C9 C10 . 1.376(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.387(3) ? C10 H10 . 0.9300 ? C11 C12 . 1.492(3) ? C12 H12A . 0.9600 ? C12 H12B . 0.9600 ? C12 H12C . 0.9600 ? 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 N1 H1 Cl1 1_555 0.93(2) 2.32(2) 3.2205(16) 164.5(18) yes N2 H2 Cl4 1_465 0.87(2) 2.38(2) 3.2436(16) 171(2) yes C4 H4 Cl3 2_666 0.93 2.68 3.571(2) 161 yes C9 H9 Cl2 2_767 0.93 2.79 3.565(2) 141 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 C6 N1 C2 C3 . . . . 2.1(2) ? C6 N1 C2 C1 . . . . -177.24(15) ? N1 C2 C3 C4 . . . . -1.2(3) ? C1 C2 C3 C4 . . . . 178.05(18) ? C2 C3 C4 C5 . . . . -0.5(3) ? C3 C4 C5 C6 . . . . 1.4(3) ? C2 N1 C6 C5 . . . . -1.2(2) ? C2 N1 C6 C7 . . . . 179.19(14) ? C4 C5 C6 N1 . . . . -0.6(2) ? C4 C5 C6 C7 . . . . 178.99(15) ? C11 N2 C7 C8 . . . . -2.1(2) ? C11 N2 C7 C6 . . . . 178.36(14) ? N1 C6 C7 N2 . . . . -128.78(14) ? C5 C6 C7 N2 . . . . 51.6(2) ? N1 C6 C7 C8 . . . . 51.7(2) ? C5 C6 C7 C8 . . . . -127.95(17) ? N2 C7 C8 C9 . . . . 1.4(2) ? C6 C7 C8 C9 . . . . -179.06(15) ? C7 C8 C9 C10 . . . . 0.3(3) ? C8 C9 C10 C11 . . . . -1.4(3) ? C7 N2 C11 C10 . . . . 1.0(2) ? C7 N2 C11 C12 . . . . -179.01(15) ? C9 C10 C11 N2 . . . . 0.8(2) ? C9 C10 C11 C12 . . . . -179.26(18) ?