#------------------------------------------------------------------------------ #$Date: 2019-06-27 06:57:59 +0300 (Thu, 27 Jun 2019) $ #$Revision: 216595 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021688.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_2021688 loop_ _publ_author_name 'Zhang, Ya-Qian' 'Blatov, Vladislav A.' 'Lv, Xiu-Xiu' 'Tang, Ding-Yi' 'Qian, Lin-Lu' 'Li, Ke' 'Li, Bao-Long' _publ_section_title ; Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands ; _journal_coeditor_code KY3169 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S205322961900826X _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Co2 (C9 H3 O6) (O H) (C12 H12 N6)]' _chemical_formula_moiety 'C21 H16 Co2 N6 O7' _chemical_formula_sum 'C21 H16 Co2 N6 O7' _chemical_formula_weight 582.26 _chemical_name_systematic Poly[(\m~5~-benzene-1,3,5-tricarboxylato-\k^6^O^1^:O^1^':O^3^:O^3^:O^5^,O^5^'){\m~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-\k^3^N:N':N''}di-\m~3~-hydroxido-dicobalt(II)] _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 95.499(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0600(6) _cell_length_b 17.1537(9) _cell_length_c 11.7342(5) _cell_measurement_reflns_used 3893 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 30.5430 _cell_measurement_theta_min 3.5720 _cell_volume 2215.97(19) _computing_cell_refinement ; CrysAlis PRO (Agilent, 2013) ; _computing_data_collection ; CrysAlis PRO (Agilent, 2013) ; _computing_data_reduction ; CrysAlis PRO (Agilent, 2013) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2010) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXL2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 223.0 _diffrn_detector_area_resol_mean 10.4471 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.868 _diffrn_measurement_device_type 'Agilent Gemini Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_unetI/netI 0.0687 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14040 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.078 _diffrn_reflns_theta_min 2.947 _exptl_absorpt_coefficient_mu 1.555 _exptl_absorpt_correction_T_max 0.733 _exptl_absorpt_correction_T_min 0.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Agilent, 2013) ; _exptl_crystal_colour 'clear dark red' _exptl_crystal_density_diffrn 1.745 _exptl_crystal_description block _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.895 _refine_diff_density_min -0.594 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 328 _refine_ls_number_reflns 6166 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0714 _refine_ls_R_factor_gt 0.0451 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.4665P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.1079 _reflns_number_gt 4583 _reflns_number_total 6166 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ky3169sup1.cif _cod_data_source_block 1 _cod_database_code 2021688 _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 0.510 _shelx_estimated_absorpt_t_max 0.746 _shelx_hkl_file ; 0 0 -3 1.44 0.97 0 0 -4 592.64 17.92 0 0 -5 0.66 1.99 0 0 -6 0.37 1.70 0 0 -7 1.76 2.15 0 0 -8 851.21 31.02 0 0 -8 817.56 36.48 0 0 -9 -0.50 2.42 0 0 -9 -0.02 1.43 0 0 -9 1.24 3.39 0 0 -10 4.98 4.22 0 0 -10 7.11 3.68 0 0 -10 5.49 1.96 0 0 -11 -0.21 1.27 0 0 -11 7.26 4.34 0 0 -11 1.00 4.01 0 0 -12 446.13 34.69 0 0 -12 511.54 29.52 0 0 -13 1.72 2.93 0 0 -13 3.49 5.98 0 0 -14 134.82 21.27 0 0 -15 0.18 6.12 0 1 2 246.41 9.71 0 1 3 6.61 2.05 0 -1 -3 5.46 1.82 0 1 3 6.46 2.40 0 1 -4 5.29 2.11 0 1 4 2.89 1.77 0 -1 -4 2.87 1.78 0 1 4 3.96 2.11 0 1 5 2114.65 40.65 0 1 -5 2182.22 37.32 0 -1 -5 2192.15 40.75 0 1 6 370.50 18.37 0 -1 -6 355.48 17.87 0 -1 -6 368.91 10.18 0 1 -6 321.47 15.85 0 1 -7 1.32 2.24 0 -1 -7 4.72 1.32 0 -1 -7 2.94 2.45 0 -1 -8 3.02 2.84 0 -1 -8 8.08 4.57 0 -1 -8 5.52 1.60 0 1 -8 1.76 1.75 0 1 -8 3.83 4.08 0 -1 -9 384.90 22.79 0 1 -9 358.31 26.17 0 -1 -9 387.13 26.77 0 1 -9 362.65 20.98 0 -1 -9 386.96 11.59 0 -1 -10 628.45 36.16 0 1 -10 674.72 30.30 0 -1 -10 680.56 14.10 0 -1 -10 727.41 32.89 0 -1 -10 624.62 14.18 0 1 -10 676.18 38.04 0 1 -11 26.83 4.93 0 1 -11 30.98 7.03 0 -1 -11 27.08 7.09 0 1 -11 25.78 8.43 0 -1 -11 32.40 9.46 0 1 -12 180.10 11.81 0 -1 -12 193.83 22.86 0 1 -12 199.18 18.29 0 -1 -12 185.94 18.26 0 1 -12 188.13 22.88 0 -1 -13 498.89 30.90 0 -1 -13 486.15 37.85 0 1 -13 523.73 39.82 0 1 -13 406.89 26.67 0 -1 -14 6.02 3.29 0 -1 -14 4.39 5.12 0 1 -14 -2.23 4.76 0 -1 -15 -4.50 6.73 0 1 -15 16.06 9.62 0 2 -1 135.55 5.78 0 2 2 39.24 4.39 0 2 2 48.95 4.55 0 2 3 267.88 12.66 0 -2 -3 248.06 11.93 0 2 3 272.57 12.76 0 -2 -4 240.97 12.97 0 2 4 205.02 12.13 0 2 4 205.25 12.81 0 2 5 91.93 9.60 0 2 5 93.81 9.14 0 2 -5 88.99 7.55 0 -2 -5 113.84 9.82 0 2 -6 27.45 4.64 0 2 6 34.57 6.61 0 2 6 26.97 5.60 0 -2 -6 31.48 5.71 0 2 -7 569.34 22.59 0 -2 -7 582.36 25.55 0 -2 -7 582.68 28.27 0 2 7 567.53 25.81 0 2 -8 433.57 21.11 0 2 -8 427.03 26.95 0 -2 -8 424.95 23.13 0 -2 -8 410.15 25.59 0 -2 -9 160.18 15.28 0 -2 -9 147.31 16.49 0 2 -9 151.79 13.32 0 2 -9 153.25 17.52 0 2 -10 36.39 9.51 0 2 -10 30.41 6.64 0 -2 -10 34.13 7.67 0 -2 -10 37.90 9.33 0 2 -11 4.98 5.62 0 -2 -11 -0.91 4.39 0 2 -11 3.78 2.85 0 -2 -11 6.86 4.64 0 2 -12 447.04 26.62 0 2 -12 415.78 34.09 0 -2 -12 400.86 32.39 0 2 -12 404.66 20.50 0 -2 -12 438.54 28.72 0 2 -13 6.45 3.41 0 2 -13 7.25 5.52 0 -2 -13 14.08 5.89 0 -2 -13 4.85 5.00 0 -2 -14 56.31 11.40 0 -2 -14 58.40 13.91 0 2 -14 56.04 14.24 0 2 -15 9.44 6.81 0 -2 -15 20.65 8.14 0 3 0 1.35 1.63 0 3 1 6062.81 54.99 0 3 -1 6041.25 47.70 0 3 2 1134.03 22.53 0 3 -2 1103.74 20.48 0 3 2 1093.40 25.84 0 3 3 7.42 2.66 0 3 3 12.31 3.13 0 3 4 372.81 17.55 0 3 4 369.08 17.62 0 -3 -4 379.19 17.22 0 -3 -4 363.15 16.55 0 3 5 590.05 24.56 0 -3 -5 630.06 24.34 0 -3 -5 570.13 22.85 0 3 5 603.11 24.29 0 -3 -6 546.21 24.97 0 3 6 520.47 25.21 0 -3 -6 505.65 23.18 0 3 6 528.64 24.44 0 3 7 496.97 25.38 0 -3 -7 497.59 24.38 0 -3 -7 521.93 26.52 0 3 7 496.63 26.57 0 3 -7 483.00 20.72 0 -3 -8 577.34 27.81 0 3 8 589.56 29.30 0 3 -8 585.15 31.65 0 3 -8 592.62 24.74 0 -3 -8 583.74 30.31 0 -3 -9 74.99 11.68 0 3 -9 80.65 9.69 0 3 -9 89.54 13.71 0 -3 -9 77.26 10.90 0 -3 -10 449.06 30.37 0 3 -10 455.49 32.07 0 -3 -10 429.33 26.66 0 3 -10 439.42 23.64 0 -3 -11 201.47 19.29 0 -3 -11 203.79 21.79 0 3 -11 204.89 23.05 0 3 -11 187.98 16.39 0 -3 -12 624.77 35.28 0 3 -12 558.34 39.93 0 3 -12 640.56 31.21 0 -3 -12 625.00 40.10 0 3 -13 290.26 30.42 0 -3 -13 298.15 25.19 0 -3 -13 303.48 29.30 0 3 -13 294.97 21.85 0 3 -14 -0.73 5.59 0 -3 -14 -1.85 6.65 0 -3 -14 -4.63 4.08 0 -3 -15 52.24 13.79 0 3 -15 53.03 15.01 0 4 0 2603.28 38.36 0 4 -1 1032.02 22.95 0 4 1 1041.80 26.04 0 4 2 189.88 11.97 0 4 -2 185.32 9.73 0 4 3 291.64 15.75 0 4 3 289.25 13.88 0 4 -3 258.40 11.57 0 4 4 104.85 9.46 0 -4 -4 83.74 8.63 0 4 4 104.09 10.13 0 4 -4 105.27 7.82 0 -4 -5 1767.12 42.40 0 4 5 1709.19 43.49 0 4 5 1714.31 42.40 0 -4 -5 1749.43 40.46 0 -4 -6 129.70 12.31 0 -4 -6 119.07 11.86 0 4 6 128.96 12.86 0 4 6 132.37 12.93 0 4 7 595.45 29.28 0 -4 -7 616.89 28.81 0 4 7 617.58 29.38 0 -4 -7 648.50 29.07 0 -4 -8 322.36 22.39 0 4 -8 284.70 22.73 0 4 -8 322.15 18.32 0 4 8 283.74 21.14 0 -4 -8 310.33 21.33 0 4 -9 124.16 15.90 0 4 -9 122.44 11.93 0 -4 -9 149.36 16.46 0 -4 -9 146.47 15.53 0 4 -10 23.76 8.01 0 4 -10 21.79 5.16 0 -4 -10 30.01 7.70 0 -4 -10 31.12 8.37 0 4 -11 175.84 15.69 0 -4 -11 194.00 21.01 0 4 -11 158.87 21.22 0 -4 -11 190.81 19.35 0 -4 -12 32.21 7.78 0 -4 -12 29.38 9.63 0 4 -12 36.54 7.40 0 4 -12 31.88 10.47 0 -4 -13 16.27 6.54 0 4 -13 5.23 5.25 0 -4 -14 20.92 8.00 0 4 -14 15.77 7.59 0 -4 -14 17.91 8.96 0 4 -15 13.59 8.20 0 5 0 6.94 2.56 0 5 1 652.50 22.70 0 5 -1 641.82 20.37 0 5 -2 15.02 3.23 0 5 2 15.38 3.88 0 -5 2 18.61 3.88 0 5 -3 57.16 6.08 0 5 3 51.67 6.15 0 5 3 53.48 7.50 0 5 4 388.80 20.98 0 5 4 398.00 18.99 0 5 -4 399.09 16.22 0 -5 -4 409.01 20.54 0 5 5 46.06 7.74 0 5 5 53.15 7.73 0 -5 -5 51.34 7.94 0 5 -5 51.49 6.21 0 -5 -6 -0.17 2.21 0 5 6 1.74 2.58 0 -5 -7 632.90 29.96 0 5 7 594.10 30.28 0 -5 -8 1265.66 44.42 0 -5 -8 1280.71 44.42 0 -5 -9 16.90 5.71 0 5 -9 20.66 5.33 0 5 -9 17.44 6.39 0 -5 -9 14.18 6.15 0 -5 -10 2.29 3.92 0 -5 -10 -7.11 4.37 0 5 -10 -0.26 1.85 0 5 -10 -2.83 5.77 0 -5 -11 134.91 16.51 0 5 -11 127.61 18.72 0 -5 -11 153.29 18.49 0 5 -11 131.40 13.49 0 -5 -12 684.56 39.02 0 5 -12 594.77 29.40 0 5 -12 622.13 43.27 0 5 -13 -3.71 5.75 0 -5 -13 4.69 4.13 0 -5 -14 5.87 4.70 0 5 -14 3.48 6.54 0 5 -15 29.80 10.10 0 6 0 408.66 18.70 0 6 -1 23.33 4.57 0 6 1 24.05 4.98 0 6 2 471.07 22.20 0 -6 2 444.25 19.27 0 6 -2 474.68 19.00 0 6 3 296.75 18.59 0 -6 3 306.95 15.90 0 6 -3 289.03 14.64 0 6 4 239.74 17.44 0 6 4 250.75 15.49 0 6 -4 245.64 13.70 0 -6 -4 235.81 16.41 0 6 -5 53.20 6.62 0 6 5 50.69 8.59 0 -6 -5 47.74 7.58 0 6 5 49.87 7.77 0 6 5 44.45 4.12 0 -6 -6 393.20 23.44 0 6 -6 375.44 18.14 0 6 6 368.68 22.31 0 6 6 384.76 24.48 0 -6 -7 564.27 29.31 0 6 -7 536.47 22.80 0 6 -8 59.01 7.97 0 -6 -8 63.24 10.14 0 6 -9 48.08 7.64 0 6 -9 39.28 9.52 0 6 -9 44.85 7.22 0 -6 -9 45.93 9.50 0 6 -10 14.11 4.53 0 6 -10 29.22 7.83 0 -6 -10 15.15 5.20 0 6 -10 13.08 4.22 0 6 -11 181.00 22.65 0 -6 -11 208.30 21.36 0 6 -11 200.94 16.53 0 6 -12 -0.02 3.03 0 6 -12 -0.75 4.47 0 -6 -12 2.75 4.88 0 -6 -13 233.39 24.28 0 6 -13 208.60 27.29 0 6 -14 10.67 7.84 0 -6 -14 3.43 4.05 0 6 -15 49.24 14.82 0 7 0 0.25 1.64 0 7 1 1.05 2.19 0 7 -1 -0.27 1.54 0 7 2 395.57 21.85 0 7 -2 389.36 18.71 0 -7 2 422.24 20.31 0 7 -3 327.21 16.92 0 -7 3 311.74 17.57 0 7 3 269.50 18.92 0 7 4 98.31 12.02 0 7 -4 127.92 10.61 0 7 4 117.63 11.02 0 7 -5 457.73 20.50 0 -7 -5 486.68 26.08 0 7 5 482.02 24.16 0 7 5 473.23 27.21 0 7 6 16.55 4.96 0 -7 -6 21.64 6.47 0 7 6 27.47 7.01 0 7 -6 29.66 5.48 0 7 6 24.58 2.95 0 -7 -7 16.38 5.50 0 7 -7 7.79 3.00 0 -7 -8 333.42 24.48 0 7 -8 319.04 18.83 0 -7 -9 87.42 13.33 0 7 -9 92.90 10.77 0 7 -10 131.13 13.16 0 -7 -10 109.39 15.66 0 7 -10 95.97 15.73 0 7 -10 105.74 11.79 0 7 -11 10.19 6.48 0 -7 -11 11.88 6.61 0 7 -11 16.16 5.37 0 7 -12 216.36 26.34 0 -7 -12 234.10 24.03 0 -7 -13 71.11 14.50 0 7 -13 78.49 16.38 0 -7 -14 3.32 4.53 0 7 -14 18.42 8.92 0 -7 -15 84.90 15.94 0 8 0 953.42 33.57 0 -8 1 78.10 9.40 0 8 1 73.38 9.82 0 8 -1 74.36 9.14 0 8 -2 478.24 22.44 0 -8 2 469.38 23.08 0 8 2 486.40 25.68 0 8 -3 4.53 2.74 0 -8 3 3.92 3.10 0 8 3 -4.14 2.78 0 8 4 776.68 35.25 0 8 -4 778.65 28.00 0 8 5 140.39 13.60 0 8 -5 146.49 12.25 0 -8 -5 152.98 15.41 0 -8 -6 398.36 25.65 0 8 -6 380.58 20.08 0 8 6 364.16 14.16 0 8 6 365.59 23.21 0 8 -7 43.25 6.97 0 -8 -7 37.85 8.44 0 -8 -8 475.26 30.45 0 8 -8 431.34 22.38 0 -8 -9 3.02 4.36 0 8 -9 8.05 3.55 0 -8 -10 -0.02 3.38 0 8 -11 20.03 7.86 0 -8 -11 29.20 8.85 0 8 -11 32.10 7.02 0 -8 -12 7.85 6.82 0 8 -12 -4.33 5.43 0 8 -13 67.94 15.65 0 -8 -13 94.96 16.62 0 8 -14 24.15 11.13 0 -8 -14 10.63 6.32 0 -8 -15 87.65 16.24 0 9 0 2.70 2.26 0 9 -1 641.52 28.42 0 -9 1 668.23 28.94 0 9 1 678.40 31.06 0 9 2 14.26 4.53 0 -9 2 12.49 3.96 0 9 -2 14.16 4.04 0 9 -3 4.93 3.09 0 9 3 1.48 2.84 0 -9 3 0.18 2.89 0 9 -4 21.21 5.46 0 9 5 503.77 26.20 0 -9 -5 508.80 29.01 0 9 -5 504.13 23.98 0 9 -6 69.66 8.94 0 -9 -6 76.08 11.90 0 9 -7 45.63 7.35 0 -9 -7 38.84 8.82 0 9 7 43.24 4.49 0 9 -8 3.66 2.47 0 -9 -8 -1.46 4.99 0 9 -9 686.85 29.71 0 -9 -9 783.41 41.74 0 -9 -10 70.37 13.52 0 9 -11 160.43 21.92 0 9 -11 165.07 15.88 0 -9 -11 214.74 23.88 0 9 -12 8.56 7.17 0 -9 -12 -15.26 7.03 0 -9 -13 151.44 20.97 0 9 -13 148.04 23.61 0 9 -14 28.80 11.32 0 -9 -14 23.58 8.56 0 -9 -15 33.99 10.85 0 10 0 2839.15 65.30 0 10 -1 601.42 29.21 0 -10 1 590.87 29.02 0 10 1 507.24 28.48 0 10 2 6.18 3.32 0 -10 2 3.27 3.29 0 10 -2 -0.27 2.02 0 -10 3 12.11 4.17 0 10 -3 9.87 4.15 0 10 -4 1479.66 43.61 0 -10 4 1357.79 44.65 0 -10 -4 1513.10 50.26 0 10 -5 1004.54 36.01 0 10 5 909.32 36.48 0 -10 -5 997.15 42.28 0 10 -6 17.10 4.83 0 -10 -6 13.45 5.81 0 10 -7 87.45 10.68 0 -10 -7 95.86 13.85 0 10 7 87.69 7.59 0 -10 -8 251.48 23.70 0 10 -8 231.54 17.68 0 -10 -9 73.37 13.50 0 -10 -10 13.31 8.54 0 -10 -11 9.05 5.44 0 10 -11 6.36 5.72 0 10 -12 20.63 8.91 0 -10 -12 17.51 8.36 0 10 -13 2.88 6.13 0 -10 -13 1.39 3.97 0 10 -14 10.42 7.10 0 -10 -14 1.95 4.90 0 -10 -15 109.74 19.66 0 -11 0 9.37 5.28 0 11 0 3.62 3.28 0 -11 1 403.96 25.22 0 11 -1 401.36 25.44 0 -11 2 376.72 24.60 0 11 -2 376.14 23.89 0 -11 3 626.02 31.81 0 11 -3 650.87 30.95 0 11 -4 41.71 7.58 0 -11 4 45.31 8.89 0 -11 -4 51.81 9.95 0 -11 -5 150.21 17.40 0 11 -5 134.40 13.78 0 -11 -6 235.05 21.96 0 11 -6 262.81 19.26 0 -11 -7 28.43 8.14 0 11 -7 11.84 4.45 0 11 7 22.13 4.34 0 11 -8 0.94 2.75 0 11 8 0.05 0.83 0 -11 -9 266.20 25.91 0 -11 -10 71.35 14.15 0 -11 -11 -10.37 6.61 0 11 -12 85.96 17.94 0 -11 -12 95.78 17.15 0 -11 -13 77.37 15.81 0 11 -13 39.86 12.46 0 -11 -14 123.62 20.94 0 -11 -15 35.24 11.40 0 -12 0 579.17 31.71 0 -12 -1 783.75 37.30 0 -12 1 733.35 35.78 0 -12 2 420.44 27.09 0 -12 -2 455.44 28.84 0 -12 -3 128.75 15.81 0 -12 3 117.74 14.86 0 -12 -4 863.97 41.38 0 -12 4 802.07 38.06 0 12 -5 379.94 24.48 0 -12 -5 441.06 30.13 0 12 -6 10.35 4.57 0 -12 -6 9.92 6.26 0 12 7 73.90 8.70 0 -12 -7 82.49 14.16 0 -12 -8 53.22 12.33 0 -12 -9 8.66 4.55 0 -12 -10 45.03 11.91 0 -12 -11 26.45 10.27 0 12 -12 169.57 25.24 0 -12 -12 179.71 24.23 0 -12 -13 15.48 8.53 0 12 -13 8.58 5.78 0 -12 -14 4.97 5.46 0 -13 0 -0.16 4.95 0 -13 -1 557.85 32.94 0 -13 1 582.21 33.42 0 -13 -2 68.67 12.10 0 -13 2 77.52 12.49 0 -13 3 405.26 28.38 0 -13 -3 408.54 29.23 0 -13 -4 12.40 6.30 0 -13 4 8.23 3.14 0 -13 -5 22.74 8.10 0 -13 -6 397.17 30.64 0 -13 -7 689.25 41.47 0 -13 -8 77.69 14.46 0 -13 -9 5.19 6.22 0 -13 -10 75.32 15.71 0 -13 -11 233.39 27.64 0 13 -12 134.92 22.87 0 -13 -12 152.86 22.99 0 13 -13 9.51 7.37 0 -13 -13 -15.27 8.28 0 -13 -14 315.99 34.23 0 -14 0 14.01 5.90 0 -14 1 457.41 30.96 0 -14 -1 421.72 29.93 0 -14 2 434.24 30.26 0 -14 -2 391.21 28.83 0 -14 -3 0.78 3.54 0 -14 3 9.60 5.66 0 -14 4 0.95 3.67 0 -14 -4 6.93 5.46 0 -14 -5 38.68 10.48 0 -14 -6 695.88 41.84 0 -14 -7 6.53 4.85 0 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-2 15.07 7.75 -13 2 2 8.17 7.67 -13 -2 1 13.16 8.86 13 -2 -1 8.08 5.14 -13 2 1 3.39 5.51 -13 -2 0 10.78 6.24 13 -2 0 7.65 5.67 -13 2 0 5.96 6.64 -13 -2 -1 26.62 10.78 13 -2 1 23.51 8.21 -13 2 -1 29.55 12.26 -13 -2 -2 19.70 8.77 -13 2 -2 28.15 11.46 -13 -2 -3 19.13 10.04 -13 2 -3 4.60 7.18 -13 -2 -4 -4.35 7.03 -13 2 -4 3.03 5.85 -13 -2 -5 21.01 9.56 -13 2 -5 11.94 9.01 -13 -2 -6 29.12 11.69 -13 2 -6 34.24 12.87 -13 -2 -7 5.34 5.82 -13 2 -7 -0.64 6.06 -13 -2 -8 7.48 6.97 13 -3 -8 14.15 9.26 -13 3 8 0.70 6.76 -13 3 7 167.31 25.27 13 -3 -7 134.64 23.31 -13 3 6 88.34 18.53 13 -3 -6 81.44 18.11 -13 3 5 13.87 10.66 13 -3 -5 -0.42 7.17 -13 3 4 -5.88 7.25 13 -3 -4 2.41 4.53 13 -3 -3 156.85 23.28 -13 3 3 126.32 21.48 -13 -3 3 162.19 25.01 -13 -3 2 45.58 13.56 13 -3 -2 41.07 12.32 -13 3 2 19.68 9.23 -13 -3 1 20.80 8.72 13 -3 -1 35.56 11.09 -13 3 1 9.66 7.09 -13 -3 0 53.96 14.56 13 -3 0 43.98 11.54 -13 3 0 63.75 15.26 -13 -3 -1 163.88 25.25 13 -3 1 144.55 18.99 -13 3 -1 108.94 20.13 -13 -3 -2 64.73 16.61 -13 3 -2 71.30 16.38 -13 -3 -3 19.04 9.47 -13 3 -3 8.15 8.21 -13 -3 -4 15.80 9.60 -13 3 -4 20.13 9.97 -13 -3 -5 149.50 24.32 -13 3 -5 159.01 24.99 -13 -3 -6 9.21 7.22 -13 3 -6 -0.23 4.80 -13 -3 -7 9.91 7.13 -13 3 -7 -0.18 6.04 -13 -3 -8 5.61 9.56 13 -4 -8 38.48 13.75 -13 4 8 35.61 12.11 -13 4 7 6.29 7.84 13 -4 -7 -6.05 9.46 -13 4 6 41.02 13.74 13 -4 -6 64.81 17.00 -13 4 5 -4.18 8.90 13 -4 -5 7.12 7.58 13 -4 -4 107.99 19.82 -13 4 4 130.72 22.28 13 -4 -3 -16.35 8.58 -13 4 3 11.03 8.06 13 -4 -2 78.65 15.77 -13 4 2 72.51 16.86 -13 -4 2 66.05 16.97 13 -4 -1 7.93 5.65 -13 4 1 -3.19 8.39 -13 -4 1 5.15 5.91 -13 -4 0 25.42 10.71 13 -4 0 46.24 11.33 -13 4 0 59.40 15.53 13 -4 1 38.97 10.03 -13 4 -1 19.52 9.85 -13 -4 -2 117.67 21.66 -13 4 -2 159.63 24.65 -13 -4 -3 0.41 4.84 -13 4 -3 -0.38 5.23 -13 -4 -4 41.40 13.25 -13 4 -4 43.17 14.47 -13 -4 -5 13.62 9.54 -13 4 -5 3.47 6.29 -13 4 -6 327.81 36.59 -13 -4 -6 381.51 38.82 -13 -4 -7 18.36 9.43 -13 5 8 57.23 15.37 13 -5 -8 53.97 16.60 -13 5 7 99.02 19.57 13 -5 -7 104.61 20.84 -13 5 6 -14.56 8.72 13 -5 -6 -6.03 6.67 -13 5 5 -4.41 6.19 13 -5 -5 2.66 6.19 13 -5 -4 24.68 8.86 -13 5 4 22.72 10.34 13 -5 -3 249.58 28.98 -13 5 3 279.36 31.95 13 -5 -2 -0.22 4.87 -13 5 2 4.06 5.31 13 -5 -1 22.24 7.96 -13 5 1 21.99 11.83 13 -5 0 17.21 7.18 -13 5 0 6.77 6.71 -13 -5 0 -4.56 7.42 -13 5 -1 296.34 33.48 -13 -5 -1 257.95 31.48 -13 5 -2 -3.25 7.00 -13 -5 -2 8.23 9.58 -13 5 -3 24.18 10.77 -13 -5 -3 38.05 13.17 -13 -5 -4 11.53 7.59 -13 5 -4 21.63 10.69 -13 -5 -5 167.74 26.06 -13 5 -5 186.89 28.24 -13 -5 -6 31.60 13.31 -13 -5 -7 9.61 8.04 -13 6 8 84.07 17.90 13 -6 -8 137.33 24.88 -13 6 7 -0.40 5.96 13 -6 -7 6.97 8.06 -13 6 6 22.95 9.94 13 -6 -6 67.72 16.52 13 -6 -5 14.35 8.78 -13 6 5 9.63 7.26 13 -6 -4 134.54 22.07 -13 6 4 113.61 21.14 13 -6 -3 15.03 8.47 -13 6 3 -1.83 5.45 13 -6 -2 124.85 19.97 -13 6 2 81.31 18.24 13 -6 -1 27.26 8.99 -13 6 1 36.80 13.36 13 -6 0 25.68 8.18 -13 6 0 14.89 9.13 -13 6 -1 -1.26 5.85 -13 6 -2 105.59 20.77 -13 -6 -3 -0.92 6.00 -13 6 -3 -11.92 8.37 -13 -6 -4 -8.38 8.33 -13 6 -4 6.49 9.44 -13 -6 -5 -14.28 9.42 -13 6 -5 15.08 8.02 -13 7 8 59.38 15.09 -13 7 7 58.89 15.54 13 -7 -7 70.15 17.68 -13 7 6 140.93 23.36 13 -7 -6 148.92 24.21 13 -7 -5 3.37 5.24 -13 7 5 12.49 8.55 13 -7 -4 10.64 6.93 -13 7 4 8.33 6.78 13 -7 -3 177.36 24.12 -13 7 3 157.11 24.55 13 -7 -2 112.75 18.56 -13 7 2 73.29 17.15 13 -7 -1 52.91 12.58 -13 7 1 37.24 13.33 13 -7 0 47.38 11.65 -13 7 0 28.88 12.33 -13 7 -1 99.19 19.96 -13 7 -2 21.54 10.73 -13 7 -3 13.58 6.37 -13 7 -4 40.91 13.87 -13 8 7 10.22 7.28 13 -8 -7 17.89 8.72 -13 8 6 33.39 11.37 13 -8 -6 41.35 14.13 13 -8 -5 11.57 7.74 -13 8 5 3.82 6.75 13 -8 -4 33.71 11.60 -13 8 4 0.13 6.03 13 -8 -3 1.25 4.22 -13 8 3 -4.72 5.50 -13 8 2 182.13 26.70 13 -8 -2 159.22 22.12 13 -8 -1 40.50 11.04 -13 8 1 49.70 14.49 -13 8 0 -2.72 6.79 -13 8 -1 -25.22 10.94 -13 8 -2 69.78 17.02 -13 8 -3 8.76 7.51 -13 9 7 50.91 15.22 13 -9 -7 52.73 15.13 -13 9 6 74.71 16.75 13 -9 -6 159.80 25.57 13 -9 -5 143.12 23.68 -13 9 5 69.30 16.80 13 -9 -4 53.85 14.01 -13 9 4 45.08 14.14 13 -9 -3 7.48 6.34 -13 9 3 9.19 7.39 13 -9 -2 154.13 22.06 -13 9 2 203.12 28.18 13 -9 -1 148.16 20.80 -13 9 1 113.86 21.60 -13 9 0 17.21 9.33 -13 9 -1 1.68 5.79 -13 9 -2 63.18 16.86 -13 10 7 23.06 10.14 13 -10 -6 25.79 11.05 -13 10 6 36.13 12.49 13 -10 -5 13.15 10.46 -13 10 5 6.81 4.25 13 -10 -4 24.80 9.94 -13 10 4 6.84 8.56 13 -10 -3 128.85 20.96 -13 10 3 128.35 22.44 13 -10 -2 35.29 10.91 -13 10 2 17.05 8.92 -13 10 1 16.53 9.56 -13 10 0 13.09 7.52 -13 10 -1 13.38 10.98 13 -11 -6 28.12 11.01 -13 11 6 44.48 13.99 13 -11 -5 26.35 10.54 -13 11 5 38.19 13.53 13 -11 -4 10.54 5.99 -13 11 4 6.59 9.84 13 -11 -3 1.39 4.35 -13 11 3 11.48 8.72 13 -11 -2 19.02 6.59 -13 11 2 24.10 10.59 -13 11 1 117.52 22.36 -13 11 0 3.44 5.77 -13 12 6 32.14 11.92 13 -12 -5 -15.54 8.73 -13 12 5 6.42 7.06 13 -12 -4 -6.21 5.49 -13 12 4 -6.22 7.37 13 -12 -3 13.58 7.30 -13 12 3 3.09 5.42 -13 12 2 3.46 4.39 13 -13 -5 19.77 9.93 -13 13 5 4.43 6.13 13 -13 -4 52.86 14.24 13 -13 -3 30.44 12.62 14 0 -7 -4.78 6.40 14 0 -6 0.79 5.46 14 0 -5 0.21 4.29 -14 0 5 1.22 6.12 -14 0 4 70.14 17.16 14 0 -4 78.88 18.56 -14 0 3 1.87 5.99 14 0 -3 9.95 7.83 -14 0 2 70.60 17.60 14 0 -2 73.12 16.62 14 0 -1 -9.96 6.95 -14 0 1 3.10 5.60 14 0 0 110.12 18.93 -14 0 0 109.34 20.64 14 0 1 0.65 3.51 -14 0 -1 -12.90 9.33 -14 0 -2 -11.39 9.41 -14 0 -3 -1.09 6.65 -14 0 -4 130.21 23.61 14 1 -7 78.76 19.85 14 -1 -7 50.44 16.13 14 1 -6 11.80 9.57 14 -1 -6 6.61 5.84 -14 1 6 20.77 10.88 -14 1 5 121.96 22.11 14 1 -5 123.62 23.54 14 -1 -5 113.35 21.61 -14 -1 5 113.25 21.98 14 1 -4 -6.54 6.46 14 -1 -4 10.79 7.64 -14 -1 4 14.90 9.64 -14 -1 3 1.32 6.41 -14 1 3 -6.03 8.05 14 -1 -3 1.09 5.21 -14 -1 2 25.97 11.68 -14 1 2 31.16 12.55 14 -1 -2 42.05 13.01 -14 -1 1 12.40 10.27 -14 1 1 -4.15 8.79 14 -1 -1 8.80 7.19 -14 -1 0 1.77 5.52 14 -1 0 4.81 4.77 -14 1 0 -1.90 5.78 -14 -1 -1 3.38 5.74 -14 1 -1 3.18 5.63 -14 -1 -2 24.41 10.77 -14 1 -2 14.45 8.15 -14 -1 -3 5.46 8.13 -14 1 -3 -1.12 6.12 -14 -1 -4 -0.30 6.97 -14 1 -4 -12.02 8.80 14 2 -7 23.88 11.01 14 -2 -7 21.99 10.58 -14 2 7 13.69 9.32 -14 2 6 -6.05 7.43 14 2 -6 0.77 4.73 -14 2 5 -1.00 7.09 14 -2 -5 7.78 10.34 -14 2 4 62.43 17.22 14 -2 -4 91.80 19.90 -14 -2 4 50.57 15.18 -14 2 3 102.26 20.30 14 -2 -3 141.55 23.09 -14 -2 3 127.89 23.29 -14 -2 2 39.22 13.68 -14 2 2 15.42 9.00 14 -2 -2 25.58 8.77 -14 -2 1 31.07 12.22 14 -2 -1 32.97 9.83 -14 2 1 37.44 13.59 -14 -2 0 145.89 24.27 14 -2 0 121.36 19.33 -14 2 0 121.45 22.24 -14 -2 -1 54.47 15.27 -14 2 -1 58.01 15.91 -14 -2 -2 20.19 11.17 -14 2 -2 14.16 7.32 -14 -2 -3 48.92 14.96 -14 2 -3 48.48 15.04 -14 -2 -4 25.97 10.80 -14 3 7 32.24 12.59 14 -3 -7 5.12 6.86 -14 3 6 33.48 12.36 14 -3 -6 33.66 12.44 -14 3 5 19.01 10.56 14 -3 -5 11.31 7.58 -14 3 4 64.53 16.46 14 -3 -4 47.28 13.63 -14 3 3 0.45 6.80 14 -3 -3 -18.50 9.05 -14 -3 3 -16.55 9.23 14 -3 -2 25.39 9.90 -14 3 2 29.06 10.74 -14 -3 2 38.27 13.32 -14 -3 1 8.36 7.43 14 -3 -1 -6.40 5.87 -14 3 1 8.34 5.21 -14 -3 0 19.09 9.77 14 -3 0 5.30 5.05 -14 3 0 26.06 10.42 -14 -3 -1 70.36 17.75 -14 3 -1 93.15 20.00 -14 -3 -2 170.56 27.33 -14 3 -2 156.16 25.63 -14 -3 -3 -6.53 7.77 -14 3 -3 -2.06 5.66 -14 -3 -4 18.87 12.58 -14 4 8 13.96 8.49 -14 4 7 138.17 23.89 14 -4 -7 121.34 23.32 -14 4 6 12.64 9.64 14 -4 -6 7.05 6.96 -14 4 5 5.64 8.89 14 -4 -5 -11.29 7.92 -14 4 4 17.27 9.39 14 -4 -4 18.85 9.66 -14 4 3 195.32 28.05 14 -4 -3 175.60 25.38 14 -4 -2 4.90 5.11 -14 4 2 4.12 5.82 14 -4 -1 17.73 8.17 -14 4 1 16.57 8.35 -14 -4 1 15.97 9.20 -14 4 0 12.73 8.80 -14 -4 0 10.28 6.66 -14 -4 -1 182.54 28.30 -14 4 -1 199.18 28.67 -14 -4 -2 19.45 10.81 -14 4 -2 27.61 11.73 -14 -4 -3 -1.09 6.18 -14 -4 -4 7.09 9.50 -14 5 8 74.53 19.03 -14 5 7 14.53 8.12 -14 5 6 9.70 6.58 14 -5 -6 14.79 9.07 -14 5 5 -3.32 8.78 14 -5 -5 -2.60 5.54 -14 5 4 82.10 18.52 14 -5 -4 78.49 17.24 14 -5 -3 5.78 7.20 -14 5 3 10.57 9.65 14 -5 -2 11.43 6.85 -14 5 2 15.07 9.03 14 -5 -1 2.18 4.00 -14 5 1 9.68 5.67 -14 5 0 13.84 9.46 -14 5 -1 14.38 10.62 -14 -5 -1 -6.91 9.66 -14 5 -2 48.39 14.44 -14 -5 -2 33.65 12.57 -14 -5 -3 -7.92 8.19 -14 6 8 42.56 14.25 -14 6 7 237.68 31.78 -14 6 6 87.66 19.72 14 -6 -6 73.28 18.05 -14 6 5 0.09 7.15 14 -6 -5 -1.26 4.43 14 -6 -4 -9.67 7.72 -14 6 4 -2.44 4.90 14 -6 -3 215.64 27.73 -14 6 3 208.47 29.46 14 -6 -2 31.15 11.15 -14 6 2 31.18 11.35 14 -6 -1 0.84 3.58 -14 6 1 13.69 8.66 -14 6 0 26.29 12.68 -14 6 -1 186.28 28.28 -14 7 7 -4.64 6.33 -14 7 6 18.28 7.78 14 -7 -6 45.02 14.11 -14 7 5 -0.47 7.37 14 -7 -5 -5.74 5.71 14 -7 -4 25.79 10.15 -14 7 4 30.94 11.92 14 -7 -3 6.35 7.80 -14 7 3 -3.78 6.03 14 -7 -2 128.04 20.43 -14 7 2 133.80 23.77 -14 7 1 13.54 9.76 -14 7 0 18.86 9.91 -14 8 7 104.73 21.42 -14 8 6 60.33 16.63 14 -8 -6 92.88 20.23 -14 8 5 24.30 10.39 14 -8 -5 25.76 10.47 14 -8 -4 42.77 12.94 -14 8 4 37.88 14.14 14 -8 -3 35.39 11.64 -14 8 3 35.65 11.91 14 -8 -2 18.77 8.43 -14 8 2 34.30 12.90 -14 9 6 28.40 11.28 14 -9 -5 7.58 6.62 -14 9 5 -13.81 9.03 14 -9 -4 3.58 5.21 -14 9 4 -22.40 10.56 14 -9 -3 46.96 13.13 14 -10 -5 94.95 19.71 14 -10 -4 39.49 12.37 14 -10 -3 13.68 7.53 14 -11 -4 12.51 7.08 15 0 -5 70.72 17.71 15 0 -4 3.01 5.28 15 0 -3 24.48 10.67 15 0 -2 -7.57 6.62 15 0 -1 17.73 8.22 15 1 -5 -3.80 5.86 15 -1 -5 46.90 13.96 15 1 -4 133.32 24.22 15 -1 -4 98.80 20.34 15 1 -3 -0.03 9.80 15 -1 -3 5.10 5.48 15 1 -2 -12.97 8.09 15 -1 -2 -8.46 6.42 15 1 -1 -8.00 6.08 15 -1 -1 3.56 4.16 15 1 0 192.96 25.88 15 -2 -5 68.57 17.24 15 -2 -4 7.49 6.47 15 -2 -3 11.79 7.63 15 -2 -2 23.57 9.77 15 -2 -1 9.42 6.33 15 -3 -5 -6.88 6.21 15 -3 -4 27.54 11.33 15 -3 -3 75.66 17.11 15 -3 -2 -6.08 5.51 15 -4 -5 -0.43 3.64 15 -4 -4 14.56 8.29 15 -4 -3 1.20 3.85 15 -4 -2 -14.53 7.70 15 -5 -5 3.53 4.98 15 -5 -4 8.99 7.21 15 -5 -3 83.57 18.07 15 -5 -2 28.34 11.68 15 -6 -4 18.64 9.26 15 -6 -3 18.40 8.71 15 -7 -4 4.48 5.41 15 -7 -3 11.58 7.35 16 -1 -3 61.77 16.36 0 0 0 0.00 0.00 TITL g170701a in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 11.060022 17.153727 11.734222 90.0000 95.4988 90.0000 ZERR 42.00 0.000609 0.000853 0.000498 0.0000 0.0043 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O UNIT 42.00 42.00 42.00 42.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57033 _shelx_res_file ; TITL g170701a_a.res in P2(1)/n cobtc504.res created by SHELXL-2017/1 at 09:30:51 on 10-May-2019 REM Old TITL g170701a in P2(1)/n REM SHELXT solution in P2(1)/n CELL 0.71073 11.06 17.1537 11.7342 90 95.499 90 ZERR 4 0.0006 0.0009 0.0005 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Co N O UNIT 84 64 8 24 28 EQIV $1 1.5-X,-0.5+Y,1.5-Z EQIV $2 -0.5+X,1.5-Y,0.5+Z EQIV $3 -0.5+X,1.5-Y,-0.5+Z DFIX 0.83 H7 O7 L.S. 20 PLAN 20 SIZE 0.2 0.4 0.5 TEMP -50.15 HTAB C2 O5_$1 HTAB C10 O3_$3 HTAB O7 O4_$2 BOND $H fmap 2 acta REM REM REM WGHT 0.038200 0.466500 FVAR 0.37084 CO1 3 0.368725 0.462336 0.989328 11.00000 0.01805 0.01309 = 0.01287 0.00181 0.00032 -0.00291 CO2 3 0.502940 0.560811 0.769008 11.00000 0.01979 0.01441 = 0.01122 0.00083 0.00023 -0.00216 O1 5 0.687426 0.644169 0.962473 11.00000 0.04057 0.01813 = 0.01798 0.00639 -0.00439 -0.01244 O2 5 0.614626 0.657017 0.779259 11.00000 0.03616 0.01963 = 0.01654 0.00258 -0.00409 -0.01362 O3 5 0.847613 0.984571 0.656230 11.00000 0.02079 0.01354 = 0.01609 0.00333 0.00043 -0.00385 O4 5 0.792091 0.873226 0.568215 11.00000 0.04854 0.02323 = 0.01486 -0.00014 0.00129 -0.01462 O5 5 1.001316 0.931163 1.088227 11.00000 0.02606 0.01995 = 0.01511 -0.00125 -0.00048 -0.00887 O6 5 0.865853 0.866155 1.176134 11.00000 0.03207 0.03249 = 0.01489 -0.00084 0.00283 -0.01183 O7 5 0.454475 0.558066 0.928912 11.00000 0.01891 0.01236 = 0.01337 0.00024 0.00342 0.00102 H7 2 0.422836 0.592031 0.962130 11.00000 -1.20000 N1 4 0.385764 0.405640 0.824599 11.00000 0.02931 0.02106 = 0.01447 0.00080 0.00291 -0.00643 N2 4 0.404658 0.455385 0.735425 11.00000 0.02532 0.02075 = 0.01526 0.00098 0.00333 -0.00413 N3 4 0.322811 0.347961 0.663806 11.00000 0.03327 0.02284 = 0.01768 -0.00402 -0.00037 -0.00480 N4 4 -0.184064 0.515579 0.081287 11.00000 0.02246 0.02987 = 0.02787 -0.00228 -0.00316 -0.00166 N5 4 -0.103683 0.574865 0.114293 11.00000 0.04043 0.05688 = 0.07701 0.00212 -0.01310 -0.01229 N6 4 -0.016609 0.466697 0.164329 11.00000 0.02758 0.05418 = 0.03319 -0.00197 -0.00604 0.01275 C1 1 0.336752 0.342648 0.778897 11.00000 0.04275 0.02219 = 0.02138 0.00369 0.00091 -0.00830 AFIX 43 H1 2 0.314053 0.299153 0.820674 11.00000 -1.20000 AFIX 0 C2 1 0.365598 0.419603 0.641046 11.00000 0.02928 0.02773 = 0.01860 0.00034 -0.00260 -0.00469 AFIX 43 H2 2 0.366968 0.440692 0.567243 11.00000 -1.20000 AFIX 0 C3 1 0.261929 0.293738 0.579307 11.00000 0.05301 0.02819 = 0.02936 -0.01273 -0.01274 -0.00407 AFIX 23 H3A 2 0.233339 0.247903 0.618749 11.00000 -1.20000 H3B 2 0.319774 0.276148 0.526493 11.00000 -1.20000 AFIX 0 C4 1 0.155762 0.333448 0.512949 11.00000 0.03416 0.03117 = 0.03283 -0.00625 -0.00592 -0.00868 C5 1 0.052451 0.350311 0.566210 11.00000 0.04296 0.07145 = 0.03892 0.00230 0.00553 -0.01373 AFIX 43 H5 2 0.047219 0.334792 0.642408 11.00000 -1.20000 AFIX 0 C6 1 -0.042181 0.389570 0.508095 11.00000 0.03267 0.09631 = 0.05524 0.00468 0.01319 -0.00608 AFIX 43 H6 2 -0.110778 0.402761 0.545529 11.00000 -1.20000 AFIX 0 C7 1 -0.037174 0.409911 0.394354 11.00000 0.02787 0.07874 = 0.05222 0.00424 -0.00153 0.00635 AFIX 43 H7A 2 -0.103824 0.434977 0.354211 11.00000 -1.20000 AFIX 0 C8 1 0.064922 0.393654 0.339527 11.00000 0.02527 0.04633 = 0.03601 -0.00305 -0.00218 0.00185 C9 1 0.162150 0.356313 0.400828 11.00000 0.02718 0.03523 = 0.03104 -0.00795 -0.00317 0.00248 AFIX 43 H9 2 0.233309 0.346491 0.365375 11.00000 -1.20000 AFIX 0 C10 1 0.075166 0.411696 0.214057 11.00000 0.03283 0.06513 = 0.04054 0.00139 -0.00326 0.02136 AFIX 23 H10A 2 0.155973 0.433285 0.206144 11.00000 -1.20000 H10B 2 0.067843 0.362930 0.170435 11.00000 -1.20000 AFIX 0 C11 1 -0.127227 0.451082 0.112745 11.00000 0.03698 0.03569 = 0.04276 -0.00229 -0.01382 0.00395 AFIX 43 H11 2 -0.159559 0.400742 0.100794 11.00000 -1.20000 AFIX 0 C12 1 -0.003636 0.543961 0.164011 11.00000 0.02302 0.04533 = 0.06323 -0.00105 -0.01509 -0.00469 AFIX 43 H12 2 0.065481 0.571622 0.194280 11.00000 -1.20000 AFIX 0 C13 1 0.674425 0.680440 0.868883 11.00000 0.02264 0.01276 = 0.01834 0.00215 0.00267 -0.00409 C14 1 0.740021 0.757124 0.866715 11.00000 0.02502 0.01285 = 0.01599 0.00009 0.00164 -0.00619 C15 1 0.744344 0.800240 0.767447 11.00000 0.02504 0.01418 = 0.01545 -0.00040 -0.00130 -0.00655 AFIX 43 H15 2 0.706847 0.780866 0.697898 11.00000 -1.20000 AFIX 0 C16 1 0.803531 0.871938 0.769327 11.00000 0.01957 0.01473 = 0.01439 0.00132 0.00083 -0.00236 C17 1 0.855542 0.901313 0.873047 11.00000 0.01856 0.01426 = 0.02005 0.00126 0.00205 -0.00632 AFIX 43 H17 2 0.892143 0.950820 0.875918 11.00000 -1.20000 AFIX 0 C18 1 0.853471 0.857410 0.972828 11.00000 0.02329 0.01892 = 0.01434 0.00200 -0.00144 -0.00389 C19 1 0.797108 0.785840 0.968879 11.00000 0.02956 0.01749 = 0.01550 0.00292 0.00101 -0.00815 AFIX 43 H19 2 0.797189 0.755986 1.036062 11.00000 -1.20000 AFIX 0 C20 1 0.814536 0.912750 0.656227 11.00000 0.01732 0.01612 = 0.01584 0.00139 0.00010 -0.00318 C21 1 0.910072 0.886690 1.086209 11.00000 0.02702 0.01561 = 0.01601 0.00101 -0.00146 -0.00013 HKLF 4 REM g170701a_a.res in P2(1)/n REM R1 = 0.0451 for 4583 Fo > 4sig(Fo) and 0.0714 for all 6166 data REM 328 parameters refined using 1 restraints END WGHT 0.0382 0.4241 REM Highest difference peak 0.895, deepest hole -0.594, 1-sigma level 0.107 Q1 1 0.5243 0.7863 0.5777 11.00000 0.05 0.90 Q2 1 0.4656 0.1923 0.4962 11.00000 0.05 0.61 Q3 1 0.7121 0.7227 0.8734 11.00000 0.05 0.44 Q4 1 0.4247 0.5129 0.9941 11.00000 0.05 0.41 Q5 1 0.3136 0.5070 0.9995 11.00000 0.05 0.38 Q6 1 -0.0188 0.5214 0.1186 11.00000 0.05 0.38 Q7 1 -0.0574 0.3308 -0.0388 11.00000 0.05 0.38 Q8 1 0.3973 0.2825 0.7466 11.00000 0.05 0.37 Q9 1 0.9981 0.9498 1.1586 11.00000 0.05 0.37 Q10 1 0.8917 0.8669 1.0186 11.00000 0.05 0.36 Q11 1 0.3248 0.4033 0.3963 11.00000 0.05 0.36 Q12 1 0.8433 0.8139 0.5624 11.00000 0.05 0.36 Q13 1 0.8983 0.9876 0.6446 11.00000 0.05 0.36 Q14 1 0.5773 0.5222 0.7526 11.00000 0.05 0.36 Q15 1 0.3401 0.4060 0.7225 11.00000 0.05 0.35 Q16 1 0.8210 1.0341 0.8966 11.00000 0.05 0.35 Q17 1 0.8730 0.8885 1.1441 11.00000 0.05 0.35 Q18 1 0.3174 0.5584 0.9532 11.00000 0.05 0.35 Q19 1 0.0258 0.5571 0.1604 11.00000 0.05 0.34 Q20 1 1.0232 0.9626 1.0765 11.00000 0.05 0.34 ; _shelx_res_checksum 13318 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 Co Co1 0.36873(3) 0.46234(2) 0.98933(3) 0.01474(10) Uani d 1 Co Co2 0.50294(3) 0.56081(2) 0.76901(3) 0.01522(10) Uani d 1 O O1 0.68743(19) 0.64417(12) 0.96247(15) 0.0260(5) Uani d 1 O O2 0.61463(19) 0.65702(12) 0.77926(15) 0.0245(5) Uani d 1 O O3 0.84761(17) 0.98457(11) 0.65623(14) 0.0169(4) Uani d 1 O O4 0.7921(2) 0.87323(13) 0.56821(15) 0.0290(5) Uani d 1 O O5 1.00132(18) 0.93116(12) 1.08823(14) 0.0205(4) Uani d 1 O O6 0.86585(18) 0.86616(13) 1.17613(15) 0.0264(5) Uani d 1 O O7 0.45448(17) 0.55807(11) 0.92891(14) 0.0148(4) Uani d 1 H H7 0.423(2) 0.5920(14) 0.962(2) 0.018 Uiso d 1 N N1 0.3858(2) 0.40564(15) 0.82460(18) 0.0216(5) Uani d 1 N N2 0.4047(2) 0.45539(14) 0.73542(18) 0.0204(5) Uani d 1 N N3 0.3228(2) 0.34796(15) 0.66381(18) 0.0248(6) Uani d 1 N N4 -0.1841(2) 0.51558(17) 0.0813(2) 0.0271(6) Uani d 1 N N5 -0.1037(3) 0.5749(2) 0.1143(3) 0.0593(10) Uani d 1 N N6 -0.0166(3) 0.4667(2) 0.1643(2) 0.0389(8) Uani d 1 C C1 0.3368(3) 0.34265(19) 0.7789(2) 0.0289(7) Uani d 1 H H1 0.314053 0.299153 0.820674 0.035 Uiso calc 1 C C2 0.3656(3) 0.41960(19) 0.6410(2) 0.0255(7) Uani d 1 H H2 0.366968 0.440692 0.567243 0.031 Uiso calc 1 C C3 0.2619(3) 0.2937(2) 0.5793(3) 0.0379(9) Uani d 1 H H3A 0.233339 0.247903 0.618749 0.046 Uiso calc 1 H H3B 0.319774 0.276148 0.526493 0.046 Uiso calc 1 C C4 0.1558(3) 0.3334(2) 0.5129(3) 0.0333(8) Uani d 1 C C5 0.0525(4) 0.3503(3) 0.5662(3) 0.0510(11) Uani d 1 H H5 0.047219 0.334792 0.642408 0.061 Uiso calc 1 C C6 -0.0422(4) 0.3896(3) 0.5081(3) 0.0608(13) Uani d 1 H H6 -0.110778 0.402761 0.545529 0.073 Uiso calc 1 C C7 -0.0372(3) 0.4099(3) 0.3944(3) 0.0533(11) Uani d 1 H H7A -0.103824 0.434977 0.354211 0.064 Uiso calc 1 C C8 0.0649(3) 0.3937(2) 0.3395(3) 0.0362(8) Uani d 1 C C9 0.1621(3) 0.3563(2) 0.4008(3) 0.0315(8) Uani d 1 H H9 0.233309 0.346491 0.365375 0.038 Uiso calc 1 C C10 0.0752(3) 0.4117(3) 0.2141(3) 0.0466(10) Uani d 1 H H10A 0.155973 0.433285 0.206144 0.056 Uiso calc 1 H H10B 0.067843 0.362930 0.170435 0.056 Uiso calc 1 C C11 -0.1272(3) 0.4511(2) 0.1127(3) 0.0396(9) Uani d 1 H H11 -0.159559 0.400742 0.100794 0.048 Uiso calc 1 C C12 -0.0036(3) 0.5440(2) 0.1640(3) 0.0451(10) Uani d 1 H H12 0.065481 0.571622 0.194280 0.054 Uiso calc 1 C C13 0.6744(2) 0.68044(16) 0.8689(2) 0.0179(6) Uani d 1 C C14 0.7400(2) 0.75712(16) 0.8667(2) 0.0180(6) Uani d 1 C C15 0.7443(2) 0.80024(16) 0.7674(2) 0.0184(6) Uani d 1 H H15 0.706847 0.780866 0.697898 0.022 Uiso calc 1 C C16 0.8035(2) 0.87194(17) 0.7693(2) 0.0163(5) Uani d 1 C C17 0.8555(2) 0.90131(17) 0.8730(2) 0.0176(6) Uani d 1 H H17 0.892143 0.950820 0.875918 0.021 Uiso calc 1 C C18 0.8535(2) 0.85741(17) 0.9728(2) 0.0191(6) Uani d 1 C C19 0.7971(3) 0.78584(17) 0.9689(2) 0.0209(6) Uani d 1 H H19 0.797189 0.755986 1.036062 0.025 Uiso calc 1 C C20 0.8145(2) 0.91275(17) 0.6562(2) 0.0165(6) Uani d 1 C C21 0.9101(3) 0.88669(17) 1.0862(2) 0.0198(6) Uani 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 Co1 0.0181(2) 0.0131(2) 0.01287(16) -0.00291(15) 0.00032(13) 0.00181(14) Co2 0.0198(2) 0.0144(2) 0.01122(16) -0.00216(15) 0.00023(13) 0.00083(14) O1 0.0406(13) 0.0181(12) 0.0180(9) -0.0124(9) -0.0044(8) 0.0064(8) O2 0.0362(12) 0.0196(12) 0.0165(9) -0.0136(9) -0.0041(8) 0.0026(8) O3 0.0208(10) 0.0135(10) 0.0161(8) -0.0038(8) 0.0004(7) 0.0033(8) O4 0.0485(14) 0.0232(13) 0.0149(9) -0.0146(10) 0.0013(9) -0.0001(8) O5 0.0261(11) 0.0199(11) 0.0151(9) -0.0089(9) -0.0005(8) -0.0013(8) O6 0.0321(12) 0.0325(13) 0.0149(9) -0.0118(10) 0.0028(8) -0.0008(9) O7 0.0189(10) 0.0124(10) 0.0134(8) 0.0010(8) 0.0034(7) 0.0002(7) N1 0.0293(14) 0.0211(14) 0.0145(10) -0.0064(11) 0.0029(9) 0.0008(10) N2 0.0253(13) 0.0208(14) 0.0153(10) -0.0041(10) 0.0033(9) 0.0010(10) N3 0.0333(15) 0.0228(15) 0.0177(11) -0.0048(11) -0.0004(10) -0.0040(10) N4 0.0225(13) 0.0299(16) 0.0279(12) -0.0017(12) -0.0032(10) -0.0023(12) N5 0.040(2) 0.057(3) 0.077(2) -0.0123(18) -0.0131(17) 0.0021(19) N6 0.0276(16) 0.054(2) 0.0332(14) 0.0128(15) -0.0060(12) -0.0020(14) C1 0.043(2) 0.0222(18) 0.0214(13) -0.0083(14) 0.0009(13) 0.0037(13) C2 0.0293(17) 0.0277(18) 0.0186(13) -0.0047(14) -0.0026(11) 0.0003(12) C3 0.053(2) 0.028(2) 0.0294(16) -0.0041(17) -0.0127(15) -0.0127(15) C4 0.0342(19) 0.031(2) 0.0328(16) -0.0087(15) -0.0059(14) -0.0063(15) C5 0.043(2) 0.071(3) 0.0389(19) -0.014(2) 0.0055(17) 0.002(2) C6 0.033(2) 0.096(4) 0.055(2) -0.006(2) 0.0132(18) 0.005(3) C7 0.028(2) 0.079(4) 0.052(2) 0.006(2) -0.0015(16) 0.004(2) C8 0.0253(17) 0.046(2) 0.0360(17) 0.0019(16) -0.0022(13) -0.0030(17) C9 0.0272(17) 0.035(2) 0.0310(15) 0.0025(15) -0.0032(13) -0.0079(15) C10 0.033(2) 0.065(3) 0.0405(19) 0.0214(19) -0.0033(15) 0.0014(19) C11 0.037(2) 0.036(2) 0.0428(19) 0.0040(16) -0.0138(16) -0.0023(16) C12 0.0230(18) 0.045(3) 0.063(2) -0.0047(17) -0.0151(17) -0.001(2) C13 0.0226(14) 0.0128(14) 0.0183(12) -0.0041(11) 0.0027(10) 0.0022(11) C14 0.0250(15) 0.0129(14) 0.0160(11) -0.0062(11) 0.0016(10) 0.0001(11) C15 0.0250(15) 0.0142(15) 0.0155(12) -0.0065(12) -0.0013(10) -0.0004(11) C16 0.0196(14) 0.0147(14) 0.0144(11) -0.0024(11) 0.0008(10) 0.0013(10) C17 0.0186(14) 0.0143(14) 0.0200(12) -0.0063(11) 0.0021(10) 0.0013(11) C18 0.0233(15) 0.0189(16) 0.0143(11) -0.0039(12) -0.0014(10) 0.0020(11) C19 0.0296(16) 0.0175(15) 0.0155(12) -0.0081(12) 0.0010(11) 0.0029(11) C20 0.0173(13) 0.0161(14) 0.0158(12) -0.0032(11) 0.0001(10) 0.0014(11) C21 0.0270(15) 0.0156(15) 0.0160(12) -0.0001(12) -0.0015(10) 0.0010(11) 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Co1 O3 3_667 4_576 93.64(8) no O1 Co1 O7 3_667 3_667 91.08(8) no O1 Co1 O7 3_667 . 168.41(9) no O1 Co1 N1 3_667 . 84.29(8) no O1 Co1 N4 3_667 3_566 87.79(10) no O7 Co1 O3 3_667 4_576 80.63(7) no O7 Co1 O3 . 4_576 93.92(7) no O7 Co1 O7 . 3_667 81.50(8) no O7 Co1 N1 3_667 . 99.93(8) no O7 Co1 N1 . . 88.21(8) no O7 Co1 N4 . 3_566 100.25(9) no O7 Co1 N4 3_667 3_566 175.68(8) no N1 Co1 O3 . 4_576 177.86(8) no N4 Co1 O3 3_566 4_576 95.28(8) no N4 Co1 N1 3_566 . 84.12(9) no O2 Co2 O3 . 2_646 91.68(8) no O2 Co2 O5 . 4_575 87.36(8) no O2 Co2 O6 . 4_575 87.31(8) no O2 Co2 N2 . . 170.31(9) no O5 Co2 O3 4_575 2_646 111.55(7) no O5 Co2 O6 4_575 4_575 61.57(7) no O5 Co2 N2 4_575 . 85.12(8) no O6 Co2 O3 4_575 2_646 173.08(7) no O7 Co2 O2 . . 100.21(8) no O7 Co2 O3 . 2_646 82.64(7) no O7 Co2 O5 . 4_575 163.89(8) no O7 Co2 O6 . 4_575 104.28(8) no O7 Co2 N2 . . 88.60(8) no N2 Co2 O3 . 2_646 85.43(8) no N2 Co2 O6 . 4_575 94.44(9) no C13 O1 Co1 . 3_667 132.57(18) no C13 O2 Co2 . . 124.86(17) no Co1 O3 Co2 4_675 2_656 88.24(7) no C20 O3 Co1 . 4_675 116.93(15) no C20 O3 Co2 . 2_656 139.95(16) no C21 O5 Co2 . 4_676 89.32(15) no C21 O6 Co2 . 4_676 87.17(17) no Co1 O7 Co1 . 3_667 98.50(8) no Co1 O7 H7 3_667 . 109(2) no Co1 O7 H7 . . 100(2) no Co2 O7 Co1 . 3_667 96.30(8) yes Co2 O7 Co1 . . 121.07(9) yes Co2 O7 H7 . . 128(2) no N2 N1 Co1 . . 115.26(18) no C1 N1 Co1 . . 131.7(2) no C1 N1 N2 . . 106.7(2) no N1 N2 Co2 . . 119.77(16) no C2 N2 Co2 . . 132.8(2) no C2 N2 N1 . . 106.9(2) no C1 N3 C2 . . 104.5(2) no C1 N3 C3 . . 129.2(3) no C2 N3 C3 . . 125.9(2) no N5 N4 Co1 . 3_566 122.5(2) no C11 N4 Co1 . 3_566 131.8(2) no C11 N4 N5 . . 105.3(3) no C12 N5 N4 . . 108.7(3) no C11 N6 C10 . . 128.3(4) no C12 N6 C10 . . 124.8(3) no C12 N6 C11 . . 106.9(3) no N1 C1 N3 . . 111.1(3) no N1 C1 H1 . . 124.5 no N3 C1 H1 . . 124.5 no N2 C2 N3 . . 110.7(3) no N2 C2 H2 . . 124.6 no N3 C2 H2 . . 124.6 no N3 C3 H3A . . 109.6 no N3 C3 H3B . . 109.6 no N3 C3 C4 . . 110.2(3) no H3A C3 H3B . . 108.1 no C4 C3 H3A . . 109.6 no C4 C3 H3B . . 109.6 no C5 C4 C3 . . 119.8(3) no C9 C4 C3 . . 120.8(3) no C9 C4 C5 . . 119.4(3) no C4 C5 H5 . . 119.9 no C6 C5 C4 . . 120.1(4) no C6 C5 H5 . . 119.9 no C5 C6 H6 . . 119.9 no C5 C6 C7 . . 120.3(4) no C7 C6 H6 . . 119.9 no C6 C7 H7A . . 119.7 no C8 C7 C6 . . 120.5(3) no C8 C7 H7A . . 119.7 no C7 C8 C9 . . 118.6(3) no C7 C8 C10 . . 123.4(3) no C9 C8 C10 . . 118.0(3) no C4 C9 C8 . . 121.0(3) no C4 C9 H9 . . 119.5 no C8 C9 H9 . . 119.5 no N6 C10 C8 . . 113.8(3) no N6 C10 H10A . . 108.8 no N6 C10 H10B . . 108.8 no C8 C10 H10A . . 108.8 no C8 C10 H10B . . 108.8 no H10A C10 H10B . . 107.7 no N4 C11 N6 . . 110.6(3) no N4 C11 H11 . . 124.7 no N6 C11 H11 . . 124.7 no N5 C12 N6 . . 108.4(3) no N5 C12 H12 . . 125.8 no N6 C12 H12 . . 125.8 no O1 C13 C14 . . 115.6(2) no O2 C13 O1 . . 125.5(3) no O2 C13 C14 . . 118.9(2) no C15 C14 C13 . . 122.5(2) no C15 C14 C19 . . 119.1(3) no C19 C14 C13 . . 118.4(2) no C14 C15 H15 . . 119.6 no C14 C15 C16 . . 120.8(2) no C16 C15 H15 . . 119.6 no C15 C16 C20 . . 118.1(2) no C17 C16 C15 . . 119.2(2) no C17 C16 C20 . . 122.6(2) no C16 C17 H17 . . 120.0 no C16 C17 C18 . . 120.1(3) no C18 C17 H17 . . 120.0 no C17 C18 C21 . . 121.6(3) no C19 C18 C17 . . 119.8(2) no C19 C18 C21 . . 118.5(2) no C14 C19 H19 . . 119.6 no C18 C19 C14 . . 120.8(2) no C18 C19 H19 . . 119.6 no O3 C20 C16 . . 119.3(2) no O4 C20 O3 . . 123.9(2) no O4 C20 C16 . . 116.8(3) no O5 C21 C18 . . 118.9(2) no O6 C21 O5 . . 121.9(2) no O6 C21 C18 . . 119.2(3) no 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 O1 3_667 2.027(2) y Co1 O3 4_576 2.1926(17) y Co1 O7 3_667 2.1230(18) y Co1 O7 . 2.056(2) y Co1 N1 . 2.188(2) y Co1 N4 3_566 2.163(2) y Co2 O2 . 2.058(2) y Co2 O3 2_646 2.2213(18) y Co2 O5 4_575 2.1241(17) y Co2 O6 4_575 2.1770(19) y Co2 O7 . 2.0007(18) y Co2 N2 . 2.127(2) y O1 C13 . 1.258(3) no O2 C13 . 1.254(3) no O3 C20 . 1.285(3) no O4 C20 . 1.240(3) no O5 C21 . 1.263(3) no O6 C21 . 1.255(3) no O7 H7 . 0.800(17) no N1 N2 . 1.382(3) no N1 C1 . 1.301(4) no N2 C2 . 1.303(3) no N3 C1 . 1.348(3) no N3 C2 . 1.353(4) no N3 C3 . 1.474(4) no N4 N5 . 1.382(4) no N4 C11 . 1.308(4) no N5 C12 . 1.312(5) no N6 C10 . 1.465(4) no N6 C11 . 1.339(4) no N6 C12 . 1.333(5) no C1 H1 . 0.9400 no C2 H2 . 0.9400 no C3 H3A . 0.9800 no C3 H3B . 0.9800 no C3 C4 . 1.508(4) no C4 C5 . 1.384(5) no C4 C9 . 1.381(4) no C5 H5 . 0.9400 no C5 C6 . 1.370(6) no C6 H6 . 0.9400 no C6 C7 . 1.386(5) no C7 H7A . 0.9400 no C7 C8 . 1.381(5) no C8 C9 . 1.391(4) no C8 C10 . 1.519(5) no C9 H9 . 0.9400 no C10 H10A . 0.9800 no C10 H10B . 0.9800 no C11 H11 . 0.9400 no C12 H12 . 0.9400 no C13 C14 . 1.504(4) no C14 C15 . 1.384(3) no C14 C19 . 1.390(4) no C15 H15 . 0.9400 no C15 C16 . 1.392(4) no C16 C17 . 1.390(3) no C16 C20 . 1.516(4) no C17 H17 . 0.9400 no C17 C18 . 1.394(4) no C18 C19 . 1.376(4) no C18 C21 . 1.502(3) no C19 H19 . 0.9400 no 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 O7 H7 O4 4_576 0.800(17) 2.08(2) 2.802(3) 149(3) yes C2 H2 O5 2_646 0.94 2.45 3.194(4) 136.4 no