#------------------------------------------------------------------------------ #$Date: 2019-07-26 07:52:10 +0300 (Fri, 26 Jul 2019) $ #$Revision: 217273 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021729.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_2021729 loop_ _publ_author_name 'Shao, Zhi-Chao' 'Meng, Xiang-Ru' 'Hou, Hong-Wei' _publ_section_title ; Effect of pH on the construction of Cd^II^ coordination polymers involving the 1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium) ligand ; _journal_coeditor_code SK3734 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619010192 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Cd (C22 H14 N2 O8)]' _chemical_formula_moiety 'C22 H14 Cd N2 O8' _chemical_formula_sum 'C22 H14 Cd N2 O8' _chemical_formula_weight 546.75 _chemical_name_systematic Poly[{\m~6~-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)}cadmium(II)] _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 93.757(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.6802(7) _cell_length_b 15.507(2) _cell_length_c 12.8345(17) _cell_measurement_reflns_used 5763 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.56 _cell_measurement_theta_min 2.63 _cell_volume 929.5(2) _computing_cell_refinement ; SAINT (Bruker 2016) ; _computing_data_collection ; APEX3 (Bruker 2016) ; _computing_data_reduction ; SAINT (Bruker 2016) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2005) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_unetI/netI 0.0430 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13107 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.634 _diffrn_reflns_theta_min 2.062 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.235 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.954 _exptl_crystal_description block _exptl_crystal_F_000 544 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.120 _refine_diff_density_max 1.628 _refine_diff_density_min -0.828 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 2142 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0398 _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^)+(0.0607P)^2^+1.1203P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0999 _refine_ls_wR_factor_ref 0.1080 _reflns_number_gt 1633 _reflns_number_total 2142 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3734sup1.cif _cod_data_source_block II _cod_database_code 2021729 _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 0.856 _shelx_estimated_absorpt_t_max 0.866 _shelx_hkl_file ; 1 0 0 5.70 2.10 1 0 0 5.70 1.70 -1 0 0 8.50 1.90 -1 0 0 3.70 1.60 -2 0 0 391.16 19.40 -2 0 0 380.56 18.80 2 0 0 392.26 19.40 2 0 0 383.56 18.80 -3 0 0 778.22 36.70 3 0 0 772.12 38.80 3 0 0 839.32 38.00 -3 0 0 837.82 38.70 -3 0 0 826.72 37.70 -4 0 0 168.48 16.10 4 0 0 146.69 18.10 4 0 0 160.88 19.60 4 0 0 178.08 22.30 -4 0 0 139.59 15.20 -4 0 0 164.48 19.30 5 0 0 6.10 16.30 5 0 0 -10.00 21.50 -5 0 0 -4.70 10.90 -6 0 0 284.97 33.40 6 0 0 264.77 33.90 -6 0 0 288.97 33.80 1 -1 0 16.70 2.70 -1 -1 0 19.10 3.10 -1 -1 0 14.30 2.30 -1 -1 0 15.00 2.30 1 -1 0 17.70 2.40 -1 1 0 18.50 2.40 1 1 0 14.60 2.20 -1 1 0 12.90 2.20 1 1 0 13.00 2.70 2 -1 0 341.77 17.90 -2 -1 0 366.86 17.90 -2 -1 0 361.86 18.80 -2 -1 0 345.07 17.30 2 -1 0 373.46 18.40 -2 1 0 353.26 17.70 2 1 0 379.26 18.00 2 1 0 374.06 19.20 -2 1 0 375.86 18.40 -3 1 0 89.59 11.30 -4 -1 0 39.40 8.80 4 -1 0 46.50 11.40 -4 -1 0 39.90 11.60 -4 -1 0 43.30 8.10 4 1 0 37.60 10.50 -4 1 0 59.79 11.20 4 1 0 64.49 12.30 5 -1 0 3.20 21.30 -5 -1 0 -13.40 16.50 5 -1 0 13.30 15.20 -5 -1 0 -12.80 10.40 -5 1 0 23.20 11.60 5 1 0 -16.30 20.50 -6 -1 0 41.90 20.00 6 -1 0 7.20 25.40 -6 -1 0 15.50 18.80 -6 1 0 22.40 18.30 -6 1 0 2.40 18.80 -1 -2 0 909.11 40.60 1 -2 0 981.00 40.90 -1 -2 0 969.40 41.60 1 -2 0 1007.10 40.90 1 -2 0 964.00 41.50 -1 -2 0 958.50 40.70 -1 2 0 940.81 40.80 1 2 0 934.21 40.60 1 2 0 965.50 40.70 -1 2 0 987.60 40.90 -2 -2 0 1025.50 44.10 2 -2 0 1007.50 44.40 -2 -2 0 974.10 43.50 -2 -2 0 954.40 44.90 2 -2 0 1011.00 44.10 -2 2 0 1021.40 44.20 2 2 0 1023.80 45.40 -2 2 0 1014.70 44.20 2 2 0 1041.00 44.00 3 -2 0 567.34 29.60 -3 -2 0 622.44 36.30 3 -2 0 604.44 30.90 -3 -2 0 587.14 28.90 3 -2 0 617.84 29.70 -3 -2 0 608.64 28.50 -3 2 0 574.64 29.50 -3 2 0 591.54 29.10 3 2 0 580.74 30.80 4 -2 0 406.46 25.50 -4 -2 0 356.66 27.40 4 -2 0 377.36 25.60 -4 -2 0 424.86 23.60 -4 -2 0 434.76 24.40 4 -2 0 378.96 28.70 4 2 0 437.96 27.20 -4 2 0 416.26 22.80 -4 2 0 387.26 25.80 -4 2 0 378.56 24.30 4 2 0 360.66 25.60 5 -2 0 146.49 25.30 -5 -2 0 139.29 18.00 5 -2 0 148.89 20.80 -5 -2 0 141.19 16.50 -5 2 0 149.69 15.80 6 -2 0 51.19 23.80 -6 -2 0 48.90 20.30 -6 -2 0 53.69 19.20 -6 2 0 60.59 21.80 -6 2 0 52.59 18.70 0 -3 0 2.10 1.90 0 -3 0 1.10 1.40 0 3 0 0.60 1.30 0 3 0 -0.20 1.40 0 3 0 -0.50 1.10 0 3 0 2.60 2.10 1 -3 0 369.86 17.10 -1 -3 0 385.86 17.20 1 -3 0 385.26 17.20 -1 -3 0 351.36 16.90 1 -3 0 387.76 18.20 1 3 0 373.96 16.90 -1 3 0 359.06 17.10 1 3 0 356.46 16.80 -1 3 0 371.76 17.00 2 -3 0 92.39 7.60 -2 -3 0 94.69 7.40 -2 -3 0 73.19 7.30 2 -3 0 82.99 8.10 2 -3 0 95.89 10.30 -2 3 0 83.69 7.20 -2 3 0 102.99 7.90 2 3 0 96.09 7.70 3 -3 0 125.09 11.70 -3 -3 0 164.38 11.40 3 -3 0 109.79 11.90 -3 -3 0 91.59 11.60 3 3 0 126.59 11.90 -3 3 0 117.39 12.30 -3 3 0 128.59 12.00 -4 -3 0 8.20 11.90 -4 -3 0 31.30 7.80 4 -3 0 16.20 9.40 4 -3 0 33.60 14.60 4 -3 0 11.70 11.30 4 3 0 17.50 9.80 -4 3 0 25.00 10.20 -4 3 0 19.10 9.00 5 -3 0 27.40 20.60 5 -3 0 97.09 25.00 -5 -3 0 32.10 12.80 -5 -3 0 41.00 14.40 -5 3 0 54.19 11.90 -6 -3 0 14.10 18.00 6 -3 0 11.00 23.30 -6 3 0 8.20 20.40 0 -4 0 1226.98 53.89 0 -4 0 1320.07 53.29 0 4 0 1241.78 53.59 0 4 0 1241.58 53.89 0 4 0 1284.47 53.29 0 4 0 1298.97 53.29 1 -4 0 1019.70 44.70 1 -4 0 1016.60 45.60 -1 -4 0 1050.39 44.50 -1 -4 0 1022.10 44.40 -1 -4 0 1047.50 43.80 1 4 0 1052.19 44.40 1 4 0 1036.90 44.40 1 4 0 1061.89 44.00 -1 4 0 1087.39 44.00 -1 4 0 1006.30 44.40 2 -4 0 568.54 25.70 -2 -4 0 533.25 26.90 -2 -4 0 529.35 25.10 -2 -4 0 551.04 25.30 2 -4 0 552.44 25.90 -2 4 0 539.25 25.40 -2 4 0 488.55 26.80 2 4 0 537.95 25.20 2 4 0 549.45 25.70 -3 -4 0 966.90 43.80 -3 -4 0 910.11 45.70 -3 -4 0 970.80 43.30 3 -4 0 933.61 44.40 3 -4 0 986.50 46.10 3 4 0 972.50 44.00 -3 4 0 949.71 44.00 -4 -4 0 298.67 24.70 -4 -4 0 279.37 19.80 -4 -4 0 287.67 19.90 4 -4 0 265.07 20.80 4 -4 0 264.87 23.10 4 -4 0 220.68 29.10 -4 4 0 272.07 20.00 -4 4 0 275.57 22.50 -5 -4 0 158.78 17.50 -5 -4 0 150.38 18.50 -5 4 0 168.48 22.60 -5 4 0 166.08 20.20 0 -5 0 3.80 2.80 0 5 0 -0.60 1.70 0 5 0 1.30 3.20 0 5 0 1.70 2.50 0 5 0 -1.30 2.10 1 -5 0 20.80 3.60 -1 -5 0 14.10 3.00 1 -5 0 19.50 5.30 1 -5 0 23.70 3.70 -1 -5 0 22.00 3.40 -1 -5 0 20.10 3.20 1 5 0 18.80 3.70 -1 5 0 12.60 3.70 1 5 0 9.70 2.90 -1 5 0 17.90 3.30 -1 5 0 19.00 3.30 -2 -5 0 8.90 3.80 -2 -5 0 6.20 5.70 2 -5 0 4.30 4.50 2 -5 0 13.30 6.10 -2 -5 0 8.60 4.20 2 -5 0 13.00 4.20 -2 5 0 6.80 4.00 2 5 0 11.80 3.90 2 5 0 8.80 4.10 -2 5 0 10.80 4.60 -3 -5 0 17.80 5.60 -3 -5 0 17.90 5.80 3 -5 0 20.60 7.70 -3 -5 0 16.20 9.20 3 -5 0 9.60 5.50 3 -5 0 14.00 12.30 3 5 0 12.70 6.40 -3 5 0 3.00 5.60 -3 5 0 9.80 6.70 4 -5 0 10.80 9.10 -4 -5 0 15.80 9.20 -4 -5 0 3.40 7.70 4 -5 0 48.60 12.10 4 -5 0 32.00 16.60 -4 5 0 4.80 11.20 -4 5 0 18.50 9.20 -5 -5 0 30.70 13.70 5 -5 0 15.70 16.20 -5 -5 0 27.10 12.70 -5 5 0 16.90 16.30 0 -6 0 50.99 5.30 0 -6 0 57.99 6.60 0 6 0 49.00 5.10 0 6 0 38.10 4.70 0 6 0 55.69 7.50 0 6 0 37.40 5.00 -1 -6 0 424.96 20.20 1 -6 0 424.36 21.00 -1 -6 0 427.26 20.60 1 -6 0 467.15 20.50 -1 -6 0 408.36 20.50 1 -6 0 455.45 20.90 1 -6 0 428.06 22.50 1 6 0 429.96 20.60 -1 6 0 426.76 21.00 -1 6 0 479.25 20.40 1 6 0 424.76 20.50 1 6 0 431.66 20.70 -2 -6 0 1244.18 56.29 2 -6 0 1206.28 56.39 -2 -6 0 1261.47 54.09 2 -6 0 1278.27 54.59 2 -6 0 1270.67 54.69 -2 -6 0 1188.78 53.89 -2 6 0 1227.58 54.39 2 6 0 1233.68 53.99 -2 6 0 1259.87 53.29 -2 6 0 1254.47 54.19 2 6 0 1185.38 53.99 3 -6 0 195.88 20.80 -3 -6 0 199.98 14.10 3 -6 0 192.28 14.60 3 -6 0 187.88 16.00 -3 -6 0 190.68 18.70 -3 -6 0 180.48 14.20 3 6 0 190.28 15.90 -3 6 0 160.48 14.30 -3 6 0 174.68 14.80 3 6 0 187.18 14.90 4 -6 0 643.04 36.10 4 -6 0 651.13 43.10 -4 -6 0 614.94 32.70 4 -6 0 604.64 33.90 -4 -6 0 592.84 32.60 -4 6 0 576.04 34.70 -4 6 0 628.64 33.90 -5 -6 0 149.99 24.70 5 -6 0 257.97 27.00 -5 -6 0 182.88 23.90 -5 6 0 258.97 28.60 0 -7 0 3.30 3.10 0 -7 0 -0.70 4.10 0 7 0 3.50 3.80 0 7 0 -3.50 2.50 0 7 0 -1.10 3.60 0 7 0 2.80 3.40 1 -7 0 26.90 4.70 -1 -7 0 35.10 4.90 1 -7 0 35.70 4.40 1 -7 0 28.60 6.70 -1 -7 0 31.70 4.90 -1 -7 0 20.80 4.80 1 -7 0 23.70 5.20 1 7 0 34.10 6.80 -1 7 0 26.00 4.40 -1 7 0 33.30 7.20 1 7 0 32.90 5.40 -1 7 0 32.40 4.80 1 7 0 30.70 5.00 2 -7 0 79.69 11.30 2 -7 0 71.79 8.90 -2 -7 0 68.39 8.60 2 -7 0 64.69 8.40 -2 -7 0 58.79 6.90 2 7 0 50.29 7.40 2 7 0 73.79 8.30 -2 7 0 72.09 9.10 -2 7 0 75.69 8.30 -2 7 0 67.69 8.50 -3 -7 0 23.90 8.00 3 -7 0 28.30 7.80 -3 -7 0 16.10 7.00 3 -7 0 20.40 12.30 -3 -7 0 25.40 10.30 3 -7 0 16.30 8.50 3 7 0 32.60 8.10 3 7 0 19.70 8.90 -3 7 0 24.70 8.40 -3 7 0 32.70 7.30 -3 7 0 34.30 7.90 -4 -7 0 14.30 9.80 4 -7 0 2.20 9.70 -4 -7 0 9.40 8.50 -4 7 0 0.50 10.40 -5 -7 0 27.30 16.00 5 -7 0 -0.90 17.30 -5 -7 0 13.60 13.60 -5 7 0 9.50 16.10 0 -8 0 387.46 19.00 0 -8 0 370.36 20.40 0 8 0 377.56 20.50 0 8 0 403.46 19.20 0 8 0 369.46 18.70 0 8 0 375.86 19.60 -1 -8 0 1891.71 80.49 -1 -8 0 1830.42 80.29 1 -8 0 1875.91 81.09 -1 -8 0 1844.42 80.19 1 -8 0 1987.30 80.09 1 -8 0 1865.41 80.69 1 -8 0 1878.31 82.49 -1 8 0 1882.71 80.79 1 8 0 1892.41 80.39 -1 8 0 1858.81 82.39 1 8 0 1921.01 80.49 -1 8 0 1931.01 82.49 1 8 0 1866.11 80.59 -2 -8 0 1385.96 60.49 2 -8 0 1398.46 63.69 2 -8 0 1351.16 61.09 2 -8 0 1346.27 60.89 -2 -8 0 1335.07 60.39 2 8 0 1367.26 60.59 2 8 0 1386.46 60.89 -2 8 0 1356.96 60.59 -2 8 0 1461.65 59.89 -2 8 0 1413.56 61.09 3 -8 0 154.78 18.60 3 -8 0 157.08 16.70 3 -8 0 159.98 15.50 -3 -8 0 142.69 13.60 -3 -8 0 144.79 14.60 -3 -8 0 134.49 16.10 -3 8 0 163.38 15.00 -3 8 0 140.69 14.70 -3 8 0 157.48 15.40 3 8 0 150.38 16.80 3 8 0 116.19 14.90 -4 -8 0 128.29 14.80 -4 -8 0 124.39 15.20 4 -8 0 150.38 16.70 -4 8 0 156.48 19.60 -4 8 0 129.39 15.00 5 -8 0 108.89 21.30 -5 -8 0 108.99 19.40 -5 -8 0 95.49 18.50 -5 8 0 142.39 21.60 0 -9 0 3.20 4.40 0 -9 0 -1.00 5.90 0 9 0 -1.30 6.20 0 9 0 0.70 4.70 0 9 0 -1.50 4.00 0 9 0 0.80 3.90 -1 -9 0 9.00 5.30 -1 -9 0 9.60 4.10 1 -9 0 -2.20 4.40 1 -9 0 3.00 5.20 1 -9 0 5.00 4.80 -1 -9 0 10.10 4.70 1 -9 0 -0.20 7.40 1 9 0 0.40 5.40 1 9 0 2.30 5.00 -1 9 0 4.60 5.20 -1 9 0 1.40 4.70 1 9 0 5.60 5.30 -2 -9 0 0.80 5.40 2 -9 0 6.50 9.50 2 -9 0 2.20 6.80 2 -9 0 7.70 5.20 -2 -9 0 1.80 4.90 -2 9 0 7.80 6.50 2 9 0 5.10 6.80 -2 9 0 0.60 4.80 -2 9 0 7.50 6.10 2 9 0 3.40 6.20 -3 -9 0 8.90 7.50 3 -9 0 -4.30 10.30 -3 -9 0 -8.60 6.50 3 -9 0 0.00 13.50 3 -9 0 10.60 8.70 3 9 0 1.70 10.40 3 9 0 24.20 11.40 -3 9 0 3.20 8.50 -3 9 0 10.60 8.30 -3 9 0 -10.70 7.50 4 -9 0 8.20 10.50 -4 -9 0 2.70 11.90 -4 -9 0 7.50 10.50 -4 9 0 16.00 12.20 -4 9 0 -1.90 11.00 -5 -9 0 0.70 13.70 5 -9 0 -10.00 17.30 -5 -9 0 -7.00 18.30 -5 9 0 -9.20 18.30 0 -10 0 1132.29 49.10 0 -10 0 1054.49 50.59 0 10 0 1143.09 49.30 0 10 0 1075.09 50.49 0 10 0 1103.09 49.80 -1 -10 0 518.15 29.60 -1 -10 0 540.25 27.50 1 -10 0 580.64 27.50 1 -10 0 545.35 27.40 1 -10 0 579.84 34.90 1 -10 0 551.94 28.70 -1 -10 0 578.94 27.60 1 10 0 538.05 28.30 1 10 0 556.84 28.00 -1 10 0 567.44 27.50 -1 10 0 547.85 27.90 1 10 0 579.74 27.90 2 -10 0 886.21 43.30 -2 -10 0 928.51 43.10 -2 -10 0 935.61 42.70 2 -10 0 904.91 47.10 2 10 0 909.51 43.40 2 10 0 921.31 43.10 -2 10 0 909.21 43.20 -2 10 0 932.41 42.30 -3 -10 0 87.59 11.20 3 -10 0 93.49 13.30 -3 -10 0 91.69 12.30 3 -10 0 78.59 11.80 -3 10 0 81.09 12.30 -3 10 0 86.39 12.00 -3 10 0 92.79 12.70 4 -10 0 81.69 15.20 -4 -10 0 60.39 13.40 -4 10 0 87.89 15.70 -4 10 0 40.20 14.00 -5 -10 0 124.39 22.30 -5 -10 0 120.99 19.50 5 -10 0 103.49 23.30 -5 10 0 119.89 23.90 0 -11 0 6.30 8.30 0 -11 0 4.50 5.30 0 11 0 -2.30 5.60 0 11 0 -8.80 5.20 0 11 0 -5.20 6.80 0 11 0 3.10 6.70 1 -11 0 146.39 15.00 1 -11 0 145.39 12.90 -1 -11 0 139.49 13.50 1 -11 0 126.79 15.50 1 -11 0 121.39 12.50 -1 -11 0 142.09 12.60 -1 -11 0 117.29 13.70 1 11 0 140.59 13.20 1 11 0 154.88 14.30 -1 11 0 147.19 13.00 1 11 0 151.58 14.50 1 11 0 149.59 13.20 -2 -11 0 196.68 16.10 2 -11 0 204.08 23.70 -2 -11 0 172.38 18.00 2 -11 0 207.88 18.70 2 -11 0 221.58 16.80 -2 -11 0 216.78 17.20 2 11 0 219.88 18.50 2 11 0 218.88 17.60 -2 11 0 209.68 18.00 -2 11 0 236.58 17.00 -3 -11 0 -4.20 7.80 3 -11 0 10.70 12.60 3 -11 0 -1.60 8.80 -3 -11 0 16.10 9.90 -3 11 0 -2.40 9.30 -3 11 0 13.80 9.80 -3 11 0 -17.50 10.40 4 -11 0 -11.90 13.00 -4 -11 0 17.10 12.30 -4 -11 0 16.10 14.80 -4 11 0 0.10 13.20 -4 11 0 5.60 15.20 -5 -11 0 -1.60 21.20 -5 -11 0 -1.50 15.40 5 -11 0 -16.20 20.00 -5 11 0 29.30 21.10 0 -12 0 881.01 39.90 0 -12 0 824.72 42.10 0 12 0 826.82 40.30 0 12 0 852.31 39.80 0 12 0 793.42 41.50 0 12 0 842.22 40.00 1 -12 0 525.85 29.80 -1 -12 0 509.05 28.90 1 -12 0 539.55 28.00 1 -12 0 516.75 32.30 -1 -12 0 515.65 27.70 1 -12 0 516.35 28.30 1 12 0 523.25 28.70 1 12 0 530.75 29.10 -1 12 0 533.75 27.80 -1 12 0 524.75 28.10 1 12 0 519.45 28.20 1 12 0 527.35 28.90 -1 12 0 553.54 28.10 -2 -12 0 346.07 21.10 -2 -12 0 365.76 22.30 2 -12 0 320.57 25.00 -2 -12 0 333.97 21.80 2 -12 0 354.86 22.50 2 12 0 352.46 24.40 -2 12 0 366.46 23.60 -2 12 0 368.76 23.20 2 12 0 351.96 22.00 -3 -12 0 149.99 17.40 3 -12 0 168.88 19.20 -3 -12 0 171.08 20.40 3 -12 0 143.69 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180.08 14.90 -3 -10 2 148.99 17.30 3 -10 -2 153.58 17.80 3 -10 -2 146.79 15.90 -3 10 2 138.19 16.70 -3 10 2 156.18 15.60 -3 10 2 163.48 15.90 2 -10 -2 323.97 22.20 -2 -10 2 345.17 20.40 -2 -10 2 323.07 19.40 2 -10 -2 307.87 25.20 2 -10 -2 322.87 19.00 -2 10 2 305.87 23.90 -2 10 2 349.37 21.50 2 10 -2 344.07 19.50 2 10 -2 325.17 21.50 -2 10 2 326.77 21.20 -1 -10 2 223.08 14.60 1 -10 -2 227.28 14.80 1 -10 -2 211.78 16.70 -1 -10 2 214.28 14.30 1 -10 -2 219.88 14.20 1 -10 -2 210.58 18.20 -1 10 2 183.48 14.70 1 10 -2 214.18 15.40 -1 10 2 202.38 18.10 1 10 -2 200.58 15.80 1 10 -2 223.18 13.90 -1 10 2 200.58 18.70 0 -10 2 519.45 28.50 0 -10 -2 552.14 27.20 0 -10 -2 515.75 28.70 0 -10 2 556.54 26.40 0 10 2 543.65 32.00 0 10 2 558.94 28.10 0 10 -2 554.64 26.60 0 10 -2 551.04 26.60 0 10 -2 522.75 26.90 0 10 2 554.04 29.00 1 -10 2 977.50 46.50 -1 -10 -2 1012.50 46.40 1 -10 2 1045.90 45.00 1 -10 2 1013.40 46.40 1 -10 2 1016.50 49.20 -1 -10 -2 990.40 46.50 -1 -10 -2 987.60 46.10 1 10 2 1029.80 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-33.10 24.30 0 -12 13 -24.00 17.30 0 12 13 -8.70 16.40 0 12 13 10.40 23.30 -3 0 14 446.36 36.10 -2 0 14 56.59 16.80 -1 0 14 617.24 40.10 0 0 14 53.19 16.80 0 0 14 86.89 14.20 1 0 14 209.38 20.00 1 0 14 245.88 30.50 2 0 14 76.19 17.20 2 0 14 99.89 21.20 -3 1 14 25.50 17.70 -2 -1 14 -3.50 14.40 -2 1 14 0.90 15.10 -1 -1 14 84.09 16.80 -1 1 14 58.69 17.80 -1 1 14 46.10 21.70 0 -1 14 32.60 13.90 0 1 14 7.60 13.20 0 1 14 30.10 20.20 1 -1 14 18.30 12.00 1 -1 14 10.30 15.90 1 1 14 33.40 10.80 1 1 14 18.80 15.60 -2 -1 -14 28.70 12.90 2 -1 14 1.30 16.60 2 -1 14 -0.80 16.30 2 1 14 31.50 19.30 2 1 14 -38.70 15.50 -3 2 14 112.29 21.90 -2 -2 14 166.38 19.10 -2 2 14 147.79 20.60 -1 -2 14 341.97 29.30 -1 2 14 275.67 31.70 0 -2 14 480.15 32.10 0 2 14 378.86 48.00 0 2 14 318.97 22.90 0 2 14 421.16 29.70 1 -2 14 309.67 25.10 1 -2 14 310.67 30.60 1 2 14 279.07 33.60 1 2 14 221.78 22.90 -2 -2 -14 55.99 15.00 2 -2 14 46.70 18.60 2 -2 14 71.59 18.10 2 2 14 62.89 20.30 2 2 14 71.39 17.40 -3 -3 14 12.70 16.90 -3 3 14 10.40 12.50 -3 3 14 24.30 21.80 -2 -3 14 -3.80 14.60 -2 3 14 14.20 18.00 -2 3 14 -1.40 11.20 -2 3 14 4.80 10.40 -1 -3 14 -17.00 12.40 -1 3 14 13.90 17.50 -1 3 14 12.40 9.70 -1 3 14 8.60 9.80 0 -3 14 43.60 15.10 0 3 14 20.30 17.20 0 3 14 35.80 12.00 0 3 14 18.60 14.80 0 3 14 34.00 10.50 1 -3 14 33.50 16.80 1 -3 14 40.30 11.90 1 3 14 18.00 17.30 1 3 14 34.20 13.00 2 -3 14 42.40 19.20 -2 -3 -14 41.80 15.50 2 -3 14 44.50 17.40 2 3 14 66.89 23.60 2 3 14 60.09 17.80 -3 -4 14 255.27 30.80 -3 4 14 260.07 32.60 -3 4 14 248.08 25.50 -2 -4 14 182.18 19.30 -2 -4 14 204.68 20.90 -2 4 14 158.98 17.10 -1 -4 14 236.98 25.70 -1 -4 14 184.98 21.00 -1 4 14 181.98 25.00 -1 4 14 159.98 20.30 -1 4 14 217.08 20.50 0 -4 14 324.57 22.20 0 -4 14 378.86 28.40 0 4 14 292.67 24.50 0 4 14 239.68 29.80 0 4 14 276.57 29.80 0 4 14 301.37 25.40 1 -4 14 222.98 22.10 1 -4 14 238.68 27.80 1 4 14 235.38 27.60 1 4 14 151.28 24.50 -2 -4 -14 86.59 18.00 2 -4 14 91.89 20.70 2 -4 14 79.49 19.60 2 4 14 111.59 23.30 -3 -5 14 -18.40 18.50 -3 5 14 -1.90 14.70 -3 5 14 16.00 24.30 -2 -5 14 7.20 13.50 -2 -5 14 8.60 13.40 -2 5 14 9.10 13.20 -2 5 14 32.90 18.80 -1 -5 14 0.50 9.70 -1 -5 14 -13.00 11.80 -1 -5 14 -8.80 13.70 -1 5 14 16.90 12.60 -1 5 14 22.50 12.40 -1 5 14 4.60 17.10 0 -5 14 -2.80 13.20 0 -5 14 2.50 10.80 0 5 14 12.50 14.90 0 5 14 4.30 17.90 0 5 14 0.20 12.90 1 -5 14 -9.40 15.90 1 -5 14 22.40 12.70 1 5 14 7.90 15.40 1 5 14 31.80 17.40 1 5 14 12.70 19.50 -2 -5 -14 0.70 15.00 2 -5 14 6.40 17.20 2 5 14 -39.70 22.30 -3 -6 14 166.18 22.40 -3 -6 14 125.99 16.00 -3 6 14 192.68 30.50 -3 6 14 130.19 20.00 -2 -6 14 218.18 21.70 -2 -6 14 248.68 26.60 -2 -6 14 202.58 21.30 -2 6 14 189.78 24.90 -2 6 14 192.88 27.00 -1 -6 14 274.17 26.60 -1 -6 14 284.57 23.00 -1 -6 14 359.66 25.00 -1 6 14 249.58 29.30 -1 6 14 237.98 25.90 0 -6 14 85.39 17.00 0 -6 14 105.69 13.40 0 6 14 113.59 22.40 0 6 14 80.79 21.50 0 6 14 91.29 17.00 1 -6 14 315.57 26.00 1 -6 14 320.77 30.20 1 6 14 253.37 32.90 1 6 14 216.68 28.70 2 -6 14 221.78 26.80 -2 -6 -14 246.58 30.80 2 -6 14 197.78 24.30 2 6 14 237.78 32.20 -2 -7 14 10.10 16.10 -2 -7 14 -5.30 11.00 -2 7 14 6.00 14.90 -2 7 14 -11.60 23.50 -1 -7 14 47.40 12.60 -1 -7 14 45.90 12.40 -1 -7 14 33.10 14.10 -1 7 14 39.10 14.40 -1 7 14 30.60 20.80 0 -7 14 -14.20 11.40 0 -7 14 7.80 14.60 0 7 14 18.10 20.40 0 7 14 9.30 15.30 1 -7 14 -11.50 14.30 1 -7 14 20.60 16.60 1 7 14 13.40 17.30 1 7 14 -0.70 20.30 -2 -7 -14 35.60 18.80 2 -7 14 -8.70 20.10 2 -7 14 19.60 19.10 2 7 14 11.40 24.60 -2 -8 14 159.38 17.20 -2 8 14 168.38 20.50 -2 8 14 169.28 27.70 -1 -8 14 178.08 21.60 -1 -8 14 156.78 18.90 -1 -8 14 150.88 17.10 -1 8 14 180.08 27.60 -1 8 14 124.99 20.50 0 -8 14 244.28 25.80 0 8 14 299.07 40.40 0 8 14 267.37 29.40 1 -8 14 101.69 19.80 1 8 14 70.69 24.70 1 8 14 73.09 19.70 -2 -9 14 33.90 16.30 -2 -9 14 13.30 13.70 -2 9 14 6.10 25.70 -2 9 14 14.10 17.20 -1 -9 14 -4.40 13.30 -1 -9 14 -20.30 12.00 -1 -9 14 18.10 12.40 -1 9 14 -22.30 22.70 -1 9 14 18.90 15.80 0 -9 14 -16.80 15.40 0 -9 14 1.80 15.30 0 9 14 -1.20 22.30 0 9 14 40.90 17.10 1 -9 14 4.70 17.00 1 -9 14 -4.90 16.50 1 9 14 -12.30 24.10 1 9 14 -14.60 18.30 -1 -10 14 254.87 28.30 -1 10 14 219.48 30.60 -1 10 14 243.78 31.70 0 -10 14 -18.50 16.80 0 -10 14 40.20 18.10 0 10 14 -5.00 23.40 0 10 14 7.80 18.90 1 -10 14 272.77 34.20 1 -10 14 298.87 35.70 1 10 14 270.27 35.80 1 10 14 333.27 33.30 -2 0 15 7.40 18.70 0 0 15 -8.00 14.80 0 0 15 5.80 16.60 1 0 15 -6.00 18.60 2 0 15 -12.60 19.10 2 0 15 -1.70 19.60 -2 -1 15 202.98 24.90 -2 1 15 185.68 28.90 -1 -1 15 292.97 34.50 -1 1 15 233.08 28.30 0 -1 15 244.58 26.80 0 1 15 197.68 25.50 0 1 15 154.38 20.00 1 -1 15 43.10 16.90 1 -1 15 89.09 19.90 1 1 15 27.50 18.40 1 1 15 27.50 15.00 2 -1 15 127.49 22.00 2 -1 15 100.89 21.10 2 1 15 114.09 20.60 2 1 15 99.29 24.50 -2 -2 15 12.20 17.60 -2 2 15 -7.60 19.90 -1 -2 15 2.90 18.00 -1 2 15 1.70 18.80 0 -2 15 3.90 17.10 0 2 15 -15.00 18.90 0 2 15 15.60 17.10 1 -2 15 53.59 18.30 1 -2 15 41.60 14.80 1 2 15 34.50 21.00 1 2 15 62.19 21.60 2 -2 15 75.49 20.40 2 -2 15 31.00 19.30 2 2 15 23.40 20.00 2 2 15 29.20 21.50 -2 -3 15 216.68 25.10 -2 3 15 218.18 29.00 -1 -3 15 223.78 22.50 -1 -3 15 200.48 24.40 -1 3 15 209.48 28.00 0 -3 15 487.85 34.60 0 3 15 395.76 27.70 0 3 15 338.57 39.00 0 3 15 308.67 35.20 1 -3 15 129.99 20.40 1 -3 15 121.19 17.20 1 3 15 94.09 17.50 1 3 15 68.39 23.00 2 -3 15 189.18 26.70 2 -3 15 257.07 32.60 2 3 15 205.18 29.30 -2 -4 15 26.10 16.80 -2 4 15 7.90 22.50 -2 4 15 1.80 13.10 -1 -4 15 -11.30 12.80 -1 -4 15 3.10 16.00 -1 4 15 -13.80 19.10 -1 4 15 16.00 13.80 0 -4 15 22.40 17.40 0 -4 15 23.00 12.90 0 4 15 5.20 18.30 0 4 15 11.80 21.60 1 -4 15 -24.10 15.20 1 -4 15 -9.00 13.80 1 4 15 22.60 22.80 1 4 15 -4.40 16.80 2 -4 15 16.00 18.90 2 -4 15 14.90 21.80 2 4 15 8.70 27.10 -2 -5 15 197.58 22.60 -2 5 15 200.98 25.50 -2 5 15 165.98 26.90 -1 -5 15 121.69 15.70 -1 -5 15 105.19 18.90 -1 5 15 82.69 23.40 -1 5 15 141.99 17.90 0 -5 15 249.97 23.10 0 -5 15 286.97 31.30 0 5 15 208.48 26.70 0 5 15 241.98 30.30 1 -5 15 278.57 32.00 1 -5 15 254.47 26.70 1 5 15 187.58 23.80 1 5 15 254.47 32.70 -2 -6 15 -0.90 17.70 -2 -6 15 -17.50 16.90 -2 6 15 -6.10 22.90 -2 6 15 12.00 16.30 -1 -6 15 0.60 12.90 -1 -6 15 -1.00 16.60 -1 -6 15 3.90 12.40 -1 6 15 -25.00 20.40 -1 6 15 25.30 15.80 0 -6 15 1.10 16.70 0 -6 15 26.80 12.80 0 6 15 15.50 15.40 0 6 15 -30.50 22.10 1 -6 15 10.50 18.00 1 -6 15 -32.40 14.70 1 6 15 -12.80 16.90 1 6 15 -14.60 22.60 -2 -7 15 213.38 24.30 -1 -7 15 142.29 16.80 -1 -7 15 155.08 17.70 -1 -7 15 233.48 29.10 -1 7 15 160.28 20.40 -1 7 15 134.59 27.10 0 -7 15 90.49 19.70 0 -7 15 97.19 15.80 0 7 15 61.19 23.70 0 7 15 95.29 18.00 1 -7 15 276.37 35.00 1 7 15 255.87 33.80 1 7 15 252.37 32.90 -1 -8 15 -15.60 14.00 -1 -8 15 31.60 17.20 -1 -8 15 -3.40 14.90 -1 8 15 -11.30 17.00 -1 8 15 -19.60 23.70 0 -8 15 21.50 17.90 0 -8 15 18.80 14.70 0 8 15 8.00 21.70 0 8 15 18.50 19.00 -2 0 16 247.48 29.70 -1 0 16 154.18 28.90 0 0 16 407.26 41.30 1 0 16 45.60 22.70 -2 -1 16 -23.30 21.40 -2 1 16 29.90 21.90 -1 -1 16 13.90 21.50 -1 1 16 20.40 23.10 0 -1 16 79.59 21.20 0 1 16 5.70 21.10 1 -1 16 4.80 21.60 1 1 16 -6.00 22.50 -1 -2 16 285.57 31.00 -1 2 16 262.17 32.10 0 -2 16 120.39 24.10 0 2 16 103.49 24.90 1 -2 16 171.48 25.20 1 2 16 173.78 28.60 1 2 16 163.28 21.50 -1 -3 16 -22.60 20.30 -1 -3 16 -9.10 14.40 -1 3 16 -21.50 22.00 0 -3 16 7.30 20.30 0 3 16 29.00 23.50 1 -3 16 -10.70 17.30 1 -3 16 -4.00 22.10 1 3 16 3.40 24.10 1 3 16 -11.60 17.90 -1 -4 16 177.78 18.70 -1 -4 16 188.68 26.30 -1 4 16 118.59 25.70 -1 4 16 156.08 17.70 0 -4 16 195.18 25.40 0 4 16 141.89 19.30 0 4 16 78.09 26.90 -1 -5 16 1.30 19.70 -1 -5 16 -3.10 15.40 -1 5 16 5.40 23.20 -1 5 16 -16.70 15.20 0 -5 16 51.59 14.50 0 -5 16 42.40 21.20 0 5 16 17.30 17.30 0 5 16 0.70 22.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57557 _shelx_res_file ; TITL mo_180629c_0m_a.res in P2(1)/c a.res created by SHELXL-2018/3 at 16:55:48 on 17-Jun-2019 REM Old TITL mo_180629c_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.098, Rweak 0.004, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C22 Cd N4 O6 CELL 0.71073 4.6802 15.5069 12.8345 90 93.757 90 ZERR 2 0.0007 0.0022 0.0017 0 0.005 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cd N O UNIT 44 28 2 4 16 L.S. 20 PLAN 20 SIZE 0.12 0.13 0.13 TEMP 20 ACTA BOND $H LIST 4 conf htab FMAP 2 WGHT 0.060671 1.120299 FVAR 0.47996 CD1 3 1.000000 0.500000 0.000000 10.50000 0.02596 0.01429 = 0.01388 -0.00044 0.00538 -0.00244 O1 5 0.887256 0.260492 0.044273 11.00000 0.06129 0.03428 = 0.03999 -0.00519 0.02977 -0.00560 O2 5 0.874661 0.395633 0.107893 11.00000 0.03809 0.02591 = 0.02666 0.00717 0.00810 -0.00839 O3 5 0.722252 0.054040 0.357746 11.00000 0.03882 0.02422 = 0.02103 0.00237 0.00082 0.01037 O4 5 0.345145 0.090947 0.447668 11.00000 0.04088 0.02714 = 0.03702 0.01005 0.01601 -0.00118 C1 1 0.816721 0.316084 0.104895 11.00000 0.02432 0.02715 = 0.01870 0.00390 0.00120 -0.00049 C2 1 0.522736 0.102730 0.380733 11.00000 0.02732 0.01779 = 0.02322 0.00053 -0.00049 -0.00460 C3 1 0.499418 0.188031 0.323577 11.00000 0.02069 0.02047 = 0.01538 0.00135 0.00038 -0.00242 C4 1 0.658044 0.208456 0.239360 11.00000 0.02181 0.01889 = 0.01709 -0.00159 0.00385 -0.00070 AFIX 43 H4 2 0.782571 0.168006 0.213895 11.00000 -1.20000 AFIX 0 C5 1 0.631151 0.289006 0.193179 11.00000 0.02320 0.02208 = 0.01476 0.00124 0.00188 -0.00449 C6 1 0.447995 0.348203 0.231886 11.00000 0.02712 0.01552 = 0.01738 0.00121 0.00150 -0.00194 AFIX 43 H6 2 0.428862 0.402490 0.201430 11.00000 -1.20000 AFIX 0 C7 1 0.315023 0.249604 0.360177 11.00000 0.02164 0.02113 = 0.01481 0.00064 0.00192 -0.00180 AFIX 43 H7 2 0.205674 0.236937 0.416157 11.00000 -1.20000 AFIX 0 C8 1 0.122495 0.396675 0.361480 11.00000 0.02595 0.02560 = 0.02435 -0.00420 0.00261 0.00862 AFIX 23 H8A 2 -0.027009 0.370773 0.400017 11.00000 -1.20000 H8B 2 0.032522 0.432600 0.306832 11.00000 -1.20000 AFIX 0 C9 1 0.315003 0.450964 0.433910 11.00000 0.02631 0.01814 = 0.02488 -0.00104 -0.00086 0.00752 C10 1 0.346039 0.432115 0.538955 11.00000 0.04558 0.02616 = 0.02165 0.00127 0.00648 -0.00473 AFIX 43 H10 2 0.243812 0.386743 0.565869 11.00000 -1.20000 AFIX 0 C11 1 0.468928 0.518834 0.394987 11.00000 0.05221 0.02370 = 0.01932 0.00227 0.00065 -0.00269 AFIX 43 H11 2 0.448737 0.531828 0.324147 11.00000 -1.20000 AFIX 0 N1 4 0.295081 0.327802 0.314279 11.00000 0.01937 0.01832 = 0.01863 -0.00152 0.00267 0.00097 HKLF 4 REM mo_180629c_0m_a.res in P2(1)/c REM wR2 = 0.1080, GooF = S = 1.066, Restrained GooF = 1.066 for all data REM R1 = 0.0398 for 1633 Fo > 4sig(Fo) and 0.0600 for all 2142 data REM 151 parameters refined using 0 restraints END WGHT 0.0549 0.5917 REM Instructions for potential hydrogen bonds EQIV $6 -x+1, y+1/2, -z+1/2 HTAB C6 O3_$6 EQIV $9 x-1, -y+1/2, z+1/2 HTAB C7 O1_$9 REM Highest difference peak 1.628, deepest hole -0.828, 1-sigma level 0.137 Q1 1 1.2084 0.5023 0.0020 11.00000 0.05 1.63 Q2 1 1.1039 0.5527 -0.0016 11.00000 0.05 1.11 Q3 1 0.9697 0.3836 -0.0040 11.00000 0.05 0.53 Q4 1 0.3148 0.0464 0.4794 11.00000 0.05 0.52 Q5 1 0.3738 0.2104 0.3400 11.00000 0.05 0.49 Q6 1 0.2881 0.0870 0.3891 11.00000 0.05 0.48 Q7 1 0.3309 0.4980 0.4176 11.00000 0.05 0.48 Q8 1 0.9871 0.1003 0.3848 11.00000 0.05 0.41 Q9 1 0.2932 0.0929 0.5184 11.00000 0.05 0.40 Q10 1 0.6814 0.4399 0.0112 11.00000 0.05 0.35 Q11 1 1.0762 0.3665 0.1012 11.00000 0.05 0.34 Q12 1 0.5034 0.0957 0.4580 11.00000 0.05 0.34 Q13 1 0.5277 0.2463 0.0170 11.00000 0.05 0.33 Q14 1 0.5191 0.0744 0.5257 11.00000 0.05 0.33 Q15 1 0.1705 0.1063 0.4632 11.00000 0.05 0.32 Q16 1 0.5523 0.1574 0.3586 11.00000 0.05 0.32 Q17 1 0.4725 0.5490 0.4367 11.00000 0.05 0.32 Q18 1 0.8102 0.4299 0.1173 11.00000 0.05 0.31 Q19 1 0.5142 0.2579 0.0383 11.00000 0.05 0.31 Q20 1 0.6363 0.1278 0.4940 11.00000 0.05 0.31 ; _shelx_res_checksum 49126 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Cd Cd1 1.000000 0.500000 0.000000 0.01787(15) Uani d 1 O O1 0.8873(8) 0.2605(2) 0.0443(3) 0.0440(9) Uani d 1 O O2 0.8747(7) 0.39563(19) 0.1079(2) 0.0300(7) Uani d 1 O O3 0.7223(6) 0.05404(18) 0.3577(2) 0.0281(7) Uani d 1 O O4 0.3451(7) 0.09095(19) 0.4477(3) 0.0344(8) Uani d 1 C C1 0.8167(9) 0.3161(3) 0.1049(3) 0.0234(9) Uani d 1 C C2 0.5227(9) 0.1027(3) 0.3807(3) 0.0229(9) Uani d 1 C C3 0.4994(9) 0.1880(3) 0.3236(3) 0.0189(8) Uani d 1 C C4 0.6580(9) 0.2085(2) 0.2394(3) 0.0192(8) Uani d 1 H H4 0.782571 0.168006 0.213895 0.023 Uiso calc 1 C C5 0.6312(9) 0.2890(3) 0.1932(3) 0.0200(8) Uani d 1 C C6 0.4480(9) 0.3482(2) 0.2319(3) 0.0200(8) Uani d 1 H H6 0.428862 0.402490 0.201430 0.024 Uiso calc 1 C C7 0.3150(8) 0.2496(2) 0.3602(3) 0.0192(8) Uani d 1 H H7 0.205674 0.236937 0.416157 0.023 Uiso calc 1 C C8 0.1225(9) 0.3967(3) 0.3615(3) 0.0253(9) Uani d 1 H H8A -0.027009 0.370773 0.400017 0.030 Uiso calc 1 H H8B 0.032522 0.432600 0.306832 0.030 Uiso calc 1 C C9 0.3150(9) 0.4510(2) 0.4339(3) 0.0232(9) Uani d 1 C C10 0.3460(10) 0.4321(3) 0.5390(3) 0.0309(10) Uani d 1 H H10 0.243812 0.386743 0.565869 0.037 Uiso calc 1 C C11 0.4689(11) 0.5188(3) 0.3950(4) 0.0318(11) Uani d 1 H H11 0.448737 0.531828 0.324147 0.038 Uiso calc 1 N N1 0.2951(7) 0.3278(2) 0.3143(3) 0.0187(7) 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 Cd1 0.0260(2) 0.0143(2) 0.0139(2) -0.00244(17) 0.00538(14) -0.00044(16) O1 0.061(2) 0.0343(18) 0.040(2) -0.0056(17) 0.0298(18) -0.0052(16) O2 0.0381(18) 0.0259(16) 0.0267(17) -0.0084(14) 0.0081(14) 0.0072(13) O3 0.0388(18) 0.0242(15) 0.0210(15) 0.0104(13) 0.0008(13) 0.0024(12) O4 0.0409(19) 0.0271(16) 0.0370(19) -0.0012(14) 0.0160(16) 0.0101(14) C1 0.024(2) 0.027(2) 0.019(2) -0.0005(17) 0.0012(16) 0.0039(17) C2 0.027(2) 0.0178(19) 0.023(2) -0.0046(17) -0.0005(17) 0.0005(16) C3 0.021(2) 0.0205(19) 0.0154(19) -0.0024(16) 0.0004(15) 0.0013(15) C4 0.0218(19) 0.0189(19) 0.017(2) -0.0007(16) 0.0039(15) -0.0016(16) C5 0.023(2) 0.022(2) 0.015(2) -0.0045(16) 0.0019(16) 0.0012(16) C6 0.027(2) 0.0155(19) 0.017(2) -0.0019(16) 0.0015(16) 0.0012(16) C7 0.022(2) 0.021(2) 0.0148(19) -0.0018(16) 0.0019(15) 0.0006(16) C8 0.026(2) 0.026(2) 0.024(2) 0.0086(17) 0.0026(17) -0.0042(17) C9 0.026(2) 0.018(2) 0.025(2) 0.0075(17) -0.0009(17) -0.0010(17) C10 0.046(3) 0.026(2) 0.022(2) -0.005(2) 0.0065(19) 0.0013(18) C11 0.052(3) 0.024(2) 0.019(2) -0.0027(19) 0.001(2) 0.0023(16) N1 0.0194(17) 0.0183(16) 0.0186(17) 0.0010(13) 0.0027(13) -0.0015(13) 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' 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 O2 Cd1 O2 3_765 . 180.0 ? O2 Cd1 O4 3_765 4_665 92.62(11) y O2 Cd1 O4 . 4_665 87.38(11) y O2 Cd1 O4 3_765 2_655 87.38(11) y O2 Cd1 O4 . 2_655 92.62(11) y O4 Cd1 O4 4_665 2_655 180.0 ? O2 Cd1 O3 3_765 2_755 93.99(11) y O2 Cd1 O3 . 2_755 86.01(11) y O4 Cd1 O3 4_665 2_755 94.81(11) y O4 Cd1 O3 2_655 2_755 85.19(11) y O2 Cd1 O3 3_765 4_565 86.01(11) y O2 Cd1 O3 . 4_565 93.99(11) y O4 Cd1 O3 4_665 4_565 85.19(11) y O4 Cd1 O3 2_655 4_565 94.81(11) y O3 Cd1 O3 2_755 4_565 180.0 ? C1 O2 Cd1 . . 138.9(3) ? C2 O3 Cd1 . 2_745 114.8(3) ? C2 O4 Cd1 . 2_645 144.2(3) ? O1 C1 O2 . . 130.0(4) ? O1 C1 C5 . . 117.9(4) ? O2 C1 C5 . . 112.1(4) ? O4 C2 O3 . . 128.0(4) ? O4 C2 C3 . . 115.6(4) ? O3 C2 C3 . . 116.4(4) ? C4 C3 C7 . . 118.8(4) ? C4 C3 C2 . . 123.5(4) ? C7 C3 C2 . . 117.6(4) ? C5 C4 C3 . . 120.1(4) ? C5 C4 H4 . . 120.0 ? C3 C4 H4 . . 120.0 ? C6 C5 C4 . . 119.4(4) ? C6 C5 C1 . . 118.9(4) ? C4 C5 C1 . . 121.6(4) ? N1 C6 C5 . . 120.1(4) ? N1 C6 H6 . . 119.9 ? C5 C6 H6 . . 119.9 ? N1 C7 C3 . . 119.8(4) ? N1 C7 H7 . . 120.1 ? C3 C7 H7 . . 120.1 ? N1 C8 C9 . . 109.4(3) ? N1 C8 H8A . . 109.8 ? C9 C8 H8A . . 109.8 ? N1 C8 H8B . . 109.8 ? C9 C8 H8B . . 109.8 ? H8A C8 H8B . . 108.2 ? C10 C9 C11 . . 119.3(4) ? C10 C9 C8 . . 120.3(4) ? C11 C9 C8 . . 120.3(4) ? C9 C10 C11 . 3_666 120.0(4) ? C9 C10 H10 . . 120.0 ? C11 C10 H10 3_666 . 120.0 ? C9 C11 C10 . 3_666 120.7(4) ? C9 C11 H11 . . 119.6 ? C10 C11 H11 3_666 . 119.6 ? C7 N1 C6 . . 121.8(3) ? C7 N1 C8 . . 119.4(3) ? C6 N1 C8 . . 118.6(3) ? 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 O2 3_765 2.233(3) ? Cd1 O2 . 2.233(3) y Cd1 O4 4_665 2.279(3) y Cd1 O4 2_655 2.279(3) ? Cd1 O3 2_755 2.327(3) y Cd1 O3 4_565 2.327(3) ? O1 C1 . 1.221(5) ? O2 C1 . 1.263(5) ? O3 C2 . 1.251(5) ? O4 C2 . 1.247(5) ? C1 C5 . 1.531(6) ? C2 C3 . 1.513(5) ? C3 C4 . 1.387(5) ? C3 C7 . 1.389(6) ? C4 C5 . 1.385(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.371(6) ? C6 N1 . 1.353(5) ? C6 H6 . 0.9300 ? C7 N1 . 1.349(5) ? C7 H7 . 0.9300 ? C8 N1 . 1.491(5) ? C8 C9 . 1.508(6) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? C9 C10 . 1.378(6) ? C9 C11 . 1.387(6) ? C10 C11 3_666 1.397(6) ? C10 H10 . 0.9300 ? C11 H11 . 0.9300 ? 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_4 _geom_torsion Cd1 O2 C1 O1 . . 24.0(8) Cd1 O2 C1 C5 . . -156.6(3) Cd1 O4 C2 O3 2_645 . -57.4(7) Cd1 O4 C2 C3 2_645 . 125.2(4) Cd1 O3 C2 O4 2_745 . -47.0(5) Cd1 O3 C2 C3 2_745 . 130.5(3) O4 C2 C3 C4 . . -172.9(4) O3 C2 C3 C4 . . 9.3(6) O4 C2 C3 C7 . . 9.1(5) O3 C2 C3 C7 . . -168.7(4) C7 C3 C4 C5 . . 0.0(6) C2 C3 C4 C5 . . -178.0(4) C3 C4 C5 C6 . . 0.4(6) C3 C4 C5 C1 . . 175.9(4) O1 C1 C5 C6 . . -151.3(4) O2 C1 C5 C6 . . 29.1(5) O1 C1 C5 C4 . . 33.1(6) O2 C1 C5 C4 . . -146.4(4) C4 C5 C6 N1 . . -0.1(6) C1 C5 C6 N1 . . -175.8(3) C4 C3 C7 N1 . . -0.6(6) C2 C3 C7 N1 . . 177.5(3) N1 C8 C9 C10 . . -93.7(5) N1 C8 C9 C11 . . 84.4(5) C11 C9 C10 C11 . 3_666 0.0(8) C8 C9 C10 C11 . 3_666 178.2(4) C10 C9 C11 C10 . 3_666 0.0(8) C8 C9 C11 C10 . 3_666 -178.2(4) C3 C7 N1 C6 . . 0.8(6) C3 C7 N1 C8 . . -173.1(4) C5 C6 N1 C7 . . -0.5(6) C5 C6 N1 C8 . . 173.5(4) C9 C8 N1 C7 . . 93.4(4) C9 C8 N1 C6 . . -80.8(4) _cod_database_fobs_code 2021729