#------------------------------------------------------------------------------ #$Date: 2019-07-26 07:52:10 +0300 (Fri, 26 Jul 2019) $ #$Revision: 217273 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021728.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_2021728 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) (H2 O)4], 1.66H2 O' _chemical_formula_moiety 'C22 H22 Cd N2 O12, 1.66(H2 O)' _chemical_formula_sum 'C22 H25.32 Cd N2 O13.66' _chemical_formula_weight 648.73 _chemical_name_systematic 'catena-Poly[[[tetraaquacadmium(II)]-\m~2~-1,1'-[1,4-phenylenebis(methylene)]bis(3,5-dicarboxylatopyridinium)] 1.66-hydrate]' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 83.2410(10) _cell_angle_beta 70.2190(10) _cell_angle_gamma 79.2420(10) _cell_formula_units_Z 2 _cell_length_a 10.4471(4) _cell_length_b 10.9855(5) _cell_length_c 11.6347(5) _cell_measurement_reflns_used 9203 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.36 _cell_measurement_theta_min 2.58 _cell_volume 1232.25(9) _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 0.999 _diffrn_measured_fraction_theta_max 0.997 _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 0.0314 _diffrn_reflns_av_unetI/netI 0.0241 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 30622 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.561 _diffrn_reflns_theta_min 1.890 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.748 _exptl_crystal_description block _exptl_crystal_F_000 657 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.152 _refine_diff_density_min -0.645 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 353 _refine_ls_number_reflns 5697 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0278 _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^)+(0.0312P)^2^+1.0666P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.0679 _reflns_number_gt 5131 _reflns_number_total 5697 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3734sup1.cif _cod_data_source_block I _cod_database_code 2021728 _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 0.885 _shelx_estimated_absorpt_t_max 0.901 _shelx_hkl_file ; -1 0 0 1555.24 35.90 1 0 0 1540.65 35.80 1 0 0 1581.84 35.80 -2 0 0 483.45 12.40 -2 0 0 470.45 11.90 -2 0 0 507.35 12.40 -2 0 0 471.55 12.30 2 0 0 498.75 12.10 2 0 0 493.75 12.50 2 0 0 492.55 12.50 2 0 0 487.05 12.40 -3 0 0 2883.71 64.19 -3 0 0 2593.64 63.19 -3 0 0 2793.02 63.89 -3 0 0 2789.32 63.99 3 0 0 2838.02 64.09 3 0 0 2700.53 63.49 3 0 0 2760.02 64.09 3 0 0 2595.74 64.99 -4 0 0 277.17 8.80 -4 0 0 274.77 8.90 -4 0 0 277.37 8.00 -4 0 0 269.97 8.90 4 0 0 263.67 9.00 4 0 0 266.67 8.80 4 0 0 276.57 8.90 4 0 0 276.77 8.30 -5 0 0 52.99 3.00 -5 0 0 47.00 3.60 -5 0 0 51.19 4.50 -5 0 0 56.29 3.90 5 0 0 49.90 4.10 5 0 0 58.89 3.80 5 0 0 49.30 4.00 5 0 0 48.90 3.80 -6 0 0 25.50 3.50 -6 0 0 22.80 2.50 -6 0 0 32.80 4.00 -6 0 0 22.50 3.20 6 0 0 25.80 3.20 6 0 0 30.00 3.80 6 0 0 24.60 3.30 6 0 0 22.00 3.10 6 0 0 25.80 3.70 -7 0 0 479.95 15.50 -7 0 0 460.45 13.60 -7 0 0 451.95 15.60 7 0 0 482.65 15.80 7 0 0 448.06 15.30 7 0 0 459.15 15.80 7 0 0 466.35 14.90 -8 0 0 660.93 20.80 -8 0 0 656.13 20.30 -8 0 0 622.34 20.10 8 0 0 638.54 19.80 8 0 0 649.04 20.80 8 0 0 627.44 20.90 8 0 0 662.83 19.90 8 0 0 594.14 20.00 -9 0 0 369.96 15.60 -9 0 0 409.96 15.10 9 0 0 386.16 16.20 9 0 0 357.96 15.10 9 0 0 369.26 15.80 9 0 0 386.16 17.20 9 0 0 371.26 14.80 -10 0 0 204.98 11.90 10 0 0 174.98 11.00 10 0 0 164.08 11.90 10 0 0 177.68 13.50 10 0 0 157.38 11.90 -11 0 0 10.70 5.90 11 0 0 8.50 7.20 11 0 0 2.70 9.80 11 0 0 -6.00 7.70 11 0 0 2.80 5.60 -12 0 0 -5.30 6.30 12 0 0 11.30 9.20 12 0 0 7.50 7.30 12 -1 0 10.30 9.40 12 -1 0 22.00 7.80 -12 1 0 14.30 8.00 11 -1 0 76.49 10.70 11 -1 0 52.59 8.60 11 -1 0 48.20 11.10 11 -1 0 73.89 9.80 -11 1 0 57.89 8.40 10 -1 0 -2.20 6.70 10 -1 0 4.50 5.00 10 -1 0 -1.90 5.50 10 -1 0 -2.80 6.00 -10 1 0 -5.50 4.80 9 -1 0 6.50 5.50 9 -1 0 4.00 5.10 9 -1 0 1.90 4.20 9 -1 0 -0.70 3.70 9 -1 0 3.60 4.70 -9 1 0 5.30 5.40 -9 1 0 12.00 4.30 8 -1 0 5.50 3.80 8 -1 0 9.70 4.70 8 -1 0 2.40 3.00 8 -1 0 -0.10 3.50 8 -1 0 8.10 3.60 -8 1 0 5.50 4.30 -8 1 0 1.00 3.10 -8 1 0 4.60 3.70 7 -1 0 358.16 13.30 7 -1 0 367.96 13.60 7 -1 0 373.06 12.60 7 -1 0 361.46 12.70 7 -1 0 379.56 13.90 -7 1 0 350.46 13.10 -7 1 0 375.86 13.40 -7 1 0 374.06 13.00 -7 1 0 342.47 11.10 6 -1 0 1425.36 35.60 6 -1 0 1446.76 35.90 6 -1 0 1375.66 36.40 6 -1 0 1375.26 36.80 6 -1 0 1433.06 36.60 -6 1 0 1404.16 34.60 -6 1 0 1423.86 36.40 -6 1 0 1451.65 36.40 -6 1 0 1414.46 36.50 5 -1 0 1566.44 39.20 5 -1 0 1537.85 39.00 5 -1 0 1616.34 39.20 5 -1 0 1571.34 38.50 5 -1 0 1568.44 38.10 -5 1 0 1607.94 38.90 -5 1 0 1533.35 38.90 -5 1 0 1502.85 37.30 -5 1 0 1542.05 38.90 4 -1 0 4.80 1.60 4 -1 0 6.20 1.30 4 -1 0 4.30 1.40 4 -1 0 4.80 1.40 4 -1 0 6.90 1.70 -4 1 0 5.90 1.30 -4 1 0 7.10 1.90 -4 1 0 8.40 1.80 -4 1 0 6.00 1.70 3 -1 0 204.88 6.30 3 -1 0 205.58 6.60 3 -1 0 217.78 6.90 3 -1 0 219.68 6.90 3 -1 0 209.18 7.00 -3 1 0 215.68 6.90 -3 1 0 196.08 6.70 -3 1 0 203.78 6.00 -3 1 0 217.38 6.90 2 -1 0 148.49 4.90 2 -1 0 153.98 4.90 2 -1 0 157.18 5.00 2 -1 0 158.18 4.50 2 -1 0 153.18 5.10 -2 1 0 156.78 4.40 -2 1 0 159.88 5.10 -2 1 0 159.58 5.00 -2 1 0 156.18 5.00 -2 1 0 152.88 4.90 1 -1 0 501.95 12.50 1 -1 0 521.85 12.60 1 -1 0 492.95 12.00 1 -1 0 529.95 12.60 -1 1 0 495.55 12.00 -1 1 0 517.65 12.60 -1 1 0 524.35 12.50 0 -1 0 334.87 8.50 -2 -1 0 1556.04 36.70 -2 -1 0 1558.04 36.60 -2 -1 0 1502.15 36.10 -2 -1 0 1562.34 36.60 2 1 0 1530.85 36.60 2 1 0 1563.34 36.20 2 1 0 1595.54 36.70 2 1 0 1587.74 36.60 -3 -1 0 4582.44 101.09 -3 -1 0 4519.25 100.89 -3 -1 0 4441.46 100.79 3 1 0 4288.47 100.89 3 1 0 4314.37 100.29 3 1 0 4017.50 101.69 3 1 0 4500.85 100.89 -4 -1 0 1375.96 33.10 -4 -1 0 1310.77 33.20 -4 -1 0 1366.76 32.80 -4 -1 0 1275.47 31.90 4 1 0 1340.17 33.20 4 1 0 1369.26 32.50 4 1 0 1336.27 33.00 4 1 0 1293.07 33.00 -5 -1 0 67.99 4.50 -5 -1 0 69.49 3.60 -5 -1 0 65.89 4.30 -5 -1 0 67.09 4.60 5 1 0 70.99 4.10 5 1 0 71.49 4.50 5 1 0 65.79 4.50 5 1 0 72.99 4.70 -6 -1 0 53.79 4.70 -6 -1 0 55.49 4.40 -6 -1 0 53.29 5.10 -6 -1 0 51.49 3.40 6 1 0 51.99 4.30 6 1 0 56.49 4.90 6 1 0 56.29 4.50 -7 -1 0 238.88 10.00 -7 -1 0 232.08 9.80 -7 -1 0 231.58 10.30 7 1 0 226.38 9.90 7 1 0 236.28 10.20 7 1 0 238.68 9.70 7 1 0 240.78 10.20 -8 -1 0 99.69 8.30 -8 -1 0 88.99 7.00 -8 -1 0 101.99 8.00 8 1 0 104.19 8.50 8 1 0 104.09 8.10 8 1 0 99.49 7.40 8 1 0 96.49 7.20 -9 -1 0 150.68 10.70 -9 -1 0 147.59 8.80 9 1 0 150.38 9.80 9 1 0 139.09 10.60 9 1 0 152.08 9.50 9 1 0 149.39 10.20 9 1 0 151.88 10.90 -10 -1 0 271.57 13.10 10 1 0 295.67 15.20 10 1 0 288.77 14.60 10 1 0 244.08 14.30 10 1 0 274.07 13.90 -11 -1 0 310.97 15.00 11 1 0 279.67 17.20 11 1 0 322.77 16.20 11 1 0 287.07 18.80 11 1 0 321.37 17.30 -12 -1 0 17.50 8.30 12 1 0 6.60 7.00 12 1 0 10.40 8.90 12 -2 0 47.70 9.00 12 -2 0 64.29 10.90 -12 2 0 43.30 9.70 11 -2 0 172.38 15.20 11 -2 0 209.08 13.90 11 -2 0 192.28 18.10 11 -2 0 210.18 18.90 -11 2 0 189.48 13.20 10 -2 0 277.17 16.30 10 -2 0 301.27 15.20 10 -2 0 265.27 15.40 10 -2 0 256.67 15.40 -10 2 0 259.67 13.70 9 -2 0 42.20 8.40 9 -2 0 34.00 5.90 9 -2 0 42.90 6.50 9 -2 0 32.90 6.10 9 -2 0 35.90 5.80 -9 2 0 31.00 5.00 8 -2 0 123.69 8.90 8 -2 0 124.09 9.20 8 -2 0 114.19 9.20 8 -2 0 123.99 8.10 8 -2 0 144.29 8.20 -8 2 0 131.59 8.00 -8 2 0 127.59 9.70 -8 2 0 102.49 8.90 7 -2 0 252.77 9.90 7 -2 0 250.67 11.10 7 -2 0 264.47 11.20 7 -2 0 255.27 10.60 7 -2 0 240.28 10.50 -7 2 0 263.37 11.30 -7 2 0 247.58 10.40 -7 2 0 241.48 10.80 6 -2 0 582.64 17.80 6 -2 0 592.04 17.80 6 -2 0 573.94 17.90 6 -2 0 573.44 16.60 6 -2 0 559.44 18.70 -6 2 0 577.84 15.50 -6 2 0 591.24 17.70 -6 2 0 605.04 18.00 -6 2 0 554.14 17.30 5 -2 0 418.26 13.40 5 -2 0 411.16 13.60 5 -2 0 417.76 12.30 5 -2 0 428.56 13.10 5 -2 0 435.56 13.40 -5 2 0 415.36 11.40 -5 2 0 415.86 13.20 -5 2 0 419.26 13.30 -5 2 0 424.06 13.30 4 -2 0 437.36 13.00 4 -2 0 448.26 12.80 4 -2 0 422.56 13.00 4 -2 0 458.55 12.00 4 -2 0 430.96 12.80 -4 2 0 397.46 13.70 -4 2 0 432.96 12.60 -4 2 0 437.26 11.40 -4 2 0 425.66 12.90 3 -2 0 119.39 4.80 3 -2 0 122.69 4.20 3 -2 0 116.59 4.90 3 -2 0 120.99 5.00 3 -2 0 123.59 5.00 -3 2 0 126.19 5.00 -3 2 0 118.79 3.90 -3 2 0 121.49 5.00 -3 2 0 113.09 4.80 -3 2 0 120.29 5.00 2 -2 0 56.29 2.10 2 -2 0 51.79 2.70 2 -2 0 51.09 3.40 2 -2 0 55.69 3.00 2 -2 0 53.69 2.90 -2 2 0 50.49 2.70 -2 2 0 50.79 1.90 -2 2 0 53.99 2.80 -2 2 0 50.59 2.80 -2 2 0 55.49 2.80 1 -2 0 842.52 19.60 1 -2 0 837.42 20.70 1 -2 0 864.41 20.80 -1 2 0 841.82 20.70 -1 2 0 861.51 20.70 -1 2 0 864.91 21.00 -1 2 0 827.02 19.60 -1 2 0 882.11 20.90 0 -2 0 818.62 19.30 0 -2 0 782.52 19.20 0 -2 0 809.22 19.30 0 2 0 784.22 18.40 0 2 0 773.52 19.30 0 2 0 824.62 19.30 -1 -2 0 234.38 6.60 -1 -2 0 231.08 6.50 -1 -2 0 228.68 5.70 1 2 0 233.18 5.90 1 2 0 217.58 6.50 1 2 0 226.48 6.40 -2 -2 0 544.55 14.10 -2 -2 0 561.84 14.10 -2 -2 0 532.65 13.40 2 2 0 545.25 12.70 2 2 0 550.24 14.10 2 2 0 527.85 14.10 2 2 0 537.45 13.50 -3 -2 0 1194.48 32.60 -3 -2 0 1313.67 31.80 -3 -2 0 1269.47 30.80 -3 -2 0 1361.86 31.80 3 2 0 1304.07 31.70 3 2 0 1358.16 31.20 3 2 0 1286.97 31.80 -4 -2 0 1301.57 32.10 -4 -2 0 1295.27 31.90 -4 -2 0 1249.77 31.00 -4 -2 0 1267.17 32.10 4 2 0 1287.17 31.40 4 2 0 1347.47 32.20 4 2 0 1257.37 32.10 -5 -2 0 1552.24 37.30 -5 -2 0 1444.96 36.10 -5 -2 0 1490.25 37.40 -5 -2 0 1472.35 37.50 5 2 0 1498.85 36.80 5 2 0 1520.65 37.80 5 2 0 1516.75 37.50 5 2 0 1446.26 37.50 -6 -2 0 555.14 16.80 -6 -2 0 536.05 16.50 -6 -2 0 531.25 15.10 -6 -2 0 568.54 16.50 6 2 0 524.65 16.60 6 2 0 521.85 16.70 6 2 0 560.34 16.10 6 2 0 538.35 16.60 -7 -2 0 243.68 10.10 -7 -2 0 252.77 10.90 -7 -2 0 249.78 10.40 7 2 0 265.37 10.40 7 2 0 260.87 10.60 7 2 0 247.48 10.60 7 2 0 239.58 10.40 -8 -2 0 15.40 4.50 -8 -2 0 21.30 5.00 -8 -2 0 20.00 3.90 8 2 0 24.10 4.70 8 2 0 20.40 4.10 8 2 0 30.00 4.60 -9 -2 0 66.29 7.10 -9 -2 0 81.39 7.80 9 2 0 78.99 8.50 9 2 0 90.89 8.80 9 2 0 59.69 6.50 9 2 0 50.49 6.30 -10 -2 0 197.88 11.50 10 2 0 205.78 14.30 10 2 0 160.58 12.40 10 2 0 185.48 12.30 10 2 0 189.38 11.80 -11 -2 0 52.29 7.40 11 2 0 52.99 11.20 11 2 0 53.59 8.80 -12 -2 0 50.89 9.00 12 2 0 57.99 9.30 11 -3 0 94.89 11.20 11 -3 0 116.39 11.80 -11 3 0 95.99 10.10 10 -3 0 336.77 15.70 10 -3 0 319.07 15.90 10 -3 0 335.87 17.10 10 -3 0 341.97 18.50 -10 3 0 338.27 15.70 9 -3 0 84.39 8.60 9 -3 0 77.39 9.00 9 -3 0 57.79 7.10 9 -3 0 64.39 7.70 9 -3 0 57.89 6.60 -9 3 0 58.99 6.80 8 -3 0 109.69 8.80 8 -3 0 112.89 8.10 8 -3 0 125.09 9.40 8 -3 0 118.29 9.40 8 -3 0 111.19 8.20 -8 3 0 122.09 8.30 -8 3 0 117.29 10.80 -8 3 0 109.29 10.20 7 -3 0 47.80 5.70 7 -3 0 66.89 6.80 7 -3 0 64.79 6.90 7 -3 0 55.59 5.70 7 -3 0 63.59 6.70 -7 3 0 74.69 7.50 -7 3 0 57.79 5.90 -7 3 0 62.49 6.40 6 -3 0 61.29 5.80 6 -3 0 65.29 5.30 6 -3 0 56.99 5.70 6 -3 0 65.69 6.00 6 -3 0 70.29 4.90 -6 3 0 60.39 5.80 -6 3 0 65.99 6.20 -6 3 0 64.39 3.50 -6 3 0 63.79 5.20 5 -3 0 321.87 9.90 5 -3 0 327.77 11.20 5 -3 0 309.57 10.90 5 -3 0 313.57 11.30 5 -3 0 307.27 11.20 -5 3 0 317.57 10.80 -5 3 0 330.17 11.20 -5 3 0 314.97 11.20 -5 3 0 326.87 9.10 -5 3 0 322.77 11.40 4 -3 0 237.28 9.00 4 -3 0 250.27 9.00 4 -3 0 245.88 8.90 4 -3 0 254.67 8.90 4 -3 0 261.17 7.80 -4 3 0 242.78 8.80 -4 3 0 255.77 8.90 -4 3 0 241.78 10.10 -4 3 0 260.07 9.20 3 -3 0 623.44 17.30 3 -3 0 637.34 17.50 3 -3 0 626.04 17.50 3 -3 0 666.03 17.50 3 -3 0 657.73 16.00 -3 3 0 647.24 17.60 -3 3 0 638.44 17.40 -3 3 0 638.54 15.60 -3 3 0 628.94 17.50 -3 3 0 651.03 17.30 2 -3 0 2.90 0.70 2 -3 0 2.90 1.20 2 -3 0 4.60 1.30 2 -3 0 4.30 1.20 -2 3 0 1.70 1.10 -2 3 0 3.20 1.20 -2 3 0 3.70 0.60 -2 3 0 2.10 1.30 1 -3 0 740.93 18.30 1 -3 0 647.14 19.10 -1 3 0 729.03 18.20 -1 3 0 712.73 16.60 -1 3 0 738.83 18.40 -1 3 0 728.43 18.30 0 3 0 6283.37 143.29 -1 -3 0 681.93 17.10 -1 -3 0 653.63 17.00 1 3 0 669.13 17.10 1 3 0 665.63 17.00 1 3 0 668.33 15.90 -2 -3 0 21.60 1.20 -2 -3 0 22.50 2.00 -2 -3 0 19.10 2.50 2 3 0 22.80 1.60 2 3 0 16.70 1.90 2 3 0 22.50 2.30 -3 -3 0 897.51 22.50 -3 -3 0 854.41 22.30 3 3 0 837.82 20.10 3 3 0 869.51 22.50 3 3 0 881.01 21.60 3 3 0 875.81 22.30 -4 -3 0 1738.43 42.50 -4 -3 0 1707.33 42.50 -4 -3 0 1788.32 42.70 4 3 0 1741.33 42.50 4 3 0 1742.53 42.70 4 3 0 1697.73 41.80 -5 -3 0 33.30 3.70 -5 -3 0 37.60 4.10 -5 -3 0 37.60 3.80 5 3 0 34.20 4.20 5 3 0 28.80 3.30 5 3 0 42.30 3.60 -6 -3 0 218.68 9.20 -6 -3 0 219.38 9.00 -6 -3 0 230.68 9.50 6 3 0 217.58 9.10 6 3 0 229.18 9.00 6 3 0 229.08 9.50 -7 -3 0 428.96 14.80 -7 -3 0 413.76 15.20 -7 -3 0 425.26 14.60 7 3 0 432.16 15.10 7 3 0 444.26 14.50 7 3 0 423.36 14.90 -8 -3 0 356.26 13.90 -8 -3 0 372.16 14.90 -8 -3 0 374.66 14.40 8 3 0 344.87 14.60 8 3 0 365.66 13.90 8 3 0 374.46 14.30 -9 -3 0 33.40 5.80 -9 -3 0 40.20 5.90 9 3 0 29.10 5.00 9 3 0 40.20 6.10 -10 -3 0 2.10 4.60 -10 -3 0 0.40 6.70 10 3 0 7.50 7.80 10 3 0 10.20 5.20 -11 -3 0 45.70 7.90 11 3 0 17.90 6.80 -12 -3 0 85.79 11.10 12 3 0 119.49 13.30 11 -4 0 -3.10 7.80 11 -4 0 -5.30 7.40 -11 4 0 0.10 7.40 10 -4 0 51.39 8.30 10 -4 0 48.50 8.70 10 -4 0 45.00 10.30 10 -4 0 68.29 10.20 10 -4 0 47.00 7.80 -10 4 0 69.99 8.10 9 -4 0 130.29 12.70 9 -4 0 165.98 12.80 9 -4 0 141.89 11.10 9 -4 0 142.69 10.60 9 -4 0 155.68 12.10 -9 4 0 172.38 10.90 8 -4 0 186.38 11.50 8 -4 0 185.18 11.60 8 -4 0 181.08 10.20 8 -4 0 181.38 11.70 -8 4 0 198.18 10.40 7 -4 0 814.32 24.00 7 -4 0 812.22 24.00 7 -4 0 802.72 24.30 7 -4 0 805.42 22.20 7 -4 0 763.62 24.40 -7 4 0 773.62 24.00 -7 4 0 789.62 23.50 -7 4 0 756.42 24.10 6 -4 0 987.70 27.10 6 -4 0 1013.60 27.20 6 -4 0 936.91 27.10 6 -4 0 941.01 27.50 6 -4 0 919.61 26.70 -6 4 0 956.20 27.00 -6 4 0 951.80 26.60 -6 4 0 982.50 27.50 -6 4 0 961.40 26.90 5 -4 0 94.49 5.60 5 -4 0 99.69 5.00 5 -4 0 109.69 6.50 5 -4 0 97.89 6.10 5 -4 0 92.99 6.50 -5 4 0 90.89 3.80 -5 4 0 96.19 5.90 -5 4 0 102.19 6.10 -5 4 0 87.89 6.20 4 -4 0 75.69 5.00 4 -4 0 78.29 5.30 4 -4 0 86.89 5.20 4 -4 0 83.89 3.90 -4 4 0 87.29 5.40 -4 4 0 88.39 5.30 -4 4 0 91.49 5.80 -4 4 0 85.59 3.20 -4 4 0 89.49 5.30 3 -4 0 409.56 12.10 3 -4 0 389.76 12.10 3 -4 0 390.16 10.20 3 -4 0 384.86 12.20 -3 4 0 375.86 12.10 -3 4 0 378.76 12.20 -3 4 0 399.26 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116.09 6.00 -12 -5 0 94.99 11.50 12 5 0 101.49 11.40 10 -6 0 63.09 10.40 10 -6 0 40.70 8.40 -10 6 0 54.39 8.30 -10 6 0 74.39 9.60 9 -6 0 22.20 8.00 9 -6 0 20.00 6.80 9 -6 0 18.60 6.10 9 -6 0 25.70 9.10 -9 6 0 12.70 6.60 -9 6 0 9.20 5.30 8 -6 0 -14.30 6.40 8 -6 0 15.00 7.70 8 -6 0 -3.10 4.70 8 -6 0 -0.40 4.10 -8 6 0 1.60 4.60 7 -6 0 37.30 5.20 7 -6 0 31.60 6.50 7 -6 0 22.90 5.30 -7 6 0 31.10 5.20 -7 6 0 25.30 5.10 6 -6 0 42.70 5.70 6 -6 0 33.20 5.50 6 -6 0 40.50 5.00 6 -6 0 38.70 4.40 -6 6 0 36.60 5.40 -6 6 0 43.30 5.60 -6 6 0 35.90 6.30 -6 6 0 27.40 5.60 5 -6 0 200.18 9.90 5 -6 0 199.48 6.70 5 -6 0 186.88 11.30 5 -6 0 195.28 9.30 -5 6 0 193.28 10.50 -5 6 0 182.28 9.10 -5 6 0 193.78 9.70 -5 6 0 194.68 10.10 4 -6 0 884.81 24.50 4 -6 0 846.12 24.00 4 -6 0 863.51 24.60 4 -6 0 819.62 20.30 -4 6 0 854.01 22.70 -4 6 0 829.62 24.00 -4 6 0 848.62 24.90 -4 6 0 850.01 24.00 -4 6 0 802.32 24.40 3 -6 0 1468.15 37.10 3 -6 0 1434.66 36.90 3 -6 0 1444.46 37.40 -3 6 0 1406.16 35.20 -3 6 0 1378.16 38.20 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503.45 20.10 -7 8 0 527.65 18.50 6 -8 0 -11.10 6.10 6 -8 0 5.60 4.80 6 -8 0 -2.50 4.40 -6 8 0 11.40 3.50 -6 8 0 -1.50 4.60 -6 8 0 -2.10 4.60 5 -8 0 2.70 4.20 5 -8 0 -1.60 3.40 5 -8 0 -4.60 5.10 -5 8 0 5.60 2.90 -5 8 0 1.40 3.90 -5 8 0 5.50 4.60 4 -8 0 2.60 3.30 4 -8 0 0.70 4.40 4 -8 0 4.90 3.40 -4 8 0 -1.50 2.30 -4 8 0 -2.60 3.30 -4 8 0 0.00 4.00 -4 8 0 10.00 4.70 3 -8 0 21.90 4.60 3 -8 0 23.90 4.50 3 -8 0 25.10 4.30 -3 8 0 25.00 4.70 -3 8 0 26.40 3.50 -3 8 0 22.60 4.10 -3 8 0 27.60 5.30 2 -8 0 29.50 4.20 2 -8 0 26.90 5.00 2 -8 0 31.90 4.30 -2 8 0 33.60 3.50 -2 8 0 27.50 4.50 -2 8 0 26.50 4.00 -2 8 0 24.90 4.30 1 -8 0 121.79 7.70 1 -8 0 119.99 7.20 1 -8 0 127.99 7.60 -1 8 0 115.29 7.20 -1 8 0 121.59 7.30 -1 8 0 125.89 5.30 0 -8 0 634.34 19.40 0 -8 0 624.94 19.20 0 -8 0 603.44 19.10 0 8 0 611.34 19.30 0 8 0 618.74 15.30 0 8 0 639.74 19.20 -1 -8 0 938.81 23.90 -1 -8 0 917.41 25.80 -1 -8 0 890.41 25.60 -1 -8 0 900.11 25.50 1 8 0 903.91 22.30 1 8 0 888.41 25.40 1 8 0 885.11 25.80 -2 -8 0 206.68 9.50 -2 -8 0 192.18 9.40 -2 -8 0 216.88 8.00 2 8 0 209.68 7.30 2 8 0 212.78 9.70 2 8 0 215.48 9.80 -3 -8 0 114.39 8.00 -3 -8 0 108.49 6.90 -3 -8 0 111.39 5.30 3 8 0 120.19 5.80 3 8 0 102.39 7.00 3 8 0 97.89 7.00 -4 -8 0 22.90 4.20 -4 -8 0 22.00 1.80 -4 -8 0 17.70 4.30 -4 -8 0 20.60 2.50 4 8 0 20.50 3.90 4 8 0 20.70 3.30 4 8 0 19.60 4.30 -5 -8 0 89.39 8.50 -5 -8 0 75.39 7.10 5 8 0 86.49 7.80 5 8 0 89.29 8.20 5 8 0 79.99 6.90 -6 -8 0 121.09 8.20 -6 -8 0 123.79 10.10 6 8 0 116.69 9.20 6 8 0 135.59 8.70 6 8 0 120.49 8.40 -7 -8 0 203.18 13.90 -7 -8 0 201.68 14.70 -7 -8 0 185.68 11.30 7 8 0 189.98 11.20 7 8 0 211.58 11.20 -8 -8 0 287.37 16.60 -8 -8 0 308.97 14.80 8 8 0 300.67 14.90 -9 -8 0 159.58 12.80 -10 -8 0 55.89 10.00 10 8 0 53.59 10.20 -11 -8 0 13.10 9.20 11 8 0 20.60 10.30 8 -9 0 33.20 8.40 8 -9 0 31.60 9.20 -8 9 0 40.70 8.00 -8 9 0 44.80 9.60 -8 9 0 50.99 9.10 7 -9 0 2.40 6.20 7 -9 0 -6.40 5.50 -7 9 0 -11.50 6.50 -7 9 0 12.30 7.10 -7 9 0 4.00 5.30 6 -9 0 314.17 20.00 6 -9 0 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126.59 14.20 10 -7 4 113.39 11.30 10 6 -4 95.59 9.00 10 6 -4 96.89 13.00 -10 -6 4 96.29 12.80 9 6 -4 20.80 4.70 9 6 -4 35.50 8.90 -9 -6 4 16.70 8.00 -9 -6 4 22.10 5.40 8 6 -4 19.80 4.10 8 6 -4 27.50 7.50 -8 -6 4 20.10 4.40 -8 -6 4 25.60 6.50 7 6 -4 9.50 3.30 7 6 -4 15.10 5.60 -7 -6 4 12.40 3.70 -7 -6 4 15.70 5.50 6 6 -4 -0.20 2.70 6 6 -4 -1.00 4.30 -6 -6 4 3.00 3.70 -6 -6 4 -8.20 5.50 -6 -6 4 2.40 2.80 5 6 -4 459.55 14.20 5 6 -4 470.55 17.50 5 6 -4 446.96 16.60 -5 -6 4 442.66 16.30 -5 -6 4 457.35 17.10 -5 -6 4 474.15 14.90 -5 -6 4 451.95 19.20 4 6 -4 32.30 5.50 4 6 -4 34.50 3.50 4 6 -4 33.20 5.30 4 6 -4 30.80 4.40 -4 -6 4 26.90 4.40 -4 -6 4 31.60 3.60 -4 -6 4 35.80 4.90 3 6 -4 356.56 13.10 3 6 -4 345.77 11.50 3 6 -4 392.56 13.90 -3 -6 4 352.36 13.20 -3 -6 4 351.96 11.50 -3 -6 4 356.86 12.70 2 6 -4 173.48 8.20 2 6 -4 173.98 7.90 2 6 -4 183.58 8.40 2 6 -4 183.08 7.50 -2 -6 4 177.38 8.00 -2 -6 4 177.18 8.40 -2 -6 4 186.18 7.00 1 6 -4 173.68 8.10 1 6 -4 184.78 7.40 -1 -6 4 196.28 8.60 -1 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95.39 10.40 8 7 13 57.59 11.30 -3 -8 -13 0.30 8.20 3 8 13 11.40 8.20 3 8 13 5.00 10.00 -4 -8 -13 6.50 8.70 -4 -8 -13 -6.30 8.30 4 8 13 14.80 10.10 4 8 13 13.90 8.40 -5 -8 -13 19.30 8.10 -5 -8 -13 11.90 8.60 5 8 13 35.60 10.90 5 8 13 18.70 8.30 -6 -8 -13 58.89 10.50 -6 -8 -13 38.80 9.60 6 8 13 38.90 9.30 6 8 13 58.49 11.20 -7 -8 -13 59.49 9.80 7 8 13 41.90 9.10 7 8 13 40.50 10.70 -2 3 -14 11.40 8.90 2 -3 14 10.30 8.40 -3 3 -14 30.50 8.60 3 -3 14 19.70 8.10 3 -3 14 22.90 4.00 -4 3 -14 55.89 10.30 4 -3 14 76.59 11.40 -5 3 -14 57.29 9.20 5 -3 14 43.30 9.40 -6 3 -14 44.10 8.90 6 -3 14 39.00 9.30 6 -3 14 33.00 7.00 -1 2 -14 101.19 11.20 1 -2 14 96.99 12.30 1 -2 14 100.39 10.20 -2 2 -14 52.09 10.30 2 -2 14 40.60 9.30 2 -2 14 38.70 6.20 -3 2 -14 16.50 8.30 3 -2 14 8.70 4.00 3 -2 14 6.00 7.40 -4 2 -14 9.60 7.90 4 -2 14 -9.70 7.70 4 -2 14 1.70 2.70 -5 2 -14 60.89 9.60 5 -2 14 44.80 9.50 -6 2 -14 17.40 7.80 6 -2 14 22.60 9.20 6 -2 14 24.30 5.80 -7 2 -14 91.59 11.10 7 -2 14 60.39 10.80 7 -2 14 89.39 7.90 0 1 -14 66.59 11.00 0 -1 14 78.29 8.90 0 -1 14 91.79 11.30 -1 1 -14 78.89 11.50 1 -1 14 89.59 9.00 1 -1 14 86.39 11.50 -2 1 -14 107.59 12.80 2 -1 14 126.69 14.40 2 -1 14 96.79 10.00 -3 1 -14 123.09 14.20 3 -1 14 135.79 13.80 3 -1 14 123.59 8.80 -4 1 -14 -1.70 7.70 4 -1 14 -4.20 7.70 -5 1 -14 88.49 10.80 5 -1 14 104.19 11.90 -6 1 -14 5.90 7.90 6 -1 14 14.80 5.10 6 -1 14 0.20 7.80 -7 1 -14 -4.60 8.00 7 -1 14 -2.40 9.00 7 -1 14 11.50 4.70 -8 1 -14 92.59 11.10 8 -1 14 78.89 11.70 0 0 -14 3.40 8.00 0 0 14 8.60 6.40 0 0 14 0.30 7.90 -1 0 -14 24.00 8.60 1 0 14 27.60 6.60 1 0 14 26.00 8.50 -2 0 -14 67.89 11.00 2 0 14 61.29 10.30 2 0 14 55.89 7.20 -3 0 -14 98.39 12.50 3 0 14 88.99 8.80 3 0 14 83.99 10.60 -4 0 -14 204.08 16.00 4 0 14 213.18 9.90 4 0 14 243.98 16.50 -5 0 -14 28.90 8.30 5 0 14 29.90 3.80 5 0 14 34.80 8.90 -6 0 -14 52.79 9.60 6 0 14 66.59 6.20 6 0 14 64.19 10.00 -7 0 -14 4.70 8.10 7 0 14 22.00 4.70 7 0 14 42.30 9.10 -8 0 -14 -1.10 7.60 8 0 14 10.20 8.30 0 -1 -14 26.00 9.20 0 1 14 25.70 8.50 0 1 14 29.10 7.90 -1 -1 -14 18.90 9.40 1 1 14 18.70 8.10 1 1 14 26.10 6.70 -2 -1 -14 9.50 8.90 2 1 14 1.80 5.70 2 1 14 6.30 7.80 -3 -1 -14 57.89 10.10 3 1 14 49.80 9.80 3 1 14 37.30 6.60 -4 -1 -14 169.78 15.70 4 1 14 175.78 15.40 4 1 14 166.58 10.10 -5 -1 -14 107.09 12.50 5 1 14 101.49 12.30 5 1 14 90.49 7.50 -6 -1 -14 91.19 10.90 6 1 14 76.09 6.30 6 1 14 79.89 11.20 6 1 14 65.09 6.90 -7 -1 -14 44.00 9.30 7 1 14 44.00 4.40 7 1 14 52.59 5.40 7 1 14 53.09 9.70 -8 -1 -14 10.70 8.20 8 1 14 23.00 9.50 0 -2 -14 74.59 12.90 0 -2 -14 124.39 14.00 0 2 14 107.09 12.50 0 2 14 68.69 11.20 -1 -2 -14 132.69 14.10 -1 -2 -14 142.89 13.40 1 2 14 105.39 12.40 1 2 14 113.59 11.80 -2 -2 -14 29.70 7.50 -2 -2 -14 45.00 10.20 2 2 14 49.40 8.80 2 2 14 25.90 6.80 -3 -2 -14 10.00 9.70 -3 -2 -14 7.70 8.10 3 2 14 23.70 6.00 3 2 14 22.80 8.50 -4 -2 -14 42.60 9.80 4 2 14 32.10 7.30 4 2 14 22.50 8.50 -5 -2 -14 17.90 8.10 5 2 14 2.60 7.20 5 2 14 -2.50 4.80 -6 -2 -14 100.39 11.80 6 2 14 96.79 8.10 6 2 14 115.29 12.00 6 2 14 101.79 6.90 -7 -2 -14 61.99 10.80 7 2 14 67.89 11.50 7 2 14 70.99 6.80 -8 -2 -14 156.78 15.30 8 2 14 169.78 17.40 8 2 14 145.19 7.40 -9 -2 -14 26.90 8.50 9 2 14 14.70 10.10 0 -3 -14 54.49 11.80 0 -3 -14 42.30 10.20 0 3 14 34.50 9.60 0 3 14 45.50 8.60 -1 -3 -14 50.59 11.10 -1 -3 -14 23.00 8.00 1 3 14 36.10 10.50 1 3 14 24.40 8.10 -2 -3 -14 183.28 17.10 -2 -3 -14 185.28 14.60 2 3 14 174.48 16.70 2 3 14 184.98 13.20 -3 -3 -14 110.79 11.40 -3 -3 -14 109.49 12.50 3 3 14 97.09 10.80 3 3 14 88.29 11.20 -4 -3 -14 123.49 13.30 4 3 14 130.29 11.10 4 3 14 149.79 15.50 -5 -3 -14 2.80 8.20 5 3 14 -0.20 7.80 5 3 14 -3.60 5.50 -6 -3 -14 -3.40 7.60 6 3 14 15.30 8.90 -7 -3 -14 36.10 9.10 7 3 14 31.50 5.90 7 3 14 38.40 9.20 -8 -3 -14 45.00 9.40 8 3 14 54.79 6.10 8 3 14 46.20 10.60 -9 -3 -14 32.50 9.00 9 3 14 35.30 5.40 9 3 14 29.20 9.70 -1 -4 -14 60.19 11.40 -1 -4 -14 60.39 10.60 1 4 14 48.80 10.30 1 4 14 53.69 9.80 -2 -4 -14 1.80 7.20 -2 -4 -14 0.80 9.20 2 4 14 -9.40 6.20 2 4 14 -2.00 8.60 -3 -4 -14 92.79 12.00 -3 -4 -14 114.49 11.00 3 4 14 113.49 11.90 3 4 14 96.69 11.70 -4 -4 -14 145.49 12.30 -4 -4 -14 170.28 16.40 4 4 14 139.49 15.00 4 4 14 118.09 11.70 -5 -4 -14 161.88 15.50 5 4 14 146.09 11.60 5 4 14 125.49 13.20 -6 -4 -14 169.58 16.00 6 4 14 160.48 12.10 6 4 14 152.88 16.00 -7 -4 -14 0.80 7.90 7 4 14 -10.10 8.30 7 4 14 5.70 5.70 -8 -4 -14 14.10 8.00 8 4 14 -4.00 5.70 8 4 14 12.70 9.40 -2 -5 -14 5.00 10.30 -2 -5 -14 -2.20 8.70 2 5 14 7.00 7.90 2 5 14 -3.70 8.20 -3 -5 -14 51.19 11.10 -3 -5 -14 34.70 8.40 3 5 14 49.50 11.20 3 5 14 47.70 8.50 -4 -5 -14 67.59 11.40 -4 -5 -14 80.29 9.40 4 5 14 55.99 10.60 4 5 14 62.99 8.70 -5 -5 -14 43.60 10.00 5 5 14 60.79 10.40 5 5 14 55.09 8.60 -6 -5 -14 59.69 10.40 6 5 14 60.49 11.00 6 5 14 49.90 7.90 -7 -5 -14 210.68 16.50 7 5 14 206.98 13.80 7 5 14 195.88 18.30 -8 -5 -14 39.80 8.90 8 5 14 38.90 7.40 8 5 14 30.30 9.90 -3 -6 -14 29.00 9.00 -3 -6 -14 23.10 10.10 3 6 14 24.90 8.60 3 6 14 49.60 10.90 -4 -6 -14 5.90 10.30 -4 -6 -14 32.50 8.90 4 6 14 29.70 9.70 4 6 14 24.30 8.30 -5 -6 -14 12.60 9.40 -5 -6 -14 14.10 9.80 5 6 14 8.10 7.30 5 6 14 25.90 8.80 -6 -6 -14 76.99 11.50 6 6 14 107.19 12.10 6 6 14 106.49 12.70 -7 -6 -14 97.39 12.10 7 6 14 65.19 12.00 7 6 14 81.89 9.50 -4 0 -15 -4.00 8.60 4 0 15 -1.60 5.40 4 0 15 -5.10 9.20 -5 0 -15 20.70 9.70 5 0 15 14.20 9.10 -3 -1 -15 113.89 13.80 3 1 15 98.49 11.30 3 1 15 122.99 12.90 -4 -1 -15 63.29 11.90 4 1 15 69.19 10.70 4 1 15 65.29 7.10 -5 -1 -15 10.30 9.20 5 1 15 8.00 9.70 -6 -1 -15 10.70 8.80 6 1 15 -19.40 8.50 -3 -2 -15 88.39 13.40 3 2 15 51.39 10.40 -4 -2 -15 106.19 12.60 4 2 15 93.59 12.30 4 2 15 81.19 8.50 -5 -2 -15 118.79 13.00 5 2 15 118.69 10.10 5 2 15 106.99 12.60 -6 -2 -15 -1.20 10.10 6 2 15 20.10 8.80 -4 -3 -15 49.00 11.10 4 3 15 25.10 7.40 4 3 15 49.80 10.30 -5 -3 -15 72.19 12.50 5 3 15 66.99 11.00 5 3 15 64.09 8.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 34299 _shelx_res_file ; TITL mo_180410k_0m_a.res in P-1 a.res created by SHELXL-2018/3 at 15:13:50 on 06-Jul-2019 CELL 0.71073 10.4471 10.9855 11.6347 83.241 70.219 79.242 ZERR 2 0.0004 0.0005 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H Cd N O UNIT 44 50.65 2 4 27.32 EQIV $1 1-X,1-Y,2-Z EQIV $2 1-X,-Y,2-Z EQIV $3 +X,-1+Y,+Z EQIV $4 -1+X,+Y,+Z EQIV $5 1-X,1-Y,1-Z EQIV $8 -x+2, -y, -z+1 L.S. 10 PLAN 20 SIZE 0.12 0.13 0.11 TEMP 20 HTAB O5 O12_$1 HTAB O5 O10_$2 HTAB O6 O11_$3 HTAB O6 O1_$8 HTAB O7 O12_$3 HTAB O7 O13_$4 HTAB O8 O2_$4 HTAB O8 O3 HTAB O13 O2 HTAB O13 O12_$1 HTAB O14 O3 HTAB O14 O9_$5 BOND $H LIST 4 HTAB CONF fmap 2 acta OMIT 1 -1 1 OMIT 2 1 1 WGHT 0.031200 1.066600 FVAR 0.51653 0.66011 CD1 3 0.436152 0.128468 0.767376 11.00000 0.02405 0.02430 = 0.02279 -0.00233 -0.00710 -0.00375 O1 5 1.270900 0.189294 0.380931 11.00000 0.02438 0.05276 = 0.03642 0.00751 -0.00977 -0.00519 O2 5 1.137236 0.127366 0.563951 11.00000 0.04156 0.08107 = 0.03118 0.01726 -0.01933 -0.01973 O3 5 0.556642 0.274241 0.469431 11.00000 0.02569 0.09592 = 0.04323 0.02041 -0.00837 -0.01106 O4 5 0.627520 0.200641 0.628252 11.00000 0.02919 0.08060 = 0.02108 0.00006 -0.00069 -0.01854 O5 5 0.594425 0.028857 0.854603 11.00000 0.07388 0.03249 = 0.07485 0.00718 -0.05226 -0.00311 AFIX 3 H5A 2 0.628445 0.082247 0.877753 11.00000 -1.50000 H5B 2 0.616685 -0.043183 0.884453 11.00000 -1.50000 AFIX 0 O6 5 0.472138 -0.052950 0.676490 11.00000 0.04942 0.04364 = 0.09011 -0.03021 -0.02744 0.00647 AFIX 3 H6A 2 0.420268 -0.102370 0.722889 11.00000 -1.50000 H6B 2 0.555358 -0.087320 0.663150 11.00000 -1.50000 AFIX 0 O7 5 0.230041 0.065586 0.888841 11.00000 0.03561 0.03400 = 0.03822 0.00678 -0.01180 -0.01137 AFIX 3 H7A 2 0.245951 -0.006754 0.921091 11.00000 -1.50000 H7B 2 0.183391 0.057106 0.843761 11.00000 -1.50000 AFIX 0 O8 5 0.318136 0.226631 0.640122 11.00000 0.02912 0.04800 = 0.03076 0.00500 -0.01250 -0.00643 AFIX 3 H8A 2 0.276316 0.175651 0.622822 11.00000 -1.50000 H8B 2 0.375056 0.246921 0.571842 11.00000 -1.50000 AFIX 0 O9 5 0.408195 0.301466 0.866891 11.00000 0.04109 0.03471 = 0.02480 -0.01022 -0.00244 -0.01039 O10 5 0.335982 0.199586 1.049556 11.00000 0.05302 0.02400 = 0.03668 -0.00250 -0.00869 -0.00682 O11 5 0.355916 0.762803 0.863377 11.00000 0.07089 0.04012 = 0.03704 0.01189 -0.02204 -0.01889 O12 5 0.260572 0.852383 1.041813 11.00000 0.05009 0.02654 = 0.05523 -0.00271 -0.01958 -0.00182 O13 5 1.016639 0.054742 0.803224 11.00000 0.04753 0.10156 = 0.04503 0.01622 -0.01303 -0.01746 AFIX 3 H13A 2 1.054049 0.077932 0.728864 11.00000 -1.50000 H13B 2 0.931169 0.050342 0.833564 11.00000 -1.50000 AFIX 0 O14 5 0.626378 0.496073 0.335306 21.00000 0.07698 0.05491 = 0.11962 0.02446 -0.00638 -0.00772 AFIX 3 H14A 2 0.577858 0.443713 0.380646 21.00000 -1.50000 H14B 2 0.595648 0.542953 0.283856 21.00000 -1.50000 AFIX 0 N1 4 0.957127 0.228842 0.237194 11.00000 0.02564 0.02992 = 0.01736 0.00057 -0.00517 -0.00673 N2 4 0.313813 0.508689 1.224159 11.00000 0.02176 0.02732 = 0.01952 -0.00393 -0.00391 -0.00525 C1 1 1.159752 0.164981 0.454877 11.00000 0.02734 0.03515 = 0.02890 0.00219 -0.01084 -0.00471 C2 1 1.038236 0.186860 0.406909 11.00000 0.02528 0.02576 = 0.02321 0.00124 -0.00775 -0.00437 C3 1 0.902924 0.190562 0.483722 11.00000 0.02971 0.03113 = 0.01851 0.00194 -0.00615 -0.00746 AFIX 43 H3 2 0.884507 0.174048 0.567519 11.00000 -1.20000 AFIX 0 C4 1 0.795308 0.218751 0.436014 11.00000 0.02363 0.02951 = 0.02172 -0.00084 -0.00273 -0.00846 C5 1 0.645892 0.230958 0.517595 11.00000 0.02573 0.03796 = 0.02498 -0.00233 -0.00261 -0.01197 C6 1 0.825279 0.237133 0.311104 11.00000 0.02285 0.03076 = 0.02311 0.00025 -0.00526 -0.00640 AFIX 43 H6 2 0.754193 0.255345 0.277649 11.00000 -1.20000 AFIX 0 C7 1 1.062615 0.205918 0.282661 11.00000 0.02082 0.03026 = 0.02323 0.00048 -0.00425 -0.00461 AFIX 43 H7 2 1.152560 0.202946 0.229730 11.00000 -1.20000 AFIX 0 C8 1 0.988008 0.245106 0.102272 11.00000 0.02938 0.03697 = 0.01653 -0.00134 -0.00498 -0.00838 AFIX 23 H8C 2 0.917679 0.215216 0.081023 11.00000 -1.20000 H8D 2 1.075589 0.194593 0.063026 11.00000 -1.20000 AFIX 0 C9 1 0.994387 0.378398 0.052800 11.00000 0.01935 0.03685 = 0.01765 0.00076 -0.00555 -0.00445 C10 1 1.060724 0.400028 -0.071734 11.00000 0.03112 0.03822 = 0.01757 -0.00312 -0.00277 -0.00311 AFIX 43 H10 2 1.101841 0.333192 -0.120839 11.00000 -1.20000 AFIX 0 C11 1 1.066207 0.519855 -0.123342 11.00000 0.03119 0.04026 = 0.01462 -0.00001 -0.00180 -0.00530 AFIX 43 H11 2 1.111271 0.532361 -0.206702 11.00000 -1.20000 AFIX 0 C12 1 0.363863 0.293017 0.982196 11.00000 0.02047 0.02694 = 0.02774 -0.00796 -0.00626 -0.00180 C13 1 0.312343 0.761136 0.976308 11.00000 0.03008 0.02673 = 0.04390 0.00196 -0.01934 -0.00829 C14 1 0.342747 0.412318 1.043957 11.00000 0.01774 0.02581 = 0.02227 -0.00451 -0.00366 -0.00466 C15 1 0.338079 0.527881 0.981971 11.00000 0.02013 0.02889 = 0.02171 -0.00138 -0.00589 -0.00561 AFIX 43 H15 2 0.347982 0.534291 0.899083 11.00000 -1.20000 AFIX 0 C16 1 0.318599 0.634210 1.043665 11.00000 0.01886 0.02611 = 0.02793 0.00003 -0.00734 -0.00505 C17 1 0.308005 0.622044 1.165791 11.00000 0.02243 0.02356 = 0.03024 -0.00575 -0.00631 -0.00513 AFIX 43 H17 2 0.296833 0.692221 1.207926 11.00000 -1.20000 AFIX 0 C18 1 0.329760 0.405039 1.166745 11.00000 0.02171 0.02450 = 0.02302 -0.00115 -0.00478 -0.00460 AFIX 43 H18 2 0.332073 0.328151 1.209692 11.00000 -1.20000 AFIX 0 C19 1 0.290012 0.497658 1.358080 11.00000 0.02949 0.04087 = 0.01978 -0.00483 -0.00885 -0.00530 AFIX 23 H19A 2 0.321907 0.565901 1.380657 11.00000 -1.20000 H19B 2 0.342434 0.420779 1.378906 11.00000 -1.20000 AFIX 0 C20 1 0.138337 0.499449 1.429177 11.00000 0.02886 0.02715 = 0.01965 -0.00626 -0.00703 -0.00058 C21 1 0.102709 0.455797 1.550725 11.00000 0.02883 0.04565 = 0.02407 -0.00061 -0.01184 0.00232 AFIX 43 H21 2 0.171260 0.425690 1.585693 11.00000 -1.20000 AFIX 0 C22 1 -0.033850 0.456682 1.620298 11.00000 0.03427 0.04915 = 0.01932 0.00381 -0.00962 -0.00309 AFIX 43 H22 2 -0.056095 0.427303 1.701838 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_180410k_0m_a.res in P-1 REM wR2 = 0.0679, GooF = S = 1.051, Restrained GooF = 1.051 for all data REM R1 = 0.0278 for 5131 Fo > 4sig(Fo) and 0.0338 for all 5697 data REM 353 parameters refined using 0 restraints END WGHT 0.0312 1.0605 REM Instructions for potential hydrogen bonds HTAB O5 O12_$1 HTAB O5 O10_$2 HTAB O6 O11_$3 HTAB O6 O1_$8 HTAB O7 O11_$3 HTAB O7 O12_$3 HTAB O7 O13_$4 HTAB O8 O2_$4 HTAB O8 O3 HTAB O13 O2 HTAB O13 O12_$1 HTAB O14 O3 HTAB O14 O9_$5 HTAB C6 O11_$5 EQIV $9 x+1, y, z-1 HTAB C7 O10_$9 HTAB C8 O7_$9 EQIV $10 x-1, y, z+1 HTAB C18 O1_$10 REM Highest difference peak 1.152, deepest hole -0.645, 1-sigma level 0.075 Q1 1 0.5216 -0.0102 0.6043 11.00000 0.05 1.15 Q2 1 1.0127 0.1397 0.8022 11.00000 0.05 0.74 Q3 1 0.5773 0.1906 0.4655 11.00000 0.05 0.55 Q4 1 0.2239 0.8464 1.1216 11.00000 0.05 0.50 Q5 1 0.2819 0.7904 0.9210 11.00000 0.05 0.31 Q6 1 0.2730 0.0160 0.8311 11.00000 0.05 0.30 Q7 1 0.7307 0.2354 0.4667 11.00000 0.05 0.30 Q8 1 0.2951 0.6242 1.1048 11.00000 0.05 0.29 Q9 1 0.2072 0.5072 1.3982 11.00000 0.05 0.28 Q10 1 0.3299 0.3583 1.0150 11.00000 0.05 0.28 Q11 1 0.6008 0.4944 0.4167 11.00000 0.05 0.27 Q12 1 0.9962 0.3180 0.0793 11.00000 0.05 0.27 Q13 1 0.6288 0.1397 0.6102 11.00000 0.05 0.27 Q14 1 0.3215 0.4695 1.0173 11.00000 0.05 0.27 Q15 1 0.4039 0.2018 1.0525 11.00000 0.05 0.26 Q16 1 0.9939 0.4224 0.0931 11.00000 0.05 0.25 Q17 1 0.8420 0.2341 0.4646 11.00000 0.05 0.25 Q18 1 0.3718 0.4616 1.0115 11.00000 0.05 0.25 Q19 1 0.3581 0.4168 1.0847 11.00000 0.05 0.24 Q20 1 1.0872 0.1771 0.4344 11.00000 0.05 0.24 ; _shelx_res_checksum 27932 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 Cd Cd1 0.43615(2) 0.12847(2) 0.76738(2) 0.02377(6) Uani d 1 O O1 1.27090(17) 0.18929(18) 0.38093(16) 0.0389(4) Uani d 1 O O2 1.1372(2) 0.1274(2) 0.56395(17) 0.0497(5) Uani d 1 O O3 0.55664(19) 0.2742(2) 0.46943(19) 0.0576(6) Uani d 1 O O4 0.62752(18) 0.2006(2) 0.62825(15) 0.0445(5) Uani d 1 O O5 0.5944(2) 0.02886(18) 0.8546(2) 0.0547(6) Uani d 1 H H5A 0.628445 0.082247 0.877753 0.082 Uiso d 1 H H5B 0.616685 -0.043183 0.884453 0.082 Uiso d 1 O O6 0.4721(2) -0.05295(19) 0.6765(2) 0.0595(6) Uani d 1 H H6A 0.420268 -0.102370 0.722889 0.089 Uiso d 1 H H6B 0.555358 -0.087320 0.663150 0.089 Uiso d 1 O O7 0.23004(18) 0.06559(16) 0.88884(16) 0.0359(4) Uani d 1 H H7A 0.245951 -0.006754 0.921091 0.054 Uiso d 1 H H7B 0.183391 0.057106 0.843761 0.054 Uiso d 1 O O8 0.31814(17) 0.22663(17) 0.64012(15) 0.0358(4) Uani d 1 H H8A 0.276316 0.175651 0.622822 0.054 Uiso d 1 H H8B 0.375056 0.246921 0.571842 0.054 Uiso d 1 O O9 0.40820(18) 0.30147(16) 0.86689(15) 0.0343(4) Uani d 1 O O10 0.3360(2) 0.19959(15) 1.04956(16) 0.0392(4) Uani d 1 O O11 0.3559(2) 0.76280(18) 0.86338(17) 0.0480(5) Uani d 1 O O12 0.2606(2) 0.85238(16) 1.04181(19) 0.0439(4) Uani d 1 O O13 1.0166(2) 0.0547(3) 0.8032(2) 0.0662(7) Uani d 1 H H13A 1.054049 0.077932 0.728864 0.099 Uiso d 1 H H13B 0.931169 0.050342 0.833564 0.099 Uiso d 1 O O14 0.6264(4) 0.4961(4) 0.3353(5) 0.093(2) Uani d 0.660(8) H H14A 0.577858 0.443713 0.380646 0.140 Uiso d 0.660(8) H H14B 0.595648 0.542953 0.283856 0.140 Uiso d 0.660(8) N N1 0.95713(19) 0.22884(17) 0.23719(16) 0.0246(4) Uani d 1 N N2 0.31381(18) 0.50869(17) 1.22416(16) 0.0232(4) Uani d 1 C C1 1.1598(2) 0.1650(2) 0.4549(2) 0.0304(5) Uani d 1 C C2 1.0382(2) 0.1869(2) 0.40691(19) 0.0250(4) Uani d 1 C C3 0.9029(2) 0.1906(2) 0.4837(2) 0.0268(5) Uani d 1 H H3 0.884507 0.174048 0.567519 0.032 Uiso calc 1 C C4 0.7953(2) 0.2188(2) 0.43601(19) 0.0256(4) Uani d 1 C C5 0.6459(2) 0.2310(2) 0.5176(2) 0.0300(5) Uani d 1 C C6 0.8253(2) 0.2371(2) 0.3111(2) 0.0260(4) Uani d 1 H H6 0.754193 0.255345 0.277649 0.031 Uiso calc 1 C C7 1.0626(2) 0.2059(2) 0.2827(2) 0.0256(4) Uani d 1 H H7 1.152560 0.202946 0.229730 0.031 Uiso calc 1 C C8 0.9880(2) 0.2451(2) 0.10227(19) 0.0279(5) Uani d 1 H H8C 0.917679 0.215216 0.081023 0.033 Uiso calc 1 H H8D 1.075589 0.194593 0.063026 0.033 Uiso calc 1 C C9 0.9944(2) 0.3784(2) 0.05280(19) 0.0249(4) Uani d 1 C C10 1.0607(2) 0.4000(2) -0.0717(2) 0.0305(5) Uani d 1 H H10 1.101841 0.333192 -0.120839 0.037 Uiso calc 1 C C11 1.0662(2) 0.5199(2) -0.1233(2) 0.0303(5) Uani d 1 H H11 1.111271 0.532361 -0.206702 0.036 Uiso calc 1 C C12 0.3639(2) 0.2930(2) 0.9822(2) 0.0252(4) Uani d 1 C C13 0.3123(2) 0.7611(2) 0.9763(2) 0.0315(5) Uani d 1 C C14 0.3427(2) 0.4123(2) 1.04396(19) 0.0222(4) Uani d 1 C C15 0.3381(2) 0.5279(2) 0.98197(19) 0.0236(4) Uani d 1 H H15 0.347982 0.534291 0.899083 0.028 Uiso calc 1 C C16 0.3186(2) 0.6342(2) 1.0437(2) 0.0243(4) Uani d 1 C C17 0.3080(2) 0.6220(2) 1.1658(2) 0.0254(4) Uani d 1 H H17 0.296833 0.692221 1.207926 0.031 Uiso calc 1 C C18 0.3298(2) 0.4050(2) 1.16674(19) 0.0236(4) Uani d 1 H H18 0.332073 0.328151 1.209692 0.028 Uiso calc 1 C C19 0.2900(2) 0.4977(2) 1.3581(2) 0.0296(5) Uani d 1 H H19A 0.321907 0.565901 1.380657 0.036 Uiso calc 1 H H19B 0.342434 0.420779 1.378906 0.036 Uiso calc 1 C C20 0.1383(2) 0.4994(2) 1.42918(19) 0.0255(4) Uani d 1 C C21 0.1027(2) 0.4558(2) 1.5507(2) 0.0332(5) Uani d 1 H H21 0.171260 0.425690 1.585693 0.040 Uiso calc 1 C C22 -0.0339(3) 0.4567(2) 1.6203(2) 0.0350(5) Uani d 1 H H22 -0.056095 0.427303 1.701838 0.042 Uiso calc 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 0.02405(9) 0.02430(9) 0.02279(9) -0.00375(6) -0.00710(6) -0.00233(6) O1 0.0244(9) 0.0528(11) 0.0364(9) -0.0052(8) -0.0098(7) 0.0075(8) O2 0.0416(11) 0.0811(15) 0.0312(10) -0.0197(10) -0.0193(9) 0.0173(10) O3 0.0257(10) 0.0959(18) 0.0432(11) -0.0111(10) -0.0084(9) 0.0204(11) O4 0.0292(9) 0.0806(14) 0.0211(8) -0.0185(9) -0.0007(7) 0.0001(8) O5 0.0739(15) 0.0325(10) 0.0748(15) -0.0031(10) -0.0523(13) 0.0072(9) O6 0.0494(12) 0.0436(12) 0.0901(17) 0.0065(9) -0.0274(12) -0.0302(11) O7 0.0356(9) 0.0340(9) 0.0382(9) -0.0114(7) -0.0118(8) 0.0068(7) O8 0.0291(9) 0.0480(10) 0.0308(9) -0.0064(8) -0.0125(7) 0.0050(7) O9 0.0411(10) 0.0347(9) 0.0248(8) -0.0104(7) -0.0024(7) -0.0102(7) O10 0.0530(11) 0.0240(8) 0.0367(10) -0.0068(8) -0.0087(9) -0.0025(7) O11 0.0709(14) 0.0401(10) 0.0370(10) -0.0189(10) -0.0220(10) 0.0119(8) O12 0.0501(11) 0.0265(9) 0.0552(12) -0.0018(8) -0.0196(10) -0.0027(8) O13 0.0475(13) 0.102(2) 0.0450(12) -0.0175(12) -0.0130(10) 0.0162(12) O14 0.077(3) 0.055(3) 0.120(4) -0.008(2) -0.006(3) 0.024(2) N1 0.0256(9) 0.0299(9) 0.0174(8) -0.0067(7) -0.0052(7) 0.0006(7) N2 0.0218(9) 0.0273(9) 0.0195(8) -0.0052(7) -0.0039(7) -0.0039(7) C1 0.0273(12) 0.0352(12) 0.0289(12) -0.0047(10) -0.0108(10) 0.0022(9) C2 0.0253(11) 0.0258(11) 0.0232(10) -0.0044(8) -0.0078(9) 0.0012(8) C3 0.0297(12) 0.0311(11) 0.0185(10) -0.0075(9) -0.0061(9) 0.0019(8) C4 0.0236(11) 0.0295(11) 0.0217(10) -0.0085(9) -0.0027(9) -0.0008(8) C5 0.0257(11) 0.0380(13) 0.0250(11) -0.0120(10) -0.0026(9) -0.0023(9) C6 0.0229(11) 0.0308(11) 0.0231(10) -0.0064(9) -0.0053(9) 0.0002(8) C7 0.0208(10) 0.0303(11) 0.0232(10) -0.0046(9) -0.0043(8) 0.0005(8) C8 0.0294(12) 0.0370(12) 0.0165(10) -0.0084(10) -0.0050(9) -0.0013(9) C9 0.0194(10) 0.0368(12) 0.0176(10) -0.0045(9) -0.0056(8) 0.0008(8) C10 0.0311(12) 0.0382(13) 0.0176(10) -0.0031(10) -0.0028(9) -0.0031(9) C11 0.0312(12) 0.0403(13) 0.0146(9) -0.0053(10) -0.0018(9) 0.0000(9) C12 0.0205(10) 0.0269(11) 0.0277(11) -0.0018(8) -0.0063(9) -0.0080(9) C13 0.0301(12) 0.0267(12) 0.0439(14) -0.0083(9) -0.0193(11) 0.0020(10) C14 0.0177(10) 0.0258(10) 0.0223(10) -0.0047(8) -0.0037(8) -0.0045(8) C15 0.0201(10) 0.0289(11) 0.0217(10) -0.0056(8) -0.0059(8) -0.0014(8) C16 0.0189(10) 0.0261(11) 0.0279(11) -0.0051(8) -0.0073(9) 0.0000(8) C17 0.0224(10) 0.0236(10) 0.0302(11) -0.0051(8) -0.0063(9) -0.0057(9) C18 0.0217(10) 0.0245(10) 0.0230(10) -0.0046(8) -0.0048(8) -0.0011(8) C19 0.0295(12) 0.0409(13) 0.0198(10) -0.0053(10) -0.0089(9) -0.0048(9) C20 0.0289(11) 0.0272(11) 0.0197(10) -0.0006(9) -0.0070(9) -0.0063(8) C21 0.0288(12) 0.0457(14) 0.0241(11) 0.0023(10) -0.0118(10) -0.0006(10) C22 0.0343(13) 0.0492(15) 0.0193(10) -0.0031(11) -0.0096(10) 0.0038(10) 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 O9 Cd1 O5 . . 91.29(7) y O9 Cd1 O6 . . 175.92(7) y O5 Cd1 O6 . . 84.75(8) y O9 Cd1 O8 . . 93.56(7) y O5 Cd1 O8 . . 167.15(7) y O6 Cd1 O8 . . 90.51(8) y O9 Cd1 O4 . . 85.57(7) y O5 Cd1 O4 . . 82.17(8) y O6 Cd1 O4 . . 94.86(8) y O8 Cd1 O4 . . 86.35(6) y O9 Cd1 O7 . . 95.86(6) y O5 Cd1 O7 . . 104.93(7) y O6 Cd1 O7 . . 84.23(8) y O8 Cd1 O7 . . 86.41(6) y O4 Cd1 O7 . . 172.70(6) y C5 O4 Cd1 . . 126.66(16) ? Cd1 O5 H5A . . 109.2 ? Cd1 O5 H5B . . 138.5 ? H5A O5 H5B . . 110.5 ? Cd1 O6 H6A . . 110.4 ? Cd1 O6 H6B . . 109.5 ? H6A O6 H6B . . 108.3 ? Cd1 O7 H7A . . 109.6 ? Cd1 O7 H7B . . 109.2 ? H7A O7 H7B . . 104.5 ? Cd1 O8 H8A . . 109.5 ? Cd1 O8 H8B . . 109.4 ? H8A O8 H8B . . 104.5 ? C12 O9 Cd1 . . 117.71(14) ? H13A O13 H13B . . 122.6 ? H14A O14 H14B . . 118.6 ? C6 N1 C7 . . 121.47(18) ? C6 N1 C8 . . 119.65(18) ? C7 N1 C8 . . 118.87(18) ? C18 N2 C17 . . 121.82(18) ? C18 N2 C19 . . 118.44(18) ? C17 N2 C19 . . 119.53(18) ? O1 C1 O2 . . 126.9(2) ? O1 C1 C2 . . 116.1(2) ? O2 C1 C2 . . 117.0(2) ? C7 C2 C3 . . 118.5(2) ? C7 C2 C1 . . 118.9(2) ? C3 C2 C1 . . 122.6(2) ? C4 C3 C2 . . 120.3(2) ? C4 C3 H3 . . 119.9 ? C2 C3 H3 . . 119.9 ? C6 C4 C3 . . 118.8(2) ? C6 C4 C5 . . 119.3(2) ? C3 C4 C5 . . 121.8(2) ? O3 C5 O4 . . 127.2(2) ? O3 C5 C4 . . 117.4(2) ? O4 C5 C4 . . 115.3(2) ? N1 C6 C4 . . 120.3(2) ? N1 C6 H6 . . 119.9 ? C4 C6 H6 . . 119.9 ? N1 C7 C2 . . 120.5(2) ? N1 C7 H7 . . 119.7 ? C2 C7 H7 . . 119.7 ? N1 C8 C9 . . 113.45(18) ? N1 C8 H8C . . 108.9 ? C9 C8 H8C . . 108.9 ? N1 C8 H8D . . 108.9 ? C9 C8 H8D . . 108.9 ? H8C C8 H8D . . 107.7 ? C11 C9 C10 2_765 . 118.1(2) ? C11 C9 C8 2_765 . 123.88(19) ? C10 C9 C8 . . 117.9(2) ? C11 C10 C9 . . 120.8(2) ? C11 C10 H10 . . 119.6 ? C9 C10 H10 . . 119.6 ? C10 C11 C9 . 2_765 121.1(2) ? C10 C11 H11 . . 119.5 ? C9 C11 H11 2_765 . 119.5 ? O10 C12 O9 . . 127.7(2) ? O10 C12 C14 . . 116.83(19) ? O9 C12 C14 . . 115.51(19) ? O11 C13 O12 . . 127.4(2) ? O11 C13 C16 . . 116.4(2) ? O12 C13 C16 . . 116.2(2) ? C18 C14 C15 . . 118.94(19) ? C18 C14 C12 . . 118.42(19) ? C15 C14 C12 . . 122.63(19) ? C14 C15 C16 . . 120.0(2) ? C14 C15 H15 . . 120.0 ? C16 C15 H15 . . 120.0 ? C17 C16 C15 . . 118.9(2) ? C17 C16 C13 . . 120.9(2) ? C15 C16 C13 . . 120.2(2) ? N2 C17 C16 . . 120.1(2) ? N2 C17 H17 . . 119.9 ? C16 C17 H17 . . 119.9 ? N2 C18 C14 . . 120.18(19) ? N2 C18 H18 . . 119.9 ? C14 C18 H18 . . 119.9 ? N2 C19 C20 . . 110.84(18) ? N2 C19 H19A . . 109.5 ? C20 C19 H19A . . 109.5 ? N2 C19 H19B . . 109.5 ? C20 C19 H19B . . 109.5 ? H19A C19 H19B . . 108.1 ? C21 C20 C22 . 2_568 118.4(2) ? C21 C20 C19 . . 117.9(2) ? C22 C20 C19 2_568 . 123.7(2) ? C22 C21 C20 . . 120.5(2) ? C22 C21 H21 . . 119.8 ? C20 C21 H21 . . 119.8 ? C21 C22 C20 . 2_568 121.2(2) ? C21 C22 H22 . . 119.4 ? C20 C22 H22 2_568 . 119.4 ? 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 O9 . 2.2626(16) y Cd1 O5 . 2.2716(18) y Cd1 O6 . 2.2757(19) y Cd1 O8 . 2.2888(16) y Cd1 O4 . 2.3119(17) y Cd1 O7 . 2.3188(17) y O1 C1 . 1.243(3) ? O2 C1 . 1.244(3) ? O3 C5 . 1.239(3) ? O4 C5 . 1.249(3) ? O5 H5A . 0.8501 ? O5 H5B . 0.8499 ? O6 H6A . 0.8501 ? O6 H6B . 0.8500 ? O7 H7A . 0.8501 ? O7 H7B . 0.8501 ? O8 H8A . 0.8500 ? O8 H8B . 0.8500 ? O9 C12 . 1.261(3) ? O10 C12 . 1.233(3) ? O11 C13 . 1.236(3) ? O12 C13 . 1.256(3) ? O13 H13A . 0.8500 ? O13 H13B . 0.8503 ? O14 H14A . 0.8500 ? O14 H14B . 0.8499 ? N1 C6 . 1.347(3) ? N1 C7 . 1.348(3) ? N1 C8 . 1.488(3) ? N2 C18 . 1.343(3) ? N2 C17 . 1.348(3) ? N2 C19 . 1.486(3) ? C1 C2 . 1.521(3) ? C2 C7 . 1.378(3) ? C2 C3 . 1.389(3) ? C3 C4 . 1.386(3) ? C3 H3 . 0.9300 ? C4 C6 . 1.377(3) ? C4 C5 . 1.518(3) ? C6 H6 . 0.9300 ? C7 H7 . 0.9300 ? C8 C9 . 1.514(3) ? C8 H8C . 0.9700 ? C8 H8D . 0.9700 ? C9 C11 2_765 1.387(3) ? C9 C10 . 1.392(3) ? C10 C11 . 1.384(3) ? C10 H10 . 0.9300 ? C11 H11 . 0.9300 ? C12 C14 . 1.513(3) ? C13 C16 . 1.519(3) ? C14 C18 . 1.383(3) ? C14 C15 . 1.385(3) ? C15 C16 . 1.390(3) ? C15 H15 . 0.9300 ? C16 C17 . 1.380(3) ? C17 H17 . 0.9300 ? C18 H18 . 0.9300 ? C19 C20 . 1.517(3) ? C19 H19A . 0.9700 ? C19 H19B . 0.9700 ? C20 C21 . 1.385(3) ? C20 C22 2_568 1.385(3) ? C21 C22 . 1.380(3) ? C21 H21 . 0.9300 ? C22 H22 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5A O12 2_667 0.85 1.98 2.792(3) 158.1 yes O5 H5B O10 2_657 0.85 1.85 2.698(3) 179.6 yes O6 H6A O11 1_545 0.85 2.09 2.897(3) 157.9 yes O6 H6B O1 2_756 0.85 1.89 2.723(3) 167.9 yes O7 H7A O12 1_545 0.85 1.98 2.807(2) 162.7 yes O7 H7B O13 1_455 0.85 1.96 2.758(3) 156.4 yes O8 H8A O2 1_455 0.85 1.98 2.771(3) 155.0 yes O8 H8B O3 . 0.85 1.93 2.705(3) 152.0 yes O13 H13A O2 . 0.85 1.88 2.730(3) 179.4 yes O13 H13B O12 2_667 0.85 2.20 2.911(3) 140.6 yes O14 H14A O3 . 0.85 2.03 2.811(5) 152.1 yes O14 H14B O9 2_666 0.85 2.31 3.107(5) 157.4 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_4 _geom_torsion O1 C1 C2 C7 . . 13.4(3) O2 C1 C2 C7 . . -168.0(2) O1 C1 C2 C3 . . -165.4(2) O2 C1 C2 C3 . . 13.1(4) C7 C2 C3 C4 . . -3.0(3) C1 C2 C3 C4 . . 175.8(2) C2 C3 C4 C6 . . 3.0(3) C2 C3 C4 C5 . . -176.4(2) Cd1 O4 C5 O3 . . 30.0(4) Cd1 O4 C5 C4 . . -153.40(16) C6 C4 C5 O3 . . -10.0(3) C3 C4 C5 O3 . . 169.5(2) C6 C4 C5 O4 . . 173.0(2) C3 C4 C5 O4 . . -7.5(3) C7 N1 C6 C4 . . -1.8(3) C8 N1 C6 C4 . . 178.1(2) C3 C4 C6 N1 . . -0.6(3) C5 C4 C6 N1 . . 178.9(2) C6 N1 C7 C2 . . 1.8(3) C8 N1 C7 C2 . . -178.2(2) C3 C2 C7 N1 . . 0.7(3) C1 C2 C7 N1 . . -178.2(2) C6 N1 C8 C9 . . 89.9(2) C7 N1 C8 C9 . . -90.1(2) N1 C8 C9 C11 . 2_765 -20.9(3) N1 C8 C9 C10 . . 161.5(2) C11 C9 C10 C11 2_765 . 0.2(4) C8 C9 C10 C11 . . 177.9(2) C9 C10 C11 C9 . 2_765 -0.2(4) Cd1 O9 C12 O10 . . 1.8(3) Cd1 O9 C12 C14 . . -178.11(13) O10 C12 C14 C18 . . 16.8(3) O9 C12 C14 C18 . . -163.3(2) O10 C12 C14 C15 . . -164.3(2) O9 C12 C14 C15 . . 15.7(3) C18 C14 C15 C16 . . -0.9(3) C12 C14 C15 C16 . . -179.90(19) C14 C15 C16 C17 . . 1.8(3) C14 C15 C16 C13 . . -179.54(19) O11 C13 C16 C17 . . 162.6(2) O12 C13 C16 C17 . . -18.9(3) O11 C13 C16 C15 . . -16.0(3) O12 C13 C16 C15 . . 162.5(2) C18 N2 C17 C16 . . 0.0(3) C19 N2 C17 C16 . . -174.66(19) C15 C16 C17 N2 . . -1.3(3) C13 C16 C17 N2 . . -179.98(19) C17 N2 C18 C14 . . 0.9(3) C19 N2 C18 C14 . . 175.61(19) C15 C14 C18 N2 . . -0.4(3) C12 C14 C18 N2 . . 178.59(19) C18 N2 C19 C20 . . -85.3(2) C17 N2 C19 C20 . . 89.5(2) N2 C19 C20 C21 . . 162.2(2) N2 C19 C20 C22 . 2_568 -18.5(3) C22 C20 C21 C22 2_568 . -0.2(4) C19 C20 C21 C22 . . 179.2(2) C20 C21 C22 C20 . 2_568 0.2(4) _cod_database_fobs_code 2021728