#------------------------------------------------------------------------------ #$Date: 2024-11-06 03:58:44 +0100 (Wed, 06 Nov 2024) $ #$Revision: 295791 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023304.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_2023304 loop_ _publ_author_name 'Eder, Felix' 'Weil, Matthias' _publ_section_title ; The cadmium oxidotellurates(IV) Cd5(TeO3)4(NO3)2 and Cd4Te5O14 ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024010387 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'Cd5 (Te O3)4 (N O3)2' _chemical_formula_moiety 'Cd5 N2 O18 Te4' _chemical_formula_sum 'Cd5 N2 O18 Te4' _chemical_formula_weight 1388.42 _chemical_name_systematic ; Tetracadmium pentaoxidotellurate(IV) ; _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' _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 102.7370(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.9442(4) _cell_length_b 5.6173(2) _cell_length_c 16.6136(7) _cell_measurement_reflns_used 3799 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 36.204 _cell_measurement_theta_min 2.514 _cell_volume 905.19(6) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; ATOMS (Dowty, 2006) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\w- and \f-scan' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_unetI/netI 0.0475 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 17368 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.336 _diffrn_reflns_theta_min 2.899 _exptl_absorpt_coefficient_mu 12.188 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.5170 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 5.094 _exptl_crystal_description plate _exptl_crystal_F_000 1212 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.555 _refine_diff_density_min -2.370 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_reflns 4388 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0304 _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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.0605 _reflns_number_gt 3381 _reflns_number_total 4388 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file pk2712.cif _cod_data_source_block Cd5TeO34NO32 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023304 _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_hkl_file ; 1 0 0 2077.89 68.09 -2 0 0 1735.83 57.39 2 0 0 1707.63 57.39 2 0 0 1748.43 57.29 -2 0 0 1748.23 57.29 -3 0 0 150.98 9.60 -3 0 0 146.09 8.20 -3 0 0 148.79 8.10 3 0 0 137.69 7.60 -4 0 0 7443.46 242.18 4 0 0 7495.75 241.78 -4 0 0 7459.25 242.08 5 0 0 5040.60 161.78 -5 0 0 4808.42 165.18 6 0 0 0.50 3.20 -6 0 0 2.00 5.80 7 0 0 2.60 3.60 -7 0 0 17.40 7.00 8 0 0 1308.17 48.70 -8 0 0 1314.67 53.19 -9 0 0 1543.95 61.99 9 0 0 1520.15 56.59 10 0 0 308.27 17.60 -10 0 0 295.07 22.00 11 0 0 67.49 10.10 -11 0 0 60.69 12.10 -12 0 0 79.89 14.90 12 0 0 61.69 10.20 13 0 0 145.09 15.30 -13 0 0 137.99 19.50 -14 0 0 348.07 28.00 -15 0 0 170.48 22.70 -16 0 0 18.30 13.80 0 -1 0 4.60 1.80 0 1 0 3.90 1.60 -1 -1 0 195.18 7.10 1 -1 0 184.28 6.30 -1 -1 0 195.88 8.20 1 -1 0 179.78 6.90 1 1 0 188.68 8.20 1 1 0 184.18 7.10 1 1 0 192.38 8.70 -1 1 0 196.98 7.70 2 -1 0 17.70 1.90 -2 -1 0 18.80 3.70 -2 -1 0 18.40 2.30 2 -1 0 23.10 2.70 2 -1 0 12.90 2.10 2 1 0 20.20 3.60 -2 1 0 14.20 2.10 2 1 0 17.30 2.40 -2 1 0 17.10 2.60 -3 -1 0 98.89 7.60 -3 1 0 104.49 5.90 -3 1 0 114.09 6.00 3 1 0 117.39 8.50 -3 1 0 96.79 7.10 -4 -1 0 28.70 5.80 -4 1 0 34.40 4.30 -4 1 0 24.80 6.10 -4 1 0 28.30 4.00 4 1 0 27.20 5.00 -5 -1 0 27.10 6.60 -5 1 0 47.10 8.00 -5 1 0 28.40 4.60 5 1 0 49.10 6.40 -6 -1 0 1.90 4.00 6 -1 0 8.00 3.10 -6 1 0 1.80 5.90 -6 1 0 2.60 3.50 6 1 0 3.90 4.60 7 -1 0 47.20 6.00 -7 -1 0 65.69 10.40 -7 1 0 49.20 6.40 7 1 0 37.30 6.50 -7 1 0 48.20 9.60 -8 -1 0 25.10 8.20 8 -1 0 13.50 4.50 8 1 0 10.70 5.40 -8 1 0 8.50 4.40 -8 1 0 19.00 8.50 -9 -1 0 -3.10 7.00 9 -1 0 -0.50 3.80 -9 1 0 4.80 8.10 9 1 0 9.00 5.90 10 -1 0 20.50 5.80 -10 -1 0 18.60 7.90 10 1 0 27.80 7.70 -10 1 0 10.80 9.30 11 -1 0 -1.30 4.90 -11 -1 0 -1.30 8.50 11 1 0 11.40 6.60 -11 1 0 -4.80 8.30 -12 -1 0 4.70 9.40 -12 1 0 7.10 9.60 12 1 0 33.80 9.70 -13 -1 0 -2.30 9.00 -13 1 0 -3.00 9.70 13 1 0 -1.80 7.90 -14 -1 0 -13.30 9.20 14 1 0 1.60 9.20 -14 1 0 -9.40 9.10 -15 -1 0 9.70 11.90 -15 1 0 -15.20 9.80 -16 -1 0 6.70 13.30 -16 1 0 25.80 15.50 0 -2 0 7919.61 250.27 0 2 0 7624.94 250.57 -1 -2 0 1310.37 42.60 1 2 0 1220.28 44.00 -1 2 0 1281.07 42.60 -2 -2 0 911.71 33.20 2 -2 0 864.31 30.40 -2 -2 0 902.51 30.70 -2 2 0 932.11 30.40 2 2 0 930.01 33.70 -2 2 0 892.31 31.50 3 -2 0 283.07 10.80 -3 -2 0 288.97 11.50 3 -2 0 289.67 10.50 -3 -2 0 299.47 14.50 3 2 0 327.67 15.40 -3 2 0 303.07 10.70 -3 2 0 290.07 12.20 -4 -2 0 5451.55 177.38 4 -2 0 5243.08 172.68 -4 -2 0 5276.27 173.78 4 2 0 5340.07 177.88 -4 2 0 5512.75 174.28 -5 -2 0 1891.51 67.49 5 2 0 1809.42 67.39 -5 2 0 1933.11 63.89 -6 -2 0 26.10 7.30 6 2 0 32.80 7.50 -6 2 0 38.00 5.20 -7 -2 0 34.50 7.80 7 -2 0 42.90 4.90 -7 2 0 45.10 6.10 7 2 0 40.10 8.40 -7 2 0 45.00 9.70 8 -2 0 730.63 27.40 -8 -2 0 690.73 34.00 -8 2 0 654.93 34.50 -8 2 0 758.52 29.30 8 2 0 722.63 32.30 -9 -2 0 396.06 26.40 9 -2 0 440.46 19.20 -9 2 0 411.16 27.50 9 2 0 480.25 25.20 -9 2 0 463.25 21.00 -10 -2 0 142.89 18.20 10 2 0 107.79 13.70 -10 2 0 117.09 17.00 -11 -2 0 113.79 17.50 11 2 0 94.89 13.60 -11 2 0 121.99 18.70 -12 -2 0 86.39 16.30 12 2 0 87.49 14.50 -12 2 0 117.99 18.70 -13 -2 0 24.20 11.90 13 2 0 28.50 10.90 -14 -2 0 99.09 18.50 14 2 0 79.89 15.70 -15 -2 0 160.48 23.20 15 2 0 148.59 19.90 0 -3 0 -3.00 2.20 0 3 0 -0.80 3.10 -1 -3 0 156.38 8.20 -1 3 0 156.58 6.70 1 3 0 167.08 10.00 -1 3 0 171.18 8.60 -2 -3 0 3.90 4.10 -2 -3 0 0.80 2.20 -2 3 0 1.60 2.20 2 3 0 2.40 4.10 -2 3 0 -2.20 3.10 -3 -3 0 496.15 18.30 -3 -3 0 460.35 21.60 -3 3 0 486.95 17.60 3 3 0 483.45 22.10 -3 3 0 501.85 19.60 4 -3 0 -0.20 1.60 -4 -3 0 -1.50 2.10 -4 -3 0 2.50 4.40 4 3 0 -3.50 4.70 -4 3 0 4.70 2.90 5 -3 0 177.38 7.30 -5 -3 0 194.88 9.30 5 -3 0 163.78 7.40 -5 -3 0 181.08 13.10 5 3 0 184.88 14.10 -5 3 0 177.48 9.80 -6 -3 0 -6.20 4.40 6 3 0 0.10 6.00 -6 3 0 1.70 3.00 -7 -3 0 181.98 15.30 -7 3 0 187.78 10.70 7 3 0 141.09 15.20 -8 -3 0 22.10 7.50 -8 3 0 23.30 5.20 8 3 0 29.40 9.20 -9 -3 0 59.99 12.40 -9 3 0 52.09 7.20 9 3 0 45.70 10.80 -10 -3 0 31.70 11.90 10 3 0 20.50 9.50 -11 -3 0 15.80 11.20 11 3 0 16.30 10.40 -12 -3 0 44.50 14.30 12 3 0 5.70 10.20 -13 -3 0 -0.50 10.50 13 3 0 0.50 9.70 -14 -3 0 1.00 11.00 14 3 0 -3.30 10.70 -15 -3 0 -1.70 12.60 15 3 0 17.20 11.20 0 -4 0 395.86 17.30 0 4 0 391.56 17.70 -1 -4 0 22.60 4.20 1 -4 0 6.90 4.10 1 4 0 22.00 5.30 -1 4 0 16.80 4.20 -2 -4 0 66.49 9.00 -2 -4 0 68.29 6.00 2 4 0 48.10 7.50 -2 4 0 61.49 5.70 -2 4 0 53.49 6.70 -3 -4 0 84.99 10.20 -3 -4 0 65.79 6.00 3 4 0 96.19 10.60 -3 4 0 77.99 7.50 -3 4 0 70.09 5.20 -4 -4 0 227.18 10.60 -4 -4 0 222.18 14.40 4 4 0 238.78 16.60 -4 4 0 210.28 12.00 -5 -4 0 38.90 4.40 -5 -4 0 27.90 7.60 -5 4 0 32.40 5.20 5 4 0 38.00 9.10 -6 -4 0 54.39 5.50 -6 -4 0 59.99 10.20 6 4 0 50.79 10.30 -6 4 0 51.79 6.50 -7 -4 0 152.58 16.50 7 4 0 147.19 16.80 -7 4 0 151.08 10.10 -8 -4 0 206.08 19.80 -8 4 0 212.18 12.20 8 4 0 174.68 19.00 -9 -4 0 67.19 13.50 9 4 0 56.29 11.60 -10 -4 0 75.39 15.90 10 4 0 79.59 14.30 -11 -4 0 93.59 17.20 11 4 0 81.09 15.90 -12 -4 0 99.39 18.90 12 4 0 134.29 18.20 -13 -4 0 9.50 12.60 13 4 0 22.20 13.00 -14 -4 0 -1.30 12.90 14 4 0 47.00 13.70 0 -5 0 -1.90 3.60 0 5 0 -1.10 4.10 -1 -5 0 22.70 4.60 1 -5 0 20.00 5.50 1 5 0 20.40 6.00 -1 5 0 23.10 6.40 -1 5 0 28.70 5.30 2 -5 0 20.90 6.10 -2 -5 0 31.50 5.10 -2 -5 0 39.50 8.70 2 5 0 31.40 7.50 -2 5 0 27.90 6.40 -2 5 0 37.60 5.40 3 -5 0 67.99 9.20 -3 -5 0 72.69 6.90 -3 -5 0 93.29 11.90 3 5 0 105.39 11.90 -3 5 0 75.99 6.00 -3 5 0 60.69 7.80 -4 -5 0 13.50 3.60 -4 -5 0 20.00 7.90 -4 5 0 11.70 5.10 4 5 0 12.60 7.50 -5 -5 0 104.79 13.20 -5 -5 0 76.69 6.00 5 5 0 61.09 12.10 -5 5 0 93.19 8.90 -6 -5 0 60.39 11.40 6 5 0 57.09 12.30 -6 5 0 60.19 7.40 -7 -5 0 55.99 11.60 7 5 0 51.19 11.50 -7 5 0 61.69 7.40 -8 -5 0 87.09 14.50 8 5 0 84.99 15.20 -9 -5 0 95.89 16.20 9 5 0 96.39 16.20 -10 -5 0 36.80 12.60 10 5 0 29.50 12.80 -11 -5 0 62.39 16.40 11 5 0 101.29 17.60 -12 -5 0 15.00 13.00 12 5 0 8.10 11.30 -13 -5 0 40.80 17.10 13 5 0 71.89 17.80 0 -6 0 243.68 14.80 0 6 0 258.37 15.30 -1 -6 0 99.09 9.80 1 -6 0 114.19 11.50 1 6 0 104.69 11.90 -1 6 0 112.39 12.40 -1 6 0 111.19 10.40 -2 -6 0 22.60 4.80 -2 -6 0 21.90 8.60 2 -6 0 12.30 6.10 -2 6 0 8.20 5.90 -2 6 0 12.90 4.20 2 6 0 19.20 7.50 -3 -6 0 74.19 12.20 3 -6 0 50.29 9.20 -3 -6 0 83.09 8.00 3 6 0 58.79 10.80 -3 6 0 69.39 9.00 4 -6 0 50.49 9.70 -4 -6 0 55.49 10.70 -4 6 0 46.20 8.00 4 6 0 61.69 11.80 5 -6 0 554.24 28.80 -5 -6 0 499.25 29.60 5 6 0 580.54 31.80 -5 6 0 531.95 24.70 6 -6 0 78.79 13.20 -6 -6 0 74.69 13.70 6 6 0 95.19 15.60 -7 -6 0 138.29 18.30 7 6 0 183.98 21.40 -8 -6 0 21.40 11.00 8 6 0 19.60 12.70 -9 -6 0 323.77 26.70 9 6 0 334.97 30.50 -10 -6 0 224.88 25.70 10 6 0 186.48 23.00 -11 -6 0 47.30 15.30 11 6 0 49.90 16.30 -12 -6 0 57.29 18.10 12 6 0 64.99 17.00 0 -7 0 -3.80 4.60 0 7 0 -2.60 5.00 0 7 0 -7.00 6.70 -1 -7 0 31.40 6.30 -1 -7 0 12.30 7.50 1 -7 0 22.10 6.60 1 7 0 42.50 9.10 -1 7 0 25.30 8.70 -2 -7 0 32.50 9.30 2 -7 0 58.79 9.80 2 7 0 43.10 10.50 -2 7 0 58.79 10.10 3 -7 0 4.60 7.90 -3 -7 0 8.20 6.80 -3 7 0 7.70 6.00 3 7 0 4.60 7.70 -4 -7 0 166.38 18.80 4 -7 0 162.48 17.10 4 7 0 162.18 18.40 -4 7 0 191.98 14.10 -5 -7 0 10.60 9.00 5 -7 0 14.80 8.30 5 7 0 4.20 9.50 6 -7 0 214.38 20.90 -6 -7 0 208.58 22.30 6 7 0 162.38 20.90 -7 -7 0 42.70 13.00 7 -7 0 61.09 13.70 7 7 0 36.90 13.50 8 -7 0 240.48 24.60 -8 -7 0 226.58 24.70 8 7 0 202.28 24.80 -9 -7 0 132.09 20.50 9 -7 0 123.29 19.50 9 7 0 118.99 20.80 -10 -7 0 80.19 18.30 10 -7 0 97.09 19.20 10 7 0 75.79 18.40 0 -8 0 158.08 20.60 0 8 0 144.89 17.70 -1 -8 0 41.40 13.00 1 8 0 28.20 10.90 -1 8 0 25.40 9.30 -2 -8 0 7.20 9.30 2 -8 0 -3.90 6.70 2 8 0 3.70 7.40 2 8 0 -0.70 9.60 -2 8 0 8.50 7.50 3 -8 0 34.20 10.00 -3 -8 0 23.60 11.10 3 8 0 29.20 11.20 4 -8 0 25.30 9.80 -4 -8 0 18.20 11.00 4 8 0 35.90 11.70 -5 -8 0 213.98 23.70 5 -8 0 149.99 18.60 5 8 0 208.08 22.70 -6 -8 0 -6.00 9.30 6 -8 0 11.50 10.80 6 8 0 29.20 13.90 -7 -8 0 53.29 15.10 7 -8 0 68.39 15.90 7 8 0 77.39 18.50 8 -8 0 15.90 12.40 -8 -8 0 -0.40 11.40 8 8 0 0.60 12.70 0 -9 0 1.30 11.10 0 9 0 -1.10 10.00 -1 -9 0 -6.10 9.90 1 -9 0 8.80 11.20 1 9 0 5.80 11.20 -2 -9 0 26.10 13.00 2 9 0 14.20 12.30 -3 -9 0 -9.70 9.70 3 9 0 -8.70 11.60 -4 -9 0 111.39 19.30 4 9 0 58.79 18.50 -16 0 1 -2.20 12.30 -15 0 1 -3.80 10.00 -14 0 1 2.00 10.20 -13 0 1 -1.20 8.90 13 0 -1 1.10 6.20 -12 0 1 -3.10 8.40 12 0 -1 -3.70 5.10 -11 0 1 5.20 8.10 11 0 -1 -3.50 5.30 -10 0 1 -7.70 4.30 10 0 -1 -3.60 4.20 9 0 -1 -4.30 3.90 -9 0 1 -0.90 6.80 8 0 -1 -8.30 3.40 -8 0 1 15.80 7.40 -7 0 1 -6.80 5.20 7 0 -1 -6.10 3.10 -6 0 1 1.00 3.10 6 0 -1 -11.00 2.50 -6 0 1 -2.00 3.60 -6 0 1 -0.50 5.30 -5 0 1 1.20 3.70 -5 0 1 1.90 3.50 -5 0 1 8.90 5.70 -4 0 1 8.20 5.20 -4 0 1 2.00 3.40 -4 0 1 -3.60 3.20 -3 0 1 4.40 3.10 -3 0 1 1.00 4.50 -3 0 1 3.10 3.30 -2 0 1 2.10 2.30 2 0 -1 0.50 2.20 -2 0 1 0.50 2.10 2 0 -1 -3.60 2.50 2 0 -1 -0.10 2.50 -2 0 1 -1.70 3.00 1 0 -1 1.10 1.80 -1 0 1 -0.30 0.60 1 0 -1 0.20 1.50 -1 0 1 -0.20 0.70 1 0 -1 -0.90 1.20 -1 0 1 0.20 0.80 0 0 -1 0.00 0.10 0 0 -1 0.10 0.40 0 0 -1 0.00 0.50 0 0 1 -0.40 0.50 0 0 1 0.10 0.10 0 0 1 -0.10 0.10 -1 0 -1 -0.90 1.10 1 0 1 0.80 1.70 -1 0 -1 0.50 1.40 1 0 1 -0.10 0.90 -1 0 -1 0.90 1.30 1 0 1 -0.50 2.60 2 0 1 1.10 2.10 -2 0 -1 1.60 2.30 -2 0 -1 0.10 2.90 2 0 1 -0.50 1.70 3 0 1 -2.40 2.20 -3 0 -1 -0.30 4.90 4 0 1 -6.10 2.50 -4 0 -1 2.00 5.20 5 0 1 -2.90 2.80 -5 0 -1 -1.90 3.90 -6 0 -1 4.80 5.80 6 0 1 0.30 2.80 -7 0 -1 2.10 6.20 7 0 1 0.40 3.20 -8 0 -1 3.20 6.90 8 0 1 0.20 3.50 -9 0 -1 -3.30 5.10 9 0 1 -3.40 4.10 10 0 1 -1.10 4.10 -10 0 -1 -3.30 7.80 -11 0 -1 -9.70 7.20 11 0 1 1.60 4.80 -12 0 -1 -8.70 7.40 12 0 1 -2.90 5.20 -13 0 -1 -1.90 9.10 -14 0 -1 0.40 7.90 -15 0 -1 1.50 10.50 -16 -1 1 173.08 24.10 -16 1 1 134.09 22.10 -15 -1 1 18.10 12.70 -15 1 1 5.40 11.90 -14 -1 1 350.46 28.30 -14 1 1 396.36 29.30 14 1 -1 329.77 24.10 -13 -1 1 -11.60 8.50 13 1 -1 23.10 8.50 -13 1 1 7.00 10.40 -12 -1 1 615.34 36.00 12 1 -1 695.53 33.10 -12 1 1 633.44 36.80 11 -1 -1 152.78 13.50 -11 -1 1 132.99 17.60 11 1 -1 149.29 15.20 -11 1 1 206.78 21.20 -10 -1 1 544.95 30.10 10 -1 -1 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-2 -24 52.49 12.80 -1 -2 24 64.29 12.80 -1 2 24 40.50 12.00 -1 2 24 72.59 15.00 0 -2 24 14.10 8.90 0 -2 -24 6.70 10.10 0 2 24 20.80 11.70 1 -2 24 -22.40 7.00 -1 -2 -24 0.90 9.90 1 2 24 5.00 8.80 2 -2 24 34.90 12.40 -2 -2 -24 88.89 16.40 2 2 24 54.49 13.90 -3 -2 -24 9.30 11.10 3 2 24 3.00 10.90 4 2 24 2.70 12.90 9 -3 -24 324.87 25.30 -9 -3 24 249.38 26.10 -9 3 24 251.07 24.60 -9 3 24 280.27 34.30 -8 -3 24 16.70 11.50 8 -3 -24 38.00 11.90 -8 3 24 24.30 13.50 -8 3 24 7.70 11.20 -7 -3 24 35.80 13.20 7 -3 -24 50.69 13.40 -7 3 24 67.99 16.40 -7 3 24 69.89 14.00 6 -3 -24 14.30 11.40 -6 -3 24 18.50 10.30 -6 3 24 5.40 12.20 -6 3 24 21.70 11.40 5 -3 -24 470.55 31.40 -5 -3 24 493.85 30.90 -5 3 24 485.85 31.20 -5 3 24 544.45 34.10 4 -3 -24 211.08 22.70 -4 -3 24 199.68 21.10 -4 3 24 227.38 22.80 -4 3 24 189.98 22.60 -3 -3 24 57.89 12.50 3 -3 -24 41.40 14.10 -3 3 24 60.39 13.90 -3 3 24 34.10 12.60 2 -3 -24 64.89 14.60 -2 -3 24 29.50 10.90 -2 3 24 64.89 14.50 -2 3 24 35.40 12.70 -1 -3 24 263.37 23.30 1 -3 -24 274.77 26.00 -1 3 24 263.87 25.50 -1 3 24 307.57 27.20 0 -3 -24 485.55 31.30 0 3 24 409.36 29.80 -1 -3 -24 18.50 10.90 1 3 24 -8.40 9.30 -2 -3 -24 68.39 14.90 2 3 24 73.39 16.00 -7 -4 24 -0.90 10.40 7 -4 -24 6.60 10.40 -7 4 24 18.70 14.00 -7 4 24 -3.60 9.90 -6 -4 24 9.00 11.50 6 -4 -24 10.20 11.70 -6 4 24 17.70 12.20 -6 4 24 -7.30 9.50 5 -4 -24 47.60 14.40 -5 -4 24 44.50 13.70 -5 4 24 53.99 13.80 -5 4 24 30.10 14.70 4 -4 -24 2.40 11.40 -4 4 24 18.90 13.30 -4 4 24 18.10 11.40 3 -4 -24 13.80 11.50 -3 4 24 5.80 11.70 -3 4 24 -0.40 10.30 2 -4 -24 22.20 12.80 -2 4 24 13.10 10.70 -2 4 24 4.10 11.50 1 -4 -24 -12.40 9.70 -1 4 24 0.20 10.50 -1 4 24 2.60 9.80 0 -4 -24 -13.40 9.10 0 4 24 14.50 11.80 0 4 24 16.80 12.70 -10 0 25 -6.60 9.30 -10 0 25 -1.60 12.70 -9 0 25 -4.10 10.50 -9 0 25 -4.10 11.80 -8 0 25 -1.00 7.50 -8 0 25 11.20 12.50 -7 0 25 2.70 10.30 -7 0 25 -5.10 10.90 -6 0 25 -8.40 9.70 -6 0 25 7.50 9.50 5 0 -25 -6.70 9.20 -5 0 25 -5.80 8.70 -5 0 25 -4.60 10.80 4 0 -25 -1.30 8.00 -4 0 25 0.80 8.70 -4 0 25 4.30 10.50 -3 0 25 3.20 9.10 3 0 -25 14.90 10.00 2 0 -25 -7.30 8.50 -2 0 25 6.30 9.90 1 0 -25 4.10 9.10 -1 0 25 7.20 10.00 0 0 25 -6.90 8.90 0 0 -25 7.90 10.10 -1 0 -25 -2.90 10.70 1 0 25 3.80 9.30 2 0 25 1.30 10.80 3 0 25 -3.40 10.80 -10 -1 25 96.29 20.60 -10 1 25 88.69 22.10 -9 -1 25 53.59 17.50 -9 -1 25 85.09 16.40 -9 1 25 44.30 16.00 -9 1 25 88.09 17.30 -8 -1 25 130.69 21.20 -8 -1 25 115.39 18.50 -8 1 25 130.49 20.70 -8 1 25 111.29 18.20 -7 -1 25 218.08 26.10 7 -1 -25 182.78 32.00 -7 -1 25 185.88 22.00 -7 1 25 210.78 23.10 -7 1 25 208.18 24.60 6 -1 -25 106.69 15.30 -6 -1 25 62.09 15.60 -6 -1 25 78.29 15.80 -6 1 25 86.69 16.00 -6 1 25 85.39 16.90 -5 -1 25 197.48 21.60 5 -1 -25 194.28 19.70 -5 1 25 176.38 21.00 -5 1 25 136.69 20.10 4 -1 -25 47.50 11.90 -4 -1 25 33.10 12.20 -4 1 25 42.60 13.00 -4 1 25 9.10 8.20 -3 -1 25 207.08 22.00 3 -1 -25 182.58 20.10 -3 1 25 211.08 22.80 -3 1 25 162.78 20.50 2 -1 -25 32.60 11.20 -2 -1 25 12.30 9.70 2 1 -25 38.00 12.40 -2 1 25 0.50 8.80 -1 -1 25 124.59 17.50 1 -1 -25 158.08 19.90 -1 1 25 132.89 18.30 1 1 -25 137.89 18.20 0 -1 -25 4.00 10.60 0 -1 25 9.50 9.70 0 1 25 -4.00 9.70 -1 -1 -25 21.70 12.30 1 -1 25 34.00 11.70 1 1 25 29.00 11.90 2 -1 25 -3.80 9.50 -2 -1 -25 -2.80 10.10 2 1 25 -4.10 10.40 -3 -1 -25 -5.40 10.60 3 -1 25 -6.60 9.60 3 1 25 -3.60 10.40 -9 -2 25 7.20 11.40 -9 -2 25 4.70 13.40 -9 2 25 3.90 10.90 -9 2 25 -4.40 12.30 -8 -2 25 172.38 21.90 8 -2 -25 200.78 21.60 -8 -2 25 127.79 21.50 -8 2 25 166.58 21.00 -8 2 25 210.88 25.70 -7 -2 25 76.99 16.30 7 -2 -25 110.19 16.50 -7 -2 25 100.29 27.80 -7 2 25 93.29 18.30 -7 2 25 119.79 17.90 -6 -2 25 24.30 11.80 6 -2 -25 7.40 10.20 -6 2 25 23.20 12.30 -6 2 25 30.50 11.40 -5 -2 25 15.00 10.90 5 -2 -25 32.20 12.40 -5 2 25 38.10 13.70 -5 2 25 25.00 11.20 4 -2 -25 32.20 11.80 -4 -2 25 18.60 11.00 -4 2 25 21.20 11.20 -4 2 25 28.00 12.90 -3 -2 25 150.48 18.80 3 -2 -25 152.38 19.50 -3 2 25 133.89 18.90 -3 2 25 161.88 21.00 2 -2 -25 43.90 12.50 -2 -2 25 60.69 13.50 -2 2 25 56.29 13.30 -2 2 25 72.59 13.80 -1 -2 25 18.60 10.50 1 -2 -25 14.10 11.30 -1 2 25 18.70 9.90 0 -2 -25 11.10 11.80 0 -2 25 4.80 9.70 0 2 25 16.10 11.00 1 -2 25 16.70 10.10 -1 -2 -25 41.50 13.90 1 2 25 2.90 10.60 -2 -2 -25 76.19 16.10 2 2 25 91.89 17.00 -7 -3 25 95.99 16.50 7 -3 -25 75.99 15.50 -7 3 25 89.79 16.20 -7 3 25 48.50 15.70 -6 -3 25 25.90 11.90 6 -3 -25 16.80 12.40 -6 3 25 51.29 14.00 -6 3 25 28.90 14.80 5 -3 -25 -9.60 9.80 -5 -3 25 9.30 11.50 -5 3 25 -7.70 11.20 -5 3 25 6.50 10.50 4 -3 -25 201.18 23.30 -4 -3 25 198.38 22.20 -4 3 25 214.88 23.90 -4 3 25 223.98 23.60 3 -3 -25 114.79 18.20 -3 -3 25 151.48 19.30 -3 3 25 129.89 19.60 -3 3 25 153.38 19.50 -2 -3 25 29.90 12.40 2 -3 -25 10.30 12.00 -2 3 25 9.70 10.20 -2 3 25 11.70 11.10 1 -3 -25 45.40 13.80 -1 3 25 9.20 11.60 -1 3 25 14.70 11.50 0 -3 -25 65.99 15.30 0 3 25 76.29 15.30 -1 -3 -25 58.59 18.50 1 3 25 110.99 21.20 -4 4 25 30.70 13.80 -4 4 25 50.79 14.70 -3 4 25 100.39 18.40 -3 4 25 131.89 19.30 -8 0 26 248.38 26.10 -8 0 26 316.77 31.20 -7 0 26 313.27 30.00 -7 0 26 190.38 23.00 -6 0 26 78.69 15.50 -6 0 26 91.89 18.40 -5 0 26 24.40 12.20 -5 0 26 -6.30 9.00 4 0 -26 30.50 10.90 -4 0 26 29.10 12.30 -3 0 26 396.66 28.50 -2 0 26 361.36 27.50 2 0 -26 387.66 27.30 -1 0 26 12.00 10.30 1 0 -26 0.80 11.00 0 0 -26 55.29 14.40 0 0 26 47.50 13.60 -1 0 -26 243.98 25.70 1 0 26 347.37 27.10 -8 -1 26 -2.60 10.60 -8 -1 26 0.20 12.70 -8 1 26 -2.20 12.30 -8 1 26 3.20 10.00 -7 -1 26 -20.60 10.00 -7 -1 26 24.50 15.10 -7 1 26 -5.40 9.50 -7 1 26 -6.90 11.10 6 -1 -26 -12.00 9.60 -6 -1 26 -15.10 9.20 -6 1 26 9.50 9.90 -6 1 26 1.40 12.50 -5 -1 26 -4.60 10.00 5 -1 -26 -3.60 9.90 -5 1 26 -16.90 9.30 -5 1 26 9.90 12.30 4 -1 -26 20.70 10.20 -4 -1 26 -3.50 9.10 -4 1 26 14.40 10.00 -4 1 26 13.10 11.50 3 -1 -26 4.90 10.60 -3 -1 26 -1.60 9.00 -3 1 26 -8.50 9.50 2 -1 -26 1.00 10.50 -2 -1 26 -1.10 9.10 -2 1 26 19.80 10.70 2 1 -26 -4.40 9.30 1 -1 -26 13.60 10.80 -1 -1 26 -6.30 8.90 -1 1 26 5.50 10.00 0 -1 -26 19.90 11.90 0 -1 26 -0.90 10.10 0 1 26 22.30 11.60 1 -1 26 32.00 11.80 -1 -1 -26 18.30 12.80 1 1 26 12.70 11.50 -7 -2 26 94.19 17.00 7 -2 -26 91.29 16.70 -7 2 26 85.99 15.80 -7 2 26 79.09 18.10 -6 -2 26 71.09 15.60 6 -2 -26 37.40 14.10 -6 2 26 45.10 13.70 -6 2 26 66.59 15.30 5 -2 -26 10.40 9.90 -5 -2 26 8.30 10.40 -5 2 26 6.50 12.00 -5 2 26 9.60 10.20 -4 -2 26 7.70 10.90 4 -2 -26 -5.80 9.30 -4 2 26 9.80 12.60 -4 2 26 11.80 9.90 -3 -2 26 198.58 21.80 3 -2 -26 214.28 23.40 -3 2 26 221.48 23.90 -3 2 26 275.57 26.90 -2 -2 26 299.17 26.20 2 -2 -26 332.97 26.70 -2 2 26 289.17 27.60 -1 -2 26 -1.90 10.90 1 -2 -26 11.80 10.80 -1 2 26 13.20 10.90 0 -2 -26 92.79 17.30 0 -2 26 47.50 12.70 0 2 26 40.20 12.90 5 -3 -26 -10.40 9.60 -5 -3 26 -4.60 9.80 -5 3 26 -4.60 12.10 -5 3 26 9.30 12.80 4 -3 -26 12.10 11.10 -4 -3 26 -8.70 9.80 -4 3 26 0.60 10.70 -4 3 26 2.30 11.80 3 -3 -26 1.20 10.90 -3 -3 26 4.80 11.00 -3 3 26 33.80 12.90 -3 3 26 4.00 10.90 2 -3 -26 -12.80 9.60 -2 3 26 -15.60 10.30 -7 0 27 -8.40 13.40 -6 0 27 8.30 18.10 -6 0 27 1.40 10.30 -5 0 27 -13.10 9.20 -4 0 27 -15.50 9.00 -3 0 27 7.50 9.70 3 0 -27 5.20 10.70 2 0 -27 12.90 10.70 -2 0 27 11.70 10.70 1 0 -27 -0.70 10.90 -1 0 27 -16.00 9.90 0 0 27 12.90 13.10 0 0 -27 0.40 11.50 -6 -1 27 107.19 18.80 -6 1 27 87.09 16.70 -6 1 27 70.79 17.20 5 -1 -27 48.80 12.60 -5 -1 27 57.79 14.80 -5 1 27 38.70 13.30 -5 1 27 46.20 15.40 4 -1 -27 125.89 18.10 -4 -1 27 131.99 18.40 -4 1 27 135.89 19.60 -3 -1 27 67.69 14.70 3 -1 -27 63.59 15.10 -3 1 27 95.19 16.40 -2 -1 27 42.20 14.10 2 -1 -27 50.69 13.70 -2 1 27 63.59 14.80 -1 -1 27 0.80 10.50 1 -1 -27 23.70 12.80 -1 1 27 6.90 12.80 -4 -2 27 66.99 15.30 4 -2 -27 54.59 14.10 -4 2 27 42.20 15.20 3 -2 -27 256.67 25.00 -3 -2 27 286.97 26.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 21394 _shelx_res_file ; TITL final_a.res in P2(1)/c final_a.res created by SHELXL-2018/3 at 13:16:54 on 15-Feb-2023 REM Old TITL final in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.066, Rweak 0.001, Alpha 0.016 REM 0.449 for 201 systematic absences, Orientation as input REM Formula found by SHELXT: Cd9 N2 O18 CELL 0.71073 9.9442 5.6173 16.6136 90.000 102.737 90.000 ZERR 2 0.0004 0.0002 0.0007 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC CD N O TE UNIT 10 4 36 8 TEMP 26.740 omit 1 0 0 L.S. 10 BOND acta LIST 6 FMAP 2 PLAN 20 WGHT 0.023200 FVAR 0.18530 TE1 4 0.257787 0.521564 0.017526 11.00000 0.01106 0.00940 = 0.01050 -0.00003 0.00232 0.00022 TE2 4 0.780856 0.415730 0.281676 11.00000 0.01209 0.00921 = 0.01048 -0.00012 0.00330 0.00040 CD1 1 0.002018 0.427177 0.155554 11.00000 0.01571 0.01295 = 0.01570 -0.00525 0.00435 -0.00266 CD2 1 0.211724 0.449825 0.369448 11.00000 0.02103 0.00881 = 0.01172 0.00000 0.00505 0.00022 CD3 1 0.000000 0.000000 0.000000 10.50000 0.02104 0.01277 = 0.01182 -0.00284 0.00839 -0.00376 O1 3 0.076079 0.041430 0.138409 11.00000 0.02199 0.01361 = 0.01162 0.00200 0.00206 0.00612 O2 3 0.119513 0.672279 0.257464 11.00000 0.01518 0.01276 = 0.01000 0.00116 0.00267 -0.00369 O3 3 0.135930 0.210372 0.462346 11.00000 0.01661 0.00950 = 0.01516 0.00379 0.00406 0.00431 O4 3 0.185470 0.114473 0.301898 11.00000 0.02513 0.01591 = 0.02143 -0.00888 0.00875 -0.00268 O5 3 0.187587 0.567866 0.110381 11.00000 0.02221 0.02000 = 0.01405 -0.00415 0.00759 -0.00420 O6 3 0.368227 0.060358 0.083241 11.00000 0.01718 0.05933 = 0.05379 0.02448 0.00807 0.00390 O7 3 0.450045 0.349334 0.413922 11.00000 0.04055 0.03870 = 0.07512 -0.00057 0.00286 -0.01000 O8 3 0.571988 0.208873 0.127103 11.00000 0.03589 0.06479 = 0.05844 -0.01633 -0.00303 -0.01402 O9 3 0.842928 0.236934 0.048363 11.00000 0.01649 0.00845 = 0.01584 0.00062 0.00228 0.00165 N1 2 0.494870 0.039223 0.099686 11.00000 0.02249 0.04176 = 0.02361 0.00848 0.00510 -0.00422 HKLF 4 REM final_a.res in P2(1)/c REM wR2 = 0.060532, GooF = S = 0.98650, Restrained GooF = 0.98650 for all data REM R1 = 0.030375 for 3381 Fo > 4sig(Fo) and 0.049650 for all 4388 data REM 133 parameters refined using 0 restraints END WGHT 0.0231 0.0000 REM Highest difference peak 1.555, deepest hole -2.370, 1-sigma level 0.393 Q1 1 0.5762 0.1338 0.1692 11.00000 0.05 1.55 Q2 1 0.0927 0.2679 0.5312 11.00000 0.05 1.26 Q3 1 0.8628 0.1705 0.0761 11.00000 0.05 1.22 Q4 1 0.2470 0.1580 0.3532 11.00000 0.05 1.19 Q5 1 0.1794 0.6576 0.2470 11.00000 0.05 1.19 Q6 1 0.1162 0.5743 0.3526 11.00000 0.05 1.18 Q7 1 0.0414 0.0281 0.1776 11.00000 0.05 1.18 Q8 1 0.1594 0.1301 0.4923 11.00000 0.05 1.18 Q9 1 0.3778 0.3469 0.0626 11.00000 0.05 1.18 Q10 1 0.4426 0.4647 0.1461 11.00000 0.05 1.15 Q11 1 0.5438 0.3249 0.1887 11.00000 0.05 1.11 Q12 1 0.3416 0.5946 0.0221 11.00000 0.05 1.10 Q13 1 0.2954 0.2954 0.4160 11.00000 0.05 1.09 Q14 1 0.4634 0.1876 0.1803 11.00000 0.05 1.09 Q15 1 0.7446 0.4017 0.2204 11.00000 0.05 1.09 Q16 1 0.5764 0.1837 0.1024 11.00000 0.05 1.08 Q17 1 0.0782 0.3600 0.1760 11.00000 0.05 1.08 Q18 1 0.9467 0.1939 0.1025 11.00000 0.05 1.08 Q19 1 0.3841 0.1397 0.1745 11.00000 0.05 1.08 Q20 1 0.2962 0.6589 0.1761 11.00000 0.05 1.07 ; _shelx_res_checksum 58942 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 _atom_site_disorder_assembly _atom_site_disorder_group Cd Cd1 0.00202(3) 0.42718(5) 0.15555(2) 0.01465(6) Uani d 1 . . Cd Cd2 0.21172(3) 0.44982(4) 0.36945(2) 0.01363(6) Uani d 1 . . Cd Cd3 0.000000 0.000000 0.000000 0.01447(8) Uani d 1 . . Te Te1 0.25779(3) 0.52156(4) 0.01753(2) 0.01033(5) Uani d 1 . . Te Te2 0.78086(3) 0.41573(4) 0.28168(2) 0.01047(5) Uani d 1 . . N N1 0.4949(5) 0.0392(8) 0.0997(2) 0.0293(9) Uani d 1 . . O O1 0.0761(3) 0.0414(5) 0.13841(16) 0.0160(6) Uani d 1 . . O O2 0.1195(3) 0.6723(5) 0.25746(15) 0.0127(5) Uani d 1 . . O O3 0.1359(3) 0.2104(4) 0.46235(16) 0.0137(5) Uani d 1 . . O O4 0.1855(3) 0.1145(5) 0.30190(18) 0.0203(6) Uani d 1 . . O O5 0.1876(3) 0.5679(5) 0.11038(17) 0.0182(6) Uani d 1 . . O O6 0.3682(4) 0.0604(8) 0.0832(3) 0.0434(10) Uani d 1 . . O O7 0.4500(5) 0.3493(8) 0.4139(3) 0.0530(12) Uani d 1 . . O O8 0.5720(5) 0.2089(9) 0.1271(3) 0.0551(12) Uani d 1 . . O O9 0.8429(3) 0.2369(4) 0.04836(16) 0.0138(5) 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 0.01571(14) 0.01295(11) 0.01570(12) -0.00266(10) 0.00435(10) -0.00525(9) Cd2 0.02103(15) 0.00881(10) 0.01172(11) 0.00022(10) 0.00505(10) 0.00000(8) Cd3 0.0210(2) 0.01277(15) 0.01182(16) -0.00376(15) 0.00839(15) -0.00284(13) Te1 0.01106(11) 0.00940(9) 0.01050(10) 0.00022(8) 0.00232(8) -0.00003(7) Te2 0.01209(12) 0.00921(9) 0.01048(10) 0.00040(8) 0.00330(8) -0.00012(7) N1 0.022(2) 0.042(2) 0.0236(19) -0.0042(19) 0.0051(16) 0.0085(17) O1 0.0220(16) 0.0136(12) 0.0116(12) 0.0061(11) 0.0021(11) 0.0020(9) O2 0.0152(14) 0.0128(11) 0.0100(11) -0.0037(10) 0.0027(10) 0.0012(9) O3 0.0166(15) 0.0095(11) 0.0152(12) 0.0043(10) 0.0041(11) 0.0038(9) O4 0.0251(17) 0.0159(13) 0.0214(14) -0.0027(12) 0.0088(12) -0.0089(11) O5 0.0222(16) 0.0200(13) 0.0141(12) -0.0042(12) 0.0076(12) -0.0041(10) O6 0.0172(19) 0.059(3) 0.054(2) 0.0039(18) 0.0081(17) 0.024(2) O7 0.041(3) 0.039(2) 0.075(3) -0.010(2) 0.003(2) -0.001(2) O8 0.036(3) 0.065(3) 0.058(3) -0.014(2) -0.003(2) -0.016(2) O9 0.0165(15) 0.0084(11) 0.0158(12) 0.0016(10) 0.0023(11) 0.0006(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' Te Te -0.5308 1.6751 '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 O5 Cd1 O2 . . 73.58(9) ? O5 Cd1 O1 . . 88.94(10) ? O2 Cd1 O1 . . 121.76(10) ? O5 Cd1 O9 . 1_455 111.40(10) ? O2 Cd1 O9 . 1_455 167.59(10) ? O1 Cd1 O9 . 1_455 70.34(10) ? O5 Cd1 O4 . 2 133.48(10) ? O2 Cd1 O4 . 2 79.64(10) ? O1 Cd1 O4 . 2 137.57(10) ? O9 Cd1 O4 1_455 2 89.17(10) ? O5 Cd1 O2 . 2_545 155.39(10) ? O2 Cd1 O2 . 2_545 98.53(6) ? O1 Cd1 O2 . 2_545 75.29(9) ? O9 Cd1 O2 1_455 2_545 81.33(9) ? O4 Cd1 O2 2 2_545 64.87(9) ? O4 Cd2 O9 . 2_655 155.85(11) ? O4 Cd2 O2 . . 94.20(10) ? O9 Cd2 O2 2_655 . 89.70(9) ? O4 Cd2 O3 . . 79.63(10) ? O9 Cd2 O3 2_655 . 81.57(9) ? O2 Cd2 O3 . . 138.01(10) ? O4 Cd2 O7 . . 87.31(14) ? O9 Cd2 O7 2_655 . 109.67(13) ? O2 Cd2 O7 . . 125.43(13) ? O3 Cd2 O7 . . 95.97(13) ? O4 Cd2 O8 . 2_655 120.16(14) ? O9 Cd2 O8 2_655 2_655 83.95(13) ? O2 Cd2 O8 . 2_655 83.78(12) ? O3 Cd2 O8 . 2_655 135.16(12) ? O7 Cd2 O8 . 2_655 50.43(14) ? O1 Cd3 O1 . 3 180.0 ? O1 Cd3 O3 . 4_565 96.84(10) ? O1 Cd3 O3 3 4_565 83.16(10) ? O1 Cd3 O3 . 2_545 83.16(10) ? O1 Cd3 O3 3 2_545 96.84(10) ? O3 Cd3 O3 4_565 2_545 180.00(15) ? O1 Cd3 O9 . 3_655 108.03(10) ? O1 Cd3 O9 3 3_655 71.97(10) ? O3 Cd3 O9 4_565 3_655 80.23(9) ? O3 Cd3 O9 2_545 3_655 99.77(9) ? O1 Cd3 O9 . 1_455 71.97(10) ? O1 Cd3 O9 3 1_455 108.03(10) ? O3 Cd3 O9 4_565 1_455 99.77(9) ? O3 Cd3 O9 2_545 1_455 80.23(9) ? O9 Cd3 O9 3_655 1_455 180.00(16) ? O5 Te1 O3 . 4_565 100.59(12) ? O5 Te1 O9 . 3_665 97.66(12) ? O3 Te1 O9 4_565 3_665 90.73(12) ? O1 Te2 O4 2_655 2_655 93.99(13) ? O1 Te2 O2 2_655 2_645 98.29(12) ? O4 Te2 O2 2_655 2_645 89.04(12) ? Te2 O1 Cd3 2_645 . 135.81(14) ? Te2 O1 Cd1 2_645 . 118.66(13) ? Cd3 O1 Cd1 . . 100.13(10) ? Te2 O2 Cd2 2_655 . 122.40(13) ? Te2 O2 Cd1 2_655 . 113.69(11) ? Cd2 O2 Cd1 . . 108.91(11) ? Te2 O2 Cd1 2_655 2 98.06(11) ? Cd2 O2 Cd1 . 2 90.05(8) ? Cd1 O2 Cd1 . 2 122.22(12) ? Te1 O3 Cd3 4_566 2 135.82(13) ? Te1 O3 Cd2 4_566 . 117.59(13) ? Cd3 O3 Cd2 2 . 93.93(9) ? Te2 O4 Cd2 2_645 . 151.47(17) ? Te2 O4 Cd1 2_645 2_545 103.71(13) ? Cd2 O4 Cd1 . 2_545 104.00(11) ? Te1 O5 Cd1 . . 135.10(15) ? N1 O7 Cd2 2_655 . 100.8(3) ? N1 O8 Cd2 . 2_645 91.1(3) ? Te1 O9 Cd2 3_665 2_645 134.23(15) ? Te1 O9 Cd3 3_665 1_655 121.47(12) ? Cd2 O9 Cd3 2_645 1_655 94.00(9) ? Te1 O9 Cd1 3_665 1_655 107.10(11) ? Cd2 O9 Cd1 2_645 1_655 94.47(9) ? Cd3 O9 Cd1 1_655 1_655 97.48(10) ? O6 N1 O7 . 2_645 120.8(5) ? O6 N1 O8 . . 121.6(5) ? O7 N1 O8 2_645 . 117.6(5) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 O5 . 2.281(3) y Cd1 O2 . 2.292(3) y Cd1 O1 . 2.326(3) y Cd1 O9 1_455 2.361(3) y Cd1 O4 2 2.380(3) y Cd1 O2 2_545 2.524(3) y Cd1 O3 2 2.658(3) y Cd2 O4 . 2.179(3) y Cd2 O9 2_655 2.256(3) y Cd2 O2 . 2.261(3) y Cd2 O3 . 2.296(3) y Cd2 O7 . 2.389(5) y Cd2 O8 2_655 2.587(5) y Cd3 O1 . 2.269(3) y Cd3 O1 3 2.269(3) y Cd3 O3 4_565 2.289(3) y Cd3 O3 2_545 2.289(3) y Cd3 O9 3_655 2.326(3) y Cd3 O9 1_455 2.326(3) y Te1 O5 . 1.847(3) y Te1 O3 4_565 1.875(3) y Te1 O9 3_665 1.886(3) y Te2 O1 2_655 1.858(3) y Te2 O4 2_655 1.869(3) y Te2 O2 2_645 1.886(3) y N1 O6 . 1.234(5) y N1 O7 2_645 1.242(6) y N1 O8 . 1.245(6) y