#------------------------------------------------------------------------------ #$Date: 2019-11-07 22:39:14 +0200 (Thu, 07 Nov 2019) $ #$Revision: 223831 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/97/7049720.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7049720 loop_ _publ_author_name 'Zhu, Li-Na' 'Deng, Zhao-Peng' 'Ng, Seik Weng' 'Huo, Li-Hua' 'Gao, Shan' _publ_section_title ; Cd(ii) coordination polymers constructed from bis(pyridyl) ligands with an asymmetric spacer in chelating mode and diverse organic dicarboxylates: syntheses, structural evolutions and properties. ; _journal_issue 22 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 7589 _journal_page_last 7601 _journal_paper_doi 10.1039/c9dt00840c _journal_volume 48 _journal_year 2019 _chemical_formula_moiety 'Cd (C15 H20 N4) (C8 H4 O4), (C H4 O)' _chemical_formula_sum 'C24 H28 Cd N4 O5' _chemical_formula_weight 564.90 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-04-01 deposited with the CCDC. 2019-04-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.5103(11) _cell_length_b 18.4362(11) _cell_length_c 12.6751(9) _cell_measurement_reflns_used 897 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 21.5010 _cell_measurement_theta_min 3.8260 _cell_volume 2456.1(3) _computing_cell_refinement ; CrysAlis Pro (Agilent, 2013) ; _computing_data_collection ; CrysAlis Pro (Agilent, 2013) ; _computing_data_reduction ; CrysAlis Pro (Agilent, 2013) ; _computing_molecular_graphics '(K. Brandenburg, Diamond 3.1, 2009)' _computing_publication_material '(K. Brandenburg, Diamond 3.1, 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean 16.1954 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.874 _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.1196 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.874 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 7264 _diffrn_reflns_point_group_measured_fraction_full 0.869 _diffrn_reflns_point_group_measured_fraction_max 0.711 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.071 _diffrn_reflns_theta_min 3.214 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.931 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.70822 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis Pro (Agilent, 2013) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.528 _exptl_crystal_description prism _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.140 _refine_diff_density_max 1.052 _refine_diff_density_min -0.718 _refine_diff_density_rms 0.104 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.18(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 309 _refine_ls_number_reflns 5131 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.1435 _refine_ls_R_factor_gt 0.0747 _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^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1484 _refine_ls_wR_factor_ref 0.1861 _reflns_Friedel_coverage 0.563 _reflns_Friedel_fraction_full 0.730 _reflns_Friedel_fraction_max 0.535 _reflns_number_gt 2812 _reflns_number_total 5131 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00840c2.cif _cod_data_source_block d10055 _cod_depositor_comments 'Adding full bibliography for 7049708--7049720.cif.' _cod_database_code 7049720 _shelx_shelxl_version_number 2018/3 _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 0.843 _shelx_estimated_absorpt_t_max 0.881 _shelx_res_file ; TITL Pna21 d10055.res created by SHELXL-2018/3 at 10:33:22 on 28-Mar-2019 CELL 0.71073 10.5103 18.4362 12.6751 90 90 90 ZERR 4 0.0011 0.0011 0.0009 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,Z SFAC C H N O Cd UNIT 96 112 16 20 4 ACTA L.S. 10 FMAP 2 PLAN -1 TWIN SIZE 0.19 0.16 0.14 TEMP 22 WGHT 0.069600 BASF 0.17609 FVAR 2.57578 CD1 5 0.376705 0.516226 1.013813 11.00000 0.05225 0.03988 = 0.04212 0.00789 0.00297 0.00355 O1 4 0.351367 0.419391 1.123428 11.00000 0.07872 0.05676 = 0.06220 0.02508 0.01679 -0.01227 O2 4 0.193886 0.379812 1.023835 11.00000 0.08329 0.10607 = 0.09220 0.07367 -0.01282 -0.02198 O3 4 0.154413 0.193076 1.528637 11.00000 0.15160 0.07607 = 0.05265 0.01944 0.00739 -0.02821 O4 4 0.073454 0.115232 1.410976 11.00000 0.07554 0.02980 = 0.06688 0.01594 0.01559 -0.00753 O5 4 -0.039876 0.358837 0.943294 11.00000 0.10765 0.13822 = 0.10081 0.02632 -0.02772 0.00038 AFIX 3 H5O 2 0.033384 0.365407 0.967984 11.00000 -1.50000 AFIX 0 N1 3 0.502506 0.563232 1.408228 11.00000 0.09088 0.05035 = 0.02946 -0.00349 0.00214 0.01525 N2 3 0.217254 0.568976 1.122842 11.00000 0.06470 0.07754 = 0.03215 -0.01090 0.00074 0.02049 AFIX 13 0.8800 H2B 2 0.233684 0.615705 1.118988 11.00000 -1.20000 AFIX 0 N3 3 0.184692 0.523016 0.905767 11.00000 0.05564 0.05260 = 0.04757 -0.00599 0.01319 0.00488 AFIX 13 0.8800 H3 2 0.150784 0.479494 0.910493 11.00000 -1.20000 AFIX 0 N4 3 0.435569 0.454519 0.613227 11.00000 0.05400 0.05563 = 0.05394 -0.01351 0.00493 0.00153 C1 1 0.524020 0.635765 1.411106 11.00000 0.09800 0.04889 = 0.06624 -0.00050 -0.03025 0.00078 AFIX 43 H1 2 0.593116 0.653586 1.448906 11.00000 -1.20000 AFIX 0 C2 1 0.447041 0.682263 1.360185 11.00000 0.14663 0.04231 = 0.09614 -0.00354 -0.04290 0.00767 AFIX 43 H2A 2 0.461281 0.731889 1.366003 11.00000 -1.20000 AFIX 0 C3 1 0.348559 0.657811 1.300233 11.00000 0.13074 0.04914 = 0.06420 -0.00603 -0.01905 0.01128 AFIX 43 H3A 2 0.298983 0.690639 1.262637 11.00000 -1.20000 AFIX 0 C4 1 0.321548 0.584022 1.294813 11.00000 0.07907 0.05767 = 0.02824 -0.00192 0.00591 0.01922 C5 1 0.405654 0.539992 1.353333 11.00000 0.07705 0.04118 = 0.03830 0.00346 -0.00554 0.00030 AFIX 43 H5 2 0.390856 0.490260 1.352749 11.00000 -1.20000 AFIX 0 C6 1 0.208036 0.555492 1.239226 11.00000 0.07791 0.05572 = 0.02473 -0.00160 0.00128 0.01371 AFIX 23 H6A 2 0.132236 0.578808 1.266719 11.00000 -1.20000 H6B 2 0.200687 0.503793 1.252061 11.00000 -1.20000 AFIX 0 C7 1 0.093595 0.562883 1.074483 11.00000 0.05271 0.14876 = 0.03274 -0.00893 -0.00063 -0.00060 AFIX 23 H7A 2 0.038726 0.600335 1.103100 11.00000 -1.20000 H7B 2 0.057079 0.516313 1.093227 11.00000 -1.20000 AFIX 0 C8 1 0.095344 0.569518 0.957267 11.00000 0.06279 0.19807 = 0.07309 -0.00757 -0.01884 0.08212 AFIX 13 H8 2 0.122209 0.619287 0.941736 11.00000 -1.20000 AFIX 0 C9 1 -0.039796 0.564131 0.923744 11.00000 0.13639 0.26015 = 0.08928 -0.00822 -0.01273 0.09996 AFIX 33 H9A 2 -0.090187 0.597771 0.963698 11.00000 -1.50000 H9B 2 -0.046432 0.575424 0.850013 11.00000 -1.50000 H9C 2 -0.070081 0.515716 0.935863 11.00000 -1.50000 AFIX 0 C10 1 0.195682 0.535719 0.795342 11.00000 0.06491 0.07273 = 0.04660 0.00728 0.01115 0.00097 AFIX 23 H10A 2 0.236497 0.582479 0.786115 11.00000 -1.20000 H10B 2 0.110221 0.540036 0.767143 11.00000 -1.20000 AFIX 0 C11 1 0.263360 0.483959 0.730594 11.00000 0.06691 0.04759 = 0.04243 -0.00181 -0.01722 -0.00462 C12 1 0.372774 0.501513 0.674273 11.00000 0.04537 0.05362 = 0.03734 -0.00568 -0.00130 -0.00809 AFIX 43 H12 2 0.403925 0.548595 0.679419 11.00000 -1.20000 AFIX 0 C13 1 0.218279 0.414945 0.724815 11.00000 0.05548 0.07762 = 0.07944 -0.00210 0.01865 0.00017 AFIX 43 H13 2 0.143220 0.401850 0.758682 11.00000 -1.20000 AFIX 0 C14 1 0.287372 0.364547 0.666964 11.00000 0.11009 0.04332 = 0.12636 -0.01912 0.04356 -0.03119 AFIX 43 H14 2 0.262276 0.316176 0.666357 11.00000 -1.20000 AFIX 0 C15 1 0.389257 0.385126 0.612428 11.00000 0.08702 0.03936 = 0.08027 -0.00745 0.02503 0.00329 AFIX 43 H15 2 0.431155 0.350634 0.571693 11.00000 -1.20000 AFIX 0 C16 1 0.257412 0.380655 1.107059 11.00000 0.07058 0.05589 = 0.06007 0.00892 0.01648 0.00888 C17 1 0.222303 0.323992 1.190405 11.00000 0.05546 0.03492 = 0.04711 0.00830 0.01326 0.00523 C18 1 0.274822 0.330575 1.288061 11.00000 0.07075 0.02245 = 0.08019 0.01690 0.01337 -0.00397 AFIX 43 H18 2 0.333605 0.367228 1.300920 11.00000 -1.20000 AFIX 0 C19 1 0.242405 0.284192 1.367161 11.00000 0.08526 0.05177 = 0.04686 0.00659 -0.00299 -0.00645 AFIX 43 H19 2 0.278752 0.289510 1.433609 11.00000 -1.20000 AFIX 0 C20 1 0.153893 0.228086 1.348748 11.00000 0.06870 0.03025 = 0.06141 0.00710 0.02034 0.00253 C21 1 0.103350 0.219920 1.248252 11.00000 0.07193 0.04198 = 0.07789 0.01779 -0.01292 0.00135 AFIX 43 H21 2 0.049197 0.181579 1.232219 11.00000 -1.20000 AFIX 0 C22 1 0.136368 0.270881 1.172603 11.00000 0.06904 0.06137 = 0.04649 0.01190 0.00153 0.00522 AFIX 43 H22 2 0.097665 0.268395 1.106722 11.00000 -1.20000 AFIX 0 C23 1 0.127266 0.176277 1.434745 11.00000 0.06776 0.05352 = 0.06481 0.02752 0.02029 0.01554 C24 1 -0.129968 0.353508 1.030573 11.00000 0.09873 0.25898 = 0.16492 -0.01809 0.01873 -0.01569 AFIX 137 H24A 2 -0.085958 0.338315 1.093153 11.00000 -1.50000 H24B 2 -0.194697 0.318708 1.013443 11.00000 -1.50000 H24C 2 -0.168508 0.399996 1.042531 11.00000 -1.50000 AFIX 0 HKLF 4 REM Pna21 REM wR2 = 0.1861, GooF = S = 1.022, Restrained GooF = 1.022 for all data REM R1 = 0.0747 for 2812 Fo > 4sig(Fo) and 0.1435 for all 5131 data REM 309 parameters refined using 1 restraints END WGHT 0.0692 0.0000 REM Highest difference peak 1.052, deepest hole -0.718, 1-sigma level 0.104 Q1 1 0.3796 0.5175 1.1028 11.00000 0.05 1.05 ; _shelx_res_checksum 33095 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Cd1 Cd 0.37671(9) 0.51623(5) 1.01381(18) 0.0448(3) Uani 1 1 d . . O1 O 0.3514(13) 0.4194(6) 1.1234(9) 0.066(3) Uani 1 1 d . . O2 O 0.1939(12) 0.3798(7) 1.0238(15) 0.094(5) Uani 1 1 d . . O3 O 0.1544(15) 0.1931(7) 1.5286(13) 0.093(5) Uani 1 1 d . . O4 O 0.0735(11) 0.1152(5) 1.4110(8) 0.057(3) Uani 1 1 d . . O5 O -0.0399(17) 0.3588(10) 0.9433(12) 0.116(6) Uani 1 1 d . . H5O H 0.033384 0.365407 0.967984 0.173 Uiso 1 1 d R U N1 N 0.5025(15) 0.5632(7) 1.4082(9) 0.057(4) Uani 1 1 d . . N2 N 0.2173(13) 0.5690(9) 1.1228(9) 0.058(4) Uani 1 1 d . . H2B H 0.233684 0.615705 1.118988 0.070 Uiso 1 1 calc R U N3 N 0.1847(14) 0.5230(8) 0.9058(11) 0.052(3) Uani 1 1 d . . H3 H 0.150784 0.479494 0.910493 0.062 Uiso 1 1 calc R U N4 N 0.4356(13) 0.4545(8) 0.6132(10) 0.055(3) Uani 1 1 d . . C1 C 0.524(2) 0.6358(9) 1.4111(14) 0.071(6) Uani 1 1 d . . H1 H 0.593116 0.653586 1.448906 0.085 Uiso 1 1 calc R U C2 C 0.447(2) 0.6823(11) 1.3602(18) 0.095(7) Uani 1 1 d . . H2A H 0.461281 0.731889 1.366003 0.114 Uiso 1 1 calc R U C3 C 0.349(2) 0.6578(10) 1.3002(14) 0.081(7) Uani 1 1 d . . H3A H 0.298983 0.690639 1.262637 0.098 Uiso 1 1 calc R U C4 C 0.3215(18) 0.5840(9) 1.2948(11) 0.055(4) Uani 1 1 d . . C5 C 0.4057(18) 0.5400(10) 1.3533(14) 0.052(5) Uani 1 1 d . . H5 H 0.390856 0.490260 1.352749 0.063 Uiso 1 1 calc R U C6 C 0.208(2) 0.5555(10) 1.2392(13) 0.053(5) Uani 1 1 d . . H6A H 0.132236 0.578808 1.266719 0.063 Uiso 1 1 calc R U H6B H 0.200687 0.503793 1.252061 0.063 Uiso 1 1 calc R U C7 C 0.094(2) 0.5629(19) 1.0745(14) 0.078(9) Uani 1 1 d . . H7A H 0.038726 0.600335 1.103100 0.094 Uiso 1 1 calc R U H7B H 0.057079 0.516313 1.093227 0.094 Uiso 1 1 calc R U C8 C 0.095(3) 0.570(2) 0.957(2) 0.111(13) Uani 1 1 d . . H8 H 0.122209 0.619287 0.941736 0.134 Uiso 1 1 calc R U C9 C -0.040(3) 0.564(2) 0.9237(19) 0.162(15) Uani 1 1 d . . H9A H -0.090187 0.597771 0.963698 0.243 Uiso 1 1 calc R U H9B H -0.046432 0.575424 0.850013 0.243 Uiso 1 1 calc R U H9C H -0.070081 0.515716 0.935863 0.243 Uiso 1 1 calc R U C10 C 0.196(2) 0.5357(12) 0.7953(15) 0.061(6) Uani 1 1 d . . H10A H 0.236497 0.582479 0.786115 0.074 Uiso 1 1 calc R U H10B H 0.110221 0.540036 0.767143 0.074 Uiso 1 1 calc R U C11 C 0.2634(17) 0.4840(9) 0.7306(12) 0.052(4) Uani 1 1 d . . C12 C 0.3728(16) 0.5015(10) 0.6743(14) 0.045(4) Uani 1 1 d . . H12 H 0.403925 0.548595 0.679419 0.055 Uiso 1 1 calc R U C13 C 0.2183(18) 0.4149(11) 0.7248(14) 0.071(5) Uani 1 1 d . . H13 H 0.143220 0.401850 0.758682 0.085 Uiso 1 1 calc R U C14 C 0.287(2) 0.3645(11) 0.6670(19) 0.093(8) Uani 1 1 d . . H14 H 0.262276 0.316176 0.666357 0.112 Uiso 1 1 calc R U C15 C 0.389(2) 0.3851(9) 0.6124(15) 0.069(5) Uani 1 1 d . . H15 H 0.431155 0.350634 0.571693 0.083 Uiso 1 1 calc R U C16 C 0.257(2) 0.3807(10) 1.1071(15) 0.062(5) Uani 1 1 d . . C17 C 0.2223(16) 0.3240(8) 1.1904(12) 0.046(4) Uani 1 1 d . . C18 C 0.2748(17) 0.3306(8) 1.2881(15) 0.058(5) Uani 1 1 d . . H18 H 0.333605 0.367228 1.300920 0.069 Uiso 1 1 calc R U C19 C 0.2424(17) 0.2842(9) 1.3672(13) 0.061(5) Uani 1 1 d . . H19 H 0.278752 0.289510 1.433609 0.074 Uiso 1 1 calc R U C20 C 0.1539(16) 0.2281(8) 1.3487(13) 0.053(4) Uani 1 1 d . . C21 C 0.1034(16) 0.2199(9) 1.2483(14) 0.064(5) Uani 1 1 d . . H21 H 0.049197 0.181579 1.232219 0.077 Uiso 1 1 calc R U C22 C 0.1364(17) 0.2709(10) 1.1726(12) 0.059(4) Uani 1 1 d . . H22 H 0.097665 0.268395 1.106722 0.071 Uiso 1 1 calc R U C23 C 0.1273(17) 0.1763(10) 1.4347(14) 0.062(5) Uani 1 1 d . . C24 C -0.130(3) 0.354(2) 1.031(4) 0.174(14) Uani 1 1 d . . H24A H -0.085958 0.338315 1.093153 0.261 Uiso 1 1 calc R U H24B H -0.194697 0.318708 1.013443 0.261 Uiso 1 1 calc R U H24C H -0.168508 0.399996 1.042531 0.261 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0523(5) 0.0399(5) 0.0421(4) 0.0079(9) 0.0030(8) 0.0036(5) O1 0.079(9) 0.057(7) 0.062(7) 0.025(6) 0.017(7) -0.012(7) O2 0.083(8) 0.106(10) 0.092(9) 0.074(11) -0.013(11) -0.022(8) O3 0.152(13) 0.076(8) 0.053(10) 0.019(9) 0.007(9) -0.028(8) O4 0.076(8) 0.030(6) 0.067(7) 0.016(5) 0.016(6) -0.008(6) O5 0.108(14) 0.138(16) 0.101(12) 0.026(11) -0.028(10) 0.000(13) N1 0.091(12) 0.050(9) 0.029(6) -0.003(6) 0.002(7) 0.015(8) N2 0.065(10) 0.078(10) 0.032(7) -0.011(8) 0.001(7) 0.020(9) N3 0.056(9) 0.053(8) 0.048(7) -0.006(8) 0.013(6) 0.005(8) N4 0.054(8) 0.056(8) 0.054(8) -0.014(8) 0.005(7) 0.002(8) C1 0.098(16) 0.049(11) 0.066(11) 0.000(10) -0.030(11) 0.001(11) C2 0.15(2) 0.042(11) 0.096(15) -0.004(11) -0.043(16) 0.008(14) C3 0.13(2) 0.049(11) 0.064(12) -0.006(10) -0.019(12) 0.011(13) C4 0.079(12) 0.058(11) 0.028(7) -0.002(8) 0.006(8) 0.019(10) C5 0.077(13) 0.041(9) 0.038(9) 0.003(9) -0.006(9) 0.000(9) C6 0.078(15) 0.056(11) 0.025(8) -0.002(8) 0.001(9) 0.014(11) C7 0.053(15) 0.15(3) 0.033(11) -0.009(14) -0.001(10) -0.001(17) C8 0.063(18) 0.20(3) 0.073(16) -0.008(19) -0.019(13) 0.08(2) C9 0.14(3) 0.26(4) 0.089(18) -0.01(2) -0.013(18) 0.10(3) C10 0.065(14) 0.073(14) 0.047(11) 0.007(10) 0.011(10) 0.001(11) C11 0.067(11) 0.048(9) 0.042(8) -0.002(8) -0.017(8) -0.005(9) C12 0.045(10) 0.054(11) 0.037(8) -0.006(8) -0.001(7) -0.008(8) C13 0.055(12) 0.078(13) 0.079(13) -0.002(12) 0.019(10) 0.000(11) C14 0.110(19) 0.043(11) 0.126(19) -0.019(12) 0.044(16) -0.031(12) C15 0.087(15) 0.039(9) 0.080(12) -0.007(9) 0.025(11) 0.003(10) C16 0.071(13) 0.056(11) 0.060(12) 0.009(10) 0.016(10) 0.009(10) C17 0.055(10) 0.035(8) 0.047(9) 0.008(7) 0.013(7) 0.005(8) C18 0.071(12) 0.022(8) 0.080(12) 0.017(8) 0.013(10) -0.004(8) C19 0.085(13) 0.052(10) 0.047(9) 0.007(9) -0.003(9) -0.006(10) C20 0.069(12) 0.030(8) 0.061(10) 0.007(8) 0.020(9) 0.003(8) C21 0.072(13) 0.042(9) 0.078(12) 0.018(10) -0.013(10) 0.001(9) C22 0.069(12) 0.061(11) 0.046(9) 0.012(8) 0.002(9) 0.005(11) C23 0.068(12) 0.054(11) 0.065(11) 0.028(10) 0.020(10) 0.016(10) C24 0.10(2) 0.26(4) 0.16(3) -0.02(4) 0.02(3) -0.02(2) 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' 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' Cd Cd -0.8075 1.2024 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Cd1 O4 173.2(5) . 3_554 O1 Cd1 N1 85.5(4) . 2_664 O4 Cd1 N1 92.8(4) 3_554 2_664 O1 Cd1 N2 83.3(5) . . O4 Cd1 N2 99.5(5) 3_554 . N1 Cd1 N2 164.5(6) 2_664 . O1 Cd1 N4 87.3(5) . 2_665 O4 Cd1 N4 86.1(4) 3_554 2_665 N1 Cd1 N4 89.7(5) 2_664 2_665 N2 Cd1 N4 100.5(5) . 2_665 O1 Cd1 N3 106.6(5) . . O4 Cd1 N3 80.2(4) 3_554 . N1 Cd1 N3 99.1(5) 2_664 . N2 Cd1 N3 73.9(4) . . N4 Cd1 N3 164.0(5) 2_665 . C16 O1 Cd1 116.3(12) . . C23 O4 Cd1 117.2(10) . 3_545 C5 N1 C1 117.9(16) . . C5 N1 Cd1 121.3(12) . 2_665 C1 N1 Cd1 120.5(12) . 2_665 C7 N2 C6 110.3(15) . . C7 N2 Cd1 110.9(12) . . C6 N2 Cd1 123.3(12) . . C10 N3 C8 113.8(19) . . C10 N3 Cd1 119.5(13) . . C8 N3 Cd1 108.5(14) . . C12 N4 C15 115.8(15) . . C12 N4 Cd1 124.3(12) . 2_664 C15 N4 Cd1 119.9(11) . 2_664 C2 C1 N1 121.0(18) . . C1 C2 C3 121.0(19) . . C2 C3 C4 120.4(19) . . C3 C4 C5 114.1(18) . . C3 C4 C6 122.3(17) . . C5 C4 C6 123.4(17) . . N1 C5 C4 125.5(17) . . C4 C6 N2 110.9(16) . . N2 C7 C8 114(2) . . N3 C8 C9 117(3) . . N3 C8 C7 114(3) . . C9 C8 C7 106(3) . . N3 C10 C11 119.3(18) . . C13 C11 C12 118.5(16) . . C13 C11 C10 118.5(19) . . C12 C11 C10 123.0(17) . . N4 C12 C11 123.7(16) . . C11 C13 C14 118.2(17) . . C15 C14 C13 120.3(18) . . C14 C15 N4 123.3(17) . . O1 C16 O2 125.2(17) . . O1 C16 C17 118.1(17) . . O2 C16 C17 116.5(18) . . C22 C17 C18 119.2(14) . . C22 C17 C16 122.7(15) . . C18 C17 C16 118.0(16) . . C17 C18 C19 120.8(17) . . C18 C19 C20 120.3(16) . . C21 C20 C19 118.9(14) . . C21 C20 C23 122.3(16) . . C19 C20 C23 118.5(16) . . C22 C21 C20 117.7(16) . . C17 C22 C21 122.9(15) . . O3 C23 O4 122.1(15) . . O3 C23 C20 119.6(18) . . O4 C23 C20 118.3(16) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 O1 2.278(11) . Cd1 O4 2.303(10) 3_554 Cd1 N1 2.356(13) 2_664 Cd1 N2 2.380(13) . Cd1 N4 2.402(14) 2_665 Cd1 N3 2.442(15) . O1 C16 1.24(2) . O2 C16 1.25(2) . O3 C23 1.26(2) . O4 C23 1.30(2) . O5 C24 1.46(4) . N1 C5 1.31(2) . N1 C1 1.36(2) . N2 C7 1.44(2) . N2 C6 1.50(2) . N3 C10 1.42(2) . N3 C8 1.43(3) . N4 C12 1.34(2) . N4 C15 1.37(2) . C1 C2 1.34(2) . C2 C3 1.36(3) . C3 C4 1.39(2) . C4 C5 1.41(2) . C4 C6 1.48(3) . C7 C8 1.49(2) . C8 C9 1.49(4) . C10 C11 1.45(3) . C11 C13 1.36(2) . C11 C12 1.39(2) . C13 C14 1.39(2) . C14 C15 1.33(3) . C16 C17 1.53(2) . C17 C22 1.35(2) . C17 C18 1.36(2) . C18 C19 1.36(2) . C19 C20 1.41(2) . C20 C21 1.39(2) . C20 C23 1.48(2) . C21 C22 1.39(2) .