#------------------------------------------------------------------------------ #$Date: 2020-05-30 04:29:44 +0300 (Sat, 30 May 2020) $ #$Revision: 252468 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240590.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_7240590 loop_ _publ_author_name 'Baruah, Jubaraj Bikash' 'Singh, Munendra Pal' _publ_section_title ; Photophysical Properties of Ag, Zn, Cd having N-(4-Pyridylmethyl)-1,8-naphthalimide Complexes: Influences of \p-Stacking and C-H···O Interactions ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00555J _journal_year 2020 _chemical_formula_sum 'C54 H42 Cd N4 O12' _chemical_formula_weight 1051.31 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-12-30 deposited with the CCDC. 2020-05-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.451(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.5973(5) _cell_length_b 17.7923(12) _cell_length_c 17.7217(12) _cell_measurement_reflns_used 7822 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 23.10 _cell_measurement_theta_min 2.29 _cell_volume 2393.3(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.952 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_unetI/netI 0.0266 _diffrn_reflns_Laue_measured_fraction_full 0.952 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 21979 _diffrn_reflns_point_group_measured_fraction_full 0.952 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_theta_full 25.050 _diffrn_reflns_theta_max 25.050 _diffrn_reflns_theta_min 1.623 _exptl_absorpt_coefficient_mu 0.526 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.459 _exptl_crystal_description block _exptl_crystal_F_000 1076 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.470 _refine_diff_density_min -0.227 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 315 _refine_ls_number_reflns 4020 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0439 _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^)+(0.0635P)^2^+1.2447P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1166 _refine_ls_wR_factor_ref 0.1257 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2905 _reflns_number_total 4020 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00555j2.cif _cod_data_source_block complex3 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7240590 _shelx_shelxl_version_number 2014/7 _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_res_file ; 1.res created by SHELXL-2014/7 TITL 1 in P2(1)/n CELL 0.71073 7.5973 17.7923 17.7217 90 92.451 90 ZERR 2 0.0005 0.0012 0.0012 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Cd UNIT 108 84 8 24 2 OMIT 0 50.1 L.S. 20 ACTA BOND FMAP 2 PLAN 1 DANG 1.854402 0.02 C27 H6a DANG 2.895936 0.02 Cd1 H6a DFIX 0.85 0.01 O6 H6A DFIX 0.90 0.02 O6 H6A TEMP 23 WGHT 0.063548 1.244669 FVAR 0.37622 AFIX 66 C20 1 -0.340868 0.158857 0.356762 11.00000 0.06252 0.05928 = 0.06446 -0.00042 -0.00175 0.01092 C21 1 -0.334792 0.205998 0.294381 11.00000 0.09087 0.11356 = 0.07132 0.01229 0.01774 0.03221 AFIX 43 H21 2 -0.233024 0.208647 0.267144 11.00000 -1.20000 AFIX 65 C22 1 -0.480818 0.249178 0.272710 11.00000 0.13914 0.10471 = 0.06617 0.01955 -0.00374 0.04546 AFIX 43 H22 2 -0.476752 0.280718 0.230973 11.00000 -1.20000 AFIX 65 C23 1 -0.632921 0.245218 0.313419 11.00000 0.06769 0.08819 = 0.10843 -0.00168 -0.01784 0.01925 C24 1 -0.639000 0.198078 0.375800 11.00000 0.07490 0.10676 = 0.16465 0.04275 0.02200 0.02047 AFIX 43 H24 2 -0.740767 0.195429 0.403036 11.00000 -1.20000 AFIX 65 C25 1 -0.492975 0.154897 0.397472 11.00000 0.07260 0.09920 = 0.13098 0.04493 0.01978 0.01829 AFIX 43 H25 2 -0.497041 0.123358 0.439209 11.00000 -1.20000 AFIX 0 CD1 5 0.000000 0.000000 0.500000 10.50000 0.06110 0.04968 = 0.07526 0.00495 -0.00412 -0.00163 C3 1 0.333217 0.452947 0.438519 11.00000 0.05776 0.05125 = 0.07829 -0.01087 -0.00690 -0.00365 C13 1 0.577964 0.344329 0.501498 11.00000 0.05997 0.05825 = 0.09410 -0.01164 -0.00980 0.00058 C1 1 0.380000 0.319117 0.605301 11.00000 0.07867 0.06092 = 0.08166 -0.00094 -0.00674 -0.00727 AFIX 23 H1A 2 0.309956 0.351082 0.636666 11.00000 -1.20000 H1B 2 0.489573 0.308026 0.633184 11.00000 -1.20000 AFIX 0 C8 1 0.491826 0.439844 0.402769 11.00000 0.06056 0.06023 = 0.07129 -0.01403 0.00307 -0.00839 C9 1 0.615226 0.386741 0.432215 11.00000 0.05565 0.06936 = 0.08715 -0.02421 0.00553 -0.00390 C7 1 0.527573 0.480669 0.336497 11.00000 0.07148 0.07447 = 0.07903 -0.01953 0.00568 -0.01320 C2 1 0.293017 0.411546 0.508264 11.00000 0.06541 0.04849 = 0.08224 -0.00749 0.00265 -0.00291 C5 1 0.249666 0.544962 0.344857 11.00000 0.09305 0.07008 = 0.09193 0.00652 -0.01358 -0.00056 AFIX 43 H5 2 0.169037 0.580278 0.325937 11.00000 -1.20000 AFIX 0 C10 1 0.770016 0.375608 0.396841 11.00000 0.07654 0.10213 = 0.10339 -0.01841 0.00958 0.00810 AFIX 43 H10 2 0.851665 0.341010 0.416348 11.00000 -1.20000 AFIX 0 C4 1 0.213509 0.504385 0.409516 11.00000 0.06762 0.06393 = 0.08669 -0.00233 -0.00154 -0.00188 AFIX 43 H4 2 0.108064 0.512095 0.433163 11.00000 -1.20000 AFIX 0 C6 1 0.401815 0.533295 0.309283 11.00000 0.09888 0.08125 = 0.07618 -0.00082 -0.00394 -0.01979 AFIX 43 H6 2 0.423581 0.560658 0.265953 11.00000 -1.20000 AFIX 0 C11 1 0.805930 0.416115 0.331379 11.00000 0.07788 0.12915 = 0.11468 -0.03422 0.03122 -0.00385 AFIX 43 H11 2 0.911296 0.408168 0.307745 11.00000 -1.20000 AFIX 0 C12 1 0.687387 0.467142 0.302066 11.00000 0.09781 0.10845 = 0.08601 -0.01659 0.01696 -0.02015 AFIX 43 H12 2 0.713071 0.493386 0.258506 11.00000 -1.20000 AFIX 0 C19 1 -0.186287 0.110387 0.381395 11.00000 0.06763 0.06576 = 0.06695 -0.00596 0.00228 0.00750 C15 1 0.106815 0.245457 0.566008 11.00000 0.06718 0.05395 = 0.09017 0.00050 -0.00017 0.00382 AFIX 43 H15 2 0.043808 0.290166 0.561572 11.00000 -1.20000 AFIX 0 C14 1 0.281526 0.246567 0.589294 11.00000 0.06615 0.05364 = 0.07119 0.00127 -0.00642 -0.00137 C17 1 0.273657 0.113385 0.579819 11.00000 0.07466 0.05239 = 0.12839 0.00246 -0.03195 0.00409 AFIX 43 H17 2 0.332621 0.067895 0.586401 11.00000 -1.20000 AFIX 0 C16 1 0.024899 0.177990 0.549213 11.00000 0.05547 0.06059 = 0.08859 -0.00150 -0.00805 0.00057 AFIX 43 H16 2 -0.093687 0.178486 0.533851 11.00000 -1.20000 AFIX 0 C18 1 0.362680 0.178711 0.597345 11.00000 0.06889 0.06669 = 0.11766 0.00342 -0.02617 -0.00029 AFIX 43 H18 2 0.479689 0.176527 0.614903 11.00000 -1.20000 AFIX 0 C26 1 -0.796975 0.288275 0.292264 11.00000 0.12190 0.12630 = 0.16241 0.01547 -0.02909 0.03048 AFIX 43 H26 2 -0.891519 0.283400 0.323549 11.00000 -1.20000 AFIX 0 O1 4 0.158650 0.420407 0.541420 11.00000 0.07152 0.07164 = 0.11291 0.00784 0.02624 0.00904 O4 4 -0.209609 0.067115 0.435613 11.00000 0.06785 0.06504 = 0.09465 0.01555 -0.00929 0.00515 O2 4 0.677276 0.297066 0.528996 11.00000 0.07316 0.08116 = 0.13495 0.00121 -0.00832 0.01509 O6 4 0.193407 0.024207 0.406062 11.00000 0.07440 0.10476 = 0.10344 0.02472 0.02352 0.01778 O3 4 -0.046521 0.117915 0.348006 11.00000 0.07935 0.12446 = 0.09749 0.02025 0.02248 0.03675 O5 4 -0.815175 0.325830 0.241918 11.00000 0.18664 0.19560 = 0.15594 0.04416 -0.04591 0.06967 N2 3 0.419055 0.359815 0.535257 11.00000 0.06029 0.05229 = 0.07779 -0.00270 -0.00288 -0.00162 N1 3 0.107715 0.112356 0.553987 11.00000 0.06718 0.05308 = 0.09284 0.00462 -0.01376 -0.00196 C27 1 0.281242 -0.028239 0.366488 11.00000 0.14645 0.13766 = 0.13778 0.02675 0.04120 0.07786 AFIX 137 H27A 2 0.199465 -0.054721 0.333354 11.00000 -1.50000 H27B 2 0.338101 -0.063121 0.400921 11.00000 -1.50000 H27C 2 0.368192 -0.003912 0.337243 11.00000 -1.50000 AFIX 0 H6A 2 0.174463 0.062696 0.376147 11.00000 0.33967 HKLF 4 REM 1 in P2(1)/n REM R1 = 0.0439 for 2905 Fo > 4sig(Fo) and 0.0658 for all 4020 data REM 315 parameters refined using 4 restraints END WGHT 0.0704 0.5788 REM Highest difference peak 0.470, deepest hole -0.227, 1-sigma level 0.057 Q1 1 0.1132 0.0010 0.4662 11.00000 0.05 0.47 ; _shelx_res_checksum 80642 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C20 C -0.3409(3) 0.15886(15) 0.35676(15) 0.0622(9) Uani 1 1 d G . . . . C21 C -0.3348(4) 0.20600(18) 0.29438(15) 0.0915(14) Uani 1 1 d G . . . . H21 H -0.2330 0.2086 0.2671 0.110 Uiso 1 1 calc R U . . . C22 C -0.4808(5) 0.24918(17) 0.27271(14) 0.1036(17) Uani 1 1 d G . . . . H22 H -0.4768 0.2807 0.2310 0.124 Uiso 1 1 calc R U . . . C23 C -0.6329(4) 0.24522(18) 0.3134(2) 0.0887(13) Uani 1 1 d G . . . . C24 C -0.6390(3) 0.1981(2) 0.3758(2) 0.1150(19) Uani 1 1 d G . . . . H24 H -0.7408 0.1954 0.4030 0.138 Uiso 1 1 calc R U . . . C25 C -0.4930(4) 0.15490(17) 0.39747(16) 0.1005(16) Uani 1 1 d G . . . . H25 H -0.4970 0.1234 0.4392 0.121 Uiso 1 1 calc R U . . . Cd1 Cd 0.0000 0.0000 0.5000 0.06222(18) Uani 1 2 d DS . P . . C3 C 0.3332(5) 0.4529(2) 0.4385(2) 0.0627(10) Uani 1 1 d . . . . . C13 C 0.5780(6) 0.3443(2) 0.5015(3) 0.0711(11) Uani 1 1 d . . . . . C1 C 0.3800(6) 0.3191(2) 0.6053(2) 0.0740(11) Uani 1 1 d . . . . . H1A H 0.3100 0.3511 0.6367 0.089 Uiso 1 1 calc R U . . . H1B H 0.4896 0.3080 0.6332 0.089 Uiso 1 1 calc R U . . . C8 C 0.4918(5) 0.4398(2) 0.4028(2) 0.0640(10) Uani 1 1 d . . . . . C9 C 0.6152(5) 0.3867(2) 0.4322(2) 0.0707(11) Uani 1 1 d . . . . . C7 C 0.5276(6) 0.4807(2) 0.3365(3) 0.0749(12) Uani 1 1 d . . . . . C2 C 0.2930(6) 0.4115(2) 0.5083(2) 0.0654(10) Uani 1 1 d . . . . . C5 C 0.2497(7) 0.5450(3) 0.3449(3) 0.0855(13) Uani 1 1 d . . . . . H5 H 0.1690 0.5803 0.3259 0.103 Uiso 1 1 calc R U . . . C10 C 0.7700(6) 0.3756(3) 0.3968(3) 0.0939(14) Uani 1 1 d . . . . . H10 H 0.8517 0.3410 0.4163 0.113 Uiso 1 1 calc R U . . . C4 C 0.2135(6) 0.5044(2) 0.4095(3) 0.0729(11) Uani 1 1 d . . . . . H4 H 0.1081 0.5121 0.4332 0.087 Uiso 1 1 calc R U . . . C6 C 0.4018(7) 0.5333(3) 0.3093(3) 0.0857(13) Uani 1 1 d . . . . . H6 H 0.4236 0.5607 0.2660 0.103 Uiso 1 1 calc R U . . . C11 C 0.8059(7) 0.4161(4) 0.3314(3) 0.1065(17) Uani 1 1 d . . . . . H11 H 0.9113 0.4082 0.3077 0.128 Uiso 1 1 calc R U . . . C12 C 0.6874(8) 0.4671(4) 0.3021(3) 0.0971(15) Uani 1 1 d . . . . . H12 H 0.7131 0.4934 0.2585 0.116 Uiso 1 1 calc R U . . . C19 C -0.1863(6) 0.1104(2) 0.3814(2) 0.0668(10) Uani 1 1 d . . . . . C15 C 0.1068(5) 0.2455(2) 0.5660(2) 0.0705(11) Uani 1 1 d . . . . . H15 H 0.0438 0.2902 0.5616 0.085 Uiso 1 1 calc R U . . . C14 C 0.2815(5) 0.2466(2) 0.5893(2) 0.0639(10) Uani 1 1 d . . . . . C17 C 0.2737(6) 0.1134(2) 0.5798(3) 0.0862(14) Uani 1 1 d . . . . . H17 H 0.3326 0.0679 0.5864 0.103 Uiso 1 1 calc R U . . . C16 C 0.0249(5) 0.1780(2) 0.5492(2) 0.0685(10) Uani 1 1 d . . . . . H16 H -0.0937 0.1785 0.5339 0.082 Uiso 1 1 calc R U . . . C18 C 0.3627(6) 0.1787(2) 0.5973(3) 0.0853(13) Uani 1 1 d . . . . . H18 H 0.4797 0.1765 0.6149 0.102 Uiso 1 1 calc R U . . . C26 C -0.7970(9) 0.2883(4) 0.2923(4) 0.138(2) Uani 1 1 d . . . . . H26 H -0.8915 0.2834 0.3235 0.165 Uiso 1 1 calc R U . . . O1 O 0.1586(4) 0.42041(16) 0.54142(18) 0.0847(8) Uani 1 1 d . . . . . O4 O -0.2096(4) 0.06712(15) 0.43561(17) 0.0762(8) Uani 1 1 d . . . . . O2 O 0.6773(4) 0.29707(18) 0.5290(2) 0.0968(10) Uani 1 1 d . . . . . O6 O 0.1934(4) 0.0242(2) 0.4061(2) 0.0936(10) Uani 1 1 d D . . . . O3 O -0.0465(4) 0.1179(2) 0.34801(18) 0.0999(10) Uani 1 1 d . . . . . O5 O -0.8152(7) 0.3258(3) 0.2419(3) 0.181(2) Uani 1 1 d . . . . . N2 N 0.4191(4) 0.35982(17) 0.53526(18) 0.0636(8) Uani 1 1 d . . . . . N1 N 0.1077(5) 0.11236(17) 0.55399(19) 0.0715(9) Uani 1 1 d . . . . . C27 C 0.2812(9) -0.0282(4) 0.3665(4) 0.140(3) Uani 1 1 d D . . . . H27A H 0.1995 -0.0547 0.3334 0.209 Uiso 1 1 calc R U . . . H27B H 0.3381 -0.0631 0.4009 0.209 Uiso 1 1 calc R U . . . H27C H 0.3682 -0.0039 0.3372 0.209 Uiso 1 1 calc R U . . . H6A H 0.174(7) 0.063(2) 0.376(2) 0.34(6) Uiso 1 1 d D . . . . 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 C20 0.063(3) 0.059(2) 0.064(2) -0.0004(18) -0.0018(19) 0.0109(19) C21 0.091(3) 0.114(4) 0.071(3) 0.012(2) 0.018(2) 0.032(3) C22 0.139(5) 0.105(4) 0.066(3) 0.020(2) -0.004(3) 0.045(3) C23 0.068(3) 0.088(3) 0.108(4) -0.002(3) -0.018(3) 0.019(3) C24 0.075(3) 0.107(4) 0.165(5) 0.043(4) 0.022(3) 0.020(3) C25 0.073(3) 0.099(4) 0.131(4) 0.045(3) 0.020(3) 0.018(3) Cd1 0.0611(3) 0.0497(2) 0.0753(3) 0.00495(18) -0.0041(2) -0.00163(18) C3 0.058(2) 0.051(2) 0.078(2) -0.0109(18) -0.007(2) -0.0036(18) C13 0.060(3) 0.058(2) 0.094(3) -0.012(2) -0.010(2) 0.001(2) C1 0.079(3) 0.061(2) 0.082(3) -0.001(2) -0.007(2) -0.007(2) C8 0.061(3) 0.060(2) 0.071(2) -0.0140(19) 0.003(2) -0.008(2) C9 0.056(3) 0.069(3) 0.087(3) -0.024(2) 0.006(2) -0.004(2) C7 0.071(3) 0.074(3) 0.079(3) -0.020(2) 0.006(2) -0.013(2) C2 0.065(3) 0.048(2) 0.082(3) -0.0075(19) 0.003(2) -0.003(2) C5 0.093(4) 0.070(3) 0.092(3) 0.007(2) -0.014(3) -0.001(3) C10 0.077(3) 0.102(4) 0.103(4) -0.018(3) 0.010(3) 0.008(3) C4 0.068(3) 0.064(3) 0.087(3) -0.002(2) -0.002(2) -0.002(2) C6 0.099(4) 0.081(3) 0.076(3) -0.001(2) -0.004(3) -0.020(3) C11 0.078(4) 0.129(5) 0.115(4) -0.034(4) 0.031(3) -0.004(3) C12 0.098(4) 0.108(4) 0.086(3) -0.017(3) 0.017(3) -0.020(3) C19 0.068(3) 0.066(2) 0.067(2) -0.006(2) 0.002(2) 0.007(2) C15 0.067(3) 0.054(2) 0.090(3) 0.0005(19) 0.000(2) 0.004(2) C14 0.066(3) 0.054(2) 0.071(2) 0.0013(17) -0.006(2) -0.0014(19) C17 0.075(3) 0.052(2) 0.128(4) 0.002(2) -0.032(3) 0.004(2) C16 0.055(2) 0.061(2) 0.089(3) -0.001(2) -0.008(2) 0.0006(19) C18 0.069(3) 0.067(3) 0.118(4) 0.003(2) -0.026(3) 0.000(2) C26 0.122(5) 0.126(5) 0.162(6) 0.015(5) -0.029(5) 0.030(4) O1 0.072(2) 0.0716(18) 0.113(2) 0.0078(16) 0.0262(18) 0.0090(15) O4 0.0679(18) 0.0650(17) 0.0947(19) 0.0155(15) -0.0093(15) 0.0051(14) O2 0.073(2) 0.081(2) 0.135(3) 0.0012(19) -0.0083(19) 0.0151(17) O6 0.074(2) 0.105(2) 0.103(2) 0.025(2) 0.0235(18) 0.0178(18) O3 0.079(2) 0.124(3) 0.097(2) 0.0202(19) 0.0225(18) 0.037(2) O5 0.187(5) 0.196(5) 0.156(4) 0.044(4) -0.046(4) 0.070(4) N2 0.060(2) 0.0523(18) 0.078(2) -0.0027(16) -0.0029(17) -0.0016(16) N1 0.067(2) 0.0531(19) 0.093(2) 0.0046(16) -0.0138(19) -0.0020(16) C27 0.146(6) 0.138(5) 0.138(5) 0.027(4) 0.041(5) 0.078(5) 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 _geom_angle_publ_flag C21 C20 C25 120.0 . . ? C21 C20 C19 121.6(2) . . ? C25 C20 C19 118.4(2) . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 C26 116.9(4) . . ? C22 C23 C26 123.1(4) . . ? C23 C24 C25 120.0 . . ? C24 C25 C20 120.0 . . ? O4 Cd1 O4 180.0 3_556 . ? O4 Cd1 O6 90.35(11) 3_556 . ? O4 Cd1 O6 89.65(11) . . ? O4 Cd1 O6 89.64(11) 3_556 3_556 ? O4 Cd1 O6 90.36(11) . 3_556 ? O6 Cd1 O6 180.00(19) . 3_556 ? O4 Cd1 N1 91.05(10) 3_556 . ? O4 Cd1 N1 88.95(10) . . ? O6 Cd1 N1 85.04(13) . . ? O6 Cd1 N1 94.96(13) 3_556 . ? O4 Cd1 N1 88.95(10) 3_556 3_556 ? O4 Cd1 N1 91.05(10) . 3_556 ? O6 Cd1 N1 94.96(13) . 3_556 ? O6 Cd1 N1 85.04(13) 3_556 3_556 ? N1 Cd1 N1 180.0 . 3_556 ? C4 C3 C8 120.6(4) . . ? C4 C3 C2 119.1(4) . . ? C8 C3 C2 120.3(4) . . ? O2 C13 N2 119.8(4) . . ? O2 C13 C9 123.2(4) . . ? N2 C13 C9 117.0(4) . . ? N2 C1 C14 112.1(3) . . ? C3 C8 C9 120.8(4) . . ? C3 C8 C7 119.2(4) . . ? C9 C8 C7 120.0(4) . . ? C10 C9 C8 119.7(5) . . ? C10 C9 C13 120.3(4) . . ? C8 C9 C13 120.0(4) . . ? C12 C7 C6 123.5(5) . . ? C12 C7 C8 118.2(5) . . ? C6 C7 C8 118.3(4) . . ? O1 C2 N2 120.0(4) . . ? O1 C2 C3 123.3(4) . . ? N2 C2 C3 116.8(4) . . ? C6 C5 C4 120.4(5) . . ? C9 C10 C11 120.3(5) . . ? C3 C4 C5 120.2(4) . . ? C5 C6 C7 121.5(5) . . ? C12 C11 C10 120.5(5) . . ? C11 C12 C7 121.2(5) . . ? O3 C19 O4 125.7(4) . . ? O3 C19 C20 118.1(4) . . ? O4 C19 C20 116.2(4) . . ? C14 C15 C16 119.9(4) . . ? C18 C14 C15 116.5(4) . . ? C18 C14 C1 121.3(4) . . ? C15 C14 C1 122.2(4) . . ? N1 C17 C18 122.9(4) . . ? N1 C16 C15 122.9(4) . . ? C14 C18 C17 120.7(4) . . ? O5 C26 C23 125.4(8) . . ? C19 O4 Cd1 126.4(3) . . ? C27 O6 Cd1 125.9(4) . . ? C13 N2 C2 125.1(4) . . ? C13 N2 C1 118.1(3) . . ? C2 N2 C1 116.8(3) . . ? C17 N1 C16 116.9(3) . . ? C17 N1 Cd1 117.6(3) . . ? C16 N1 Cd1 124.5(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C20 C21 1.3900 . ? C20 C25 1.3900 . ? C20 C19 1.507(4) . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C23 C26 1.497(7) . ? C24 C25 1.3900 . ? Cd1 O4 2.260(3) 3_556 ? Cd1 O4 2.260(3) . ? Cd1 O6 2.308(3) . ? Cd1 O6 2.308(3) 3_556 ? Cd1 N1 2.348(3) . ? Cd1 N1 2.348(3) 3_556 ? C3 C4 1.374(6) . ? C3 C8 1.405(5) . ? C3 C2 1.482(5) . ? C13 O2 1.218(5) . ? C13 N2 1.398(6) . ? C13 C9 1.479(6) . ? C1 N2 1.478(5) . ? C1 C14 1.513(5) . ? C8 C9 1.415(6) . ? C8 C7 1.417(6) . ? C9 C10 1.370(6) . ? C7 C12 1.403(7) . ? C7 C6 1.408(7) . ? C2 O1 1.210(4) . ? C2 N2 1.398(5) . ? C5 C6 1.356(6) . ? C5 C4 1.392(6) . ? C10 C11 1.402(7) . ? C11 C12 1.366(7) . ? C19 O3 1.245(5) . ? C19 O4 1.250(5) . ? C15 C14 1.373(5) . ? C15 C16 1.379(5) . ? C14 C18 1.360(5) . ? C17 N1 1.323(5) . ? C17 C18 1.374(6) . ? C16 N1 1.327(5) . ? C26 O5 1.119(7) . ? O6 C27 1.359(6) . ?