#------------------------------------------------------------------------------ #$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $ #$Revision: 252295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240574.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_7240574 loop_ _publ_author_name 'Liu, Qing' 'Tan, Jing-Yi' 'Zhang, Jian-Yong' 'Zhang, Na' 'Deng, Wei' _publ_section_title ; R-Substituent induced structural diversity, synergistic effect and highly selective luminescence sensing for Fe3+ detection by post-synthetically modified Cd-MOFs ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00476F _journal_year 2020 _chemical_formula_sum 'C20 H12 Cd N4 O4' _chemical_formula_weight 484.74 _space_group_crystal_system trigonal _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c :H' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-12-19 deposited with the CCDC. 2020-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 36 _cell_length_a 23.0883(6) _cell_length_b 23.0883(6) _cell_length_c 47.6538(17) _cell_measurement_reflns_used 5389 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.65 _cell_measurement_theta_min 3.413 _cell_volume 21999.5(11) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.841 _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 0.0760 _diffrn_reflns_av_unetI/netI 0.1044 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.841 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_number 17068 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.841 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.311 _diffrn_reflns_theta_min 2.828 _exptl_absorpt_coefficient_mu 0.921 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.317 _exptl_crystal_description block _exptl_crystal_F_000 8640 _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.120 _exptl_transmission_factor_max 0.788 _exptl_transmission_factor_min 0.729 _platon_squeeze_details ; ; _refine_diff_density_max 0.622 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.862 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 5653 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.862 _refine_ls_R_factor_all 0.1259 _refine_ls_R_factor_gt 0.0597 _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^)+(0.0560P)^2^+20.8871P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1317 _refine_ls_wR_factor_ref 0.1576 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2691 _reflns_number_total 5653 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00476f2.cif _cod_data_source_block 6 _cod_original_cell_volume 21999.5(14) _cod_database_code 7240574 _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_estimated_absorpt_t_min 0.809 _shelx_estimated_absorpt_t_max 0.898 _shelx_res_file ; s.res created by SHELXL-2014/7 TITL a in R3c New: R-3c CELL 0.71073 23.0883 23.0883 47.6538 90.000 90.000 120.000 ZERR 36 0.0006 0.0006 0.0017 0.000 0.000 0.000 LATT 3 SYMM - Y , X - Y , Z SYMM - X + Y , - X , Z SYMM Y , X , 0.50000 - Z SYMM - X , - X + Y , 0.50000 - Z SYMM X - Y , - Y , 0.50000 - Z SFAC C Cd N O H UNIT 720 36 144 144 432 L.S. 30 FMAP 2 PLAN -20 ACTA size 0.12 0.16 0.24 BOND $H CONF WGHT 0.056000 20.887053 FVAR 0.30645 CD1 2 0.327330 0.160966 0.123962 11.00000 0.04280 0.04639 = 0.04547 -0.00681 0.00175 0.02734 O1 4 0.370082 0.121041 0.087394 11.00000 0.09800 0.10641 = 0.04012 -0.02039 -0.01213 0.07906 O2 4 0.293029 0.144884 0.076666 11.00000 0.06128 0.07909 = 0.05252 -0.01076 0.00435 0.04632 O3 4 0.474585 0.053491 0.010063 11.00000 0.06478 0.06970 = 0.05504 0.01303 0.00412 0.04922 O4 4 0.446825 0.059707 -0.033308 11.00000 0.05896 0.06313 = 0.04499 -0.01165 0.00526 0.03981 N1 3 0.425236 0.264052 0.121803 11.00000 0.04605 0.05355 = 0.06257 0.00649 0.00237 0.02751 N2 3 0.236144 0.058024 0.133819 11.00000 0.04475 0.04873 = 0.06084 -0.00639 0.00249 0.02612 N3 3 0.608740 0.273266 0.120455 11.00000 0.04929 0.05655 = 0.07342 -0.00224 0.00318 0.03195 C17 1 0.121045 -0.060785 0.140925 11.00000 0.06187 0.04107 = 0.14022 0.00304 0.00293 0.02684 AFIX 43 H17A 5 0.081775 -0.101409 0.143362 11.00000 -1.20000 AFIX 0 C18 1 0.181680 -0.058753 0.139934 11.00000 0.05601 0.05594 = 0.16833 0.00355 -0.00996 0.03421 AFIX 43 H18A 5 0.184022 -0.097648 0.141687 11.00000 -1.20000 AFIX 0 C19 1 0.238162 0.001730 0.136318 11.00000 0.04159 0.05297 = 0.09192 -0.00471 -0.01345 0.02485 AFIX 43 H19A 5 0.279338 0.003646 0.135579 11.00000 -1.20000 AFIX 0 C12 1 0.479244 0.382160 0.117432 11.00000 0.05264 0.04273 = 0.13964 0.02165 0.02301 0.02839 AFIX 43 H12A 5 0.475644 0.420390 0.115868 11.00000 -1.20000 AFIX 0 C11 1 0.540210 0.386433 0.117717 11.00000 0.06164 0.05051 = 0.10968 -0.00038 0.01005 0.02458 AFIX 43 H11A 5 0.579182 0.427733 0.116385 11.00000 -1.20000 AFIX 0 C13 1 0.422978 0.319830 0.119515 11.00000 0.07131 0.05888 = 0.08197 0.00961 0.01257 0.04656 AFIX 43 H13A 5 0.381335 0.316944 0.119298 11.00000 -1.20000 AFIX 0 C16 1 0.118635 -0.002979 0.138321 11.00000 0.04364 0.03387 = 0.06759 -0.00584 -0.00962 0.01652 C15 1 0.177499 0.054094 0.135575 11.00000 0.04573 0.04432 = 0.05891 -0.00649 0.00005 0.02507 AFIX 43 H15A 5 0.176605 0.093893 0.134864 11.00000 -1.20000 AFIX 0 C1 1 0.333447 0.126130 0.069754 11.00000 0.04796 0.04442 = 0.04375 -0.00301 0.00644 0.02704 C10 1 0.543184 0.327830 0.120041 11.00000 0.04733 0.04806 = 0.05584 -0.00255 0.00162 0.02600 C9 1 0.484895 0.268469 0.122233 11.00000 0.05906 0.05047 = 0.05605 0.00742 0.00731 0.03352 AFIX 43 H9A 5 0.486919 0.229425 0.124107 11.00000 -1.20000 AFIX 0 C5 1 0.344120 0.080812 -0.015655 11.00000 0.07157 0.09839 = 0.04336 -0.02029 -0.00746 0.06415 AFIX 43 H5A 5 0.345955 0.071413 -0.034504 11.00000 -1.20000 AFIX 0 C8 1 0.440104 0.062977 -0.007414 11.00000 0.03747 0.02684 = 0.04326 -0.00030 0.00756 0.01210 C6 1 0.388932 0.080081 0.002818 11.00000 0.04593 0.04140 = 0.03086 0.00233 0.00554 0.02407 C7 1 0.384039 0.093799 0.030731 11.00000 0.04912 0.02415 = 0.03937 -0.00160 -0.00380 0.02031 AFIX 43 H7A 5 0.414152 0.093499 0.043610 11.00000 -1.20000 AFIX 0 N4 3 -0.001425 -0.059478 0.139434 11.00000 0.04902 0.04573 = 0.07666 -0.00273 0.00097 0.02527 C20 1 0.054513 -0.002304 0.139411 11.00000 0.05308 0.04201 = 0.06719 0.00259 -0.00618 0.02399 C2 1 0.335822 0.107889 0.039987 11.00000 0.04177 0.04525 = 0.03983 -0.00246 0.00597 0.02331 C4 1 0.295811 0.095499 -0.006486 11.00000 0.07615 0.15615 = 0.04992 -0.01191 -0.01781 0.08692 AFIX 43 H4A 5 0.265739 0.096399 -0.019216 11.00000 -1.20000 AFIX 0 C3 1 0.292477 0.108563 0.021103 11.00000 0.06214 0.10038 = 0.05139 -0.01783 0.00283 0.05968 AFIX 43 H3A 5 0.259821 0.118124 0.027084 11.00000 -1.20000 AFIX 0 C14 1 0.608744 0.330515 0.120282 11.00000 0.06255 0.06955 = 0.05146 -0.00227 0.00043 0.04681 HKLF 4 REM a in R3c New: R-3c REM R1 = 0.0597 for 2691 Fo > 4sig(Fo) and 0.1259 for all 5653 data REM 262 parameters refined using 0 restraints END WGHT 0.0523 0.0000 REM Highest difference peak 0.622, deepest hole -0.514, 1-sigma level 0.103 Q1 1 0.3280 0.1638 0.1459 11.00000 0.05 0.62 Q2 1 0.3372 0.1396 0.1083 11.00000 0.05 0.60 Q3 1 0.2951 0.1474 0.1073 11.00000 0.05 0.44 Q4 1 0.3401 0.2019 0.1101 11.00000 0.05 0.43 Q5 1 0.3279 0.1637 0.1021 11.00000 0.05 0.42 Q6 1 0.3483 0.1385 0.0524 11.00000 0.05 0.39 Q7 1 0.3614 0.1330 0.1208 11.00000 0.05 0.38 Q8 1 0.0215 0.9596 0.0720 11.00000 0.05 0.38 Q9 1 -0.0190 0.9721 0.0617 11.00000 0.05 0.36 Q10 1 0.3298 0.1682 0.0633 11.00000 0.05 0.36 Q11 1 0.3630 0.1068 0.1040 11.00000 0.05 0.36 Q12 1 0.2812 0.0966 0.0942 11.00000 0.05 0.36 Q13 1 0.7503 0.9294 0.0826 11.00000 0.05 0.35 Q14 1 0.3911 0.2065 0.0918 11.00000 0.05 0.35 Q15 1 0.3917 0.1442 -0.0008 11.00000 0.05 0.35 Q16 1 0.7267 0.8818 0.0691 11.00000 0.05 0.34 Q17 1 0.4054 0.1175 0.0167 11.00000 0.05 0.34 Q18 1 0.7587 0.8358 0.0735 11.00000 0.05 0.34 Q19 1 0.3776 0.0620 0.0230 11.00000 0.05 0.34 Q20 1 0.4422 0.3630 0.1166 11.00000 0.05 0.34 ; _shelx_res_checksum 47234 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 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 Cd1 Cd 0.32733(2) 0.16097(2) 0.12396(2) 0.04264(17) Uani 1 1 d . . . . . O1 O 0.3701(3) 0.1210(2) 0.08739(8) 0.0691(15) Uani 1 1 d . . . . . O2 O 0.2930(2) 0.1449(2) 0.07667(7) 0.0593(12) Uani 1 1 d . . . . . O3 O 0.4746(2) 0.0535(2) 0.01006(8) 0.0562(12) Uani 1 1 d . . . . . O4 O 0.4468(2) 0.0597(2) -0.03331(7) 0.0516(11) Uani 1 1 d . . . . . N1 N 0.4252(3) 0.2641(3) 0.12180(9) 0.0529(14) Uani 1 1 d . . . . . N2 N 0.2361(3) 0.0580(3) 0.13382(9) 0.0502(13) Uani 1 1 d . . . . . N3 N 0.6087(3) 0.2733(3) 0.12045(10) 0.0573(14) Uani 1 1 d . . . . . C17 C 0.1210(4) -0.0608(4) 0.14093(16) 0.081(2) Uani 1 1 d . . . . . H17A H 0.0818 -0.1014 0.1434 0.097 Uiso 1 1 calc R U . . . C18 C 0.1817(4) -0.0588(4) 0.13993(17) 0.091(3) Uani 1 1 d . . . . . H18A H 0.1840 -0.0976 0.1417 0.109 Uiso 1 1 calc R U . . . C19 C 0.2382(3) 0.0017(4) 0.13632(13) 0.0616(18) Uani 1 1 d . . . . . H19A H 0.2793 0.0036 0.1356 0.074 Uiso 1 1 calc R U . . . C12 C 0.4792(4) 0.3822(4) 0.11743(15) 0.076(2) Uani 1 1 d . . . . . H12A H 0.4756 0.4204 0.1159 0.092 Uiso 1 1 calc R U . . . C11 C 0.5402(4) 0.3864(4) 0.11772(14) 0.075(2) Uani 1 1 d . . . . . H11A H 0.5792 0.4277 0.1164 0.091 Uiso 1 1 calc R U . . . C13 C 0.4230(4) 0.3198(4) 0.11952(13) 0.0645(19) Uani 1 1 d . . . . . H13A H 0.3813 0.3169 0.1193 0.077 Uiso 1 1 calc R U . . . C16 C 0.1186(3) -0.0030(3) 0.13832(12) 0.0496(16) Uani 1 1 d . . . . . C15 C 0.1775(3) 0.0541(3) 0.13557(11) 0.0485(15) Uani 1 1 d . . . . . H15A H 0.1766 0.0939 0.1349 0.058 Uiso 1 1 calc R U . . . C1 C 0.3334(3) 0.1261(3) 0.06975(11) 0.0436(15) Uani 1 1 d . . . . . C10 C 0.5432(3) 0.3278(3) 0.12004(11) 0.0495(16) Uani 1 1 d . . . . . C9 C 0.4849(3) 0.2685(3) 0.12223(11) 0.0525(16) Uani 1 1 d . . . . . H9A H 0.4869 0.2294 0.1241 0.063 Uiso 1 1 calc R U . . . C5 C 0.3441(3) 0.0808(4) -0.01565(12) 0.061(2) Uani 1 1 d . . . . . H5A H 0.3460 0.0714 -0.0345 0.074 Uiso 1 1 calc R U . . . C8 C 0.4401(3) 0.0630(3) -0.00741(11) 0.0376(13) Uani 1 1 d . . . . . C6 C 0.3889(3) 0.0801(3) 0.00282(10) 0.0384(13) Uani 1 1 d . . . . . C7 C 0.3840(3) 0.0938(2) 0.03073(10) 0.0367(13) Uani 1 1 d . . . . . H7A H 0.4142 0.0935 0.0436 0.044 Uiso 1 1 calc R U . . . N4 N -0.0014(3) -0.0595(3) 0.13943(10) 0.0564(14) Uani 1 1 d . . . . . C20 C 0.0545(4) -0.0023(4) 0.13941(12) 0.0540(17) Uani 1 1 d . . . . . C2 C 0.3358(3) 0.1079(3) 0.03999(10) 0.0416(14) Uani 1 1 d . . . . . C4 C 0.2958(4) 0.0955(4) -0.00649(13) 0.081(3) Uani 1 1 d . . . . . H4A H 0.2657 0.0964 -0.0192 0.098 Uiso 1 1 calc R U . . . C3 C 0.2925(3) 0.1086(4) 0.02110(12) 0.063(2) Uani 1 1 d . . . . . H3A H 0.2598 0.1181 0.0271 0.075 Uiso 1 1 calc R U . . . C14 C 0.6087(4) 0.3305(4) 0.12028(12) 0.0551(18) Uani 1 1 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 Cd1 0.0428(3) 0.0464(3) 0.0455(3) -0.00681(19) 0.00175(17) 0.0273(3) O1 0.098(4) 0.106(4) 0.040(2) -0.020(2) -0.012(2) 0.079(4) O2 0.061(3) 0.079(3) 0.053(2) -0.011(2) 0.004(2) 0.046(3) O3 0.065(3) 0.070(3) 0.055(2) 0.013(2) 0.004(2) 0.049(3) O4 0.059(3) 0.063(3) 0.045(2) -0.0116(19) 0.0053(18) 0.040(3) N1 0.046(4) 0.054(4) 0.063(3) 0.006(2) 0.002(2) 0.028(3) N2 0.045(3) 0.049(4) 0.061(3) -0.006(2) 0.002(2) 0.026(3) N3 0.049(4) 0.057(4) 0.073(4) -0.002(3) 0.003(3) 0.032(4) C17 0.062(6) 0.041(5) 0.140(7) 0.003(4) 0.003(5) 0.027(4) C18 0.056(6) 0.056(6) 0.168(8) 0.004(5) -0.010(5) 0.034(5) C19 0.042(4) 0.053(5) 0.092(5) -0.005(4) -0.013(3) 0.025(4) C12 0.053(5) 0.043(5) 0.140(6) 0.022(4) 0.023(5) 0.028(4) C11 0.062(6) 0.051(5) 0.110(6) 0.000(4) 0.010(4) 0.025(4) C13 0.071(6) 0.059(5) 0.082(5) 0.010(4) 0.013(4) 0.047(5) C16 0.044(4) 0.034(4) 0.068(4) -0.006(3) -0.010(3) 0.017(3) C15 0.046(4) 0.044(4) 0.059(4) -0.006(3) 0.000(3) 0.025(4) C1 0.048(4) 0.044(4) 0.044(3) -0.003(3) 0.006(3) 0.027(3) C10 0.047(4) 0.048(4) 0.056(4) -0.003(3) 0.002(3) 0.026(4) C9 0.059(5) 0.050(4) 0.056(4) 0.007(3) 0.007(3) 0.034(4) C5 0.072(5) 0.098(6) 0.043(3) -0.020(3) -0.007(3) 0.064(5) C8 0.037(4) 0.027(3) 0.043(3) 0.000(2) 0.008(3) 0.012(3) C6 0.046(4) 0.041(4) 0.031(3) 0.002(2) 0.006(2) 0.024(3) C7 0.049(4) 0.024(3) 0.039(3) -0.002(2) -0.004(2) 0.020(3) N4 0.049(4) 0.046(4) 0.077(4) -0.003(3) 0.001(3) 0.025(4) C20 0.053(5) 0.042(4) 0.067(4) 0.003(3) -0.006(3) 0.024(4) C2 0.042(4) 0.045(4) 0.040(3) -0.002(3) 0.006(3) 0.023(3) C4 0.076(6) 0.156(9) 0.050(4) -0.012(4) -0.018(3) 0.087(6) C3 0.062(5) 0.100(6) 0.051(4) -0.018(4) 0.003(3) 0.060(5) C14 0.063(6) 0.070(6) 0.051(4) -0.002(4) 0.000(3) 0.047(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' 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' H H 0.0000 0.0000 '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 O3 Cd1 O4 123.09(13) 16_544 34 ? O3 Cd1 N2 89.19(17) 16_544 . ? O4 Cd1 N2 94.91(16) 34 . ? O3 Cd1 N1 81.91(17) 16_544 . ? O4 Cd1 N1 86.50(17) 34 . ? N2 Cd1 N1 170.16(16) . . ? O3 Cd1 O2 144.53(15) 16_544 . ? O4 Cd1 O2 92.37(14) 34 . ? N2 Cd1 O2 88.32(16) . . ? N1 Cd1 O2 101.37(16) . . ? O3 Cd1 O1 90.81(14) 16_544 . ? O4 Cd1 O1 144.67(14) 34 . ? N2 Cd1 O1 95.22(17) . . ? N1 Cd1 O1 89.14(17) . . ? O2 Cd1 O1 54.25(14) . . ? O3 Cd1 C1 117.66(17) 16_544 . ? O4 Cd1 C1 118.80(16) 34 . ? N2 Cd1 C1 92.53(17) . . ? N1 Cd1 C1 95.32(17) . . ? O2 Cd1 C1 27.28(16) . . ? O1 Cd1 C1 26.98(15) . . ? C1 O1 Cd1 91.4(4) . . ? C1 O2 Cd1 93.2(3) . . ? C8 O3 Cd1 154.9(4) . 16_544 ? C8 O4 Cd1 110.5(3) . 28 ? C13 N1 C9 118.1(6) . . ? C13 N1 Cd1 120.7(5) . . ? C9 N1 Cd1 121.2(5) . . ? C15 N2 C19 117.8(6) . . ? C15 N2 Cd1 117.6(4) . . ? C19 N2 Cd1 124.5(4) . . ? C14 N3 C14 115.8(7) 2_655 . ? C16 C17 C18 120.0(7) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? C19 C18 C17 118.3(7) . . ? C19 C18 H18A 120.8 . . ? C17 C18 H18A 120.8 . . ? N2 C19 C18 122.0(7) . . ? N2 C19 H19A 119.0 . . ? C18 C19 H19A 119.0 . . ? C11 C12 C13 118.4(7) . . ? C11 C12 H12A 120.8 . . ? C13 C12 H12A 120.8 . . ? C12 C11 C10 118.8(7) . . ? C12 C11 H11A 120.6 . . ? C10 C11 H11A 120.6 . . ? N1 C13 C12 123.3(7) . . ? N1 C13 H13A 118.4 . . ? C12 C13 H13A 118.4 . . ? C15 C16 C17 116.8(6) . . ? C15 C16 C20 121.1(6) . . ? C17 C16 C20 122.2(6) . . ? N2 C15 C16 125.1(6) . . ? N2 C15 H15A 117.4 . . ? C16 C15 H15A 117.4 . . ? O1 C1 O2 121.1(5) . . ? O1 C1 C2 119.8(5) . . ? O2 C1 C2 119.2(5) . . ? O1 C1 Cd1 61.6(3) . . ? O2 C1 Cd1 59.5(3) . . ? C2 C1 Cd1 178.6(5) . . ? C9 C10 C11 118.7(7) . . ? C9 C10 C14 121.0(6) . . ? C11 C10 C14 120.3(7) . . ? N1 C9 C10 122.7(6) . . ? N1 C9 H9A 118.6 . . ? C10 C9 H9A 118.6 . . ? C6 C5 C4 120.4(5) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? O3 C8 O4 122.7(5) . . ? O3 C8 C6 119.0(5) . . ? O4 C8 C6 118.3(5) . . ? C5 C6 C7 117.9(5) . . ? C5 C6 C8 119.6(5) . . ? C7 C6 C8 122.5(5) . . ? C2 C7 C6 121.9(5) . . ? C2 C7 H7A 119.0 . . ? C6 C7 H7A 119.0 . . ? C20 N4 C20 114.7(7) 3 . ? N4 C20 N4 125.3(7) 2 . ? N4 C20 C16 116.3(7) 2 . ? N4 C20 C16 118.4(7) . . ? C3 C2 C7 118.6(5) . . ? C3 C2 C1 119.9(5) . . ? C7 C2 C1 121.3(5) . . ? C3 C4 C5 120.0(6) . . ? C3 C4 H4A 120.0 . . ? C5 C4 H4A 120.0 . . ? C2 C3 C4 121.1(6) . . ? C2 C3 H3A 119.4 . . ? C4 C3 H3A 119.4 . . ? N3 C14 N3 124.2(7) 3_665 . ? N3 C14 C10 117.9(7) 3_665 . ? N3 C14 C10 117.9(8) . . ? 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 Cd1 O3 2.267(4) 16_544 ? Cd1 O4 2.296(4) 34 ? Cd1 N2 2.302(5) . ? Cd1 N1 2.325(5) . ? Cd1 O2 2.356(4) . ? Cd1 O1 2.402(4) . ? Cd1 C1 2.730(5) . ? O1 C1 1.239(7) . ? O2 C1 1.253(7) . ? O3 C8 1.245(6) . ? O3 Cd1 2.267(4) 16_544 ? O4 C8 1.251(6) . ? O4 Cd1 2.296(4) 28 ? N1 C13 1.319(8) . ? N1 C9 1.330(7) . ? N2 C15 1.314(7) . ? N2 C19 1.329(8) . ? N3 C14 1.349(8) 2_655 ? N3 C14 1.322(7) . ? C17 C16 1.369(9) . ? C17 C18 1.378(10) . ? C17 H17A 0.9300 . ? C18 C19 1.364(9) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C12 C11 1.361(9) . ? C12 C13 1.378(9) . ? C12 H12A 0.9300 . ? C11 C10 1.393(9) . ? C11 H11A 0.9300 . ? C13 H13A 0.9300 . ? C16 C15 1.345(8) . ? C16 C20 1.489(9) . ? C15 H15A 0.9300 . ? C1 C2 1.489(7) . ? C10 C9 1.362(8) . ? C10 C14 1.484(9) . ? C9 H9A 0.9300 . ? C5 C6 1.365(7) . ? C5 C4 1.389(8) . ? C5 H5A 0.9300 . ? C8 C6 1.502(7) . ? C6 C7 1.385(6) . ? C7 C2 1.379(7) . ? C7 H7A 0.9300 . ? N4 C20 1.340(7) 3 ? N4 C20 1.306(7) . ? C20 N4 1.340(7) 2 ? C2 C3 1.352(8) . ? C4 C3 1.360(7) . ? C4 H4A 0.9300 . ? C3 H3A 0.9300 . ? C14 N3 1.349(8) 3_665 ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 C17 C18 C19 0.0(12) . . . . ? C15 N2 C19 C18 1.5(9) . . . . ? Cd1 N2 C19 C18 -174.6(5) . . . . ? C17 C18 C19 N2 0.1(12) . . . . ? C13 C12 C11 C10 0.1(11) . . . . ? C9 N1 C13 C12 0.3(9) . . . . ? Cd1 N1 C13 C12 -178.3(5) . . . . ? C11 C12 C13 N1 0.1(11) . . . . ? C18 C17 C16 C15 -1.7(11) . . . . ? C18 C17 C16 C20 -179.6(7) . . . . ? C19 N2 C15 C16 -3.5(9) . . . . ? Cd1 N2 C15 C16 172.9(4) . . . . ? C17 C16 C15 N2 3.6(9) . . . . ? C20 C16 C15 N2 -178.4(5) . . . . ? Cd1 O1 C1 O2 -2.1(6) . . . . ? Cd1 O1 C1 C2 179.7(5) . . . . ? Cd1 O2 C1 O1 2.1(7) . . . . ? Cd1 O2 C1 C2 -179.6(5) . . . . ? C12 C11 C10 C9 -0.7(9) . . . . ? C12 C11 C10 C14 179.7(6) . . . . ? C13 N1 C9 C10 -0.9(8) . . . . ? Cd1 N1 C9 C10 177.7(4) . . . . ? C11 C10 C9 N1 1.1(9) . . . . ? C14 C10 C9 N1 -179.3(5) . . . . ? Cd1 O3 C8 O4 -103.4(9) 16_544 . . . ? Cd1 O3 C8 C6 77.5(10) 16_544 . . . ? Cd1 O4 C8 O3 16.3(7) 28 . . . ? Cd1 O4 C8 C6 -164.6(4) 28 . . . ? C4 C5 C6 C7 0.5(10) . . . . ? C4 C5 C6 C8 179.0(7) . . . . ? O3 C8 C6 C5 -170.3(6) . . . . ? O4 C8 C6 C5 10.6(8) . . . . ? O3 C8 C6 C7 8.1(8) . . . . ? O4 C8 C6 C7 -171.0(5) . . . . ? C5 C6 C7 C2 0.0(9) . . . . ? C8 C6 C7 C2 -178.4(5) . . . . ? C20 N4 C20 N4 0.2(12) 3 . . 2 ? C20 N4 C20 C16 -177.7(3) 3 . . . ? C15 C16 C20 N4 -4.4(8) . . . 2 ? C17 C16 C20 N4 173.5(6) . . . 2 ? C15 C16 C20 N4 173.7(6) . . . . ? C17 C16 C20 N4 -8.4(9) . . . . ? C6 C7 C2 C3 -0.3(9) . . . . ? C6 C7 C2 C1 -176.7(5) . . . . ? O1 C1 C2 C3 175.0(6) . . . . ? O2 C1 C2 C3 -3.2(9) . . . . ? O1 C1 C2 C7 -8.7(9) . . . . ? O2 C1 C2 C7 173.1(6) . . . . ? C6 C5 C4 C3 -0.7(13) . . . . ? C7 C2 C3 C4 0.2(11) . . . . ? C1 C2 C3 C4 176.6(7) . . . . ? C5 C4 C3 C2 0.3(13) . . . . ? C14 N3 C14 N3 -1.2(12) 2_655 . . 3_665 ? C14 N3 C14 C10 179.1(3) 2_655 . . . ? C9 C10 C14 N3 -174.4(5) . . . 3_665 ? C11 C10 C14 N3 5.2(8) . . . 3_665 ? C9 C10 C14 N3 5.2(8) . . . . ? C11 C10 C14 N3 -175.1(6) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.012 -0.008 0.001 7954 1714 ' ' 2 0.000 0.844 0.250 10 1 ' ' 3 0.000 0.156 0.750 10 2 ' ' 4 0.156 0.156 0.250 10 1 ' ' 5 0.156 0.000 0.750 10 1 ' ' 6 0.178 0.511 0.417 10 2 ' ' 7 0.178 0.667 0.917 10 2 ' ' 8 0.333 0.822 0.417 10 2 ' ' 9 0.333 0.511 0.917 10 2 ' ' 10 0.489 0.667 0.417 10 1 ' ' 11 0.489 0.822 0.917 10 1 ' ' 12 0.511 0.178 0.083 10 2 ' ' 13 0.511 0.333 0.583 10 2 ' ' 14 0.667 0.489 0.083 10 2 ' ' 15 0.667 0.178 0.583 10 2 ' ' 16 0.822 0.333 0.083 10 1 ' ' 17 0.822 0.489 0.583 10 1 ' ' 18 0.844 0.000 0.250 10 2 ' ' 19 0.844 0.844 0.750 10 2 ' '