#------------------------------------------------------------------------------ #$Date: 2019-02-23 01:07:49 +0200 (Sat, 23 Feb 2019) $ #$Revision: 213798 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/30/7123042.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_7123042 loop_ _publ_author_name 'Song, Xiaohui' 'Zhang, Mingxing' 'Duan, Jingui' 'Bai, Junfeng' _publ_section_title ; Constructing and finely tuning CO2 traps of stable and various-pores-containing MOFs towards highly selective CO2 capture ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C8CC10116G _journal_year 2019 _chemical_formula_moiety 'C28 H10 Br4 N11 O19 Sc3' _chemical_formula_sum 'C28 H10 Br4 N11 O19 Sc3' _chemical_formula_weight 1258.90 _chemical_name_systematic NJU-Bai51 _space_group_crystal_system tetragonal _space_group_IT_number 136 _space_group_name_Hall '-P 4n 2n' _space_group_name_H-M_alt 'P 42/m n m' _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc215bp8 _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-12-03 deposited with the CCDC. 2019-02-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.9479(6) _cell_length_b 17.9479(6) _cell_length_c 22.2481(8) _cell_measurement_reflns_used 9967 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 26.5665 _cell_measurement_theta_min 2.2695 _cell_volume 7166.7(4) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type buker _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 51025 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.012 _diffrn_reflns_theta_max 25.012 _diffrn_reflns_theta_min 2.269 _exptl_absorpt_coefficient_mu 2.559 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.167 _exptl_crystal_description block _exptl_crystal_F_000 5148 _exptl_crystal_recrystallization_method 'solvothermal reaction' _platon_squeeze_details ; ; _refine_diff_density_max 3.089 _refine_diff_density_min -1.764 _refine_diff_density_rms 0.127 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 165 _refine_ls_number_reflns 3409 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0686 _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^)+(0.1115P)^2^+33.7606P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1896 _refine_ls_wR_factor_ref 0.1967 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2943 _reflns_number_total 3409 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cc10116g2.cif _cod_data_source_block hh_a _cod_original_cell_volume 7166.7(5) _cod_database_code 7123042 _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 ; hh_a.res created by SHELXL-2014/7 TITL hh_a.res in P4(2)/mnm CELL 0.71073 17.9479 17.9479 22.2481 90.000 90.000 90.000 ZERR 66.000 0.0006 0.0006 0.0008 0.000 0.000 0.000 LATT 1 SYMM -X, -Y, Z SYMM 1/2-Y, 1/2+X, 1/2+Z SYMM 1/2+Y, 1/2-X, 1/2+Z SYMM 1/2-X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, 1/2-Z SYMM Y, X, -Z SYMM -Y, -X, -Z SFAC C H N O Sc Br UNIT 66 66 66 66 66 66 OMIT -3.00 50.04 L.S. 60 ACTA BOND $H FMAP 2 PLAN 10 LIST 6 HTAB O1W O6_$2 HTAB O1W O6 HTAB C3 O6_$1 EQIV $1 x, y, -z+1 EQIV $2 -x+1, -y+1, z HTAB O1W O6 HTAB C3 O6_$1 HTAB O1W O6_$2 HTAB HTAB C3 O6_$1 HTAB O1W O6 HTAB O1W O6_$2 HTAB C3 O6_$1 HTAB O1W O6 HTAB O1W O6_$2 FREE Sc1 Sc2 TEMP 23.000 WGHT 0.111500 33.760601 FVAR 1.88726 SC1 5 0.682401 0.178929 0.500000 10.50000 0.01648 0.02117 = 0.00853 0.00000 0.00000 -0.00279 SC2 5 0.632980 0.367020 0.500000 10.25000 0.02811 0.02811 = 0.00796 0.00000 0.00000 0.00166 O1 4 0.712922 0.287078 0.500000 10.25000 0.02201 0.02201 = 0.00772 0.00000 0.00000 -0.00333 O2 4 0.605327 0.192925 0.571712 11.00000 0.03107 0.04021 = 0.02802 0.00104 0.01692 0.00067 O3 4 0.572420 0.312318 0.566182 11.00000 0.03327 0.04844 = 0.02369 0.01309 0.01580 0.01150 O4 4 0.348684 0.260844 0.932713 11.00000 0.02572 0.02946 = 0.01556 0.00993 0.00562 0.00539 O6 4 0.457878 0.457878 0.395472 10.50000 0.14069 0.14069 = 0.09622 -0.00251 -0.00251 -0.02753 BR1 6 0.593370 0.110447 0.707489 11.00000 0.06150 0.04834 = 0.05331 0.01932 0.03087 0.02898 C1 1 0.573476 0.249987 0.591542 11.00000 0.02223 0.04483 = 0.02153 0.00082 0.01007 0.00141 C2 1 0.533395 0.247555 0.649979 11.00000 0.03070 0.03576 = 0.02166 0.00761 0.01108 0.00742 C3 1 0.486080 0.300941 0.668831 11.00000 0.03557 0.04881 = 0.02099 0.01641 0.01392 0.01057 AFIX 43 H3 2 0.472681 0.343662 0.647788 11.00000 -1.20000 AFIX 0 C4 1 0.535738 0.196565 0.698488 11.00000 0.03198 0.03483 = 0.03441 0.00588 0.01333 0.01034 C5 1 0.407117 0.318952 0.758956 11.00000 0.02931 0.03251 = 0.02350 0.00938 0.01683 0.01069 C6 1 0.393321 0.298671 0.817913 11.00000 0.03059 0.03130 = 0.02114 0.01157 0.01132 0.01081 AFIX 43 H6 2 0.420444 0.261369 0.836968 11.00000 -1.20000 AFIX 0 C7 1 0.336956 0.336956 0.846926 10.50000 0.02985 0.02985 = 0.01420 0.00985 0.00985 0.00695 C8 1 0.313884 0.313884 0.909682 10.50000 0.02470 0.02470 = 0.01078 0.00408 0.00408 -0.00055 N1 3 0.493209 0.216257 0.743449 11.00000 0.03364 0.03410 = 0.02883 0.01656 0.01445 0.01049 N2 3 0.461809 0.281005 0.723730 11.00000 0.03501 0.03604 = 0.02374 0.01294 0.01691 0.01392 N3 3 0.370695 0.370695 0.728899 10.50000 0.03528 0.03528 = 0.02393 0.01654 0.01654 0.01474 N5 3 0.500000 0.500000 0.365722 10.25000 0.05897 0.05897 = 0.06128 0.00000 0.00000 -0.01533 O1W 4 0.548633 0.451367 0.500000 10.25000 0.08911 0.08911 = 0.02165 0.00000 0.00000 0.04950 AFIX 3 H1WA 2 0.512433 0.434014 0.479950 10.25000 -1.20000 H1WB 2 0.566383 0.487964 0.479960 10.25000 -1.20000 AFIX 0 O2W 4 0.650699 0.064465 0.500000 10.50000 0.04869 0.02644 = 0.05115 0.00000 0.00000 -0.01452 O7 4 0.500000 0.500000 0.311854 10.25000 0.20499 0.20499 = 0.12967 0.00000 0.00000 -0.08006 HKLF 4 REM hh_a.res in P4(2)/mnm REM R1 = 0.0686 for 2943 Fo > 4sig(Fo) and 0.0778 for all 3409 data REM 165 parameters refined using 0 restraints END WGHT 0.1115 33.7666 REM Instructions for potential hydrogen bonds HTAB C3 O6_$1 HTAB O1W O6 HTAB O1W O6_$2 REM Highest difference peak 3.089, deepest hole -1.764, 1-sigma level 0.127 Q1 1 0.5534 0.0852 0.6808 11.00000 0.05 3.09 Q2 1 0.6315 0.0253 0.4584 11.00000 0.05 1.17 Q3 1 0.5000 0.5000 0.2647 10.25000 0.05 1.09 Q4 1 0.5000 0.5000 0.4770 10.25000 0.05 0.91 Q5 1 0.6661 0.3692 0.5000 10.50000 0.05 0.56 Q6 1 0.3276 0.3276 0.8821 10.50000 0.05 0.55 Q7 1 0.5953 0.4566 0.5000 10.50000 0.05 0.53 Q8 1 0.3600 0.3205 0.8296 11.00000 0.05 0.45 Q9 1 0.5172 0.1692 0.6811 11.00000 0.05 0.38 Q10 1 0.5864 0.2006 0.5815 11.00000 0.05 0.37 ; _shelx_res_checksum 39466 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y-1/2, -x-1/2, -z-1/2' '-y-1/2, x-1/2, -z-1/2' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' '-y, -x, z' 'y, x, 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 _atom_site_refinement_flags_occupancy Sc1 Sc 0.68240(6) 0.17893(7) 0.5000 0.0154(3) Uani 1 2 d S T P Sc2 Sc 0.63298(7) 0.36702(7) 0.5000 0.0214(4) Uani 1 4 d S T P O1 O 0.7129(2) 0.2871(2) 0.5000 0.0172(13) Uani 1 4 d S T P O2 O 0.6053(2) 0.1929(2) 0.57171(16) 0.0331(9) Uani 1 1 d . . . O3 O 0.5724(2) 0.3123(2) 0.56618(15) 0.0351(9) Uani 1 1 d . . . O4 O 0.34868(18) 0.26084(18) 0.93271(14) 0.0236(7) Uani 1 1 d . . . O6 O 0.4579(5) 0.4579(5) 0.3955(5) 0.126(4) Uani 1 2 d S T P Br1 Br 0.59337(4) 0.11045(4) 0.70749(3) 0.0544(3) Uani 1 1 d . . . C1 C 0.5735(3) 0.2500(3) 0.5915(2) 0.0295(12) Uani 1 1 d . . . C2 C 0.5334(3) 0.2476(3) 0.6500(2) 0.0294(12) Uani 1 1 d . . . C3 C 0.4861(3) 0.3009(3) 0.6688(2) 0.0351(13) Uani 1 1 d . . . H3 H 0.4727 0.3437 0.6478 0.042 Uiso 1 1 calc R U . C4 C 0.5357(3) 0.1966(3) 0.6985(2) 0.0337(12) Uani 1 1 d . . . C5 C 0.4071(3) 0.3190(3) 0.7590(2) 0.0284(12) Uani 1 1 d . . . C6 C 0.3933(3) 0.2987(3) 0.8179(2) 0.0277(11) Uani 1 1 d . . . H6 H 0.4204 0.2614 0.8370 0.033 Uiso 1 1 calc R U . C7 C 0.3370(3) 0.3370(3) 0.8469(3) 0.0246(15) Uani 1 2 d S T P C8 C 0.3139(3) 0.3139(3) 0.9097(3) 0.0201(14) Uani 1 2 d S T P N1 N 0.4932(3) 0.2163(3) 0.74345(19) 0.0322(11) Uani 1 1 d . . . N2 N 0.4618(3) 0.2810(3) 0.72373(19) 0.0316(10) Uani 1 1 d . . . N3 N 0.3707(3) 0.3707(3) 0.7289(3) 0.0315(15) Uani 1 2 d S T P N5 N 0.5000 0.5000 0.3657(7) 0.060(3) Uani 1 4 d S T P O1W O 0.5486(4) 0.4514(4) 0.5000 0.067(3) Uani 1 4 d S T P H1WA H 0.5124 0.4340 0.4800 0.080 Uiso 0.25 1 d R U P H1WB H 0.5664 0.4880 0.4800 0.080 Uiso 0.25 1 d R U P O2W O 0.6507(3) 0.0645(3) 0.5000 0.0421(14) Uani 1 2 d S T P O7 O 0.5000 0.5000 0.3119(10) 0.180(10) Uani 1 4 d S T P 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 Sc1 0.0165(6) 0.0212(6) 0.0085(5) 0.000 0.000 -0.0028(5) Sc2 0.0281(6) 0.0281(6) 0.0080(8) 0.000 0.000 0.0017(8) O1 0.022(2) 0.022(2) 0.008(3) 0.000 0.000 -0.003(3) O2 0.031(2) 0.040(2) 0.0280(19) 0.0010(16) 0.0169(16) 0.0007(17) O3 0.033(2) 0.048(2) 0.0237(17) 0.0131(17) 0.0158(16) 0.0115(17) O4 0.0257(18) 0.0295(19) 0.0156(15) 0.0099(14) 0.0056(13) 0.0054(14) O6 0.141(6) 0.141(6) 0.096(8) -0.003(5) -0.003(5) -0.028(9) Br1 0.0615(5) 0.0483(4) 0.0533(5) 0.0193(3) 0.0309(3) 0.0290(3) C1 0.022(2) 0.045(3) 0.022(2) 0.001(2) 0.010(2) 0.001(2) C2 0.031(3) 0.036(3) 0.022(2) 0.008(2) 0.011(2) 0.007(2) C3 0.036(3) 0.049(3) 0.021(2) 0.016(2) 0.014(2) 0.011(3) C4 0.032(3) 0.035(3) 0.034(3) 0.006(2) 0.013(2) 0.010(2) C5 0.029(3) 0.033(3) 0.024(2) 0.009(2) 0.017(2) 0.011(2) C6 0.031(3) 0.031(3) 0.021(2) 0.012(2) 0.011(2) 0.011(2) C7 0.030(2) 0.030(2) 0.014(3) 0.010(2) 0.010(2) 0.007(3) C8 0.025(2) 0.025(2) 0.011(3) 0.0041(18) 0.0041(18) -0.001(3) N1 0.034(2) 0.034(2) 0.029(2) 0.0166(19) 0.0144(19) 0.010(2) N2 0.035(2) 0.036(2) 0.024(2) 0.0129(19) 0.0169(19) 0.014(2) N3 0.035(2) 0.035(2) 0.024(3) 0.017(2) 0.017(2) 0.015(3) N5 0.059(5) 0.059(5) 0.061(8) 0.000 0.000 -0.015(6) O1W 0.089(5) 0.089(5) 0.022(4) 0.000 0.000 0.049(6) O2W 0.049(4) 0.026(3) 0.051(3) 0.000 0.000 -0.015(3) O7 0.205(17) 0.205(17) 0.130(16) 0.000 0.000 -0.080(19) 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' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 Sc1 O4 92.57(15) . 11_667 O1 Sc1 O4 92.57(15) . 4_554 O4 Sc1 O4 90.17(19) 11_667 4_554 O1 Sc1 O2 93.61(15) . 10_556 O4 Sc1 O2 172.85(15) 11_667 10_556 O4 Sc1 O2 85.97(14) 4_554 10_556 O1 Sc1 O2 93.61(15) . . O4 Sc1 O2 85.97(14) 11_667 . O4 Sc1 O2 172.85(15) 4_554 . O2 Sc1 O2 97.2(2) 10_556 . O1 Sc1 O2W 179.7(2) . . O4 Sc1 O2W 87.24(15) 11_667 . O4 Sc1 O2W 87.24(15) 4_554 . O2 Sc1 O2W 86.57(16) 10_556 . O2 Sc1 O2W 86.57(16) . . O1 Sc1 Sc1 29.24(16) . 15_665 O4 Sc1 Sc1 72.23(9) 11_667 15_665 O4 Sc1 Sc1 72.23(9) 4_554 15_665 O2 Sc1 Sc1 112.12(11) 10_556 15_665 O2 Sc1 Sc1 112.11(11) . 15_665 O2W Sc1 Sc1 150.48(17) . 15_665 O1 Sc2 O3 92.05(11) . . O1 Sc2 O3 92.05(11) . 15_665 O3 Sc2 O3 89.6(2) . 15_665 O1 Sc2 O3 92.05(11) . 10_556 O3 Sc2 O3 90.3(2) . 10_556 O3 Sc2 O3 175.9(2) 15_665 10_556 O1 Sc2 O3 92.05(11) . 8_666 O3 Sc2 O3 175.9(2) . 8_666 O3 Sc2 O3 90.3(2) 15_665 8_666 O3 Sc2 O3 89.6(2) 10_556 8_666 O1 Sc2 O1W 180.00(10) . . O3 Sc2 O1W 87.95(11) . . O3 Sc2 O1W 87.95(11) 15_665 . O3 Sc2 O1W 87.95(11) 10_556 . O3 Sc2 O1W 87.95(11) 8_666 . O1 Sc2 Sc1 30.28(2) . 15_665 O3 Sc2 Sc1 112.71(12) . 15_665 O3 Sc2 Sc1 71.08(11) 15_665 15_665 O3 Sc2 Sc1 112.71(12) 10_556 15_665 O3 Sc2 Sc1 71.08(11) 8_666 15_665 O1W Sc2 Sc1 149.72(2) . 15_665 Sc1 O1 Sc1 121.5(3) 15_665 . Sc1 O1 Sc2 119.24(16) 15_665 . Sc1 O1 Sc2 119.24(16) . . C1 O2 Sc1 131.1(3) . . C1 O3 Sc2 137.2(3) . . C8 O4 Sc1 132.9(3) . 3_545 O3 C1 O2 125.3(4) . . O3 C1 C2 114.4(5) . . O2 C1 C2 120.3(5) . . C3 C2 C4 104.0(4) . . C3 C2 C1 123.8(5) . . C4 C2 C1 132.2(5) . . N2 C3 C2 107.3(5) . . N2 C3 H3 126.3 . . C2 C3 H3 126.3 . . N1 C4 C2 113.0(5) . . N1 C4 Br1 117.7(4) . . C2 C4 Br1 129.2(4) . . N3 C5 C6 125.3(5) . . N3 C5 N2 113.5(4) . . C6 C5 N2 121.2(4) . . C7 C6 C5 116.3(5) . . C7 C6 H6 121.9 . . C5 C6 H6 121.9 . . C6 C7 C6 120.6(6) 16 . C6 C7 C8 119.6(3) 16 . C6 C7 C8 119.6(3) . . O4 C8 O4 126.5(6) . 16 O4 C8 C7 116.8(3) . . O4 C8 C7 116.8(3) 16 . C4 N1 N2 103.0(4) . . C3 N2 N1 112.6(4) . . C3 N2 C5 126.4(4) . . N1 N2 C5 120.9(4) . . C5 N3 C5 116.2(6) . 16 O7 N5 O6 121.8(8) . 2_665 O7 N5 O6 121.8(8) . . O6 N5 O6 116.5(16) 2_665 . Sc2 O1W H1WA 106.4 . . Sc2 O1W H1WB 106.2 . . H1WA O1W H1WB 107.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sc1 O1 2.017(3) . Sc1 O4 2.114(3) 11_667 Sc1 O4 2.114(3) 4_554 Sc1 O2 2.127(3) 10_556 Sc1 O2 2.127(3) . Sc1 O2W 2.132(5) . Sc1 Sc1 3.520(2) 15_665 Sc2 O1 2.029(7) . Sc2 O3 2.077(3) . Sc2 O3 2.077(3) 15_665 Sc2 O3 2.077(3) 10_556 Sc2 O3 2.077(3) 8_666 Sc2 O1W 2.141(9) . Sc2 Sc1 3.490(2) 15_665 O1 Sc1 2.017(3) 15_665 O2 C1 1.253(6) . O3 C1 1.253(7) . O4 C8 1.249(4) . O4 Sc1 2.114(3) 3_545 O6 N5 1.257(13) . Br1 C4 1.871(5) . C1 C2 1.486(6) . C2 C3 1.347(7) . C2 C4 1.416(7) . C3 N2 1.345(6) . C3 H3 0.9300 . C4 N1 1.307(7) . C5 N3 1.318(6) . C5 C6 1.384(7) . C5 N2 1.429(6) . C6 C7 1.383(6) . C6 H6 0.9300 . C7 C6 1.383(6) 16 C7 C8 1.514(8) . C8 O4 1.249(4) 16 N1 N2 1.364(6) . N3 C5 1.318(6) 16 N5 O7 1.20(2) . N5 O6 1.257(13) 2_665 O1W H1WA 0.8474 . O1W H1WB 0.8554 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665 O1W H1WA O6 0.85 2.16 2.842(11) 137.1 . C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556 O1W H1WA O6 0.85 2.16 2.842(11) 137.1 . C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556 O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665 C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556 O1W H1WA O6 0.85 2.16 2.842(11) 137.1 . O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665 C3 H3 O6 0.93 2.28 3.199(10) 169.7 10_556 O1W H1WA O6 0.85 2.16 2.842(11) 137.1 . O1W H1WB O6 0.86 2.16 2.842(11) 136.4 2_665 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 -0.004 -0.003 0.500 1890 368 ' ' 2 -0.076 0.470 0.000 1890 366 ' '