#------------------------------------------------------------------------------ #$Date: 2023-11-28 20:30:02 +0200 (Tue, 28 Nov 2023) $ #$Revision: 287835 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350821.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_4350821 loop_ _publ_author_name 'Mohamed Essalhi' 'Midhun Mohan' 'Nour Dissem' 'Najmedinne Ferhi' 'Adela Abidi' 'Thierry Maris' 'Adam Duong' _publ_section_title ; Two different pore architectures of cyamelurate-based metal-organic frameworks for highly selective CO2 capture under ambient conditions ; _journal_name_full 'Inorganic Chemistry Frontiers' _journal_page_first 1037 _journal_page_last 1048 _journal_paper_doi 10.1039/d2qi02208g _journal_volume 10 _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety 'C6 H4 N7 Nd O5, 2(H2 O)' _chemical_formula_sum 'C6 H8 N7 Nd O7' _chemical_formula_weight 434.43 _chemical_name_systematic ; catena-[bis(\m-1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triolato) -tetrakis(aqua)-neodymium(iii) tetrahydrate] ; _space_group_crystal_system orthorhombic _space_group_IT_number 20 _space_group_name_Hall 'C 2c 2' _space_group_name_H-M_alt 'C 2 2 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2019-10-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.4684(3) _cell_length_b 12.9539(3) _cell_length_c 20.1278(5) _cell_measurement_reflns_used 9885 _cell_measurement_temperature 100 _cell_measurement_theta_max 70.081 _cell_measurement_theta_min 5.151 _cell_volume 2990.20(13) _computing_cell_refinement ; SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173 ; _computing_data_collection ; APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173 ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 8.3 _diffrn_detector_type 'Bruker APEX2 CCD' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker Smart APEX' _diffrn_measurement_method '\w scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Quazar MX Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_unetI/netI 0.0144 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 31026 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.075 _diffrn_reflns_theta_min 4.393 _diffrn_source 'Microfocus Source' _diffrn_source_target Cu _diffrn_source_type 'Incoatec I\mS High Brilliance Microsource' _exptl_absorpt_coefficient_mu 26.937 _exptl_absorpt_correction_T_max 0.2558 _exptl_absorpt_correction_T_min 0.1397 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1623 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.5461. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.930 _exptl_crystal_description octahedron _exptl_crystal_F_000 1672 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 2.554 _refine_diff_density_min -0.632 _refine_diff_density_rms 0.242 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.493(14) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 2845 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.0452 _refine_ls_R_factor_gt 0.0450 _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^)+(0.0886P)^2^+1.7862P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1077 _refine_ls_wR_factor_ref 0.1080 _reflns_Friedel_coverage 0.777 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 2816 _reflns_number_total 2845 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ada2263.cif _cod_data_source_block ada2263 _cod_database_code 4350821 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x, y, -z+1/2' 4 'x, -y, -z' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, z+1/2' 7 '-x+1/2, y+1/2, -z+1/2' 8 '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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.54425(5) 0.500000 0.500000 0.0315(2) Uani 1 2 d S T P . . Nd2 Nd 0.500000 0.53609(4) 0.750000 0.0318(2) Uani 1 2 d S T P . . O1 O 0.3989(9) 0.3714(7) 0.4583(4) 0.054(2) Uani 1 1 d . . . . . O2 O 0.3520(11) 0.4091(10) 0.7909(4) 0.080(4) Uani 1 1 d . . . . . O3 O 0.0499(5) 0.0407(5) 0.6249(3) 0.0331(11) Uani 1 1 d . . . . . O4 O 0.6745(12) 0.6055(10) 0.4291(4) 0.075(4) Uani 1 1 d . . . . . H4A H 0.672068 0.609589 0.385966 0.112 Uiso 1 1 d R . . . . H4B H 0.715967 0.658499 0.441246 0.112 Uiso 1 1 d R . . . . O5 O 0.3702(12) 0.6413(10) 0.6792(4) 0.067(3) Uani 1 1 d . . . . . H5A H 0.356923 0.658536 0.638109 0.101 Uiso 1 1 d R . . . . H5B H 0.337063 0.689786 0.702439 0.101 Uiso 1 1 d R . . . . N1 N 0.2667(9) 0.2717(8) 0.6243(4) 0.050(2) Uani 1 1 d . . . . . N2 N 0.2793(9) 0.2567(8) 0.5078(10) 0.051(3) Uani 1 1 d . . . . . N3 N 0.3898(10) 0.3833(9) 0.5670(5) 0.049(2) Uani 1 1 d . . . . . N4 N 0.3749(14) 0.3985(11) 0.6812(5) 0.065(4) Uani 1 1 d . . . . . N5 N 0.2487(11) 0.2803(9) 0.7418(10) 0.064(4) Uani 1 1 d . . . . . N6 N 0.1453(12) 0.1604(10) 0.6842(5) 0.054(3) Uani 1 1 d . . . . . N7 N 0.1653(11) 0.1437(9) 0.5655(4) 0.048(2) Uani 1 1 d . . . . . C1 C 0.3546(11) 0.3368(9) 0.5105(5) 0.052(3) Uani 1 1 d . . . . . C2 C 0.3476(10) 0.3546(9) 0.6236(6) 0.052(3) Uani 1 1 d . . . . . C3 C 0.3243(13) 0.3641(13) 0.7379(5) 0.070(4) Uani 1 1 d . . . . . C4 C 0.2185(13) 0.2367(11) 0.6853(5) 0.057(3) Uani 1 1 d . . . . . C5 C 0.1204(9) 0.1150(8) 0.6248(4) 0.0391(19) Uani 1 1 d . . . . . C6 C 0.2353(11) 0.2239(10) 0.5647(5) 0.050(3) Uani 1 1 d . . . . . O6A O 0.117(6) 0.525(5) 0.753(6) 0.174(12) Uani 0.25 1 d . U . A 1 H6AA H 0.085987 0.544386 0.716005 0.262 Uiso 0.25 1 d R . . A 1 H6AB H 0.147757 0.465066 0.744755 0.262 Uiso 0.25 1 d R . . A 1 O6B O 0.000000 0.413(5) 0.750000 0.183(13) Uani 0.5 2 d S TU P B 2 H6B H 0.060690 0.373170 0.755810 0.274 Uiso 0.5 1 d R . . B 2 O7A O -0.011(7) 0.618(5) 0.631(5) 0.168(13) Uani 0.25 1 d . U . C 2 H7AA H -0.054997 0.667804 0.616427 0.251 Uiso 0.25 1 d R . . C 2 H7AB H -0.044887 0.587744 0.664267 0.251 Uiso 0.25 1 d R . . C 2 O7B O 0.115(8) 0.579(6) 0.649(6) 0.171(12) Uani 0.25 1 d . U . D 2 H7BA H 0.184572 0.600837 0.658149 0.256 Uiso 0.25 1 d R . . D 2 H7BB H 0.116811 0.567097 0.606049 0.256 Uiso 0.25 1 d R . . D 2 O7C O 0.063(8) 0.655(7) 0.668(5) 0.171(12) Uani 0.25 1 d . U . E 1 H7CA H 0.015235 0.621467 0.689913 0.257 Uiso 0.25 1 d R . . E 1 H7CB H 0.112575 0.690188 0.691703 0.257 Uiso 0.25 1 d R . . E 1 O8A O 0.113(5) 0.500000 0.500000 0.178(13) Uani 0.5 2 d S TU P F 2 H8A H 0.067822 0.474790 0.469540 0.267 Uiso 0.5 1 d R . . F 2 O8B O 0.085(8) 0.442(6) 0.564(5) 0.172(12) Uani 0.25 1 d . U . G 1 H8BA H 0.070075 0.491805 0.591721 0.259 Uiso 0.25 1 d R . . G 1 H8BB H 0.128625 0.396015 0.583591 0.259 Uiso 0.25 1 d R . . G 1 O8C O 0.005(9) 0.385(6) 0.557(6) 0.172(13) Uani 0.25 1 d . U . H 2 H8CA H 0.014995 0.442391 0.577854 0.259 Uiso 0.25 1 d R . . H 2 H8CB H 0.016155 0.400551 0.515074 0.259 Uiso 0.25 1 d R . . H 2 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 Nd1 0.0382(3) 0.0326(3) 0.0237(3) -0.0003(2) 0.000 0.000 Nd2 0.0384(3) 0.0328(3) 0.0241(3) 0.000 0.0006(2) 0.000 O1 0.077(5) 0.064(5) 0.022(4) -0.004(3) 0.001(4) -0.024(4) O2 0.115(8) 0.101(8) 0.024(4) -0.011(5) 0.008(5) -0.070(7) O3 0.037(2) 0.036(2) 0.026(3) -0.001(2) -0.001(2) 0.000(2) O4 0.107(8) 0.093(8) 0.025(4) -0.002(4) -0.004(5) -0.065(7) O5 0.091(7) 0.084(7) 0.026(4) -0.006(4) 0.000(4) 0.049(6) N1 0.070(5) 0.053(5) 0.027(4) -0.004(4) 0.001(4) -0.022(4) N2 0.072(6) 0.059(5) 0.023(9) 0.005(4) -0.004(5) -0.026(5) N3 0.061(5) 0.057(5) 0.029(5) -0.004(4) 0.008(4) -0.026(5) N4 0.089(8) 0.070(7) 0.035(6) -0.007(5) 0.012(6) -0.050(7) N5 0.094(7) 0.076(7) 0.021(8) -0.007(4) 0.007(5) -0.059(7) N6 0.074(7) 0.057(6) 0.031(5) -0.004(4) 0.002(4) -0.026(5) N7 0.069(6) 0.052(5) 0.023(4) -0.004(4) -0.003(4) -0.022(5) C1 0.070(6) 0.057(5) 0.027(6) 0.004(5) 0.000(5) -0.029(5) C2 0.064(6) 0.059(6) 0.033(5) -0.005(5) 0.005(5) -0.028(5) C3 0.091(8) 0.090(9) 0.028(6) -0.017(6) 0.014(6) -0.055(8) C4 0.075(7) 0.062(7) 0.033(6) 0.001(5) 0.005(5) -0.028(7) C5 0.053(5) 0.042(4) 0.022(4) 0.000(4) 0.002(4) -0.007(4) C6 0.065(6) 0.060(6) 0.024(5) -0.002(4) 0.007(4) -0.024(6) O6A 0.118(18) 0.114(19) 0.29(4) -0.014(13) 0.002(19) 0.014(11) O6B 0.13(2) 0.12(2) 0.29(4) 0.000 0.01(2) 0.000 O7A 0.110(19) 0.101(19) 0.29(4) -0.021(17) -0.002(19) 0.025(14) O7B 0.115(17) 0.106(18) 0.29(4) -0.020(15) -0.001(16) 0.016(11) O7C 0.115(19) 0.106(19) 0.29(4) -0.020(16) -0.001(18) 0.018(13) O8A 0.122(19) 0.12(2) 0.30(4) -0.03(2) 0.000 0.000 O8B 0.119(18) 0.104(19) 0.29(4) -0.027(19) -0.003(11) 0.006(10) O8C 0.12(2) 0.10(2) 0.29(4) -0.03(2) -0.004(12) 0.003(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 Nd1 O1 96.4(5) . 4_566 O1 Nd1 O3 63.4(2) . 8_556 O1 Nd1 O3 118.8(2) 4_566 8_556 O1 Nd1 O3 118.8(2) . 5 O1 Nd1 O3 63.4(2) 4_566 5 O1 Nd1 N3 49.8(3) . . O1 Nd1 N3 76.6(4) . 4_566 O1 Nd1 N3 76.6(4) 4_566 . O1 Nd1 N3 49.8(3) 4_566 4_566 O1 Nd1 N7 167.5(3) . 5 O1 Nd1 N7 73.6(4) 4_566 5 O1 Nd1 N7 73.6(4) . 8_556 O1 Nd1 N7 167.5(3) 4_566 8_556 O1 Nd1 C1 87.9(3) . 4_566 O1 Nd1 C1 23.6(3) . . O1 Nd1 C1 87.9(3) 4_566 . O1 Nd1 C1 23.6(3) 4_566 4_566 O3 Nd1 O3 177.1(3) 8_556 5 O3 Nd1 N3 69.0(2) 8_556 4_566 O3 Nd1 N3 113.1(3) 8_556 . O3 Nd1 N3 113.1(3) 5 4_566 O3 Nd1 N3 69.0(2) 5 . O3 Nd1 N7 127.8(3) 5 8_556 O3 Nd1 N7 127.8(3) 8_556 5 O3 Nd1 N7 50.3(2) 8_556 8_556 O3 Nd1 N7 50.3(2) 5 5 O3 Nd1 C1 86.8(3) 8_556 . O3 Nd1 C1 86.8(3) 5 4_566 O3 Nd1 C1 95.3(2) 5 . O3 Nd1 C1 95.3(2) 8_556 4_566 O4 Nd1 O1 103.1(4) 4_566 . O4 Nd1 O1 125.2(2) . . O4 Nd1 O1 103.1(4) . 4_566 O4 Nd1 O1 125.2(2) 4_566 4_566 O4 Nd1 O3 115.8(3) . 5 O4 Nd1 O3 62.2(3) . 8_556 O4 Nd1 O3 62.2(3) 4_566 5 O4 Nd1 O3 115.8(3) 4_566 8_556 O4 Nd1 O4 105.9(7) . 4_566 O4 Nd1 N3 78.4(4) 4_566 . O4 Nd1 N3 78.3(4) . 4_566 O4 Nd1 N3 174.6(3) . . O4 Nd1 N3 174.6(3) 4_566 4_566 O4 Nd1 N7 65.6(3) 4_566 8_556 O4 Nd1 N7 77.7(4) . 8_556 O4 Nd1 N7 65.6(3) . 5 O4 Nd1 N7 77.7(4) 4_566 5 O4 Nd1 C1 90.4(4) . 4_566 O4 Nd1 C1 148.8(3) 4_566 4_566 O4 Nd1 C1 90.4(4) 4_566 . O4 Nd1 C1 148.8(3) . . N3 Nd1 N3 97.7(5) . 4_566 N3 Nd1 C1 26.3(3) . . N3 Nd1 C1 87.4(4) 4_566 . N3 Nd1 C1 26.3(3) 4_566 4_566 N3 Nd1 C1 87.4(4) . 4_566 N7 Nd1 N3 101.4(3) 5 4_566 N7 Nd1 N3 119.1(3) 8_556 4_566 N7 Nd1 N3 101.4(3) 8_556 . N7 Nd1 N3 119.1(3) 5 . N7 Nd1 N7 117.3(6) 5 8_556 N7 Nd1 C1 85.5(4) 5 4_566 N7 Nd1 C1 145.3(3) 8_556 4_566 N7 Nd1 C1 145.3(3) 5 . N7 Nd1 C1 85.5(4) 8_556 . C1 Nd1 C1 88.6(5) . 4_566 O2 Nd2 O2 97.8(7) . 3_656 O2 Nd2 O3 62.9(2) 3_656 5 O2 Nd2 O3 62.9(2) . 7_556 O2 Nd2 O3 119.1(2) 3_656 7_556 O2 Nd2 O3 119.1(2) . 5 O2 Nd2 N4 75.9(5) 3_656 . O2 Nd2 N4 50.8(3) 3_656 3_656 O2 Nd2 N4 50.8(3) . . O2 Nd2 N4 75.9(5) . 3_656 O2 Nd2 N6 79.1(4) . 7_556 O2 Nd2 N6 169.4(3) 3_656 7_556 O2 Nd2 N6 169.5(3) . 5 O2 Nd2 N6 79.1(4) 3_656 5 O2 Nd2 C3 24.1(3) 3_656 3_656 O2 Nd2 C3 86.6(5) . 3_656 O2 Nd2 C3 86.6(5) 3_656 . O2 Nd2 C3 24.1(3) . . O3 Nd2 O3 177.4(3) 7_556 5 O3 Nd2 N4 68.3(3) 5 . O3 Nd2 N4 113.6(3) 7_556 . O3 Nd2 N4 113.6(3) 5 3_656 O3 Nd2 N4 68.3(3) 7_556 3_656 O3 Nd2 N6 50.5(3) 7_556 7_556 O3 Nd2 N6 127.5(3) 5 7_556 O3 Nd2 N6 50.5(3) 5 5 O3 Nd2 N6 127.5(3) 7_556 5 O3 Nd2 C3 87.0(3) 7_556 . O3 Nd2 C3 95.0(2) 5 . O3 Nd2 C3 95.0(2) 7_556 3_656 O3 Nd2 C3 87.0(3) 5 3_656 O5 Nd2 O2 98.3(5) 3_656 3_656 O5 Nd2 O2 125.6(3) 3_656 . O5 Nd2 O2 98.3(5) . . O5 Nd2 O2 125.6(3) . 3_656 O5 Nd2 O3 63.8(3) . 5 O5 Nd2 O3 114.6(3) 3_656 5 O5 Nd2 O3 114.6(3) . 7_556 O5 Nd2 O3 63.8(3) 3_656 7_556 O5 Nd2 O5 113.0(6) 3_656 . O5 Nd2 N4 171.7(5) . 3_656 O5 Nd2 N4 75.3(4) 3_656 3_656 O5 Nd2 N4 171.7(5) 3_656 . O5 Nd2 N4 75.3(4) . . O5 Nd2 N6 75.9(4) . 5 O5 Nd2 N6 75.9(4) 3_656 7_556 O5 Nd2 N6 65.0(3) . 7_556 O5 Nd2 N6 65.0(3) 3_656 5 O5 Nd2 C3 87.6(5) 3_656 3_656 O5 Nd2 C3 87.6(5) . . O5 Nd2 C3 149.0(3) 3_656 . O5 Nd2 C3 149.0(3) . 3_656 N4 Nd2 N4 96.4(7) 3_656 . N4 Nd2 C3 84.7(5) 3_656 . N4 Nd2 C3 26.7(3) 3_656 3_656 N4 Nd2 C3 26.7(3) . . N4 Nd2 C3 84.7(5) . 3_656 N6 Nd2 N4 108.9(5) 5 3_656 N6 Nd2 N4 118.7(3) 7_556 3_656 N6 Nd2 N4 118.7(3) 5 . N6 Nd2 N4 108.9(5) 7_556 . N6 Nd2 N6 105.8(6) 5 7_556 N6 Nd2 C3 145.4(3) 7_556 3_656 N6 Nd2 C3 93.9(4) 5 3_656 N6 Nd2 C3 145.4(3) 5 . N6 Nd2 C3 93.9(4) 7_556 . C3 Nd2 C3 84.7(7) . 3_656 C1 O1 Nd1 103.2(7) . . C3 O2 Nd2 101.4(7) . . Nd1 O3 Nd2 160.6(3) 5_445 5_445 C5 O3 Nd1 99.9(5) . 5_445 C5 O3 Nd2 99.3(5) . 5_445 Nd1 O4 H4A 126.1 . . Nd1 O4 H4B 127.1 . . H4A O4 H4B 104.5 . . Nd2 O5 H5A 142.6 . . Nd2 O5 H5B 110.5 . . H5A O5 H5B 104.5 . . C2 N1 C4 120.3(9) . . C6 N1 C2 119.7(9) . . C6 N1 C4 119.9(8) . . C6 N2 C1 117.1(16) . . C1 N3 Nd1 91.4(6) . . C2 N3 Nd1 148.2(8) . . C2 N3 C1 120.2(10) . . C2 N4 Nd2 149.7(8) . . C2 N4 C3 119.6(11) . . C3 N4 Nd2 90.7(7) . . C4 N5 C3 116.7(16) . . C4 N6 Nd2 148.9(9) . 5_445 C4 N6 C5 118.5(11) . . C5 N6 Nd2 92.6(7) . 5_445 C5 N7 Nd1 92.7(6) . 5_445 C6 N7 Nd1 149.7(8) . 5_445 C6 N7 C5 117.4(9) . . O1 C1 Nd1 53.3(5) . . O1 C1 N2 120.0(13) . . O1 C1 N3 115.3(9) . . N2 C1 Nd1 171.3(11) . . N3 C1 Nd1 62.2(6) . . N3 C1 N2 124.6(13) . . N3 C2 N1 118.1(10) . . N3 C2 N4 123.9(9) . . N4 C2 N1 118.0(10) . . O2 C3 Nd2 54.5(6) . . O2 C3 N4 117.0(11) . . O2 C3 N5 118.1(13) . . N4 C3 Nd2 62.5(7) . . N4 C3 N5 124.8(13) . . N5 C3 Nd2 171.3(12) . . N5 C4 N1 120.5(11) . . N6 C4 N1 118.8(10) . . N6 C4 N5 120.7(12) . . Nd1 C5 Nd2 112.8(3) 5_445 5_445 O3 C5 Nd1 56.2(5) . 5_445 O3 C5 Nd2 56.7(4) . 5_445 O3 C5 N6 117.6(9) . . O3 C5 N7 117.2(9) . . N6 C5 Nd1 173.7(7) . 5_445 N6 C5 Nd2 60.9(6) . 5_445 N7 C5 Nd1 61.0(5) . 5_445 N7 C5 Nd2 173.7(7) . 5_445 N7 C5 N6 125.2(9) . . N2 C6 N1 120.2(10) . . N7 C6 N1 119.9(9) . . N7 C6 N2 119.8(11) . . H6AA O6A H6AB 104.6 . . H6B O6B H6B 107.8 . 3_556 H7AA O7A H7AB 109.4 . . H7BA O7B H7BB 104.5 . . H7CA O7C H7CB 114.3 . . H8A O8A H8A 106.9 . 4_566 H8BA O8B H8BB 109.5 . . H8CA O8C H8CB 104.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Nd1 O1 2.502(8) . Nd1 O1 2.502(8) 4_566 Nd1 O3 2.570(6) 5 Nd1 O3 2.570(6) 8_556 Nd1 O4 2.477(10) 4_566 Nd1 O4 2.477(10) . Nd1 N3 2.691(10) 4_566 Nd1 N3 2.691(10) . Nd1 N7 2.670(10) 8_556 Nd1 N7 2.670(10) 5 Nd1 C1 3.040(11) . Nd1 C1 3.040(10) 4_566 Nd2 O2 2.503(9) 3_656 Nd2 O2 2.503(9) . Nd2 O3 2.582(6) 5 Nd2 O3 2.582(6) 7_556 Nd2 O5 2.471(10) . Nd2 O5 2.471(10) 3_656 Nd2 N4 2.675(11) 3_656 Nd2 N4 2.675(11) . Nd2 N6 2.668(12) 5 Nd2 N6 2.668(12) 7_556 Nd2 C3 3.014(12) . Nd2 C3 3.014(12) 3_656 O1 C1 1.249(14) . O2 C3 1.256(14) . O3 C5 1.258(12) . O4 H4A 0.8697 . O4 H4B 0.8702 . O5 H5A 0.8697 . O5 H5B 0.8701 . N1 C2 1.419(13) . N1 C4 1.421(14) . N1 C6 1.396(13) . N2 C1 1.351(14) . N2 C6 1.32(2) . N3 C1 1.348(15) . N3 C2 1.292(14) . N4 C2 1.329(15) . N4 C3 1.355(15) . N5 C3 1.392(15) . N5 C4 1.32(2) . N6 C4 1.297(18) . N6 C5 1.363(14) . N7 C5 1.352(13) . N7 C6 1.314(16) . O6A H6AA 0.8689 . O6A H6AB 0.8694 . O6B H6B 0.8736 . O6B H6B 0.8736 3_556 O7A H7AA 0.8696 . O7A H7AB 0.8698 . O7B H7BA 0.8698 . O7B H7BB 0.8708 . O7C H7CA 0.8294 . O7C H7CB 0.8705 . O8A H8A 0.8644 . O8A H8A 0.8644 4_566 O8B H8BA 0.8690 . O8B H8BB 0.8702 . O8C H8CA 0.8698 . O8C H8CB 0.8695 . 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 _geom_hbond_publ_flag O4 H4A O2 0.87 1.95 2.805(13) 167.6 2_664 yes O4 H4B N2 0.87 1.98 2.791(17) 153.6 5 yes O5 H5A O1 0.87 2.04 2.793(13) 144.7 4_566 yes O5 H5B N5 0.87 1.90 2.761(17) 171.8 7_556 yes O5 H5B N6 0.87 2.32 2.766(11) 111.8 7_556 yes O6A H6AA O7C 0.87 1.75 2.49(14) 141.1 . yes O6A H6AB O2 0.87 2.62 3.18(7) 122.7 . yes O6A H6AB N5 0.87 2.66 3.52(7) 169.7 . yes O6B H6B N5 0.87 2.48 3.33(3) 164.0 . yes O7A H7AA N1 0.87 2.45 3.24(7) 150.4 5_455 yes O7B H7BA O5 0.87 2.23 3.10(9) 173.9 . yes O7B H7BB O8A 0.87 2.31 3.16(11) 167.4 . yes O7C H7CA O6A 0.83 2.27 3.10(12) 177.6 3_556 yes O7C H7CB N5 0.87 2.38 3.25(10) 177.7 7_556 yes O8A H8A O7A 0.86 2.52 3.36(9) 164.3 4_566 yes O8A H8A O7B 0.86 2.54 3.16(11) 129.9 4_566 yes O8B H8BA O7C 0.87 2.61 3.47(12) 168.9 . yes O8B H8BB N1 0.87 2.40 3.27(10) 171.8 . yes O8C H8CA O7A 0.87 2.53 3.38(10) 165.1 . yes O8C H8CA O7B 0.87 2.54 3.37(13) 158.8 . yes O8C H8CB O8A 0.87 1.73 2.25(11) 116.1 . yes 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 Nd1 O1 C1 N2 -173.3(11) . . . . Nd1 O1 C1 N3 5.2(14) . . . . Nd1 O3 C5 Nd2 177.5(4) 5_445 . . 5_445 Nd1 O3 C5 N6 179.0(10) 5_445 . . . Nd1 O3 C5 N7 -0.9(11) 5_445 . . . Nd1 N3 C1 O1 -4.7(12) . . . . Nd1 N3 C1 N2 173.7(13) . . . . Nd1 N3 C2 N1 -171.6(13) . . . . Nd1 N3 C2 N4 9(3) . . . . Nd1 N7 C5 O3 0.9(11) 5_445 . . . Nd1 N7 C5 N6 -179.0(12) 5_445 . . . Nd1 N7 C6 N1 177.2(13) 5_445 . . . Nd1 N7 C6 N2 -5(3) 5_445 . . . Nd2 O2 C3 N4 -2(2) . . . . Nd2 O2 C3 N5 174.7(14) . . . . Nd2 O3 C5 Nd1 -177.5(4) 5_445 . . 5_445 Nd2 O3 C5 N6 1.5(12) 5_445 . . . Nd2 O3 C5 N7 -178.4(9) 5_445 . . . Nd2 N4 C2 N1 176.5(18) . . . . Nd2 N4 C2 N3 -4(4) . . . . Nd2 N4 C3 O2 2.2(18) . . . . Nd2 N4 C3 N5 -174.7(18) . . . . Nd2 N6 C4 N1 -176.4(15) 5_445 . . . Nd2 N6 C4 N5 4(4) 5_445 . . . Nd2 N6 C5 O3 -1.4(11) 5_445 . . . Nd2 N6 C5 N7 178.5(11) 5_445 . . . C1 N2 C6 N1 0(2) . . . . C1 N2 C6 N7 -177.3(14) . . . . C1 N3 C2 N1 2(2) . . . . C1 N3 C2 N4 -177.8(15) . . . . C2 N1 C4 N5 0(2) . . . . C2 N1 C4 N6 -179.6(15) . . . . C2 N1 C6 N2 -1(2) . . . . C2 N1 C6 N7 176.4(14) . . . . C2 N3 C1 Nd1 -176.5(15) . . . . C2 N3 C1 O1 178.8(14) . . . . C2 N3 C1 N2 -3(2) . . . . C2 N4 C3 Nd2 178.6(19) . . . . C2 N4 C3 O2 -179.2(17) . . . . C2 N4 C3 N5 4(3) . . . . C3 N4 C2 N1 -1(2) . . . . C3 N4 C2 N3 178.7(17) . . . . C3 N5 C4 N1 3(2) . . . . C3 N5 C4 N6 -177.6(17) . . . . C4 N1 C2 N3 179.5(13) . . . . C4 N1 C2 N4 -1(2) . . . . C4 N1 C6 N2 179.5(14) . . . . C4 N1 C6 N7 -3(2) . . . . C4 N5 C3 O2 178.0(16) . . . . C4 N5 C3 N4 -5(3) . . . . C4 N6 C5 Nd2 -179.1(18) . . . 5_445 C4 N6 C5 O3 179.5(14) . . . . C4 N6 C5 N7 -1(2) . . . . C5 N6 C4 N1 2(2) . . . . C5 N6 C4 N5 -177.3(14) . . . . C5 N7 C6 N1 4(2) . . . . C5 N7 C6 N2 -178.3(12) . . . . C6 N1 C2 N3 0(2) . . . . C6 N1 C2 N4 179.6(14) . . . . C6 N1 C4 N5 179.1(15) . . . . C6 N1 C4 N6 0(2) . . . . C6 N2 C1 O1 -179.9(13) . . . . C6 N2 C1 N3 2(2) . . . . C6 N7 C5 Nd1 176.4(15) . . . 5_445 C6 N7 C5 O3 177.3(12) . . . . C6 N7 C5 N6 -3(2) . . . . _cod_database_fobs_code 4350821