#------------------------------------------------------------------------------ #$Date: 2020-04-28 01:36:23 +0300 (Tue, 28 Apr 2020) $ #$Revision: 251198 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240405.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_7240405 loop_ _publ_author_name 'Yang, Zhen-Li' 'Qin, Jian' 'Yang , Jun- Qing' 'Zhang, Jianguo' _publ_section_title ; Synthesis and investigation alkaline energetic coordination polymers based on 1,2,3-triazole-4,5-dicarboxylic acid for green component of pyrotechnic ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00317D _journal_year 2020 _chemical_formula_moiety 'C4 H2 Cs N3 O4' _chemical_formula_sum 'C4 H2 Cs N3 O4' _chemical_formula_weight 289.00 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2019-11-07 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-11-30 deposited with the CCDC. 2020-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 97.8220(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.4707(6) _cell_length_b 10.5631(9) _cell_length_c 8.1634(7) _cell_measurement_reflns_used 1714 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.068 _cell_measurement_theta_min 3.099 _cell_volume 723.64(10) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 298.15 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.1287 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -2 _diffrn_reflns_number 1246 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 2.43 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 5.094 _exptl_absorpt_correction_T_max 0.3102 _exptl_absorpt_correction_T_min 0.2180 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour white _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 2.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.3 _refine_diff_density_max 5.017 _refine_diff_density_min -4.506 _refine_diff_density_rms 0.621 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 1246 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.1618 _refine_ls_R_factor_gt 0.0944 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1763P)^2^+7.6022P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2263 _refine_ls_wR_factor_ref 0.2655 _reflns_number_gt 943 _reflns_number_total 1246 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d0ce00317d1.cif _cod_data_source_block 140904a _cod_database_code 7240405 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.790(19) 0.210(19) 2. Fixed Uiso At 1.2 times of: All N(H) groups At 1.5 times of: All O(H) groups 3.a Riding coordinates: O2(H2) 3.b Aromatic/amide H refined with riding coordinates: N1(H1) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn Cs1 Cs 0.84640(10) 0.65229(12) 0.60392(11) 0.0317(6) Uani 1 d . . . N1 N 0.6573(12) 0.3103(17) 0.4115(14) 0.025(3) Uani 1 d . . . H1 H 0.5949 0.3636 0.3556 0.030 Uiso 1 calc . . R N2 N 0.7821(15) 0.3416(12) 0.5247(16) 0.028(3) Uani 1 d . . . N3 N 0.8452(13) 0.2430(16) 0.5951(14) 0.027(3) Uani 1 d . . . O1 O 0.4166(13) 0.1984(13) 0.1976(13) 0.033(3) Uani 1 d . . . O2 O 0.5216(12) 0.0027(11) 0.2664(13) 0.028(2) Uani 1 d . . . H2 H 0.5916 -0.0238 0.3374 0.043 Uiso 1 d . . R O3 O 0.7355(11) -0.0836(11) 0.4752(12) 0.030(2) Uani 1 d . . . O4 O 0.9111(14) -0.0177(12) 0.6839(14) 0.036(3) Uani 1 d . . . C1 C 0.5192(19) 0.1266(19) 0.278(2) 0.026(3) Uani 1 d . . . C2 C 0.6449(15) 0.188(2) 0.3989(16) 0.025(4) Uani 1 d . . . C3 C 0.7669(19) 0.1351(18) 0.515(2) 0.027(3) Uani 1 d . . . C4 C 0.807(2) 0.0013(18) 0.568(2) 0.029(4) Uani 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 Cs1 0.0270(8) 0.0376(11) 0.0295(8) 0.0051(3) 0.0001(5) 0.0021(3) N1 0.024(6) 0.023(8) 0.029(6) 0.001(5) 0.000(5) 0.000(5) N2 0.027(6) 0.029(8) 0.029(7) -0.001(5) 0.001(5) -0.004(5) N3 0.028(7) 0.023(9) 0.028(7) -0.004(5) -0.004(5) -0.003(5) O1 0.032(5) 0.030(6) 0.035(6) 0.006(5) -0.007(4) -0.001(5) O2 0.029(5) 0.026(6) 0.029(5) 0.002(5) -0.002(4) -0.001(4) O3 0.033(5) 0.025(6) 0.031(5) -0.002(5) -0.002(4) 0.003(5) O4 0.041(6) 0.024(6) 0.039(6) 0.000(5) -0.014(5) -0.001(5) C1 0.025(7) 0.025(8) 0.027(8) 0.004(7) 0.000(6) 0.003(7) C2 0.026(7) 0.022(10) 0.026(8) 0.003(5) 0.000(7) -0.003(6) C3 0.028(7) 0.024(9) 0.028(8) 0.005(6) -0.001(6) 0.000(6) C4 0.029(7) 0.025(10) 0.032(7) 0.007(7) -0.003(6) 0.002(7) 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' Cs Cs -0.3680 2.1192 '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 N2 Cs1 N2 95.2(3) . 3_766 ? N2 Cs1 N3 119.4(4) . 2_756 ? N2 Cs1 N3 109.6(3) . 3_766 ? N2 Cs1 N3 65.2(3) 3_766 2_756 ? N2 Cs1 O2 153.3(3) 3_766 4_566 ? N2 Cs1 O2 61.2(3) . 4_566 ? N2 Cs1 O4 85.1(3) 3_766 1_565 ? N2 Cs1 O4 179.3(3) . 1_565 ? N2 Cs1 C4 160.2(3) . 1_565 ? N2 Cs1 C4 91.8(3) 3_766 1_565 ? N3 Cs1 N2 21.3(3) 3_766 3_766 ? N3 Cs1 N3 72.47(19) 3_766 2_756 ? N3 Cs1 O2 170.3(3) 3_766 4_566 ? N3 Cs1 O2 113.8(3) 2_756 4_566 ? N3 Cs1 O4 61.3(3) 2_756 1_565 ? N3 Cs1 O4 70.5(3) 3_766 1_565 ? N3 Cs1 C4 73.0(4) 3_766 1_565 ? N3 Cs1 C4 80.4(4) 2_756 1_565 ? O1 Cs1 N2 147.0(3) 3_666 3_766 ? O1 Cs1 N2 117.0(3) 3_666 . ? O1 Cs1 N2 109.8(3) 2_655 3_766 ? O1 Cs1 N2 85.5(3) 2_655 . ? O1 Cs1 N3 94.8(3) 2_655 3_766 ? O1 Cs1 N3 154.5(4) 2_655 2_756 ? O1 Cs1 N3 132.8(3) 3_666 3_766 ? O1 Cs1 N3 90.8(3) 3_666 2_756 ? O1 Cs1 O1 81.8(2) 2_655 3_666 ? O1 Cs1 O2 56.0(3) 3_666 4_566 ? O1 Cs1 O2 82.1(3) 2_655 4_566 ? O1 Cs1 O3 51.5(3) 3_666 4_566 ? O1 Cs1 O3 119.0(3) 2_655 4_566 ? O1 Cs1 O4 62.9(3) 3_666 1_565 ? O1 Cs1 O4 93.9(3) 2_655 1_565 ? O1 Cs1 C4 74.7(4) 2_655 1_565 ? O1 Cs1 C4 60.6(4) 3_666 1_565 ? O2 Cs1 C4 114.6(3) 4_566 1_565 ? O3 Cs1 N2 84.6(3) 4_566 . ? O3 Cs1 N2 130.9(3) 4_566 3_766 ? O3 Cs1 N2 97.3(3) 1_565 3_766 ? O3 Cs1 N2 141.3(3) 1_565 . ? O3 Cs1 N3 72.4(3) 4_566 2_756 ? O3 Cs1 N3 99.0(3) 1_565 2_756 ? O3 Cs1 N3 144.7(2) 4_566 3_766 ? O3 Cs1 N3 76.3(3) 1_565 3_766 ? O3 Cs1 O1 62.8(3) 1_565 3_666 ? O3 Cs1 O1 55.9(3) 1_565 2_655 ? O3 Cs1 O2 41.6(2) 4_566 4_566 ? O3 Cs1 O2 108.9(3) 1_565 4_566 ? O3 Cs1 O3 113.1(3) 1_565 4_566 ? O3 Cs1 O4 38.0(2) 1_565 1_565 ? O3 Cs1 O4 95.7(3) 4_566 1_565 ? O3 Cs1 C4 104.6(3) 4_566 1_565 ? O3 Cs1 C4 18.9(3) 1_565 1_565 ? O4 Cs1 N2 67.6(3) 2_756 . ? O4 Cs1 N2 67.4(3) 2_756 3_766 ? O4 Cs1 N3 51.8(4) 2_756 2_756 ? O4 Cs1 N3 87.8(3) 2_756 3_766 ? O4 Cs1 O1 116.3(3) 2_756 3_666 ? O4 Cs1 O1 152.1(3) 2_756 2_655 ? O4 Cs1 O2 90.7(3) 2_756 4_566 ? O4 Cs1 O2 118.8(3) 1_565 4_566 ? O4 Cs1 O3 67.4(3) 2_756 4_566 ? O4 Cs1 O3 150.3(3) 2_756 1_565 ? O4 Cs1 O4 113.08(16) 2_756 1_565 ? O4 Cs1 C4 19.2(3) 1_565 1_565 ? O4 Cs1 C4 132.1(3) 2_756 1_565 ? N2 N1 H1 124.9 . . ? C2 N1 H1 124.9 . . ? C2 N1 N2 110.3(12) . . ? Cs1 N2 Cs1 84.8(3) . 3_766 ? N1 N2 Cs1 117.5(10) . . ? N1 N2 Cs1 117.3(8) . 3_766 ? N3 N2 Cs1 131.5(9) . . ? N3 N2 Cs1 78.9(8) . 3_766 ? N3 N2 N1 110.5(13) . . ? Cs1 N3 Cs1 82.9(2) 3_766 2_746 ? N2 N3 Cs1 140.9(10) . 2_746 ? N2 N3 Cs1 79.8(8) . 3_766 ? N2 N3 C3 107.8(11) . . ? C3 N3 Cs1 111.2(10) . 2_746 ? C3 N3 Cs1 112.1(9) . 3_766 ? Cs1 O1 Cs1 90.3(3) 2_645 3_666 ? C1 O1 Cs1 119.1(10) . 3_666 ? C1 O1 Cs1 133.0(11) . 2_645 ? Cs1 O2 H2 65.8 4_565 . ? C1 O2 Cs1 120.1(9) . 4_565 ? C1 O2 H2 107.8 . . ? Cs1 O3 Cs1 90.1(3) 1_545 4_565 ? C4 O3 Cs1 109.7(9) . 1_545 ? C4 O3 Cs1 121.0(10) . 4_565 ? Cs1 O4 Cs1 138.2(4) 2_746 1_545 ? C4 O4 Cs1 134.2(11) . 2_746 ? C4 O4 Cs1 86.7(10) . 1_545 ? O1 C1 O2 125.0(16) . . ? O1 C1 C2 117.3(17) . . ? O2 C1 C2 117.7(14) . . ? N1 C2 C1 121.8(14) . . ? N1 C2 C3 107.2(13) . . ? C3 C2 C1 131.0(19) . . ? N3 C3 C4 123.1(13) . . ? C2 C3 N3 103.9(15) . . ? C2 C3 C4 132.8(16) . . ? O3 C4 Cs1 51.5(8) . 1_545 ? O3 C4 C3 115.0(14) . . ? O4 C4 Cs1 74.2(10) . 1_545 ? O4 C4 O3 125.6(16) . . ? O4 C4 C3 119.3(16) . . ? C3 C4 Cs1 166.4(11) . 1_545 ? 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 Cs1 N2 3.451(12) 3_766 ? Cs1 N2 3.374(13) . ? Cs1 N3 3.441(12) 3_766 ? Cs1 N3 3.469(11) 2_756 ? Cs1 O1 3.125(10) 2_655 ? Cs1 O1 3.326(12) 3_666 ? Cs1 O2 3.606(11) 4_566 ? Cs1 O3 3.082(12) 1_565 ? Cs1 O3 3.372(10) 4_566 ? Cs1 O4 3.078(12) 2_756 ? Cs1 O4 3.575(13) 1_565 ? Cs1 C4 3.710(19) 1_565 ? N1 H1 0.8600 . ? N1 N2 1.347(17) . ? N1 C2 1.30(3) . ? N2 Cs1 3.451(12) 3_766 ? N2 N3 1.27(2) . ? N3 Cs1 3.441(12) 3_766 ? N3 Cs1 3.469(11) 2_746 ? N3 C3 1.43(2) . ? O1 Cs1 3.125(10) 2_645 ? O1 Cs1 3.326(12) 3_666 ? O1 C1 1.27(2) . ? O2 Cs1 3.606(11) 4_565 ? O2 H2 0.8200 . ? O2 C1 1.31(2) . ? O3 Cs1 3.372(10) 4_565 ? O3 Cs1 3.082(12) 1_545 ? O3 C4 1.27(2) . ? O4 Cs1 3.078(12) 2_746 ? O4 Cs1 3.575(13) 1_545 ? O4 C4 1.22(2) . ? C1 C2 1.50(2) . ? C2 C3 1.42(2) . ? C3 C4 1.50(3) . ? C4 Cs1 3.710(19) 1_545 ? 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 Cs1 N2 N3 Cs1 -72.8(9) . . . 3_766 ? Cs1 N2 N3 Cs1 -8(2) . . . 2_746 ? Cs1 N2 N3 Cs1 65.1(12) 3_766 . . 2_746 ? Cs1 N2 N3 C3 -110.1(10) 3_766 . . . ? Cs1 N2 N3 C3 177.1(9) . . . . ? Cs1 N3 C3 C2 179.4(9) 2_746 . . . ? Cs1 N3 C3 C2 -89.8(11) 3_766 . . . ? Cs1 N3 C3 C4 95.4(15) 3_766 . . . ? Cs1 N3 C3 C4 4.6(17) 2_746 . . . ? Cs1 O1 C1 O2 -11(2) 2_645 . . . ? Cs1 O1 C1 O2 110.4(15) 3_666 . . . ? Cs1 O1 C1 C2 -68.5(16) 3_666 . . . ? Cs1 O1 C1 C2 169.8(9) 2_645 . . . ? Cs1 O2 C1 O1 114.6(15) 4_565 . . . ? Cs1 O2 C1 C2 -66.6(15) 4_565 . . . ? Cs1 O3 C4 Cs1 -102.6(9) 4_565 . . 1_545 ? Cs1 O3 C4 O4 4(2) 1_545 . . . ? Cs1 O3 C4 O4 -98.7(19) 4_565 . . . ? Cs1 O3 C4 C3 75.8(15) 4_565 . . . ? Cs1 O3 C4 C3 178.4(11) 1_545 . . . ? Cs1 O4 C4 Cs1 170.1(14) 2_746 . . 1_545 ? Cs1 O4 C4 O3 -3.2(17) 1_545 . . . ? Cs1 O4 C4 O3 166.9(10) 2_746 . . . ? Cs1 O4 C4 C3 -7(3) 2_746 . . . ? Cs1 O4 C4 C3 -177.5(14) 1_545 . . . ? N1 N2 N3 Cs1 -179.7(9) . . . 2_746 ? N1 N2 N3 Cs1 115.2(10) . . . 3_766 ? N1 N2 N3 C3 5.1(16) . . . . ? N1 C2 C3 N3 1.1(16) . . . . ? N1 C2 C3 C4 175.2(16) . . . . ? N2 Cs1 N2 Cs1 0.0 3_766 . . 3_766 ? N2 Cs1 N2 N1 -118.2(10) 3_766 . . . ? N2 Cs1 N2 N3 70.3(11) 3_766 . . . ? N2 N1 C2 C1 -178.2(13) . . . . ? N2 N1 C2 C3 1.8(16) . . . . ? N2 N3 C3 C2 -3.8(15) . . . . ? N2 N3 C3 C4 -178.6(14) . . . . ? N3 Cs1 N2 Cs1 -64.4(4) 2_756 . . 3_766 ? N3 Cs1 N2 Cs1 16.1(3) 3_766 . . 3_766 ? N3 Cs1 N2 N1 177.5(9) 2_756 . . . ? N3 Cs1 N2 N1 -102.1(9) 3_766 . . . ? N3 Cs1 N2 N3 86.3(12) 3_766 . . . ? N3 Cs1 N2 N3 5.9(14) 2_756 . . . ? N3 C3 C4 Cs1 -169(4) . . . 1_545 ? N3 C3 C4 O3 -174.6(14) . . . . ? N3 C3 C4 O4 0(2) . . . . ? O1 Cs1 N2 Cs1 -172.1(2) 3_666 . . 3_766 ? O1 Cs1 N2 Cs1 109.6(3) 2_655 . . 3_766 ? O1 Cs1 N2 N1 69.8(10) 3_666 . . . ? O1 Cs1 N2 N1 -8.6(9) 2_655 . . . ? O1 Cs1 N2 N3 179.8(12) 2_655 . . . ? O1 Cs1 N2 N3 -101.8(12) 3_666 . . . ? O1 C1 C2 N1 -5(2) . . . . ? O1 C1 C2 C3 174.5(17) . . . . ? O2 Cs1 N2 Cs1 -167.0(4) 4_566 . . 3_766 ? O2 Cs1 N2 N1 74.8(9) 4_566 . . . ? O2 Cs1 N2 N3 -96.7(12) 4_566 . . . ? O2 C1 C2 N1 175.7(13) . . . . ? O2 C1 C2 C3 -4(2) . . . . ? O3 Cs1 N2 Cs1 108.6(4) 1_565 . . 3_766 ? O3 Cs1 N2 Cs1 -130.7(3) 4_566 . . 3_766 ? O3 Cs1 N2 N1 111.2(10) 4_566 . . . ? O3 Cs1 N2 N1 -9.6(12) 1_565 . . . ? O3 Cs1 N2 N3 178.8(10) 1_565 . . . ? O3 Cs1 N2 N3 -60.4(12) 4_566 . . . ? O4 Cs1 N2 Cs1 110(25) 1_565 . . 3_766 ? O4 Cs1 N2 Cs1 -63.0(3) 2_756 . . 3_766 ? O4 Cs1 N2 N1 -8(26) 1_565 . . . ? O4 Cs1 N2 N1 178.9(10) 2_756 . . . ? O4 Cs1 N2 N3 -180(100) 1_565 . . . ? O4 Cs1 N2 N3 7.3(12) 2_756 . . . ? C1 C2 C3 N3 -178.8(15) . . . . ? C1 C2 C3 C4 -5(3) . . . . ? C2 N1 N2 Cs1 83.3(12) . . . 3_766 ? C2 N1 N2 Cs1 -177.8(8) . . . . ? C2 N1 N2 N3 -4.5(16) . . . . ? C2 C3 C4 Cs1 18(6) . . . 1_545 ? C2 C3 C4 O3 12(3) . . . . ? C2 C3 C4 O4 -172.7(17) . . . . ? C4 Cs1 N2 Cs1 110.2(10) 1_565 . . 3_766 ? C4 Cs1 N2 N1 -7.9(17) 1_565 . . . ? C4 Cs1 N2 N3 -179.5(11) 1_565 . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.790(19) 2 0.210(19)