#------------------------------------------------------------------------------ #$Date: 2017-05-06 01:17:52 +0300 (Sat, 06 May 2017) $ #$Revision: 196482 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056069.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_7056069 loop_ _publ_author_name 'Liu, Yu-Ling' 'Wu, De-Hong' 'Wang, Zhongxia' 'Zhang, Yi' _publ_section_title ; Switchings of dielectric constant, second harmonic generation and polarization in a polar hybrid cyanometallate crystal ; _journal_issue 8 _journal_name_full 'New J. Chem.' _journal_page_first 3211 _journal_paper_doi 10.1039/C6NJ03973A _journal_volume 41 _journal_year 2017 _chemical_formula_moiety 'C6 Co N6, 2(C3 H4 N S), H3 O' _chemical_formula_sum 'C12 H11 Co N8 O S2' _chemical_formula_weight 406.34 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-03-17 deposited with the CCDC. 2017-03-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.71(6) _cell_length_b 8.70(3) _cell_length_c 13.25(4) _cell_measurement_reflns_used 488 _cell_measurement_temperature 203(2) _cell_measurement_theta_max 27.4855 _cell_measurement_theta_min 1.5369 _cell_volume 1811(11) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 203(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Saturn724+ (4x4 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1349 _diffrn_reflns_av_unetI/netI 0.1304 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 12170 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.523 _diffrn_reflns_theta_min 2.341 _exptl_absorpt_coefficient_mu 1.195 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.6782 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T.(1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour light-yellow _exptl_crystal_density_diffrn 1.490 _exptl_crystal_description block _exptl_crystal_F_000 756 _exptl_crystal_size_max 0.3500 _exptl_crystal_size_mid 0.2300 _exptl_crystal_size_min 0.2000 _refine_diff_density_max 2.700 _refine_diff_density_min -1.121 _refine_diff_density_rms 0.242 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.04(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 218 _refine_ls_number_reflns 4109 _refine_ls_number_restraints 133 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.1365 _refine_ls_R_factor_gt 0.1198 _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^)+(0.1805P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3049 _refine_ls_wR_factor_ref 0.3222 _reflns_Friedel_coverage 0.914 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 2945 _reflns_number_total 4109 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6nj03973a2.cif _cod_data_source_block 203K _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7056069--7056070.cif. ; _cod_database_code 7056069 _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 P1 New: Pca21 CELL 0.71073 15.7100 8.7000 13.2500 90.000 90.000 90.000 ZERR 1 0.0600 0.0300 0.0400 0.000 0.000 0.000 LATT -1 SYMM - X , - Y , 0.50000 + Z SYMM 0.50000 - X , Y , 0.50000 + Z SYMM 0.50000 + X , - Y , Z SFAC C H Co N O S UNIT 64 0 4 24 4 4 L.S. 10 ACTA BOND $H FMAP 2 PLAN 10 conf htab eqiv $1 -x, -y+2, z-1/2 eqiv $2 -x+1/2, y, z-1/2 eqiv $3 x+1/2, -y+1, z eqiv $4 x+1/2, -y+2, z htab n7 n4_$1 htab n8 n5_$2 htab o1 n6_$3 htab o1 n1 htab o1 n2_$4 twin simu 0.01 WGHT 0.180500 BASF 0.03660 FVAR 0.40535 C1 1 0.194973 0.739458 0.436708 11.00000 0.03318 0.03368 = 0.03249 0.00312 -0.00263 -0.00051 C2 1 0.030108 0.875314 0.429134 11.00000 0.02976 0.02058 = 0.02983 -0.00037 0.00426 -0.00875 C3 1 -0.009663 0.725474 0.594708 11.00000 0.03494 0.02472 = 0.01957 -0.00059 -0.00264 0.00537 C4 1 0.123170 0.903141 0.593605 11.00000 0.00516 0.03690 = 0.02262 0.01112 -0.00554 -0.00377 C5 1 0.141764 0.591221 0.606089 11.00000 0.01218 0.04518 = 0.03203 -0.00805 -0.01017 0.00615 C6 1 0.043796 0.567214 0.437722 11.00000 0.01565 0.03740 = 0.03340 0.00008 0.00435 0.00210 C7 1 0.031601 0.667844 0.164069 11.00000 0.05481 0.05054 = 0.04501 -0.00564 0.00020 -0.01130 AFIX 43 H7A 2 -0.011386 0.594353 0.164425 11.00000 -1.20000 AFIX 0 C8 1 0.161850 0.826602 0.161862 11.00000 0.00991 0.04206 = 0.04729 0.00137 0.01110 -0.00294 AFIX 43 H8A 2 0.216237 0.868712 0.159956 11.00000 -1.20000 AFIX 0 C9 1 0.095660 0.896587 0.161941 11.00000 0.00815 0.04349 = 0.04412 -0.00182 0.00686 -0.00554 AFIX 43 H9A 2 0.094325 1.003457 0.161937 11.00000 -1.20000 AFIX 0 C10 1 0.321457 0.318807 0.422183 11.00000 0.04693 0.06245 = 0.04754 0.02126 -0.00529 -0.01398 AFIX 43 H10A 2 0.374485 0.362286 0.434767 11.00000 -1.20000 AFIX 0 C11 1 0.203017 0.256344 0.328214 11.00000 0.05094 0.05374 = 0.03432 0.02082 -0.01039 -0.01564 AFIX 43 H11A 2 0.168003 0.253907 0.271641 11.00000 -1.20000 AFIX 0 C12 1 0.186451 0.178389 0.421554 11.00000 0.04074 0.05967 = 0.04259 0.02482 -0.01989 -0.01953 AFIX 43 H12A 2 0.138612 0.118888 0.435075 11.00000 -1.20000 AFIX 0 CO1 3 0.089139 0.732257 0.515239 11.00000 0.02953 0.02601 = 0.01666 0.00179 -0.00047 0.00155 N1 4 0.258080 0.746385 0.401154 11.00000 0.03682 0.04222 = 0.03935 0.00342 0.00560 0.00150 N2 4 -0.006016 0.969152 0.384550 11.00000 0.04117 0.03863 = 0.03739 0.01475 0.00066 -0.00568 N3 4 -0.073279 0.711822 0.643078 11.00000 0.01446 0.05258 = 0.04454 0.00743 0.00547 -0.00964 N4 4 0.142839 1.010488 0.640722 11.00000 0.02890 0.04256 = 0.03295 -0.00475 0.00204 -0.00385 N5 4 0.170186 0.509905 0.665425 11.00000 0.03752 0.04265 = 0.04875 0.01081 -0.01236 0.00750 N6 4 0.009441 0.464580 0.397300 11.00000 0.04716 0.03107 = 0.04258 -0.01742 -0.00653 -0.00596 N7 4 0.018247 0.806027 0.162043 11.00000 0.02813 0.05601 = 0.03525 -0.00445 -0.00231 0.01545 AFIX 43 H7B 2 -0.031918 0.845550 0.160804 11.00000 -1.20000 AFIX 0 N8 4 0.278257 0.334847 0.335204 11.00000 0.05185 0.05773 = 0.03629 0.02378 -0.00399 -0.00319 AFIX 43 H8B 2 0.296872 0.391274 0.286697 11.00000 -1.20000 AFIX 0 O1 5 0.416181 0.772970 0.337214 11.00000 0.02880 0.03313 = 0.03767 -0.01126 0.00281 -0.00764 AFIX 3 H1A 2 0.446300 0.698821 0.358874 11.00000 -1.20000 H1B 2 0.366061 0.764361 0.360714 11.00000 -1.20000 H1C 2 0.437900 0.857121 0.357194 11.00000 -1.20000 AFIX 0 S1 6 0.135601 0.624405 0.166143 11.00000 0.01826 0.04585 = 0.07368 0.00460 0.00129 0.00234 S2 6 0.268085 0.211497 0.504266 11.00000 0.05061 0.07280 = 0.04215 0.01708 -0.01002 -0.01777 HKLF 4 1 0.0000 0.0000 -1.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 REM 1 in P1 New: Pca21 REM R1 = 0.1198 for 2945 Fo > 4sig(Fo) and 0.1365 for all 4109 data REM 218 parameters refined using 133 restraints END WGHT 0.1805 0.0000 REM Instructions for potential hydrogen bonds EQIV $5 -x, -y+1, z-1/2 HTAB C7 N5_$5 HTAB C8 N4_$2 HTAB C9 N3_$1 HTAB C10 N6_$3 HTAB C11 N3_$5 HTAB N7 N4_$1 HTAB N8 N5_$2 HTAB O1 N6_$3 HTAB O1 N1 HTAB O1 N2_$4 REM Highest difference peak 3.447, deepest hole -1.121, 1-sigma level 0.242 Q1 1 0.0498 0.7677 0.5167 11.00000 0.05 3.45 Q2 1 0.2173 0.2629 0.5084 11.00000 0.05 1.71 Q3 1 0.0707 0.5996 0.1649 11.00000 0.05 1.66 Q4 1 -0.0077 0.7358 0.1693 11.00000 0.05 1.58 Q5 1 0.3694 0.7352 0.3444 11.00000 0.05 1.13 Q6 1 0.0871 0.5752 0.5943 11.00000 0.05 0.98 Q7 1 0.2841 0.1907 0.3337 11.00000 0.05 0.90 Q8 1 -0.1106 0.7712 0.6634 11.00000 0.05 0.87 Q9 1 0.1720 0.7985 0.1731 11.00000 0.05 0.83 Q10 1 0.0748 0.9223 0.4365 11.00000 0.05 0.82 ; _shelx_res_checksum 33948 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, 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 C1 C 0.1950(11) 0.7395(17) 0.4367(13) 0.033(3) Uani 1 1 d . U C2 C 0.0301(9) 0.8753(16) 0.4291(11) 0.027(3) Uani 1 1 d . U C3 C -0.0097(10) 0.7255(15) 0.5947(11) 0.026(3) Uani 1 1 d . U C4 C 0.1232(7) 0.9031(16) 0.5936(9) 0.022(2) Uani 1 1 d . U C5 C 0.1418(8) 0.5912(18) 0.6061(11) 0.030(3) Uani 1 1 d . U C6 C 0.0438(9) 0.5672(18) 0.4377(11) 0.029(3) Uani 1 1 d . U C7 C 0.0316(13) 0.668(2) 0.1641(14) 0.050(4) Uani 1 1 d . U H7A H -0.0114 0.5944 0.1644 0.060 Uiso 1 1 calc R U C8 C 0.1618(8) 0.8266(19) 0.1619(12) 0.033(3) Uani 1 1 d . U H8A H 0.2162 0.8687 0.1600 0.040 Uiso 1 1 calc R U C9 C 0.0957(7) 0.8966(19) 0.1619(12) 0.032(3) Uani 1 1 d . U H9A H 0.0943 1.0035 0.1619 0.038 Uiso 1 1 calc R U C10 C 0.3215(13) 0.319(3) 0.4222(15) 0.052(4) Uani 1 1 d . U H10A H 0.3745 0.3623 0.4348 0.063 Uiso 1 1 calc R U C11 C 0.2030(13) 0.2563(19) 0.3282(15) 0.046(4) Uani 1 1 d . U H11A H 0.1680 0.2539 0.2716 0.056 Uiso 1 1 calc R U C12 C 0.1865(12) 0.178(2) 0.4216(13) 0.048(4) Uani 1 1 d . U H12A H 0.1386 0.1189 0.4351 0.057 Uiso 1 1 calc R U Co1 Co 0.08914(11) 0.73226(17) 0.51524(18) 0.0241(5) Uani 1 1 d . U N1 N 0.2581(10) 0.7464(14) 0.4012(13) 0.039(3) Uani 1 1 d . U N2 N -0.0060(9) 0.9692(17) 0.3846(11) 0.039(3) Uani 1 1 d . U N3 N -0.0733(8) 0.7118(17) 0.6431(12) 0.037(3) Uani 1 1 d . U N4 N 0.1428(8) 1.0105(16) 0.6407(10) 0.035(3) Uani 1 1 d . U N5 N 0.1702(9) 0.5099(16) 0.6654(12) 0.043(3) Uani 1 1 d . U N6 N 0.0094(10) 0.4646(16) 0.3973(11) 0.040(3) Uani 1 1 d . U N7 N 0.0182(8) 0.8060(19) 0.1620(11) 0.040(3) Uani 1 1 d . U H7B H -0.0319 0.8455 0.1608 0.048 Uiso 1 1 calc R U N8 N 0.2783(10) 0.3348(19) 0.3352(11) 0.049(3) Uani 1 1 d . U H8B H 0.2969 0.3913 0.2867 0.058 Uiso 1 1 calc R U O1 O 0.4162(7) 0.7730(11) 0.3372(10) 0.033(3) Uani 1 1 d . . H1A H 0.4463 0.6988 0.3589 0.040 Uiso 1 1 d R U H1B H 0.3661 0.7644 0.3607 0.040 Uiso 1 1 d R U H1C H 0.4379 0.8571 0.3572 0.040 Uiso 1 1 d R U S1 S 0.1356(2) 0.6244(5) 0.1661(4) 0.0459(11) Uani 1 1 d . U S2 S 0.2681(3) 0.2115(6) 0.5043(4) 0.0552(14) Uani 1 1 d . U 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 C1 0.033(7) 0.034(7) 0.032(7) 0.003(6) -0.003(6) -0.001(6) C2 0.030(6) 0.021(6) 0.030(6) 0.000(5) 0.004(5) -0.009(5) C3 0.035(7) 0.025(6) 0.020(6) -0.001(5) -0.003(5) 0.005(5) C4 0.005(5) 0.037(6) 0.023(5) 0.011(5) -0.006(4) -0.004(4) C5 0.012(5) 0.045(7) 0.032(6) -0.008(6) -0.010(5) 0.006(5) C6 0.016(6) 0.037(7) 0.033(6) 0.000(6) 0.004(5) 0.002(5) C7 0.055(8) 0.051(8) 0.045(7) -0.006(7) 0.000(7) -0.011(7) C8 0.010(5) 0.042(7) 0.047(7) 0.001(6) 0.011(5) -0.003(5) C9 0.008(5) 0.043(7) 0.044(7) -0.002(6) 0.007(5) -0.006(5) C10 0.047(8) 0.062(8) 0.048(7) 0.021(7) -0.005(7) -0.014(7) C11 0.051(8) 0.054(8) 0.034(7) 0.021(6) -0.010(6) -0.016(6) C12 0.041(7) 0.060(8) 0.043(7) 0.025(7) -0.020(6) -0.020(7) Co1 0.0295(9) 0.0260(9) 0.0167(8) 0.0018(11) -0.0005(9) 0.0015(7) N1 0.037(7) 0.042(8) 0.039(8) 0.003(6) 0.006(6) 0.001(6) N2 0.041(8) 0.039(8) 0.037(7) 0.015(6) 0.001(6) -0.006(6) N3 0.014(6) 0.053(8) 0.045(8) 0.007(6) 0.005(5) -0.010(5) N4 0.029(6) 0.043(7) 0.033(6) -0.005(6) 0.002(5) -0.004(5) N5 0.038(7) 0.043(7) 0.049(8) 0.011(7) -0.012(7) 0.008(6) N6 0.047(8) 0.031(8) 0.043(7) -0.017(6) -0.007(6) -0.006(6) N7 0.028(6) 0.056(7) 0.035(6) -0.004(6) -0.002(5) 0.015(5) N8 0.052(7) 0.058(8) 0.036(6) 0.024(6) -0.004(6) -0.003(6) O1 0.029(6) 0.033(6) 0.038(7) -0.011(5) 0.003(4) -0.008(4) S1 0.0183(15) 0.046(2) 0.074(3) 0.005(2) 0.001(2) 0.0023(16) S2 0.051(3) 0.073(3) 0.042(3) 0.017(3) -0.010(2) -0.018(2) 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' Co Co 0.3494 0.9721 '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' S S 0.1246 0.1234 '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 N1 C1 Co1 173.3(17) N2 C2 Co1 174.2(14) N3 C3 Co1 175.8(13) N4 C4 Co1 178.5(12) N5 C5 Co1 175.7(14) N6 C6 Co1 173.1(14) N7 C7 S1 112.9(15) N7 C7 H7A 123.5 S1 C7 H7A 123.5 C9 C8 S1 107.1(12) C9 C8 H8A 126.4 S1 C8 H8A 126.4 C8 C9 N7 116.7(16) C8 C9 H9A 121.6 N7 C9 H9A 121.6 N8 C10 S2 111.4(15) N8 C10 H10A 124.3 S2 C10 H10A 124.3 N8 C11 C12 109.5(16) N8 C11 H11A 125.2 C12 C11 H11A 125.2 C11 C12 S2 109.7(14) C11 C12 H12A 125.2 S2 C12 H12A 125.2 C3 Co1 C4 87.2(6) C3 Co1 C6 88.3(6) C4 Co1 C6 174.4(6) C3 Co1 C5 89.1(6) C4 Co1 C5 92.1(7) C6 Co1 C5 91.0(7) C3 Co1 C2 87.4(6) C4 Co1 C2 87.3(6) C6 Co1 C2 89.3(7) C5 Co1 C2 176.5(6) C3 Co1 C1 177.9(7) C4 Co1 C1 91.5(6) C6 Co1 C1 93.2(7) C5 Co1 C1 89.3(7) C2 Co1 C1 94.2(7) C7 N7 C9 113.0(15) C7 N7 H7B 123.5 C9 N7 H7B 123.5 C10 N8 C11 116.2(15) C10 N8 H8B 121.9 C11 N8 H8B 121.9 H1A O1 H1B 109.0 H1A O1 H1C 109.0 H1B O1 H1C 109.5 C7 S1 C8 90.1(8) C10 S2 C12 93.1(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.10(2) C1 Co1 1.962(18) C2 N2 1.16(2) C2 Co1 1.926(16) C3 N3 1.19(2) C3 Co1 1.877(16) C4 N4 1.165(19) C4 Co1 1.891(15) C5 N5 1.148(19) C5 Co1 1.907(15) C6 N6 1.17(2) C6 Co1 1.904(16) C7 N7 1.22(3) C7 S1 1.68(2) C7 H7A 0.9300 C8 C9 1.20(2) C8 S1 1.808(18) C8 H8A 0.9300 C9 N7 1.45(2) C9 H9A 0.9300 C10 N8 1.34(2) C10 S2 1.66(2) C10 H10A 0.9300 C11 N8 1.37(2) C11 C12 1.43(2) C11 H11A 0.9300 C12 S2 1.711(18) C12 H12A 0.9300 N7 H7B 0.8600 N8 H8B 0.8600 O1 H1A 0.8499 O1 H1B 0.8500 O1 H1C 0.8500 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 N7 H7B N4 0.86 2.16 3.01(2) 166.5 2_574 N8 H8B N5 0.86 1.98 2.83(2) 173.5 3_554 O1 H1A N6 0.85 1.81 2.655(19) 176.4 4_565 O1 H1B N1 0.85 1.79 2.63(2) 176.0 . O1 H1C N2 0.85 1.79 2.631(19) 171.8 4_575 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 S1 C8 C9 N7 -1.9(19) N8 C11 C12 S2 -1(2) S1 C7 N7 C9 0.0(19) C8 C9 N7 C7 1(2) S2 C10 N8 C11 -3(3) C12 C11 N8 C10 3(3) N7 C7 S1 C8 -0.8(14) C9 C8 S1 C7 1.6(14) N8 C10 S2 C12 2.1(19) C11 C12 S2 C10 -0.6(18)