#------------------------------------------------------------------------------ #$Date: 2024-05-24 02:11:39 +0300 (Fri, 24 May 2024) $ #$Revision: 292010 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571705.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_1571705 loop_ _publ_author_name 'Ramalhete, Susana' 'Green, Hayley' 'Angulo, Jes\'us' 'Iuga, Dinu' 'F\'abi\'an, L\'aszl\'o' 'Lloyd, Gareth O.' 'Khimyak, Yaroslav Z.' _publ_section_title ; Probing assembly/disassembly of ordered molecular hydrogels ; _journal_name_full 'Faraday Discussions' _journal_paper_doi 10.1039/D4FD00081A _journal_year 2024 _chemical_absolute_configuration syn _chemical_formula_moiety '2(C9 H12 N2 O2), 3(H2 O)' _chemical_formula_sum 'C18 H30 N4 O7' _chemical_formula_weight 414.46 _chemical_name_systematic 4-aminophenylalanine _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2016-08-08 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _audit_update_record ; 2024-04-22 deposited with the CCDC. 2024-05-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.681(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.9813(9) _cell_length_b 11.3702(15) _cell_length_c 14.985(2) _cell_measurement_reflns_used 2454 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.50 _cell_measurement_theta_min 3.26 _cell_volume 1017.0(2) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.15 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0620 _diffrn_reflns_Laue_measured_fraction_full 0.962 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2591 _diffrn_reflns_point_group_measured_fraction_full 0.507 _diffrn_reflns_point_group_measured_fraction_max 0.520 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 25.776 _diffrn_reflns_theta_min 1.362 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.994 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. For component 1: wR2(int) was 0.0849 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.78. The \l/2 correction factor is Not present Final HKLF 4 output contains 17879 reflections, Rint = 0.1228 (3378 with I > 3sig(I), Rint = 0.0726) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.353 _exptl_crystal_description needle _exptl_crystal_F_000 444 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.414 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.084 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack -1(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 277 _refine_ls_number_reflns 2591 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0573 _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^)+(0.1105P)^2^+0.2343P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1576 _refine_ls_wR_factor_ref 0.1654 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_number_gt 2295 _reflns_number_total 2591 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4fd00081a2.cif _cod_data_source_block 5529 _cod_database_code 1571705 _shelxl_version_number 2014/6 _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. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.470(9) 0.461(5) 0.069(7) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups At 1.5 times of: All O(H,H) groups 3. Restrained distances O1-Hb 1.9 with sigma of 0.02 O002-Ha 1.9 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uanis(C00R) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.2 Uanis(C00E) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2 5.a Free rotating group: O005(H00y,H), O006(H00z,Ha), O009(H00,Hb) 5.b Rotating group: N007(H00a,H00b), N00D(H00n,H00o) 5.c Ternary CH refined with riding coordinates: C00I(H00r), C00P(H00P) 5.d Secondary CH2 refined with riding coordinates: C00N(H00f,H00h), C00Q(H00v,H00w) 5.e Aromatic/amide H refined with riding coordinates: C00G(H00G), C00H(H00q), C00K(H00K), C00L(H00L), C00M(H00s), C00O(H00u), C00S(H00x), C00T(H00T) 5.f Idealised Me refined as rotating group: N008(H00i,H00j,H00m), N00B(H00c,H00d,H00e) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 O001 O 0.9037(11) 0.3723(5) 0.0232(3) 0.0209(13) Uani 1 1 d . . . . . O002 O 0.8815(10) 0.6021(5) 0.4859(3) 0.0190(13) Uani 1 1 d D . . . . O003 O 0.7062(10) 0.4564(4) 0.4086(3) 0.0194(12) Uani 1 1 d . . . . . O005 O 0.8775(11) 0.1696(5) -0.0807(4) 0.0240(13) Uani 1 1 d . . . . . H00Y H 0.8805 0.2326 -0.0500 0.036 Uiso 1 1 d G . . . . H H 1.0103 0.1444 -0.0847 0.036 Uiso 1 1 d G . . . . O006 O 0.8969(11) 0.8119(5) 0.5837(4) 0.0271(15) Uani 1 1 d . . . . . H00Z H 1.0304 0.8378 0.5849 0.041 Uiso 1 1 d G . . . . HA H 0.8908 0.7450 0.5585 0.041 Uiso 1 1 d DG . . . . N007 N 0.5797(15) 0.8527(6) -0.2465(4) 0.0219(16) Uani 1 1 d . . . . . H00A H 0.4850 0.8675 -0.2937 0.026 Uiso 1 1 d GR . . . . H00B H 0.7168 0.8579 -0.2650 0.026 Uiso 1 1 d GR . . . . N008 N 0.2992(13) 0.5424(5) 0.4249(3) 0.0164(14) Uani 1 1 d . . . . . H00I H 0.3173 0.4632 0.4300 0.020 Uiso 1 1 calc GR . . . . H00J H 0.2992 0.5634 0.3663 0.020 Uiso 1 1 calc GR . . . . H00M H 0.1667 0.5636 0.4469 0.020 Uiso 1 1 calc GR . . . . O009 O 0.9927(12) 0.5032(7) 0.2661(3) 0.0353(17) Uani 1 1 d . . . . . H00 H 0.9001 0.4874 0.3070 0.053 Uiso 1 1 d G . . . . HB H 0.9179 0.5136 0.2151 0.053 Uiso 1 1 d DG . . . . C00A C 0.5256(15) 0.2667(7) 0.7114(5) 0.0186(18) Uani 1 1 d . . . . . N00B N 0.3364(12) 0.4493(6) 0.0662(3) 0.0154(14) Uani 1 1 d . . . . . H00C H 0.3763 0.4476 0.1258 0.019 Uiso 1 1 calc GR . . . . H00D H 0.2010 0.4137 0.0558 0.019 Uiso 1 1 calc GR . . . . H00E H 0.3271 0.5253 0.0472 0.019 Uiso 1 1 calc GR . . . . C00C C 0.7081(16) 0.5497(7) 0.4555(5) 0.0205(19) Uani 1 1 d . . . A 1 N00D N 0.5556(14) 0.1541(6) 0.7505(4) 0.0232(17) Uani 1 1 d . . . . . H00N H 0.4302 0.1249 0.7715 0.028 Uiso 1 1 d GR . . . . H00O H 0.6581 0.1520 0.7971 0.028 Uiso 1 1 d GR . . . . C00E C 0.7414(14) 0.4294(6) 0.0495(4) 0.0132(15) Uani 1 1 d . U . B 1 C00F C 0.4734(16) 0.4855(6) 0.6241(5) 0.0195(18) Uani 1 1 d . . . . . C00G C 0.7332(16) 0.6830(7) -0.1623(4) 0.0191(16) Uani 1 1 d . . . . . H00G H 0.8773 0.7185 -0.1590 0.023 Uiso 1 1 calc R . . . . C00H C 0.6808(16) 0.4520(7) 0.6633(5) 0.0227(18) Uani 1 1 d . . . . . H00Q H 0.8056 0.5032 0.6605 0.027 Uiso 1 1 calc R . . . . C00I C 0.4861(15) 0.6028(7) 0.4764(5) 0.0196(18) Uani 1 1 d . . . . . H00R H 0.4865 0.6865 0.4559 0.023 Uiso 1 1 calc R . . A . C00J C 0.4924(15) 0.5218(7) -0.1234(5) 0.0182(18) Uani 1 1 d . . . . . C00K C 0.3401(15) 0.6882(7) -0.2093(4) 0.0187(17) Uani 1 1 d . . . . . H00K H 0.2143 0.7273 -0.2376 0.022 Uiso 1 1 calc R . . . . C00L C 0.3124(15) 0.5795(7) -0.1682(5) 0.0192(18) Uani 1 1 d . . . . . H00L H 0.1683 0.5440 -0.1709 0.023 Uiso 1 1 calc R . . . . C00M C 0.2923(15) 0.4095(6) 0.6292(5) 0.0171(17) Uani 1 1 d . . . . . H00S H 0.1503 0.4312 0.6022 0.020 Uiso 1 1 calc R . . . . C00N C 0.4637(16) 0.3990(7) -0.0843(5) 0.0209(19) Uani 1 1 d . . . . . H00F H 0.3085 0.3728 -0.1003 0.025 Uiso 1 1 calc R . . . . H00H H 0.5653 0.3448 -0.1139 0.025 Uiso 1 1 calc R . . . . C00O C 0.7073(15) 0.3438(6) 0.7068(4) 0.0178(17) Uani 1 1 d . . . . . H00U H 0.8498 0.3222 0.7334 0.021 Uiso 1 1 calc R . . . . C00P C 0.5080(16) 0.3859(7) 0.0166(5) 0.0193(19) Uani 1 1 d . . . . . H00P H 0.4982 0.3004 0.0315 0.023 Uiso 1 1 calc R . . B . C00Q C 0.4498(15) 0.6038(6) 0.5784(4) 0.0153(17) Uani 1 1 d . . . . . H00V H 0.5592 0.6587 0.6082 0.018 Uiso 1 1 calc R . . . . H00W H 0.2981 0.6348 0.5871 0.018 Uiso 1 1 calc R . . . . C00R C 0.5489(14) 0.7390(6) -0.2090(4) 0.0158(16) Uani 1 1 d . U . . . C00S C 0.3160(16) 0.3035(6) 0.6728(4) 0.0202(18) Uani 1 1 d . . . . . H00X H 0.1890 0.2542 0.6771 0.024 Uiso 1 1 calc R . . . . C00T C 0.6998(16) 0.5762(6) -0.1219(5) 0.0193(18) Uani 1 1 d . . . . . H00T H 0.8242 0.5382 -0.0916 0.023 Uiso 1 1 calc R . . . . O1 O 0.7539(11) 0.5186(4) 0.1001(3) 0.0209(12) Uani 1 1 d 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 O001 0.021(3) 0.025(3) 0.016(3) 0.001(2) 0.001(2) 0.001(3) O002 0.016(3) 0.020(3) 0.021(3) -0.005(2) 0.002(2) 0.000(3) O003 0.025(3) 0.014(3) 0.020(2) -0.010(2) 0.004(2) -0.003(3) O005 0.028(4) 0.017(3) 0.027(3) -0.008(2) -0.002(3) 0.001(3) O006 0.024(4) 0.020(3) 0.038(3) -0.008(3) 0.004(3) -0.002(3) N007 0.032(4) 0.013(3) 0.021(3) 0.001(2) 0.002(3) -0.003(3) N008 0.024(4) 0.011(3) 0.014(3) 0.000(2) 0.006(3) 0.003(3) O009 0.036(4) 0.057(4) 0.011(3) 0.006(3) -0.004(3) -0.011(4) C00A 0.031(5) 0.014(3) 0.011(3) -0.003(3) 0.002(3) 0.002(4) N00B 0.021(4) 0.016(3) 0.009(3) -0.003(2) -0.003(3) 0.001(3) C00C 0.022(5) 0.029(5) 0.011(3) 0.012(3) 0.001(3) -0.003(4) N00D 0.033(5) 0.022(4) 0.014(3) 0.008(3) -0.002(3) -0.002(4) C00E 0.0136(19) 0.0134(18) 0.0128(17) 0.0017(11) 0.0015(11) 0.0001(11) C00F 0.034(5) 0.014(4) 0.010(3) -0.007(3) 0.002(3) 0.000(4) C00G 0.017(4) 0.022(4) 0.018(3) -0.002(3) 0.003(3) -0.004(4) C00H 0.030(5) 0.021(4) 0.018(3) -0.004(3) 0.008(4) -0.002(4) C00I 0.023(5) 0.018(4) 0.017(4) 0.010(3) 0.001(3) 0.000(4) C00J 0.025(5) 0.020(4) 0.009(3) -0.001(3) 0.000(3) 0.004(4) C00K 0.023(5) 0.025(4) 0.008(3) 0.005(3) 0.002(3) 0.012(4) C00L 0.015(5) 0.022(4) 0.021(4) -0.001(3) 0.003(3) -0.001(4) C00M 0.012(4) 0.022(4) 0.017(3) -0.004(3) -0.005(3) 0.000(3) C00N 0.027(5) 0.025(4) 0.011(3) -0.002(3) -0.001(3) 0.002(4) C00O 0.025(5) 0.020(4) 0.008(3) -0.002(3) -0.002(3) 0.005(4) C00P 0.022(5) 0.018(4) 0.019(4) 0.004(3) 0.009(4) -0.003(4) C00Q 0.019(4) 0.012(3) 0.015(3) -0.006(3) 0.003(3) -0.001(3) C00R 0.021(3) 0.017(3) 0.010(3) 0.001(2) 0.002(2) 0.002(3) C00S 0.028(5) 0.015(4) 0.017(4) 0.004(3) 0.002(4) -0.003(4) C00T 0.026(5) 0.020(4) 0.011(3) -0.001(3) 0.000(3) 0.008(4) O1 0.024(3) 0.022(3) 0.017(2) -0.004(2) 0.000(2) -0.003(3) 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' 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 H00Y O005 H 109.5 . . ? H00Z O006 HA 109.5 . . ? H00A N007 H00B 107.1 . . ? C00R N007 H00A 113.1 . . ? C00R N007 H00B 109.3 . . ? H00I N008 H00J 109.5 . . ? H00I N008 H00M 109.5 . . ? H00J N008 H00M 109.5 . . ? C00I N008 H00I 109.5 . . ? C00I N008 H00J 109.5 . . ? C00I N008 H00M 109.5 . . ? H00 O009 HB 109.5 . . ? C00O C00A N00D 120.5(7) . . ? C00O C00A C00S 117.8(7) . . ? C00S C00A N00D 121.6(8) . . ? H00C N00B H00D 109.5 . . ? H00C N00B H00E 109.5 . . ? H00D N00B H00E 109.5 . . ? C00P N00B H00C 109.5 . . ? C00P N00B H00D 109.5 . . ? C00P N00B H00E 109.5 . . ? O002 C00C O003 125.1(8) . . ? O002 C00C C00I 116.8(7) . . ? O003 C00C C00I 118.1(8) . . ? C00A N00D H00N 113.3 . . ? C00A N00D H00O 114.1 . . ? H00N N00D H00O 105.1 . . ? O001 C00E C00P 116.1(6) . . ? O001 C00E O1 125.9(7) . . ? O1 C00E C00P 118.0(7) . . ? C00H C00F C00M 118.8(7) . . ? C00H C00F C00Q 119.3(7) . . ? C00M C00F C00Q 121.8(8) . . ? C00R C00G H00G 120.6 . . ? C00T C00G H00G 120.6 . . ? C00T C00G C00R 118.8(8) . . ? C00F C00H H00Q 119.7 . . ? C00F C00H C00O 120.7(8) . . ? C00O C00H H00Q 119.7 . . ? N008 C00I C00C 110.5(7) . . ? N008 C00I H00R 107.3 . . ? N008 C00I C00Q 111.4(7) . . ? C00C C00I H00R 107.3 . . ? C00C C00I C00Q 112.7(6) . . ? C00Q C00I H00R 107.3 . . ? C00L C00J C00N 120.7(8) . . ? C00T C00J C00L 117.4(7) . . ? C00T C00J C00N 121.6(8) . . ? C00L C00K H00K 119.9 . . ? C00R C00K H00K 119.9 . . ? C00R C00K C00L 120.2(7) . . ? C00J C00L C00K 121.2(8) . . ? C00J C00L H00L 119.4 . . ? C00K C00L H00L 119.4 . . ? C00F C00M H00S 119.5 . . ? C00S C00M C00F 120.9(8) . . ? C00S C00M H00S 119.5 . . ? C00J C00N H00F 108.1 . . ? C00J C00N H00H 108.1 . . ? H00F C00N H00H 107.3 . . ? C00P C00N C00J 116.9(7) . . ? C00P C00N H00F 108.1 . . ? C00P C00N H00H 108.1 . . ? C00A C00O H00U 119.7 . . ? C00H C00O C00A 120.6(8) . . ? C00H C00O H00U 119.7 . . ? N00B C00P C00E 109.0(6) . . ? N00B C00P C00N 111.4(7) . . ? N00B C00P H00P 107.9 . . ? C00E C00P H00P 107.9 . . ? C00N C00P C00E 112.6(7) . . ? C00N C00P H00P 107.9 . . ? C00F C00Q C00I 115.0(6) . . ? C00F C00Q H00V 108.5 . . ? C00F C00Q H00W 108.5 . . ? C00I C00Q H00V 108.5 . . ? C00I C00Q H00W 108.5 . . ? H00V C00Q H00W 107.5 . . ? C00G C00R N007 119.0(7) . . ? C00K C00R N007 121.3(7) . . ? C00K C00R C00G 119.4(7) . . ? C00A C00S H00X 119.4 . . ? C00M C00S C00A 121.1(8) . . ? C00M C00S H00X 119.4 . . ? C00G C00T C00J 122.8(8) . . ? C00G C00T H00T 118.6 . . ? C00J C00T H00T 118.6 . . ? 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 O001 C00E 1.252(10) . ? O002 C00C 1.257(10) . ? O003 C00C 1.271(10) . ? O005 H00Y 0.8508 . ? O005 H 0.8501 . ? O006 H00Z 0.8501 . ? O006 HA 0.8499 . ? N007 H00A 0.8924 . ? N007 H00B 0.8843 . ? N007 C00R 1.427(10) . ? N008 H00I 0.9100 . ? N008 H00J 0.9100 . ? N008 H00M 0.9100 . ? N008 C00I 1.485(11) . ? O009 H00 0.8703 . ? O009 HB 0.8693 . ? C00A N00D 1.415(10) . ? C00A C00O 1.401(12) . ? C00A C00S 1.410(12) . ? N00B H00C 0.9100 . ? N00B H00D 0.9100 . ? N00B H00E 0.9100 . ? N00B C00P 1.490(11) . ? C00C C00I 1.510(14) . ? N00D H00N 0.8964 . ? N00D H00O 0.8993 . ? C00E C00P 1.532(12) . ? C00E O1 1.265(8) . ? C00F C00H 1.391(12) . ? C00F C00M 1.392(12) . ? C00F C00Q 1.511(10) . ? C00G H00G 0.9500 . ? C00G C00R 1.418(11) . ? C00G C00T 1.377(11) . ? C00H H00Q 0.9500 . ? C00H C00O 1.397(10) . ? C00I H00R 1.0000 . ? C00I C00Q 1.558(10) . ? C00J C00L 1.396(11) . ? C00J C00N 1.528(11) . ? C00J C00T 1.384(12) . ? C00K H00K 0.9500 . ? C00K C00L 1.396(11) . ? C00K C00R 1.375(12) . ? C00L H00L 0.9500 . ? C00M H00S 0.9500 . ? C00M C00S 1.374(10) . ? C00N H00F 0.9900 . ? C00N H00H 0.9900 . ? C00N C00P 1.526(10) . ? C00O H00U 0.9500 . ? C00P H00P 1.0000 . ? C00Q H00V 0.9900 . ? C00Q H00W 0.9900 . ? C00S H00X 0.9500 . ? C00T H00T 0.9500 . ? 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 O001 C00E C00P N00B 170.2(6) . . . . ? O001 C00E C00P C00N -65.7(9) . . . . ? O002 C00C C00I N008 171.3(6) . . . . ? O002 C00C C00I C00Q -63.3(9) . . . . ? O003 C00C C00I N008 -8.4(9) . . . . ? O003 C00C C00I C00Q 116.9(7) . . . . ? N008 C00I C00Q C00F 70.2(9) . . . . ? C00C C00I C00Q C00F -54.7(10) . . . . ? N00D C00A C00O C00H 176.0(7) . . . . ? N00D C00A C00S C00M -175.2(7) . . . . ? C00F C00H C00O C00A 0.3(10) . . . . ? C00F C00M C00S C00A -2.0(10) . . . . ? C00H C00F C00M C00S 0.6(11) . . . . ? C00H C00F C00Q C00I 92.1(9) . . . . ? C00J C00N C00P N00B 67.5(10) . . . . ? C00J C00N C00P C00E -55.4(11) . . . . ? C00L C00J C00N C00P -119.0(9) . . . . ? C00L C00J C00T C00G 0.0(11) . . . . ? C00L C00K C00R N007 -176.8(7) . . . . ? C00L C00K C00R C00G -3.5(10) . . . . ? C00M C00F C00H C00O 0.2(11) . . . . ? C00M C00F C00Q C00I -88.8(9) . . . . ? C00N C00J C00L C00K -175.7(6) . . . . ? C00N C00J C00T C00G 175.1(7) . . . . ? C00O C00A C00S C00M 2.4(10) . . . . ? C00Q C00F C00H C00O 179.4(6) . . . . ? C00Q C00F C00M C00S -178.5(6) . . . . ? C00R C00G C00T C00J -1.2(11) . . . . ? C00R C00K C00L C00J 2.3(11) . . . . ? C00S C00A C00O C00H -1.6(10) . . . . ? C00T C00G C00R N007 176.4(6) . . . . ? C00T C00G C00R C00K 2.9(11) . . . . ? C00T C00J C00L C00K -0.5(11) . . . . ? C00T C00J C00N C00P 66.0(11) . . . . ? O1 C00E C00P N00B -9.9(9) . . . . ? O1 C00E C00P C00N 114.2(8) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.470(9) 2 0.461(5) 3 0.069(7)