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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_I _audit_creation_method 'Jana2006 Version : 13/01/2011' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_year 2006 _journal_volume 221 _journal_issue 4 _journal_page_first 281 _journal_page_last 287 _journal_paper_doi http://dx.doi.org/10.1524/zkri.2006.221.4.281 _publ_contact_author_name 'Zuniga, F. Javier' _publ_contact_author_address ;Departamento de F\'isica de la Materia Condensada Facultad de Ciencia y Tecnolog\'ia Universidad del Pa\'is Vasco Apdo 644Bilbao Spain ; _publ_contact_author_email javier.zuniga@ehu.es _publ_contact_author_phone +34946012454 _publ_contact_author_fax +34946013500 loop_ _publ_author_name _publ_author_address 'Zuniga, F. Javier' ;Departamento de F'isica de la Materia Condensada Facultad de Ciencia y Tecnolog'ia Universidad del Pa'is Vasco Apdo 644Bilbao Spain ; 'Palatinus, Lukas' ;Insitute of Physics Czech Academy of Sciences Na Slovance 2 182 21 Prague Czechia ; 'Cabildo, Pilar' ;Departamento de Qu'imica Org'anica y Bio-Org'anica UNED Facultad de Ciencias Senda del Rey 9 E-28040 Madrid Spain ; 'Claramunt, Rosa M.' ;Departamento de Qu'imica Org'anica y Bio-Org'anica UNED Facultad de Ciencias Senda del Rey 9 E-28040 Madrid Spain ; 'Elguero, Jose' ;Instituto de Qu'imica M'edica, CSIC, Juan de la Cierva 3 E-28006 Madrid (Spain) ; _publ_section_title ;The molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; _chemical_name_systematic ? _chemical_name_common 2-Phenylbenzimidazole _chemical_formula_moiety 'C13 H10 N2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C13 H10 N2' _chemical_formula_weight 194.2 _chemical_melting_point ? _chemical_compound_source ? _space_group_crystal_system monoclinic _space_group_ssg_name C2/c(0\b0)s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 17.579(8) _cell_length_b 8.970(2) _cell_length_c 13.842(3) _cell_angle_alpha 90 _cell_angle_beta 104.940(10) _cell_angle_gamma 90 _cell_volume 2108.9(12) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.368000 0.000000 _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 408 _exptl_absorpt_coefficient_mu 0.074 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.142 _exptl_crystal_size_min 0.069 _exptl_crystal_size_rad ? _exptl_crystal_colour colorless _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 90 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method \w-scans _diffrn_reflns_number 80516 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 33.22 _diffrn_reflns_theta_full 33.22 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0863 _diffrn_reflns_av_unetI/netI 0.1847 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 18084 _reflns_number_gt 1512 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 9.67 _refine_ls_wR_factor_gt 3.25 _refine_ls_R_factor_all 9.67 _refine_ls_wR_factor_ref 3.25 _refine_ls_goodness_of_fit_ref 3.09 _refine_ls_goodness_of_fit_gt 3.09 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1512 _refine_ls_number_parameters 201 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.001F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0030 _refine_diff_density_max 0.29 _refine_diff_density_min -0.28 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlis, Oxford Diffraction' _computing_cell_refinement 'CrysAlis, Oxford Diffraction' _computing_data_reduction 'CrysAlis, Oxford Diffraction' _computing_structure_solution 'BAYMEM; Smaalen, Palatinus and Schneider,2003' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics Diamond _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group C8aa C 0.4687(4) 0.6517(7) 0.5557(7) Uani 0.037(5) 8 0.5 d ? ? ? C9aa C 0.5169(4) 0.7806(7) 0.5786(7) Uani 0.111(17) 8 0.5 d ? ? ? C10aa C 0.4880(4) 0.9045(7) 0.6155(7) Uani 0.15(4) 8 0.5 d ? ? ? C11aa C 0.4169(4) 0.8977(7) 0.6342(7) Uani 0.08(4) 8 0.5 d ? ? ? C12aa C 0.3698(4) 0.7824(7) 0.6063(7) Uani 0.05(3) 8 0.5 d ? ? ? C13aa C 0.3919(4) 0.6598(7) 0.5673(7) Uani 0.046(14) 8 0.5 d ? ? ? H9aa H 0.5712(4) 0.7842(7) 0.5686(7) Uani 0.16(3) 8 0.5 d ? ? ? H10aa H 0.5187(4) 0.9995(7) 0.6287(7) Uani 0.26(6) 8 0.5 d ? ? ? H11aa H 0.3984(4) 0.9814(7) 0.6702(7) Uani 0.09(7) 8 0.5 d ? ? ? H12aa H 0.3152(4) 0.7881(7) 0.6150(7) Uani 0.05(5) 8 0.5 d ? ? ? H13aa H 0.3526(4) 0.5776(7) 0.5475(7) Uani 0.08(2) 8 0.5 d ? ? ? C1aa C 0.4973(4) 0.2916(5) 0.4447(6) Uani 0.028(11) 8 0.5 d ? ? ? C2aa C 0.4852(4) 0.1618(5) 0.4125(6) Uani 0.05(2) 8 0.5 d ? ? ? C3aa C 0.5410(4) 0.0912(5) 0.3797(6) Uani 0.05(3) 8 0.5 d ? ? ? C4aa C 0.6149(4) 0.1492(5) 0.3873(6) Uani 0.06(3) 8 0.5 d ? ? ? C5aa C 0.6281(4) 0.2946(5) 0.4211(6) Uani 0.06(2) 8 0.5 d ? ? ? C6aa C 0.5679(4) 0.3691(5) 0.4511(6) Uani 0.029(10) 8 0.5 d ? ? ? C7aa C 0.4988(4) 0.5201(5) 0.5097(6) Uani 0.034(3) 8 0.5 d ? ? ? N1aa N 0.4534(4) 0.3935(5) 0.4855(6) Uani 0.041(6) 8 0.5 d ? ? ? N2aa N 0.5647(4) 0.5076(5) 0.4876(6) Uani 0.038(6) 8 0.5 d ? ? ? H2aa H 0.4332(4) 0.1167(5) 0.4129(6) Uani 0.08(2) 8 0.5 d ? ? ? H3aa H 0.5269(4) -0.0089(5) 0.3484(6) Uani 0.08(4) 8 0.5 d ? ? ? H4aa H 0.6569(4) 0.0887(5) 0.3691(6) Uani 0.10(4) 8 0.5 d ? ? ? H5aa H 0.6796(4) 0.3442(5) 0.4239(6) Uani 0.10(3) 8 0.5 d ? ? ? Hn1aa H 0.4000(4) 0.3593(5) 0.4889(6) Uani 0.076(10) 8 0.5 d ? ? ? C8ba C 0.2850(5) 0.2151(10) 0.6314(4) Uani 0.029(4) 8 0.5 d ? ? ? C9ba C 0.3552(5) 0.2797(10) 0.6803(4) Uani 0.033(8) 8 0.5 d ? ? ? C10ba C 0.3830(5) 0.2547(10) 0.7765(4) Uani 0.039(19) 8 0.5 d ? ? ? C11ba C 0.3444(5) 0.1660(10) 0.8281(4) Uani 0.04(3) 8 0.5 d ? ? ? C12ba C 0.2784(5) 0.0939(10) 0.7766(4) Uani 0.034(19) 8 0.5 d ? ? ? C13ba C 0.2475(5) 0.1204(10) 0.6817(4) Uani 0.032(9) 8 0.5 d ? ? ? H9ba H 0.3860(5) 0.3450(10) 0.6457(4) Uani 0.049(14) 8 0.5 d ? ? ? H10ba H 0.4340(5) 0.3036(10) 0.8106(4) Uani 0.06(3) 8 0.5 d ? ? ? H11ba H 0.3642(5) 0.1540(10) 0.9022(4) Uani 0.06(4) 8 0.5 d ? ? ? H12ba H 0.2515(5) 0.0187(10) 0.8097(4) Uani 0.05(3) 8 0.5 d ? ? ? H13ba H 0.1967(5) 0.0698(10) 0.6488(4) Uani 0.048(14) 8 0.5 d ? ? ? C1ba C 0.1813(3) 0.2414(10) 0.3696(4) Uani 0.041(10) 8 0.5 d ? ? ? C2ba C 0.1216(3) 0.2229(10) 0.2836(4) Uani 0.06(2) 8 0.5 d ? ? ? C3ba C 0.1267(3) 0.2857(10) 0.1939(4) Uani 0.07(3) 8 0.5 d ? ? ? C4ba C 0.1927(3) 0.3709(10) 0.1914(4) Uani 0.08(3) 8 0.5 d ? ? ? C5ba C 0.2554(3) 0.3880(10) 0.2802(4) Uani 0.069(17) 8 0.5 d ? ? ? C6ba C 0.2501(3) 0.3313(10) 0.3699(4) Uani 0.041(9) 8 0.5 d ? ? ? C7ba C 0.2568(3) 0.2409(10) 0.5255(4) Uani 0.027(3) 8 0.5 d ? ? ? N1ba N 0.1865(3) 0.1979(10) 0.4627(4) Uani 0.042(6) 8 0.5 d ? ? ? N2ba N 0.2964(3) 0.3241(10) 0.4659(4) Uani 0.034(6) 8 0.5 d ? ? ? H2ba H 0.0741(3) 0.1633(10) 0.2863(4) Uani 0.09(3) 8 0.5 d ? ? ? H3ba H 0.0834(3) 0.2697(10) 0.1319(4) Uani 0.09(4) 8 0.5 d ? ? ? H4ba H 0.1950(3) 0.4191(10) 0.1271(4) Uani 0.11(3) 8 0.5 d ? ? ? H5ba H 0.3050(3) 0.4418(10) 0.2794(4) Uani 0.10(2) 8 0.5 d ? ? ? Hn1ba H 0.1412(3) 0.1381(10) 0.4729(4) Uani 0.070(10) 8 0.5 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C8aa C 0.017(6) 0.023(5) 0.066(11) 0.011(4) 0.002(7) -0.016(6) C9aa C 0.029(14) 0.096(10) 0.22(4) -0.040(9) 0.048(18) -0.105(16) C10aa C 0.09(4) 0.094(15) 0.30(10) -0.073(18) 0.10(4) -0.15(3) C11aa C 0.08(5) 0.05(2) 0.12(10) -0.01(3) 0.05(5) -0.06(4) C12aa C 0.04(3) 0.04(2) 0.07(7) 0.01(2) 0.04(4) -0.01(3) C13aa C 0.035(10) 0.014(13) 0.10(3) -0.009(9) 0.036(14) -0.010(17) H9aa H 0.028(16) 0.180(18) 0.29(7) -0.059(14) 0.06(2) -0.14(3) H10aa H 0.18(6) 0.15(2) 0.50(16) -0.14(3) 0.18(7) -0.25(5) H11aa H 0.13(9) 0.06(4) 0.07(16) 0.03(4) 0.03(9) -0.05(7) H12aa H 0.05(4) 0.08(4) 0.02(12) 0.03(3) 0.04(6) 0.03(5) H13aa H 0.068(12) 0.03(2) 0.16(6) -0.035(12) 0.06(2) -0.01(3) C1aa C 0.035(19) 0.030(8) 0.02(2) -0.011(9) 0.007(16) 0.001(10) C2aa C 0.08(4) 0.037(11) 0.03(4) -0.029(15) 0.03(3) -0.008(18) C3aa C 0.10(6) 0.029(16) 0.03(6) 0.00(2) 0.02(5) 0.00(3) C4aa C 0.06(5) 0.06(2) 0.05(6) 0.03(3) 0.00(5) -0.02(3) C5aa C 0.02(3) 0.079(19) 0.06(4) 0.005(19) 0.00(3) -0.04(2) C6aa C 0.018(16) 0.037(9) 0.03(2) -0.003(10) -0.002(15) -0.008(11) C7aa C 0.040(5) 0.030(4) 0.039(6) -0.003(4) 0.020(5) 0.001(4) N1aa N 0.034(8) 0.049(6) 0.046(14) -0.014(6) 0.021(9) -0.008(7) N2aa N 0.037(7) 0.038(7) 0.045(12) -0.017(6) 0.019(8) -0.015(8) H2aa H 0.13(4) 0.073(13) 0.08(5) -0.074(19) 0.08(3) -0.04(2) H3aa H 0.17(8) 0.03(2) 0.05(8) -0.02(3) 0.06(6) -0.01(4) H4aa H 0.09(7) 0.11(3) 0.10(9) 0.05(4) 0.01(7) -0.04(4) H5aa H 0.02(3) 0.14(3) 0.13(6) -0.02(2) 0.02(4) -0.09(3) Hn1aa H 0.052(10) 0.097(10) 0.10(2) -0.039(8) 0.052(14) -0.043(13) C8ba C 0.039(6) 0.027(8) 0.021(5) 0.013(5) 0.006(4) 0.010(5) C9ba C 0.050(10) 0.021(19) 0.038(12) -0.007(10) 0.028(9) -0.003(11) C10ba C 0.04(2) 0.04(5) 0.036(12) -0.01(2) 0.008(13) -0.021(16) C11ba C 0.05(4) 0.05(6) 0.017(6) 0.02(3) 0.008(11) 0.002(13) C12ba C 0.03(4) 0.04(4) 0.044(13) 0.02(2) 0.020(16) 0.026(18) C13ba C 0.013(16) 0.032(15) 0.047(12) 0.010(11) 0.000(11) 0.017(11) H9ba H 0.080(16) 0.01(2) 0.08(3) -0.003(17) 0.066(16) -0.006(19) H10ba H 0.05(3) 0.04(8) 0.08(3) -0.01(4) 0.01(2) -0.05(3) H11ba H 0.09(7) 0.06(11) 0.016(7) 0.05(6) 0.011(15) -0.003(19) H12ba H 0.04(6) 0.04(5) 0.09(3) 0.04(4) 0.05(3) 0.04(3) H13ba H 0.00(2) 0.03(2) 0.10(3) 0.021(17) -0.007(18) 0.012(18) C1ba C 0.028(10) 0.05(3) 0.049(5) 0.002(14) 0.018(6) -0.014(8) C2ba C 0.034(16) 0.10(6) 0.051(8) 0.00(2) 0.018(9) -0.030(14) C3ba C 0.04(3) 0.12(8) 0.045(7) 0.02(4) 0.015(11) -0.024(15) C4ba C 0.07(4) 0.12(7) 0.046(8) 0.01(4) 0.014(12) 0.008(19) C5ba C 0.06(3) 0.09(4) 0.050(10) -0.01(3) 0.015(13) 0.017(16) C6ba C 0.037(15) 0.04(2) 0.047(7) 0.001(14) 0.015(8) 0.003(9) C7ba C 0.019(5) 0.020(6) 0.049(5) 0.012(4) 0.020(5) 0.001(5) N1ba N 0.029(6) 0.050(15) 0.055(6) -0.006(8) 0.022(6) -0.009(8) N2ba N 0.027(9) 0.031(10) 0.048(7) 0.001(8) 0.016(7) 0.004(8) H2ba H 0.043(16) 0.16(8) 0.063(13) -0.03(3) 0.021(12) -0.05(2) H3ba H 0.04(3) 0.18(12) 0.046(8) 0.03(5) 0.015(14) -0.04(2) H4ba H 0.10(5) 0.17(9) 0.050(11) 0.01(5) 0.015(18) 0.03(3) H5ba H 0.09(4) 0.14(4) 0.060(16) -0.05(3) 0.02(2) 0.03(2) Hn1ba H 0.046(10) 0.10(2) 0.067(11) -0.037(13) 0.026(8) -0.011(13) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id C8aax1 C8aa x 1 C8aay1 C8aa y 1 C8aaz1 C8aa z 1 C8aax2 C8aa x 2 C8aay2 C8aa y 2 C8aaz2 C8aa z 2 C9aax1 C9aa x 1 C9aay1 C9aa y 1 C9aaz1 C9aa z 1 C9aax2 C9aa x 2 C9aay2 C9aa y 2 C9aaz2 C9aa z 2 C10aax1 C10aa x 1 C10aay1 C10aa y 1 C10aaz1 C10aa z 1 C10aax2 C10aa x 2 C10aay2 C10aa y 2 C10aaz2 C10aa z 2 C11aax1 C11aa x 1 C11aay1 C11aa y 1 C11aaz1 C11aa z 1 C11aax2 C11aa x 2 C11aay2 C11aa y 2 C11aaz2 C11aa z 2 C12aax1 C12aa x 1 C12aay1 C12aa y 1 C12aaz1 C12aa z 1 C12aax2 C12aa x 2 C12aay2 C12aa y 2 C12aaz2 C12aa z 2 C13aax1 C13aa x 1 C13aay1 C13aa y 1 C13aaz1 C13aa z 1 C13aax2 C13aa x 2 C13aay2 C13aa y 2 C13aaz2 C13aa z 2 H9aax1 H9aa x 1 H9aay1 H9aa y 1 H9aaz1 H9aa z 1 H9aax2 H9aa x 2 H9aay2 H9aa y 2 H9aaz2 H9aa z 2 H10aax1 H10aa x 1 H10aay1 H10aa y 1 H10aaz1 H10aa z 1 H10aax2 H10aa x 2 H10aay2 H10aa y 2 H10aaz2 H10aa z 2 H11aax1 H11aa x 1 H11aay1 H11aa y 1 H11aaz1 H11aa z 1 H11aax2 H11aa x 2 H11aay2 H11aa y 2 H11aaz2 H11aa z 2 H12aax1 H12aa x 1 H12aay1 H12aa y 1 H12aaz1 H12aa z 1 H12aax2 H12aa x 2 H12aay2 H12aa y 2 H12aaz2 H12aa z 2 H13aax1 H13aa x 1 H13aay1 H13aa y 1 H13aaz1 H13aa z 1 H13aax2 H13aa x 2 H13aay2 H13aa y 2 H13aaz2 H13aa z 2 C1aax1 C1aa x 1 C1aay1 C1aa y 1 C1aaz1 C1aa z 1 C1aax2 C1aa x 2 C1aay2 C1aa y 2 C1aaz2 C1aa z 2 C2aax1 C2aa x 1 C2aay1 C2aa y 1 C2aaz1 C2aa z 1 C2aax2 C2aa x 2 C2aay2 C2aa y 2 C2aaz2 C2aa z 2 C3aax1 C3aa x 1 C3aay1 C3aa y 1 C3aaz1 C3aa z 1 C3aax2 C3aa x 2 C3aay2 C3aa y 2 C3aaz2 C3aa z 2 C4aax1 C4aa x 1 C4aay1 C4aa y 1 C4aaz1 C4aa z 1 C4aax2 C4aa x 2 C4aay2 C4aa y 2 C4aaz2 C4aa z 2 C5aax1 C5aa x 1 C5aay1 C5aa y 1 C5aaz1 C5aa z 1 C5aax2 C5aa x 2 C5aay2 C5aa y 2 C5aaz2 C5aa z 2 C6aax1 C6aa x 1 C6aay1 C6aa y 1 C6aaz1 C6aa z 1 C6aax2 C6aa x 2 C6aay2 C6aa y 2 C6aaz2 C6aa z 2 C7aax1 C7aa x 1 C7aay1 C7aa y 1 C7aaz1 C7aa z 1 C7aax2 C7aa x 2 C7aay2 C7aa y 2 C7aaz2 C7aa z 2 N1aax1 N1aa x 1 N1aay1 N1aa y 1 N1aaz1 N1aa z 1 N1aax2 N1aa x 2 N1aay2 N1aa y 2 N1aaz2 N1aa z 2 N2aax1 N2aa x 1 N2aay1 N2aa y 1 N2aaz1 N2aa z 1 N2aax2 N2aa x 2 N2aay2 N2aa y 2 N2aaz2 N2aa z 2 H2aax1 H2aa x 1 H2aay1 H2aa y 1 H2aaz1 H2aa z 1 H2aax2 H2aa x 2 H2aay2 H2aa y 2 H2aaz2 H2aa z 2 H3aax1 H3aa x 1 H3aay1 H3aa y 1 H3aaz1 H3aa z 1 H3aax2 H3aa x 2 H3aay2 H3aa y 2 H3aaz2 H3aa z 2 H4aax1 H4aa x 1 H4aay1 H4aa y 1 H4aaz1 H4aa z 1 H4aax2 H4aa x 2 H4aay2 H4aa y 2 H4aaz2 H4aa z 2 H5aax1 H5aa x 1 H5aay1 H5aa y 1 H5aaz1 H5aa z 1 H5aax2 H5aa x 2 H5aay2 H5aa y 2 H5aaz2 H5aa z 2 Hn1aax1 Hn1aa x 1 Hn1aay1 Hn1aa y 1 Hn1aaz1 Hn1aa z 1 Hn1aax2 Hn1aa x 2 Hn1aay2 Hn1aa y 2 Hn1aaz2 Hn1aa z 2 C8bax1 C8ba x 1 C8bay1 C8ba y 1 C8baz1 C8ba z 1 C8bax2 C8ba x 2 C8bay2 C8ba y 2 C8baz2 C8ba z 2 C9bax1 C9ba x 1 C9bay1 C9ba y 1 C9baz1 C9ba z 1 C9bax2 C9ba x 2 C9bay2 C9ba y 2 C9baz2 C9ba z 2 C10bax1 C10ba x 1 C10bay1 C10ba y 1 C10baz1 C10ba z 1 C10bax2 C10ba x 2 C10bay2 C10ba y 2 C10baz2 C10ba z 2 C11bax1 C11ba x 1 C11bay1 C11ba y 1 C11baz1 C11ba z 1 C11bax2 C11ba x 2 C11bay2 C11ba y 2 C11baz2 C11ba z 2 C12bax1 C12ba x 1 C12bay1 C12ba y 1 C12baz1 C12ba z 1 C12bax2 C12ba x 2 C12bay2 C12ba y 2 C12baz2 C12ba z 2 C13bax1 C13ba x 1 C13bay1 C13ba y 1 C13baz1 C13ba z 1 C13bax2 C13ba x 2 C13bay2 C13ba y 2 C13baz2 C13ba z 2 H9bax1 H9ba x 1 H9bay1 H9ba y 1 H9baz1 H9ba z 1 H9bax2 H9ba x 2 H9bay2 H9ba y 2 H9baz2 H9ba z 2 H10bax1 H10ba x 1 H10bay1 H10ba y 1 H10baz1 H10ba z 1 H10bax2 H10ba x 2 H10bay2 H10ba y 2 H10baz2 H10ba z 2 H11bax1 H11ba x 1 H11bay1 H11ba y 1 H11baz1 H11ba z 1 H11bax2 H11ba x 2 H11bay2 H11ba y 2 H11baz2 H11ba z 2 H12bax1 H12ba x 1 H12bay1 H12ba y 1 H12baz1 H12ba z 1 H12bax2 H12ba x 2 H12bay2 H12ba y 2 H12baz2 H12ba z 2 H13bax1 H13ba x 1 H13bay1 H13ba y 1 H13baz1 H13ba z 1 H13bax2 H13ba x 2 H13bay2 H13ba y 2 H13baz2 H13ba z 2 C1bax1 C1ba x 1 C1bay1 C1ba y 1 C1baz1 C1ba z 1 C1bax2 C1ba x 2 C1bay2 C1ba y 2 C1baz2 C1ba z 2 C2bax1 C2ba x 1 C2bay1 C2ba y 1 C2baz1 C2ba z 1 C2bax2 C2ba x 2 C2bay2 C2ba y 2 C2baz2 C2ba z 2 C3bax1 C3ba x 1 C3bay1 C3ba y 1 C3baz1 C3ba z 1 C3bax2 C3ba x 2 C3bay2 C3ba y 2 C3baz2 C3ba z 2 C4bax1 C4ba x 1 C4bay1 C4ba y 1 C4baz1 C4ba z 1 C4bax2 C4ba x 2 C4bay2 C4ba y 2 C4baz2 C4ba z 2 C5bax1 C5ba x 1 C5bay1 C5ba y 1 C5baz1 C5ba z 1 C5bax2 C5ba x 2 C5bay2 C5ba y 2 C5baz2 C5ba z 2 C6bax1 C6ba x 1 C6bay1 C6ba y 1 C6baz1 C6ba z 1 C6bax2 C6ba x 2 C6bay2 C6ba y 2 C6baz2 C6ba z 2 C7bax1 C7ba x 1 C7bay1 C7ba y 1 C7baz1 C7ba z 1 C7bax2 C7ba x 2 C7bay2 C7ba y 2 C7baz2 C7ba z 2 N1bax1 N1ba x 1 N1bay1 N1ba y 1 N1baz1 N1ba z 1 N1bax2 N1ba x 2 N1bay2 N1ba y 2 N1baz2 N1ba z 2 N2bax1 N2ba x 1 N2bay1 N2ba y 1 N2baz1 N2ba z 1 N2bax2 N2ba x 2 N2bay2 N2ba y 2 N2baz2 N2ba z 2 H2bax1 H2ba x 1 H2bay1 H2ba y 1 H2baz1 H2ba z 1 H2bax2 H2ba x 2 H2bay2 H2ba y 2 H2baz2 H2ba z 2 H3bax1 H3ba x 1 H3bay1 H3ba y 1 H3baz1 H3ba z 1 H3bax2 H3ba x 2 H3bay2 H3ba y 2 H3baz2 H3ba z 2 H4bax1 H4ba x 1 H4bay1 H4ba y 1 H4baz1 H4ba z 1 H4bax2 H4ba x 2 H4bay2 H4ba y 2 H4baz2 H4ba z 2 H5bax1 H5ba x 1 H5bay1 H5ba y 1 H5baz1 H5ba z 1 H5bax2 H5ba x 2 H5bay2 H5ba y 2 H5baz2 H5ba z 2 Hn1bax1 Hn1ba x 1 Hn1bay1 Hn1ba y 1 Hn1baz1 Hn1ba z 1 Hn1bax2 Hn1ba x 2 Hn1bay2 Hn1ba y 2 Hn1baz2 Hn1ba z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin C8aax1 0.0009(11) 0.0083(9) C8aay1 -0.0010(18) -0.0103(15) C8aaz1 0.0039(13) 0.0276(11) C8aax2 -0.005(2) 0.001(2) C8aay2 -0.006(4) 0.003(4) C8aaz2 -0.0035(18) -0.0024(19) C9aax1 0.0100(14) 0.0097(13) C9aay1 -0.016(2) -0.0138(19) C9aaz1 0.0280(18) 0.0408(16) C9aax2 -0.002(3) 0.004(3) C9aay2 -0.012(4) 0.000(4) C9aaz2 0.001(3) -0.001(3) C10aax1 0.015(2) 0.008(2) C10aay1 -0.021(2) -0.0187(18) C10aaz1 0.040(2) 0.044(2) C10aax2 0.001(4) 0.006(4) C10aay2 -0.010(4) 0.002(4) C10aaz2 0.003(4) -0.002(4) C11aax1 0.011(2) 0.005(2) C11aay1 -0.013(3) -0.021(2) C11aaz1 0.029(3) 0.035(2) C11aax2 -0.001(4) 0.006(4) C11aay2 -0.004(5) 0.009(5) C11aaz2 0.000(4) -0.003(4) C12aax1 0.0036(15) 0.0043(14) C12aay1 0.003(3) -0.016(3) C12aaz1 0.007(2) 0.023(2) C12aax2 -0.004(3) 0.003(3) C12aay2 0.001(6) 0.012(6) C12aaz2 -0.004(3) -0.003(3) C13aax1 -0.0017(11) 0.0058(10) C13aay1 0.010(3) -0.011(2) C13aaz1 -0.0060(17) 0.0190(15) C13aax2 -0.006(2) 0.001(2) C13aay2 0.000(5) 0.010(5) C13aaz2 -0.006(3) -0.003(3) H9aax1 0.0127(15) 0.0117(14) H9aay1 -0.023(3) -0.013(3) H9aaz1 0.036(2) 0.047(2) H9aax2 -0.001(3) 0.004(3) H9aay2 -0.016(6) -0.005(6) H9aaz2 0.003(3) -0.001(3) H10aax1 0.022(3) 0.009(3) H10aay1 -0.030(2) -0.021(2) H10aaz1 0.057(3) 0.054(3) H10aax2 0.003(6) 0.008(5) H10aay2 -0.014(5) 0.000(5) H10aaz2 0.006(5) -0.001(5) H11aax1 0.014(3) 0.003(3) H11aay1 -0.020(3) -0.026(3) H11aaz1 0.037(3) 0.038(3) H11aax2 0.001(5) 0.007(5) H11aay2 -0.004(6) 0.011(6) H11aaz2 0.001(5) -0.003(5) H12aax1 0.0017(16) 0.0025(15) H12aay1 0.010(4) -0.017(4) H12aaz1 0.000(3) 0.017(3) H12aax2 -0.004(3) 0.003(3) H12aay2 0.006(9) 0.017(8) H12aaz2 -0.006(4) -0.004(4) H13aax1 -0.0073(12) 0.0051(11) H13aay1 0.022(3) -0.008(3) H13aaz1 -0.022(2) 0.010(2) H13aax2 -0.008(3) -0.001(3) H13aay2 0.005(7) 0.013(7) H13aaz2 -0.010(3) -0.004(3) C1aax1 -0.0111(12) 0.0106(11) C1aay1 0.0210(13) -0.0099(12) C1aaz1 -0.0316(15) 0.0263(11) C1aax2 0.000(2) -0.001(2) C1aay2 0.007(3) 0.004(2) C1aaz2 -0.003(2) 0.0007(15) C2aax1 -0.0176(15) 0.0115(15) C2aay1 0.0327(15) -0.0096(14) C2aaz1 -0.0522(19) 0.0254(16) C2aax2 -0.001(3) -0.001(3) C2aay2 0.008(3) 0.004(2) C2aaz2 -0.004(3) 0.001(2) C3aax1 -0.0203(18) 0.0121(18) C3aay1 0.0386(18) -0.0073(17) C3aaz1 -0.061(2) 0.0252(19) C3aax2 -0.002(3) -0.002(3) C3aay2 0.006(3) 0.003(3) C3aaz2 -0.003(3) 0.001(2) C4aax1 -0.0168(16) 0.0117(16) C4aay1 0.030(2) -0.005(2) C4aaz1 -0.049(2) 0.0259(19) C4aax2 -0.001(3) -0.002(3) C4aay2 0.004(4) 0.003(4) C4aaz2 -0.002(3) 0.000(3) C5aax1 -0.0095(12) 0.0107(12) C5aay1 0.017(2) -0.006(2) C5aaz1 -0.0263(18) 0.0269(15) C5aax2 0.000(2) -0.002(2) C5aay2 0.003(4) 0.003(4) C5aaz2 -0.001(3) -0.001(2) C6aax1 -0.0065(10) 0.0101(9) C6aay1 0.0126(15) -0.0079(15) C6aaz1 -0.0170(14) 0.0271(10) C6aax2 0.0007(19) -0.0011(18) C6aay2 0.005(3) 0.004(3) C6aaz2 -0.002(2) -0.0004(15) C7aax1 0.0000(8) 0.0089(7) C7aay1 -0.0006(12) -0.0112(11) C7aaz1 0.0038(11) 0.0278(5) C7aax2 0.0017(16) -0.0005(15) C7aay2 0.007(2) 0.004(2) C7aaz2 -0.0012(17) 0.0001(9) N1aax1 -0.0067(9) 0.0097(8) N1aay1 0.0114(13) -0.0121(12) N1aaz1 -0.0175(13) 0.0268(8) N1aax2 0.0006(18) -0.0006(17) N1aay2 0.008(3) 0.004(2) N1aaz2 -0.002(2) 0.0010(12) N2aax1 0.0003(8) 0.0091(7) N2aay1 0.0008(14) -0.0088(14) N2aaz1 0.0044(12) 0.0280(8) N2aax2 0.0018(16) -0.0008(15) N2aay2 0.005(3) 0.004(3) N2aaz2 -0.0007(18) -0.0008(12) H2aax1 -0.0205(17) 0.0117(16) H2aay1 0.0372(17) -0.0112(16) H2aaz1 -0.061(2) 0.0249(18) H2aax2 -0.002(3) -0.001(3) H2aay2 0.009(3) 0.004(3) H2aaz2 -0.004(3) 0.002(2) H3aax1 -0.025(2) 0.013(2) H3aay1 0.050(2) -0.0070(19) H3aaz1 -0.077(3) 0.025(2) H3aax2 -0.002(4) -0.002(4) H3aay2 0.007(4) 0.003(3) H3aaz2 -0.004(4) 0.001(3) H4aax1 -0.0194(18) 0.0122(18) H4aay1 0.032(3) -0.004(3) H4aaz1 -0.057(3) 0.026(2) H4aax2 -0.001(3) -0.002(3) H4aay2 0.003(5) 0.003(5) H4aaz2 -0.003(4) -0.001(3) H5aax1 -0.0064(11) 0.0104(11) H5aay1 0.012(3) -0.004(3) H5aaz1 -0.0167(19) 0.0275(18) H5aax2 0.001(2) -0.002(2) H5aay2 0.002(5) 0.003(5) H5aaz2 -0.001(3) -0.002(3) Hn1aax1 -0.0091(10) 0.0099(9) Hn1aay1 0.0150(17) -0.0138(16) Hn1aaz1 -0.0248(15) 0.0263(12) Hn1aax2 0.0001(19) -0.0004(18) Hn1aay2 0.010(3) 0.004(3) Hn1aaz2 -0.003(2) 0.0018(18) C8bax1 -0.0006(12) 0.0120(8) C8bay1 0.003(2) -0.0145(17) C8baz1 0.0040(8) 0.0322(5) C8bax2 0.0000(16) 0.0012(18) C8bay2 0.006(3) -0.001(3) C8baz2 -0.0010(11) 0.0060(11) C9bax1 -0.0026(14) 0.0111(10) C9bay1 0.007(3) -0.011(2) C9baz1 0.0074(15) 0.0316(11) C9bax2 0.0018(19) 0.001(2) C9bay2 -0.001(4) -0.002(5) C9baz2 -0.002(2) 0.007(2) C10bax1 -0.0041(19) 0.0098(14) C10bay1 0.004(4) -0.003(3) C10baz1 0.0073(19) 0.0327(13) C10bax2 0.001(3) 0.001(3) C10bay2 -0.001(6) -0.003(6) C10baz2 -0.002(2) 0.007(3) C11bax1 -0.004(2) 0.0093(17) C11bay1 -0.003(4) 0.001(3) C11baz1 0.0039(14) 0.0345(10) C11bax2 -0.001(3) 0.000(3) C11bay2 0.004(7) -0.003(7) C11baz2 -0.001(2) 0.006(2) C12bax1 -0.002(2) 0.0103(15) C12bay1 -0.006(3) -0.003(2) C12baz1 0.0006(13) 0.0355(10) C12bax2 -0.003(3) 0.000(3) C12bay2 0.010(5) -0.002(5) C12baz2 -0.001(2) 0.005(2) C13bax1 -0.0001(14) 0.0116(10) C13bay1 -0.003(2) -0.0105(19) C13baz1 0.0006(12) 0.0343(9) C13bax2 -0.002(2) 0.001(2) C13bay2 0.011(4) -0.001(4) C13baz2 -0.0005(19) 0.0053(19) H9bax1 -0.0029(14) 0.0114(11) H9bay1 0.012(3) -0.013(2) H9baz1 0.010(2) 0.0303(15) H9bax2 0.003(2) 0.002(2) H9bay2 -0.005(5) -0.002(5) H9baz2 -0.002(3) 0.007(3) H10bax1 -0.006(2) 0.0091(17) H10bay1 0.007(4) -0.001(4) H10baz1 0.010(3) 0.032(2) H10bax2 0.003(3) 0.001(3) H10bay2 -0.006(8) -0.004(8) H10baz2 -0.002(4) 0.007(4) H11bax1 -0.005(3) 0.008(2) H11bay1 -0.005(5) 0.007(4) H11baz1 0.0039(18) 0.0351(13) H11bax2 -0.001(4) 0.000(4) H11bay2 0.004(9) -0.004(9) H11baz2 -0.001(2) 0.006(2) H12bax1 -0.001(2) 0.0101(18) H12bay1 -0.010(4) 0.000(3) H12baz1 -0.0020(18) 0.0372(14) H12bax2 -0.005(3) 0.000(4) H12bay2 0.014(6) -0.002(6) H12baz2 0.000(3) 0.005(3) H13bax1 0.0013(15) 0.0122(11) H13bay1 -0.006(3) -0.013(2) H13baz1 -0.0019(19) 0.0348(14) H13bax2 -0.004(2) 0.000(2) H13bay2 0.016(5) 0.000(5) H13baz2 0.000(3) 0.005(3) C1bax1 0.0045(11) 0.0111(10) C1bay1 0.003(3) -0.017(2) C1baz1 -0.0007(9) 0.0361(8) C1bax2 -0.0004(15) 0.001(2) C1bay2 0.006(5) -0.003(5) C1baz2 -0.0034(13) 0.0038(15) C2bax1 0.0069(15) 0.0099(13) C2bay1 0.002(4) -0.016(3) C2baz1 -0.0030(14) 0.0372(11) C2bax2 -0.001(2) 0.000(3) C2bay2 0.010(7) -0.004(7) C2baz2 -0.0036(19) 0.004(2) C3bax1 0.0092(19) 0.0082(16) C3bay1 0.004(5) -0.015(4) C3baz1 -0.0014(14) 0.0369(12) C3bax2 0.000(3) 0.000(3) C3bay2 0.012(9) -0.005(8) C3baz2 -0.003(2) 0.004(2) C4bax1 0.0090(19) 0.0078(17) C4bay1 0.008(5) -0.014(3) C4baz1 0.0027(13) 0.0355(10) C4bax2 0.001(3) 0.000(4) C4bay2 0.011(8) -0.007(8) C4baz2 -0.0015(19) 0.003(2) C5bax1 0.0066(16) 0.0090(14) C5bay1 0.009(4) -0.015(2) C5baz1 0.0052(12) 0.0343(9) C5bax2 0.001(2) 0.001(3) C5bay2 0.006(6) -0.007(6) C5baz2 -0.0013(18) 0.0019(19) C6bax1 0.0042(12) 0.0107(11) C6bay1 0.006(3) -0.0169(18) C6baz1 0.0036(9) 0.0346(7) C6bax2 0.0005(17) 0.001(2) C6bay2 0.004(4) -0.005(4) C6baz2 -0.0021(13) 0.0025(14) C7bax1 0.0001(7) 0.0135(7) C7bay1 0.0032(19) -0.0194(10) C7baz1 0.0017(7) 0.0348(5) C7bax2 -0.0003(9) 0.0016(19) C7bay2 0.000(3) -0.002(3) C7baz2 -0.0034(9) 0.0034(10) N1bax1 0.0019(8) 0.0128(8) N1bay1 0.001(2) -0.0188(16) N1baz1 -0.0017(9) 0.0362(7) N1bax2 -0.0008(11) 0.001(2) N1bay2 0.003(4) -0.002(4) N1baz2 -0.0040(13) 0.0042(15) N2bax1 0.0015(9) 0.0122(8) N2bay1 0.007(2) -0.0182(13) N2baz1 0.0050(9) 0.0338(7) N2bax2 0.0005(13) 0.001(2) N2bay2 0.000(3) -0.004(3) N2baz2 -0.0023(13) 0.0023(14) H2bax1 0.0070(15) 0.0102(13) H2bay1 0.000(4) -0.016(4) H2baz1 -0.0060(18) 0.0382(15) H2bax2 -0.001(2) 0.000(3) H2bay2 0.011(8) -0.003(8) H2baz2 -0.004(2) 0.005(3) H3bax1 0.011(2) 0.0073(19) H3bay1 0.004(6) -0.014(5) H3baz1 -0.0032(17) 0.0378(14) H3bax2 0.000(3) -0.001(4) H3bay2 0.015(10) -0.006(10) H3baz2 -0.003(2) 0.004(3) H4bax1 0.011(2) 0.007(2) H4bay1 0.009(5) -0.013(4) H4baz1 0.0038(15) 0.0354(12) H4bax2 0.001(3) 0.000(4) H4bay2 0.012(9) -0.008(9) H4baz2 -0.001(2) 0.002(2) H5bax1 0.0065(17) 0.0087(16) H5bay1 0.011(4) -0.015(3) H5baz1 0.0082(15) 0.0332(11) H5bax2 0.002(3) 0.001(3) H5bay2 0.005(6) -0.008(6) H5baz2 -0.001(2) 0.001(2) Hn1bax1 0.0018(9) 0.0133(9) Hn1bay1 -0.001(3) -0.019(2) Hn1baz1 -0.0046(13) 0.0372(10) Hn1bax2 -0.0015(14) 0.001(2) Hn1bay2 0.004(5) -0.001(5) Hn1baz2 -0.0048(19) 0.005(2)