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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_I _journal_date_recd_electronic 2005-10-20 _journal_date_accepted 2006-03-13 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2006 _journal_volume 62 _journal_issue 3 _journal_page_first 506 _journal_page_last 512 _journal_paper_doi https://doi.org/10.1107/S010876810600930X _journal_paper_category FA _journal_coeditor_code OG5016 _publ_contact_author_name 'Guiblin, Nicolas' _publ_contact_author_address ;Laboratoire de Cristallographie Ecole Polytechnique Federale de Lausanne Institut de Physique de la Matiere Complexe CH-1015 Lausanne Switzerland ; _publ_contact_author_email dmitry.batuk@uantwerpen.be _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;The incommensurately modulated structure of a tricyclic natural-product-like compound of empirical formula C~22~H~20~O~3~ ; loop_ _publ_author_name _publ_author_address 'Guiblin, Nicolas' ;Laboratoire de Cristallographie Ecole Polytechnique Federale de Lausanne Institut de Physique de la Matiere Complexe CH-1015 Lausanne Switzerland ; 'Fuhrer, Cyril A.' ;Departement fur Chemie und Biochemie Universitat Bern Freiestrasse 3 CH-3012 Bern Switzerland ; 'Haner, Robert' ;Departement fur Chemie und Biochemie Universitat Bern Freiestrasse 3 CH-3012 Bern Switzerland ; 'Stoeckli-Evans, Helen' ;Institut de Microtechnique Universite de Neuchatel Rue Emile Argand 11 Case Postale 158 CH-2009 Neuchatel Switzerland ; 'Schenk, Kurt' ;Laboratoire de Cristallographie Ecole Polytechnique Federale de Lausanne Institut de Physique de la Matiere Complexe CH-1015 Lausanne Switzerland ; 'Chapuis, Gervais' ;Laboratoire de Cristallographie Ecole Polytechnique Federale de Lausanne Institut de Physique de la Matiere Complexe CH-1015 Lausanne Switzerland ; _chemical_name_common ? _chemical_formula_moiety 'C22 H20 O3' _chemical_formula_sum 'C22 H20 O3' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ; 3,4-diphenyl-2a,5a,6,7,8,8a,8b-heptahydro-furo[4,3,2-de]chromen-2-one ; _chemical_formula_weight 332.4 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'P21/c(\a0\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,1/2-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,1/2-x2,1/2+x3,x4 _cell_length_a 7.2527(9) _cell_length_b 24.951(3) _cell_length_c 9.8959(10) _cell_angle_alpha 90 _cell_angle_beta 106.645(8) _cell_angle_gamma 90 _cell_volume 1715.8(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6774 _cell_measurement_theta_min 1.63 _cell_measurement_theta_max 25.59 _cell_measurement_temperature 173 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.2530(6) 0.00000 -1.2123(7) _exptl_crystal_type_of_structure mod _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.2864 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Stoe IPDS-II' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12976 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 51.55 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 2 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _reflns_number_total 40786 _reflns_number_gt 12976 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1411 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.0865 _refine_ls_goodness_of_fit_ref 0.79 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 40786 _refine_ls_number_parameters 328 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 0.13 _refine_diff_density_min -0.14 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.78(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2003)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2003)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1a 0.06084(10) 0.33361(3) 0.34172(7) 0.0259(3) Uani d . 1 . . C C2a 0.21027(16) 0.33613(5) 0.45965(11) 0.0260(3) Uani d . 1 . . C C3a 0.30375(16) 0.28319(5) 0.50984(11) 0.0279(2) Uani d . 1 . . C C4a 0.16577(16) 0.23669(5) 0.50928(11) 0.0278(2) Uani d . 1 . . C C5a -0.03064(16) 0.24806(5) 0.40510(11) 0.0286(3) Uani d . 1 . . C C6a -0.13838(17) 0.19954(5) 0.33403(12) 0.0347(3) Uani d . 1 . . C C7a -0.01272(16) 0.16259(5) 0.27641(12) 0.0328(3) Uani d . 1 . . C C8a 0.15514(17) 0.14294(5) 0.39616(12) 0.0348(3) Uani d . 1 . . C C9a 0.27408(17) 0.18820(5) 0.47561(12) 0.0317(3) Uani d . 1 . . C C10a 0.41384(17) 0.26273(5) 0.41007(12) 0.0325(3) Uani d . 1 . . O O1a -0.01032(15) 0.28351(4) 0.29260(10) 0.02760(18) Uani d . 1 . . O O2a 0.39139(15) 0.20991(5) 0.39030(10) 0.0349(2) Uani d . 1 . . O O3a 0.50849(15) 0.28898(5) 0.35168(11) 0.0445(2) Uani d . 1 . . H H3a 0.38031(10) 0.29203(3) 0.60479(7) 0.0335 Uiso d . 1 . . H H4a 0.13395(10) 0.23071(3) 0.59684(7) 0.0334 Uiso d . 1 . . H H5a -0.10597(10) 0.26494(3) 0.45998(7) 0.0343 Uiso d . 1 . . H H61a -0.18874(10) 0.18003(3) 0.40051(7) 0.0416 Uiso d . 1 . . H H62a -0.24859(10) 0.21078(3) 0.25782(7) 0.0416 Uiso d . 1 . . H H71a -0.08821(10) 0.13218(3) 0.23027(7) 0.0394 Uiso d . 1 . . H H72a 0.03559(10) 0.18190(3) 0.20854(7) 0.0394 Uiso d . 1 . . H H81a 0.10721(10) 0.12142(3) 0.46047(7) 0.0418 Uiso d . 1 . . H H82a 0.23570(10) 0.11957(3) 0.35888(7) 0.0418 Uiso d . 1 . . H H9a 0.34744(10) 0.17155(3) 0.56308(7) 0.038 Uiso d . 1 . . C C17a -0.03780(11) 0.37696(3) 0.24786(6) 0.0264(3) Uani d . 1 . . C C18a 0.06127(19) 0.42215(5) 0.22494(11) 0.0314(3) Uani d . 1 . . C C19a -0.0330(2) 0.46210(5) 0.13544(12) 0.0372(4) Uani d . 1 . . C C20a -0.2258(2) 0.45736(5) 0.06497(12) 0.0407(4) Uani d . 1 . . C C21a -0.3240(2) 0.41270(5) 0.08547(13) 0.0457(4) Uani d . 1 . . C C22a -0.23196(18) 0.37255(5) 0.17630(12) 0.0370(3) Uani d . 1 . . H H18a 0.19775(11) 0.42584(3) 0.27194(6) 0.0377 Uiso d . 1 . . H H19a 0.03701(11) 0.49383(3) 0.12194(6) 0.0446 Uiso d . 1 . . H H20a -0.29208(11) 0.48531(3) 0.00129(6) 0.0489 Uiso d . 1 . . H H21a -0.45967(11) 0.40947(3) 0.03534(6) 0.0548 Uiso d . 1 . . H H22a -0.30379(11) 0.34121(3) 0.18986(6) 0.0444 Uiso d . 1 . . C C11a 0.29006(11) 0.38616(3) 0.53273(7) 0.0286(3) Uani d . 1 . . C C12a 0.48727(19) 0.39440(5) 0.57860(12) 0.0412(4) Uani d . 1 . . C C13a 0.5623(2) 0.44154(6) 0.64588(13) 0.0532(4) Uani d . 1 . . C C14a 0.4430(2) 0.48101(5) 0.66968(13) 0.0500(5) Uani d . 1 . . C C15a 0.2468(2) 0.47306(5) 0.62624(12) 0.0402(4) Uani d . 1 . . C C16a 0.1712(2) 0.42601(5) 0.55957(12) 0.0328(3) Uani d . 1 . . H H12a 0.57370(11) 0.36688(3) 0.56346(7) 0.0495 Uiso d . 1 . . H H13a 0.70050(11) 0.44700(3) 0.67679(7) 0.0639 Uiso d . 1 . . H H14a 0.49653(11) 0.51402(3) 0.71652(7) 0.06 Uiso d . 1 . . H H15a 0.16167(11) 0.50070(3) 0.64264(7) 0.0483 Uiso d . 1 . . H H16a 0.03286(11) 0.42089(3) 0.53124(7) 0.0393 Uiso d . 1 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol C1a 0.0254(4) 0.0259(5) 0.0281(4) -0.0009(4) 0.0103(3) -0.0030(3) C C2a 0.0243(4) 0.0296(5) 0.0243(4) 0.0006(4) 0.0075(3) -0.0012(3) C C3a 0.0269(4) 0.0332(5) 0.0220(3) 0.0025(4) 0.0044(3) -0.0031(3) C C4a 0.0306(4) 0.0318(4) 0.0233(3) 0.0013(4) 0.0112(3) 0.0014(3) C C5a 0.0282(4) 0.0323(5) 0.0291(3) 0.0002(3) 0.0142(3) 0.0021(3) C C6a 0.0288(4) 0.0335(5) 0.0420(4) -0.0030(4) 0.0107(4) 0.0035(4) C C7a 0.0316(4) 0.0324(5) 0.0334(4) -0.0037(4) 0.0075(3) -0.0028(4) C C8a 0.0379(5) 0.0319(5) 0.0349(4) 0.0016(4) 0.0108(4) -0.0004(4) C C9a 0.0335(4) 0.0336(5) 0.0269(4) 0.0039(4) 0.0070(3) 0.0043(3) C C10a 0.0217(4) 0.0392(6) 0.0335(4) 0.0062(4) 0.0030(3) 0.0021(4) C O1a 0.0287(3) 0.0279(3) 0.0250(2) -0.0003(2) 0.0057(2) 0.0009(2) O O2a 0.0293(3) 0.0351(4) 0.0434(3) 0.0029(3) 0.0156(2) -0.0049(3) O O3a 0.0337(3) 0.0492(5) 0.0573(3) 0.0016(3) 0.0238(3) 0.0041(3) O C17a 0.0285(5) 0.0305(5) 0.0203(4) 0.0016(4) 0.0073(4) -0.0014(3) C C18a 0.0276(6) 0.0433(6) 0.0229(4) -0.0017(5) 0.0064(4) 0.0001(4) C C19a 0.0441(7) 0.0391(6) 0.0278(5) -0.0049(5) 0.0094(5) 0.0050(4) C C20a 0.0445(8) 0.0407(6) 0.0314(5) 0.0058(5) 0.0020(5) 0.0085(4) C C21a 0.0340(6) 0.0426(6) 0.0494(6) -0.0006(5) -0.0057(5) 0.0085(5) C C22a 0.0309(5) 0.0335(5) 0.0403(5) -0.0028(4) 0.0004(4) 0.0048(4) C C11a 0.0291(5) 0.0325(5) 0.0220(4) 0.0038(4) 0.0041(4) 0.0019(3) C C12a 0.0315(6) 0.0365(6) 0.0475(5) 0.0042(4) -0.0018(4) -0.0082(4) C C13a 0.0334(7) 0.0456(6) 0.0691(7) -0.0005(5) -0.0038(6) -0.0141(5) C C14a 0.0536(9) 0.0394(6) 0.0477(6) 0.0018(6) -0.0003(6) -0.0099(5) C C15a 0.0494(8) 0.0371(6) 0.0335(5) 0.0106(5) 0.0110(6) -0.0020(4) C C16a 0.0329(6) 0.0378(5) 0.0270(4) 0.0021(5) 0.0076(4) -0.000055(16) C loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.25300 0.00000 -1.21230 2 0.50600 0.00000 -2.42460 3 0.75900 0.00000 -3.63690 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 C1ax1 C1a x 1 C1ay1 C1a y 1 C1az1 C1a z 1 C1ax2 C1a x 2 C1ay2 C1a y 2 C1az2 C1a z 2 C1ax3 C1a x 3 C1ay3 C1a y 3 C1az3 C1a z 3 C2ax1 C2a x 1 C2ay1 C2a y 1 C2az1 C2a z 1 C2ax2 C2a x 2 C2ay2 C2a y 2 C2az2 C2a z 2 C2ax3 C2a x 3 C2ay3 C2a y 3 C2az3 C2a z 3 C3ax1 C3a x 1 C3ay1 C3a y 1 C3az1 C3a z 1 C3ax2 C3a x 2 C3ay2 C3a y 2 C3az2 C3a z 2 C3ax3 C3a x 3 C3ay3 C3a y 3 C3az3 C3a z 3 C4ax1 C4a x 1 C4ay1 C4a y 1 C4az1 C4a z 1 C4ax2 C4a x 2 C4ay2 C4a y 2 C4az2 C4a z 2 C4ax3 C4a x 3 C4ay3 C4a y 3 C4az3 C4a z 3 C5ax1 C5a x 1 C5ay1 C5a y 1 C5az1 C5a z 1 C5ax2 C5a x 2 C5ay2 C5a y 2 C5az2 C5a z 2 C5ax3 C5a x 3 C5ay3 C5a y 3 C5az3 C5a z 3 C6ax1 C6a x 1 C6ay1 C6a y 1 C6az1 C6a z 1 C6ax2 C6a x 2 C6ay2 C6a y 2 C6az2 C6a z 2 C6ax3 C6a x 3 C6ay3 C6a y 3 C6az3 C6a z 3 C7ax1 C7a x 1 C7ay1 C7a y 1 C7az1 C7a z 1 C7ax2 C7a x 2 C7ay2 C7a y 2 C7az2 C7a z 2 C7ax3 C7a x 3 C7ay3 C7a y 3 C7az3 C7a z 3 C8ax1 C8a x 1 C8ay1 C8a y 1 C8az1 C8a z 1 C8ax2 C8a x 2 C8ay2 C8a y 2 C8az2 C8a z 2 C8ax3 C8a x 3 C8ay3 C8a y 3 C8az3 C8a z 3 C9ax1 C9a x 1 C9ay1 C9a y 1 C9az1 C9a z 1 C9ax2 C9a x 2 C9ay2 C9a y 2 C9az2 C9a z 2 C9ax3 C9a x 3 C9ay3 C9a y 3 C9az3 C9a z 3 C10ax1 C10a x 1 C10ay1 C10a y 1 C10az1 C10a z 1 C10ax2 C10a x 2 C10ay2 C10a y 2 C10az2 C10a z 2 C10ax3 C10a x 3 C10ay3 C10a y 3 C10az3 C10a z 3 O1ax1 O1a x 1 O1ay1 O1a y 1 O1az1 O1a z 1 O1ax2 O1a x 2 O1ay2 O1a y 2 O1az2 O1a z 2 O1ax3 O1a x 3 O1ay3 O1a y 3 O1az3 O1a z 3 O2ax1 O2a x 1 O2ay1 O2a y 1 O2az1 O2a z 1 O2ax2 O2a x 2 O2ay2 O2a y 2 O2az2 O2a z 2 O2ax3 O2a x 3 O2ay3 O2a y 3 O2az3 O2a z 3 O3ax1 O3a x 1 O3ay1 O3a y 1 O3az1 O3a z 1 O3ax2 O3a x 2 O3ay2 O3a y 2 O3az2 O3a z 2 O3ax3 O3a x 3 O3ay3 O3a y 3 O3az3 O3a z 3 H3ax1 H3a x 1 H3ay1 H3a y 1 H3az1 H3a z 1 H3ax2 H3a x 2 H3ay2 H3a y 2 H3az2 H3a z 2 H3ax3 H3a x 3 H3ay3 H3a y 3 H3az3 H3a z 3 H4ax1 H4a x 1 H4ay1 H4a y 1 H4az1 H4a z 1 H4ax2 H4a x 2 H4ay2 H4a y 2 H4az2 H4a z 2 H4ax3 H4a x 3 H4ay3 H4a y 3 H4az3 H4a z 3 H5ax1 H5a x 1 H5ay1 H5a y 1 H5az1 H5a z 1 H5ax2 H5a x 2 H5ay2 H5a y 2 H5az2 H5a z 2 H5ax3 H5a x 3 H5ay3 H5a y 3 H5az3 H5a z 3 H61ax1 H61a x 1 H61ay1 H61a y 1 H61az1 H61a z 1 H61ax2 H61a x 2 H61ay2 H61a y 2 H61az2 H61a z 2 H61ax3 H61a x 3 H61ay3 H61a y 3 H61az3 H61a z 3 H62ax1 H62a x 1 H62ay1 H62a y 1 H62az1 H62a z 1 H62ax2 H62a x 2 H62ay2 H62a y 2 H62az2 H62a z 2 H62ax3 H62a x 3 H62ay3 H62a y 3 H62az3 H62a z 3 H71ax1 H71a x 1 H71ay1 H71a y 1 H71az1 H71a z 1 H71ax2 H71a x 2 H71ay2 H71a y 2 H71az2 H71a z 2 H71ax3 H71a x 3 H71ay3 H71a y 3 H71az3 H71a z 3 H72ax1 H72a x 1 H72ay1 H72a y 1 H72az1 H72a z 1 H72ax2 H72a x 2 H72ay2 H72a y 2 H72az2 H72a z 2 H72ax3 H72a x 3 H72ay3 H72a y 3 H72az3 H72a z 3 H81ax1 H81a x 1 H81ay1 H81a y 1 H81az1 H81a z 1 H81ax2 H81a x 2 H81ay2 H81a y 2 H81az2 H81a z 2 H81ax3 H81a x 3 H81ay3 H81a y 3 H81az3 H81a z 3 H82ax1 H82a x 1 H82ay1 H82a y 1 H82az1 H82a z 1 H82ax2 H82a x 2 H82ay2 H82a y 2 H82az2 H82a z 2 H82ax3 H82a x 3 H82ay3 H82a y 3 H82az3 H82a z 3 H9ax1 H9a x 1 H9ay1 H9a y 1 H9az1 H9a z 1 H9ax2 H9a x 2 H9ay2 H9a y 2 H9az2 H9a z 2 H9ax3 H9a x 3 H9ay3 H9a y 3 H9az3 H9a z 3 C17ax1 C17a x 1 C17ay1 C17a y 1 C17az1 C17a z 1 C17ax2 C17a x 2 C17ay2 C17a y 2 C17az2 C17a z 2 C17ax3 C17a x 3 C17ay3 C17a y 3 C17az3 C17a z 3 C18ax1 C18a x 1 C18ay1 C18a y 1 C18az1 C18a z 1 C18ax2 C18a x 2 C18ay2 C18a y 2 C18az2 C18a z 2 C18ax3 C18a x 3 C18ay3 C18a y 3 C18az3 C18a z 3 C19ax1 C19a x 1 C19ay1 C19a y 1 C19az1 C19a z 1 C19ax2 C19a x 2 C19ay2 C19a y 2 C19az2 C19a z 2 C19ax3 C19a x 3 C19ay3 C19a y 3 C19az3 C19a z 3 C20ax1 C20a x 1 C20ay1 C20a y 1 C20az1 C20a z 1 C20ax2 C20a x 2 C20ay2 C20a y 2 C20az2 C20a z 2 C20ax3 C20a x 3 C20ay3 C20a y 3 C20az3 C20a z 3 C21ax1 C21a x 1 C21ay1 C21a y 1 C21az1 C21a z 1 C21ax2 C21a x 2 C21ay2 C21a y 2 C21az2 C21a z 2 C21ax3 C21a x 3 C21ay3 C21a y 3 C21az3 C21a z 3 C22ax1 C22a x 1 C22ay1 C22a y 1 C22az1 C22a z 1 C22ax2 C22a x 2 C22ay2 C22a y 2 C22az2 C22a z 2 C22ax3 C22a x 3 C22ay3 C22a y 3 C22az3 C22a z 3 H18ax1 H18a x 1 H18ay1 H18a y 1 H18az1 H18a z 1 H18ax2 H18a x 2 H18ay2 H18a y 2 H18az2 H18a z 2 H18ax3 H18a x 3 H18ay3 H18a y 3 H18az3 H18a z 3 H19ax1 H19a x 1 H19ay1 H19a y 1 H19az1 H19a z 1 H19ax2 H19a x 2 H19ay2 H19a y 2 H19az2 H19a z 2 H19ax3 H19a x 3 H19ay3 H19a y 3 H19az3 H19a z 3 H20ax1 H20a x 1 H20ay1 H20a y 1 H20az1 H20a z 1 H20ax2 H20a x 2 H20ay2 H20a y 2 H20az2 H20a z 2 H20ax3 H20a x 3 H20ay3 H20a y 3 H20az3 H20a z 3 H21ax1 H21a x 1 H21ay1 H21a y 1 H21az1 H21a z 1 H21ax2 H21a x 2 H21ay2 H21a y 2 H21az2 H21a z 2 H21ax3 H21a x 3 H21ay3 H21a y 3 H21az3 H21a z 3 H22ax1 H22a x 1 H22ay1 H22a y 1 H22az1 H22a z 1 H22ax2 H22a x 2 H22ay2 H22a y 2 H22az2 H22a z 2 H22ax3 H22a x 3 H22ay3 H22a y 3 H22az3 H22a z 3 C11ax1 C11a x 1 C11ay1 C11a y 1 C11az1 C11a z 1 C11ax2 C11a x 2 C11ay2 C11a y 2 C11az2 C11a z 2 C11ax3 C11a x 3 C11ay3 C11a y 3 C11az3 C11a z 3 C12ax1 C12a x 1 C12ay1 C12a y 1 C12az1 C12a z 1 C12ax2 C12a x 2 C12ay2 C12a y 2 C12az2 C12a z 2 C12ax3 C12a x 3 C12ay3 C12a y 3 C12az3 C12a z 3 C13ax1 C13a x 1 C13ay1 C13a y 1 C13az1 C13a z 1 C13ax2 C13a x 2 C13ay2 C13a y 2 C13az2 C13a z 2 C13ax3 C13a x 3 C13ay3 C13a y 3 C13az3 C13a z 3 C14ax1 C14a x 1 C14ay1 C14a y 1 C14az1 C14a z 1 C14ax2 C14a x 2 C14ay2 C14a y 2 C14az2 C14a z 2 C14ax3 C14a x 3 C14ay3 C14a y 3 C14az3 C14a z 3 C15ax1 C15a x 1 C15ay1 C15a y 1 C15az1 C15a z 1 C15ax2 C15a x 2 C15ay2 C15a y 2 C15az2 C15a z 2 C15ax3 C15a x 3 C15ay3 C15a y 3 C15az3 C15a z 3 C16ax1 C16a x 1 C16ay1 C16a y 1 C16az1 C16a z 1 C16ax2 C16a x 2 C16ay2 C16a y 2 C16az2 C16a z 2 C16ax3 C16a x 3 C16ay3 C16a y 3 C16az3 C16a z 3 H12ax1 H12a x 1 H12ay1 H12a y 1 H12az1 H12a z 1 H12ax2 H12a x 2 H12ay2 H12a y 2 H12az2 H12a z 2 H12ax3 H12a x 3 H12ay3 H12a y 3 H12az3 H12a z 3 H13ax1 H13a x 1 H13ay1 H13a y 1 H13az1 H13a z 1 H13ax2 H13a x 2 H13ay2 H13a y 2 H13az2 H13a z 2 H13ax3 H13a x 3 H13ay3 H13a y 3 H13az3 H13a z 3 H14ax1 H14a x 1 H14ay1 H14a y 1 H14az1 H14a z 1 H14ax2 H14a x 2 H14ay2 H14a y 2 H14az2 H14a z 2 H14ax3 H14a x 3 H14ay3 H14a y 3 H14az3 H14a z 3 H15ax1 H15a x 1 H15ay1 H15a y 1 H15az1 H15a z 1 H15ax2 H15a x 2 H15ay2 H15a y 2 H15az2 H15a z 2 H15ax3 H15a x 3 H15ay3 H15a y 3 H15az3 H15a z 3 H16ax1 H16a x 1 H16ay1 H16a y 1 H16az1 H16a z 1 H16ax2 H16a x 2 H16ay2 H16a y 2 H16az2 H16a z 2 H16ax3 H16a x 3 H16ay3 H16a y 3 H16az3 H16a z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin C1ax1 -0.01350(8) 0.02109(8) C1ay1 0.011861(17) 0.010929(18) C1az1 0.00551(6) -0.00361(6) C1ax2 -0.00205(12) 0.00120(14) C1ay2 -0.000570(19) 0.00089(2) C1az2 -0.00057(11) -0.00077(12) C1ax3 -0.0017(3) -0.0001(4) C1ay3 -0.00001(5) -0.00053(6) C1az3 0.00037(12) 0.0013(3) C2ax1 -0.01276(8) 0.02229(8) C2ay1 0.012015(17) 0.009944(18) C2az1 0.00500(6) -0.00419(6) C2ax2 -0.00219(12) 0.00141(14) C2ay2 -0.000546(18) 0.00117(2) C2az2 -0.00049(10) -0.00095(12) C2ax3 -0.0007(3) 0.0006(4) C2ay3 0.00017(5) -0.00056(6) C2az3 -0.00034(7) 0.0008(3) C3ax1 -0.00460(6) 0.01230(6) C3ay1 0.012533(19) 0.00899(2) C3az1 0.00011(5) -0.00178(5) C3ax2 -0.00191(11) 0.00208(12) C3ay2 -0.00052(2) 0.00130(3) C3az2 -0.00054(8) -0.00035(9) C3ax3 0.0005(2) 0.0009(4) C3ay3 0.00027(5) -0.00057(7) C3az3 -0.00068(13) 0.0003(3) C4ax1 0.00259(6) 0.00354(6) C4ay1 0.010456(18) 0.011468(19) C4az1 -0.00278(4) 0.00123(4) C4ax2 -0.00167(10) 0.00266(11) C4ay2 -0.00060(2) 0.00123(3) C4az2 -0.00075(6) 0.00047(7) C4ax3 0.0016(2) 0.0012(3) C4ay3 0.00011(5) -0.00060(7) C4az3 0.00041(4) 0.0008(2) C5ax1 0.00011(5) 0.00522(5) C5ay1 0.009346(19) 0.01350(2) C5az1 -0.00076(5) 0.00133(5) C5ax2 -0.00165(8) 0.00237(10) C5ay2 -0.00066(2) 0.00096(2) C5az2 -0.00084(9) 0.00055(9) C5ax3 0.00061(8) 0.0007(3) C5ay3 -0.00012(7) -0.00059(7) C5az3 0.0014(2) 0.0015(3) C6ax1 0.00660(6) -0.00456(6) C6ay1 0.00899(2) 0.01441(2) C6az1 -0.00422(6) 0.00418(6) C6ax2 -0.00129(10) 0.00277(11) C6ay2 -0.00068(3) 0.00078(3) C6az2 -0.00100(12) 0.00131(13) C6ax3 0.00073(19) 0.0004(3) C6ay3 -0.00024(8) -0.00057(8) C6az3 0.0021(3) 0.0017(4) C7ax1 0.01093(8) -0.01240(8) C7ay1 0.01191(2) 0.01131(2) C7az1 -0.00831(6) 0.00544(6) C7ax2 -0.00095(13) 0.00295(14) C7ay2 -0.00058(3) 0.00074(3) C7az2 -0.00097(11) 0.00159(12) C7ax3 0.0002(3) -0.0003(4) C7ay3 -0.00010(6) -0.00051(8) C7az3 0.00124(19) 0.0009(4) C8ax1 0.01491(8) -0.01550(8) C8ay1 0.012315(16) 0.010018(17) C8az1 -0.01077(7) 0.00593(6) C8ax2 -0.00095(12) 0.00340(14) C8ay2 -0.000544(16) 0.001032(19) C8az2 -0.00092(11) 0.00168(13) C8ax3 0.0016(3) 0.0005(4) C8ay3 0.00010(5) -0.00054(5) C8az3 0.00048(6) 0.0003(3) C9ax1 0.00897(6) -0.00630(6) C9ay1 0.012695(18) 0.009024(19) C9az1 -0.00763(5) 0.00320(5) C9ax2 -0.00130(11) 0.00305(12) C9ay2 -0.00052(2) 0.00123(2) C9az2 -0.00076(8) 0.00094(10) C9ax3 0.0016(2) 0.0008(3) C9ay3 0.00024(5) -0.00055(6) C9az3 -0.00027(10) 0.0001(3) C10ax1 -0.00318(5) 0.00734(5) C10ay1 0.01598(2) 0.00555(2) C10az1 -0.00261(5) -0.00138(5) C10ax2 -0.00162(9) 0.00197(10) C10ay2 -0.00040(2) 0.00118(3) C10az2 -0.00048(9) -0.00029(10) C10ax3 -0.00073(11) -0.0001(3) C10ay3 0.00040(7) -0.00048(7) C10az3 -0.0016(2) -0.0004(3) O1ax1 -0.00660(6) 0.01112(6) O1ay1 0.01166(2) 0.01150(2) O1az1 0.00173(5) -0.00079(5) O1ax2 -0.00170(11) 0.00166(12) O1ay2 -0.00059(2) 0.00077(3) O1az2 -0.00071(9) -0.00002(10) O1ax3 -0.0014(2) -0.0003(3) O1ay3 -0.00009(6) -0.00052(8) O1az3 0.00088(18) 0.0013(3) O2ax1 0.00437(5) -0.00300(5) O2ay1 0.015993(19) 0.00567(2) O2az1 -0.00688(5) 0.00141(5) O2ax2 -0.00128(9) 0.00251(10) O2ay2 -0.00040(2) 0.00114(2) O2az2 -0.00060(9) 0.00044(10) O2ax3 -0.00012(12) -0.0001(3) O2ay3 0.00038(7) -0.00048(7) O2az3 -0.0014(2) -0.0005(3) O3ax1 -0.00804(6) 0.01177(6) O3ay1 0.01845(2) 0.00299(2) O3az1 -0.00126(7) -0.00326(7) O3ax2 -0.00167(10) 0.00147(11) O3ay2 -0.00032(3) 0.00113(3) O3az2 -0.00033(12) -0.00081(13) O3ax3 -0.00212(19) -0.0007(3) O3ay3 0.00052(9) -0.00042(8) O3az3 -0.0025(3) -0.0008(4) H3ax1 -0.00488(8) 0.01466(8) H3ay1 0.01199(2) 0.00898(3) H3az1 0.00057(6) -0.00241(5) H3ax2 -0.00208(15) 0.00219(16) H3ay2 -0.00053(3) 0.00150(4) H3az2 -0.00050(10) -0.00052(11) H3ax3 0.0014(4) 0.0015(5) H3ay3 0.00036(6) -0.00060(11) H3az3 -0.0010(2) 0.0002(3) H4ax1 0.00468(8) 0.00316(7) H4ay1 0.00841(2) 0.01331(2) H4az1 -0.00282(4) 0.00183(4) H4ax2 -0.00177(14) 0.00298(15) H4ay2 -0.00066(3) 0.00137(4) H4az2 -0.00081(6) 0.00065(8) H4ax3 0.0029(4) 0.0020(4) H4ay3 0.00008(5) -0.00066(10) H4az3 0.00088(9) 0.0010(2) H5ax1 -0.00146(6) 0.00907(5) H5ay1 0.00723(2) 0.01566(2) H5az1 0.00131(6) 0.00088(6) H5ax2 -0.00185(10) 0.00237(11) H5ay2 -0.00073(3) 0.00102(3) H5az2 -0.00087(11) 0.00046(11) H5ax3 0.00125(17) 0.0012(3) H5ay3 -0.00021(8) -0.00064(8) H5az3 0.0020(3) 0.0020(3) H61ax1 0.01045(7) -0.00770(6) H61ay1 0.00704(2) 0.01629(2) H61az1 -0.00531(7) 0.00553(7) H61ax2 -0.00128(11) 0.00319(12) H61ay2 -0.00075(3) 0.00087(3) H61az2 -0.00110(14) 0.00168(15) H61ax3 0.0020(2) 0.0010(3) H61ay3 -0.00030(9) -0.00062(9) H61az3 0.0027(3) 0.0019(4) H62ax1 0.00427(7) -0.00282(7) H62ay1 0.00868(3) 0.01530(3) H62az1 -0.00273(8) 0.00396(8) H62ax2 -0.00129(12) 0.00251(14) H62ay2 -0.00070(4) 0.00059(4) H62az2 -0.00104(15) 0.00128(15) H62ax3 -0.0001(3) -0.0001(4) H62ay3 -0.00037(10) -0.00056(11) H62az3 0.0026(4) 0.0021(5) H71ax1 0.01500(10) -0.01853(10) H71ay1 0.01160(2) 0.01200(2) H71az1 -0.01042(8) 0.00727(8) H71ax2 -0.00073(16) 0.00321(18) H71ay2 -0.00060(3) 0.00062(4) H71az2 -0.00108(14) 0.00208(16) H71ax3 0.0003(4) -0.0005(5) H71ay3 -0.00019(7) -0.00050(10) H71az3 0.0017(3) 0.0011(4) H72ax1 0.00709(8) -0.00930(8) H72ay1 0.01386(2) 0.00945(2) H72az1 -0.00723(5) 0.00411(5) H72ax2 -0.00096(14) 0.00253(15) H72ay2 -0.00051(3) 0.00065(4) H72az2 -0.00087(9) 0.00122(11) H72ax3 -0.0011(4) -0.0009(4) H72ay3 -0.00004(6) -0.00046(9) H72az3 0.00067(15) 0.0007(3) H81ax1 0.01902(9) -0.01906(9) H81ay1 0.010442(17) 0.011816(18) H81az1 -0.01204(8) 0.00736(8) H81ax2 -0.00092(14) 0.00383(16) H81ay2 -0.000607(19) 0.00112(2) H81az2 -0.00102(12) 0.00207(15) H81ax3 0.0029(4) 0.0011(4) H81ay3 0.00004(5) -0.00059(6) H81az3 0.00104(10) 0.0006(4) H82ax1 0.01763(9) -0.02047(9) H82ay1 0.014199(16) 0.008022(17) H82az1 -0.01336(8) 0.00671(8) H82ax2 -0.00073(14) 0.00351(16) H82ay2 -0.000478(17) 0.00101(2) H82az2 -0.00090(13) 0.00185(15) H82ax3 0.0013(3) 0.0001(4) H82ay3 0.00019(5) -0.00050(6) H82az3 -0.00010(9) -0.0002(4) H9ax1 0.01234(8) -0.00893(8) H9ay1 0.01224(2) 0.00897(2) H9az1 -0.00928(6) 0.00389(6) H9ax2 -0.00130(14) 0.00342(15) H9ay2 -0.00052(3) 0.00142(3) H9az2 -0.00076(10) 0.00111(12) H9ax3 0.0028(4) 0.0014(4) H9ay3 0.00033(6) -0.00059(9) H9az3 -0.00048(18) -0.0001(3) C17ax1 -0.03105(16) -0.02005(16) C17ay1 -0.00837(4) 0.01322(4) C17az1 0.01125(10) 0.00771(10) C17ax2 0.00164(16) -0.0015(2) C17ay2 0.00030(4) -0.00095(5) C17az2 0.00150(13) 0.00163(14) C17ax3 0.0003(4) -0.0022(4) C17ay3 -0.00100(11) -0.00006(10) C17az3 -0.0006(3) -0.0024(3) C18ax1 -0.03781(12) -0.02953(12) C18ay1 -0.00704(4) 0.01578(4) C18az1 0.01100(10) 0.01198(11) C18ax2 0.00133(15) -0.00068(15) C18ay2 0.00036(4) -0.00126(5) C18az2 0.00149(14) 0.00065(14) C18ax3 -0.0001(2) -0.0028(3) C18ay3 -0.00090(12) 0.00024(12) C18az3 -0.0005(3) -0.0012(3) C19ax1 -0.04639(13) -0.03726(13) C19ay1 -0.00627(3) 0.01537(3) C19az1 0.01772(9) 0.01402(10) C19ax2 0.00067(12) -0.00041(15) C19ay2 0.00057(3) -0.00114(4) C19az2 0.00255(12) 0.00097(13) C19ax3 -0.0003(2) -0.0030(3) C19ay3 -0.00098(8) 0.00029(8) C19az3 -0.0006(3) -0.0009(3) C20ax1 -0.04857(13) -0.03554(14) C20ay1 -0.00675(3) 0.01248(3) C20az1 0.02467(8) 0.01184(9) C20ax2 0.00025(14) -0.00099(16) C20ay2 0.00072(4) -0.00072(4) C20az2 0.00362(11) 0.00226(12) C20ax3 -0.0001(3) -0.0026(3) C20ay3 -0.00115(9) 0.00006(9) C20az3 -0.0010(3) -0.0017(3) C21ax1 -0.04206(11) -0.02613(11) C21ay1 -0.00803(4) 0.00998(4) C21az1 0.02489(9) 0.00763(10) C21ax2 0.00052(13) -0.00182(14) C21ay2 0.00067(3) -0.00041(5) C21az2 0.00363(13) 0.00323(13) C21ax3 0.00026(16) -0.0020(3) C21ay3 -0.00125(11) -0.00022(10) C21az3 -0.0011(3) -0.0029(3) C22ax1 -0.03332(15) -0.01839(15) C22ay1 -0.00884(3) 0.01032(3) C22az1 0.01827(10) 0.00555(10) C22ax2 0.00121(12) -0.00206(18) C22ay2 0.00046(3) -0.00052(3) C22az2 0.00258(13) 0.00293(14) C22ax3 0.0005(3) -0.0018(4) C22ay3 -0.00118(8) -0.00029(8) C22az3 -0.0010(3) -0.0032(3) H18ax1 -0.03653(15) -0.03076(15) H18ay1 -0.00665(6) 0.01788(6) H18az1 0.00607(15) 0.01356(16) H18ax2 0.00159(19) -0.00030(18) H18ay2 0.00025(5) -0.00157(8) H18az2 0.0007(2) -0.0003(2) H18ax3 -0.0002(3) -0.0030(4) H18ay3 -0.00078(18) 0.00041(17) H18az3 -0.0002(5) -0.0005(5) H19ax1 -0.05093(17) -0.04397(17) H19ay1 -0.00538(4) 0.01714(4) H19az1 0.01757(14) 0.01701(14) H19ax2 0.00049(13) 0.0002(2) H19ay2 0.00060(3) -0.00136(5) H19az2 0.00254(18) 0.00028(19) H19ax3 -0.0006(4) -0.0034(4) H19ay3 -0.00090(10) 0.00050(10) H19az3 -0.0005(4) 0.0000(4) H20ax1 -0.05465(19) -0.04093(19) H20ay1 -0.00620(4) 0.01221(4) H20az1 0.02937(12) 0.01327(13) H20ax2 -0.00023(19) -0.0008(2) H20ay2 0.00087(5) -0.00063(6) H20az2 0.00436(16) 0.00248(17) H20ax3 -0.0003(5) -0.0028(5) H20ay3 -0.00120(13) 0.00011(12) H20az3 -0.0011(4) -0.0015(4) H21ax1 -0.04365(14) -0.02494(14) H21ay1 -0.00836(6) 0.00796(6) H21az1 0.02977(14) 0.00611(15) H21ax2 0.00023(17) -0.00223(17) H21ay2 0.00078(4) -0.00011(7) H21az2 0.00438(19) 0.00413(19) H21ax3 0.0004(3) -0.0018(4) H21ay3 -0.00137(16) -0.00038(15) H21az3 -0.0014(4) -0.0035(4) H22ax1 -0.0288(2) -0.0118(2) H22ay1 -0.00975(4) 0.00851(4) H22az1 0.01854(15) 0.00256(15) H22ax2 0.00140(14) -0.0026(2) H22ay2 0.00042(3) -0.00030(4) H22az2 0.00261(19) 0.0036(2) H22ax3 0.0007(5) -0.0014(5) H22ay3 -0.00125(10) -0.00050(10) H22az3 -0.0011(5) -0.0041(5) C11ax1 0.02790(16) 0.02688(17) C11ay1 0.01173(3) -0.00921(3) C11az1 -0.00684(11) -0.01139(11) C11ax2 0.0026(2) -0.00160(17) C11ay2 0.00119(4) -0.00118(4) C11az2 -0.00049(17) 0.00034(15) C11ax3 -0.0041(4) 0.0017(4) C11ay3 0.00017(7) 0.00092(10) C11az3 -0.0005(3) 0.0007(3) C12ax1 0.02920(14) 0.02811(15) C12ay1 0.01010(3) -0.01139(3) C12az1 -0.01557(10) -0.01229(10) C12ax2 0.00248(18) -0.00168(16) C12ay2 0.00161(4) -0.00105(4) C12az2 -0.00192(16) 0.00049(13) C12ax3 -0.0043(3) 0.0018(3) C12ay3 0.00044(5) 0.00081(9) C12az3 -0.0003(3) 0.0000(3) C13ax1 0.03892(11) 0.03504(12) C13ay1 0.00982(4) -0.01079(4) C13az1 -0.01894(9) -0.01928(9) C13ax2 0.00199(14) -0.00213(12) C13ay2 0.00149(5) -0.00114(4) C13az2 -0.00098(15) 0.00123(9) C13ax3 -0.0052(3) 0.0025(3) C13ay3 0.00035(7) 0.00085(10) C13az3 0.0008(2) -0.0006(2) C14ax1 0.04757(13) 0.04082(14) C14ay1 0.01118(3) -0.00800(3) C14az1 -0.01367(9) -0.02545(9) C14ax2 0.00169(18) -0.00251(15) C14ay2 0.00095(4) -0.00136(4) C14az2 0.00139(14) 0.00182(12) C14ax3 -0.0060(3) 0.0032(3) C14ay3 -0.00003(5) 0.00100(9) C14az3 0.0016(3) -0.0005(2) C15ax1 0.04650(12) 0.03963(13) C15ay1 0.01283(3) -0.00577(3) C15az1 -0.00495(9) -0.02459(9) C15ax2 0.00188(16) -0.00243(13) C15ay2 0.00051(4) -0.00150(4) C15az2 0.00282(15) 0.00168(11) C15ax3 -0.0058(3) 0.0031(3) C15ay3 -0.00031(5) 0.00112(9) C15az3 0.0014(3) 0.0002(2) C16ax1 0.03685(12) 0.03271(13) C16ay1 0.01311(4) -0.00634(4) C16az1 -0.00155(10) -0.01762(10) C16ax2 0.00238(16) -0.00198(12) C16ay2 0.00063(5) -0.00141(5) C16az2 0.00189(17) 0.00094(9) C16ax3 -0.0049(3) 0.0024(3) C16ay3 -0.00022(8) 0.00108(11) C16az3 0.0004(2) 0.0008(3) H12ax1 0.02324(18) 0.02408(19) H12ay1 0.00913(4) -0.01335(4) H12az1 -0.01937(15) -0.00798(15) H12ax2 0.0027(2) -0.0014(2) H12ay2 0.00199(5) -0.00090(5) H12az2 -0.0036(2) 0.00008(18) H12ax3 -0.0037(4) 0.0014(5) H12ay3 0.00071(8) 0.00070(11) H12az3 -0.0008(4) -0.0001(5) H13ax1 0.03969(12) 0.03586(13) H13ay1 0.00867(5) -0.01236(6) H13az1 -0.02507(14) -0.01986(14) H13ax2 0.00187(17) -0.00218(12) H13ay2 0.00179(7) -0.00104(6) H13az2 -0.0020(2) 0.00132(9) H13ax3 -0.0053(3) 0.0026(3) H13ay3 0.00054(12) 0.00076(14) H13az3 0.0009(2) -0.0011(4) H14ax1 0.05434(19) 0.0457(2) H14ay1 0.01098(4) -0.00761(4) H14az1 -0.01608(13) -0.03034(13) H14ax2 0.0013(3) -0.0028(2) H14ay2 0.00087(5) -0.00142(5) H14az2 0.0020(2) 0.00234(18) H14ax3 -0.0066(4) 0.0037(5) H14ay3 -0.00009(9) 0.00103(11) H14az3 0.0023(4) -0.0009(4) H15ax1 0.05257(15) 0.04368(17) H15ay1 0.01379(4) -0.00379(4) H15az1 -0.00119(14) -0.02892(14) H15ax2 0.0017(2) -0.00270(17) H15ay2 0.00013(5) -0.00165(5) H15az2 0.0045(2) 0.00209(15) H15ax3 -0.0064(4) 0.0035(4) H15ay3 -0.00057(8) 0.00123(11) H15az3 0.0020(4) 0.0003(4) H16ax1 0.03636(14) 0.03194(14) H16ay1 0.01428(6) -0.00470(6) H16az1 0.00464(15) -0.01709(15) H16ax2 0.0025(2) -0.00193(13) H16ay2 0.00031(8) -0.00151(7) H16az2 0.0029(3) 0.00085(10) H16ax3 -0.0048(3) 0.0024(4) H16ay3 -0.00042(13) 0.00117(16) H16az3 0.0002(2) 0.0012(5)