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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 2.4. # # # # 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 # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2006 Version : 23/10/2008' _journal_date_recd_electronic 2009-02-13 _journal_date_accepted 2009-04-27 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2009 _journal_volume 65 _journal_issue 3 _journal_page_first 249 _journal_page_last 268 _journal_paper_doi https://doi.org/10.1107/S0108768109015614 _journal_paper_category FE _journal_coeditor_code BK5084 _publ_contact_author_name 'Wagner, Trixie' _publ_contact_author_address ; Novartis Institutes for BioMedical Research 4002 Basel Switzerland ; _publ_contact_author_email trixie.wagner@novartis.com _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;A non-mathematical introduction to the superspace description of modulated structures ; loop_ _publ_author_name _publ_author_address 'Wagner, Trixie' ; Novartis Institutes for BioMedical Research 4002 Basel Switzerland ; 'Schonleber, Andreas' ;Laboratory of Crystallography University of Bayreuth 95440 Bayreuth Germany ; data_I _chemical_name_systematic ; (6R,7aS)-6-(tert-Butyl-dimethyl-silanyloxy)-1-hydroxy-2-phenyl-5,6,7,7a- tetrahydro-pyrrolizin-3-one ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H27 N1 O3 Si1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 345.5 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'P21(\a0\g)0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3,-x4 _cell_length_a 6.425(2) _cell_length_b 6.522(2) _cell_length_c 22.716(6) _cell_angle_alpha 90 _cell_angle_beta 90.739(11) _cell_angle_gamma 90 _cell_volume 951.8(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9555 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 66.59 _cell_measurement_temperature 100 _cell_special_details ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.14216 0.00000 0.38390 _exptl_crystal_type_of_structure mod _exptl_crystal_description platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.2052 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 372 _exptl_absorpt_coefficient_mu 1.215 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2007)' _exptl_absorpt_correction_T_min 0.7120 _exptl_absorpt_correction_T_max 0.9761 _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source 'fine-focus rotating anode' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_method '\w-scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 52466 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_unetI/netI 0.0202 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 66.8 _diffrn_reflns_theta_full 66.56 _diffrn_measured_fraction_theta_max 0.9764 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 4 _diffrn_reflns_limit_index_m_1_min -4 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_special_details ? _reflns_number_total 28265 _reflns_number_gt 24813 _reflns_threshold_expression 'I>3\s(I)' loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt _reflns_class_R_factor_all _reflns_class_wR_factor_all Main 'Main reflections' 0.033 0.034 0.043 Sat1 '1st-order satellites' 0.031 0.033 0.039 Sat2 '2nd-order satellites' 0.032 0.035 0.038 Sat3 '3rd-order satellites' 0.040 0.049 0.041 Sat4 '4th-order satellites' 0.063 0.093 0.064 _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.0418 _refine_ls_goodness_of_fit_ref 2.38 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 28265 _refine_ls_number_parameters 1396 _refine_ls_number_restraints 2 _refine_ls_number_constraints 729 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_shift/su_max 0.0082 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 0.27 _refine_diff_density_min -0.39 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.018 0.009 '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' N 0.031 0.018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.049 0.032 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.254 0.330 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'SMART V5.630 (Bruker AXS, 2003)' _computing_cell_refinement 'Saint V7.36A (Bruker AXS, 2006)' _computing_data_reduction 'Saint V7.36A (Bruker AXS, 2006)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'Jana2006 (Petricek et al., 2006)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'Jana2006 (Petricek et al., 2006)' 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 Si Si01 -0.37092(2) 0.327443 0.659745(8) 0.02007(5) Uani d . 1 . . C C02 -0.49419(11) 0.55099(13) 0.69617(4) 0.0305(2) Uani d . 1 . . C C03 -0.56723(12) 0.12354(13) 0.64508(4) 0.0303(2) Uani d . 1 . . C C04 -0.23589(11) 0.40661(13) 0.59038(3) 0.0272(2) Uani d . 1 . . C C05 -0.14179(13) 0.21792(16) 0.56111(4) 0.0383(3) Uani d . 1 . . C C06 -0.06346(13) 0.56026(15) 0.60545(3) 0.0372(3) Uani d . 1 . . C C07 -0.39167(14) 0.50777(16) 0.54772(4) 0.0402(3) Uani d . 1 . . O O08 -0.18123(7) 0.23691(9) 0.70179(2) 0.02529(15) Uani d . 1 . . C C09 -0.20629(10) 0.13164(12) 0.75615(3) 0.0231(2) Uani d . 1 . . C C10 -0.08436(11) -0.06992(12) 0.75368(3) 0.0239(2) Uani d . 1 . . N N11 0.12210(8) -0.01391(9) 0.77662(2) 0.01921(16) Uani d . 1 . . C C12 0.22778(10) -0.13298(11) 0.81639(3) 0.0182(2) Uani d . 1 . . C C13 0.34856(10) 0.00057(11) 0.85533(3) 0.01811(19) Uani d . 1 . . C C14 0.28477(10) 0.19596(11) 0.84355(3) 0.01862(19) Uani d . 1 . . C C15 0.13010(10) 0.20130(11) 0.79404(3) 0.01854(18) Uani d . 1 . . C C16 -0.09831(10) 0.25196(12) 0.80553(3) 0.0226(2) Uani d . 1 . . O O17 0.35849(8) 0.36355(9) 0.86877(2) 0.02477(15) Uani d . 1 . . O O18 0.21029(7) -0.32253(9) 0.81674(2) 0.02422(15) Uani d . 1 . . C C19 0.51159(10) -0.06276(11) 0.89747(3) 0.0184(2) Uani d . 1 . . C C20 0.55142(11) 0.05378(12) 0.94779(3) 0.0219(2) Uani d . 1 . . C C21 0.71368(11) 0.00383(13) 0.98554(3) 0.0257(2) Uani d . 1 . . C C22 0.84021(11) -0.16203(14) 0.97393(3) 0.0288(2) Uani d . 1 . . C C23 0.80080(11) -0.28088(13) 0.92462(3) 0.0281(2) Uani d . 1 . . C C24 0.63787(10) -0.23176(11) 0.88679(3) 0.0221(2) Uani d . 1 . . H H02a -0.606462 0.604054 0.67109 0.0457 Uiso d . 1 . . H H02b -0.550668 0.507981 0.733914 0.0457 Uiso d . 1 . . H H02c -0.390319 0.658571 0.702668 0.0457 Uiso d . 1 . . H H03a -0.678814 0.178831 0.620147 0.0455 Uiso d . 1 . . H H03b -0.501204 0.008181 0.625101 0.0455 Uiso d . 1 . . H H03c -0.624909 0.076357 0.68228 0.0455 Uiso d . 1 . . H H05a -0.07179 0.259368 0.525111 0.0575 Uiso d . 1 . . H H05b -0.041335 0.153875 0.587994 0.0575 Uiso d . 1 . . H H05c -0.251986 0.119662 0.551464 0.0575 Uiso d . 1 . . H H06a 0.006714 0.601449 0.569459 0.0558 Uiso d . 1 . . H H06b -0.123714 0.68128 0.624118 0.0558 Uiso d . 1 . . H H06c 0.036851 0.496274 0.632394 0.0558 Uiso d . 1 . . H H07a -0.320326 0.548353 0.511855 0.0602 Uiso d . 1 . . H H07b -0.502282 0.410168 0.537903 0.0602 Uiso d . 1 . . H H07c -0.451659 0.629233 0.566223 0.0602 Uiso d . 1 . . H H09 -0.357939 0.112783 0.762896 0.0278 Uiso d . 1 . . H H10a -0.148219 -0.171421 0.780122 0.0287 Uiso d . 1 . . H H10b -0.072913 -0.114622 0.712411 0.0287 Uiso d . 1 . . H H15 0.178039 0.312169 0.767162 0.0222 Uiso d . 1 . . H H16a -0.138634 0.194466 0.843893 0.0272 Uiso d . 1 . . H H16b -0.121985 0.400525 0.799589 0.0272 Uiso d . 1 . . H H17 0.3089(12) 0.4673(12) 0.8524(3) 0.041(3) Uiso d . 1 . . H H20 0.466062 0.168538 0.956153 0.0263 Uiso d . 1 . . H H21 0.738239 0.083953 1.019619 0.0308 Uiso d . 1 . . H H22 0.953208 -0.194395 0.999489 0.0346 Uiso d . 1 . . H H23 0.885797 -0.396337 0.916759 0.0337 Uiso d . 1 . . H H24 0.612065 -0.314302 0.853195 0.0266 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 Si01 0.01832(7) 0.01957(9) 0.02222(9) -0.00039(7) -0.00323(6) 0.00023(7) Si C02 0.0255(3) 0.0258(4) 0.0402(5) -0.0029(3) 0.0019(3) -0.0056(3) C C03 0.0279(4) 0.0253(4) 0.0377(5) -0.0033(3) -0.0047(3) -0.0029(3) C C04 0.0281(3) 0.0325(4) 0.0207(4) -0.0010(3) -0.0041(3) 0.0021(3) C C05 0.0352(4) 0.0490(6) 0.0309(4) 0.0045(4) 0.0038(3) -0.0073(4) C C06 0.0384(4) 0.0464(6) 0.0268(4) -0.0143(4) 0.0025(3) 0.0055(3) C C07 0.0466(5) 0.0449(6) 0.0287(4) 0.0024(4) -0.0108(3) 0.0098(4) C O08 0.0220(2) 0.0312(3) 0.0226(3) -0.00085(19) -0.00206(19) 0.0079(2) O C09 0.0203(3) 0.0276(4) 0.0214(4) -0.0033(3) -0.0017(3) 0.0058(3) C C10 0.0276(4) 0.0208(4) 0.0232(4) -0.0059(3) -0.0060(3) 0.0007(3) C N11 0.0243(3) 0.0136(3) 0.0197(3) -0.0017(2) -0.0035(2) -0.0004(2) N C12 0.0217(3) 0.0148(4) 0.0180(3) 0.0003(3) 0.0030(2) 0.0008(2) C C13 0.0211(3) 0.0142(4) 0.0190(3) -0.0004(3) 0.0009(2) 0.0007(2) C C14 0.0214(3) 0.0151(3) 0.0193(3) -0.0016(3) 0.0002(2) -0.0002(3) C C15 0.0233(3) 0.0131(3) 0.0192(3) -0.0005(2) -0.0008(2) 0.0011(2) C C16 0.0244(3) 0.0209(4) 0.0226(3) 0.0020(3) 0.0003(3) 0.0020(3) C O17 0.0347(3) 0.0115(3) 0.0279(2) -0.0013(2) -0.0099(2) 0.00043(19) O O18 0.0328(3) 0.0122(3) 0.0276(2) -0.00117(19) -0.0037(2) -0.00061(18) O C19 0.0172(4) 0.0175(4) 0.0204(3) -0.0028(2) 0.0008(2) 0.0049(2) C C20 0.0228(4) 0.0192(4) 0.0237(3) 0.0007(3) 0.0002(3) 0.0018(3) C C21 0.0255(5) 0.0270(4) 0.0244(3) -0.0036(3) -0.0034(3) 0.0019(3) C C22 0.0207(4) 0.0340(5) 0.0317(4) 0.0014(3) -0.0050(3) 0.0083(3) C C23 0.0238(4) 0.0263(4) 0.0341(4) 0.0063(3) 0.0018(3) 0.0042(3) C C24 0.0241(4) 0.0182(4) 0.0242(3) 0.0009(3) 0.0017(3) 0.0009(2) C loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.14216 0.38390 2 0.28432 0.76780 3 0.42648 1.15170 4 0.56864 1.53560 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 Si01x1 Si01 x 1 Si01y1 Si01 y 1 Si01z1 Si01 z 1 Si01x2 Si01 x 2 Si01y2 Si01 y 2 Si01z2 Si01 z 2 Si01x3 Si01 x 3 Si01y3 Si01 y 3 Si01z3 Si01 z 3 Si01x4 Si01 x 4 Si01y4 Si01 y 4 Si01z4 Si01 z 4 C02x1 C02 x 1 C02y1 C02 y 1 C02z1 C02 z 1 C02x2 C02 x 2 C02y2 C02 y 2 C02z2 C02 z 2 C02x3 C02 x 3 C02y3 C02 y 3 C02z3 C02 z 3 C02x4 C02 x 4 C02y4 C02 y 4 C02z4 C02 z 4 C03x1 C03 x 1 C03y1 C03 y 1 C03z1 C03 z 1 C03x2 C03 x 2 C03y2 C03 y 2 C03z2 C03 z 2 C03x3 C03 x 3 C03y3 C03 y 3 C03z3 C03 z 3 C03x4 C03 x 4 C03y4 C03 y 4 C03z4 C03 z 4 C04x1 C04 x 1 C04y1 C04 y 1 C04z1 C04 z 1 C04x2 C04 x 2 C04y2 C04 y 2 C04z2 C04 z 2 C04x3 C04 x 3 C04y3 C04 y 3 C04z3 C04 z 3 C04x4 C04 x 4 C04y4 C04 y 4 C04z4 C04 z 4 C05x1 C05 x 1 C05y1 C05 y 1 C05z1 C05 z 1 C05x2 C05 x 2 C05y2 C05 y 2 C05z2 C05 z 2 C05x3 C05 x 3 C05y3 C05 y 3 C05z3 C05 z 3 C05x4 C05 x 4 C05y4 C05 y 4 C05z4 C05 z 4 C06x1 C06 x 1 C06y1 C06 y 1 C06z1 C06 z 1 C06x2 C06 x 2 C06y2 C06 y 2 C06z2 C06 z 2 C06x3 C06 x 3 C06y3 C06 y 3 C06z3 C06 z 3 C06x4 C06 x 4 C06y4 C06 y 4 C06z4 C06 z 4 C07x1 C07 x 1 C07y1 C07 y 1 C07z1 C07 z 1 C07x2 C07 x 2 C07y2 C07 y 2 C07z2 C07 z 2 C07x3 C07 x 3 C07y3 C07 y 3 C07z3 C07 z 3 C07x4 C07 x 4 C07y4 C07 y 4 C07z4 C07 z 4 O08x1 O08 x 1 O08y1 O08 y 1 O08z1 O08 z 1 O08x2 O08 x 2 O08y2 O08 y 2 O08z2 O08 z 2 O08x3 O08 x 3 O08y3 O08 y 3 O08z3 O08 z 3 O08x4 O08 x 4 O08y4 O08 y 4 O08z4 O08 z 4 C09x1 C09 x 1 C09y1 C09 y 1 C09z1 C09 z 1 C09x2 C09 x 2 C09y2 C09 y 2 C09z2 C09 z 2 C09x3 C09 x 3 C09y3 C09 y 3 C09z3 C09 z 3 C09x4 C09 x 4 C09y4 C09 y 4 C09z4 C09 z 4 C10x1 C10 x 1 C10y1 C10 y 1 C10z1 C10 z 1 C10x2 C10 x 2 C10y2 C10 y 2 C10z2 C10 z 2 C10x3 C10 x 3 C10y3 C10 y 3 C10z3 C10 z 3 C10x4 C10 x 4 C10y4 C10 y 4 C10z4 C10 z 4 N11x1 N11 x 1 N11y1 N11 y 1 N11z1 N11 z 1 N11x2 N11 x 2 N11y2 N11 y 2 N11z2 N11 z 2 N11x3 N11 x 3 N11y3 N11 y 3 N11z3 N11 z 3 N11x4 N11 x 4 N11y4 N11 y 4 N11z4 N11 z 4 C12x1 C12 x 1 C12y1 C12 y 1 C12z1 C12 z 1 C12x2 C12 x 2 C12y2 C12 y 2 C12z2 C12 z 2 C12x3 C12 x 3 C12y3 C12 y 3 C12z3 C12 z 3 C12x4 C12 x 4 C12y4 C12 y 4 C12z4 C12 z 4 C13x1 C13 x 1 C13y1 C13 y 1 C13z1 C13 z 1 C13x2 C13 x 2 C13y2 C13 y 2 C13z2 C13 z 2 C13x3 C13 x 3 C13y3 C13 y 3 C13z3 C13 z 3 C13x4 C13 x 4 C13y4 C13 y 4 C13z4 C13 z 4 C14x1 C14 x 1 C14y1 C14 y 1 C14z1 C14 z 1 C14x2 C14 x 2 C14y2 C14 y 2 C14z2 C14 z 2 C14x3 C14 x 3 C14y3 C14 y 3 C14z3 C14 z 3 C14x4 C14 x 4 C14y4 C14 y 4 C14z4 C14 z 4 C15x1 C15 x 1 C15y1 C15 y 1 C15z1 C15 z 1 C15x2 C15 x 2 C15y2 C15 y 2 C15z2 C15 z 2 C15x3 C15 x 3 C15y3 C15 y 3 C15z3 C15 z 3 C15x4 C15 x 4 C15y4 C15 y 4 C15z4 C15 z 4 C16x1 C16 x 1 C16y1 C16 y 1 C16z1 C16 z 1 C16x2 C16 x 2 C16y2 C16 y 2 C16z2 C16 z 2 C16x3 C16 x 3 C16y3 C16 y 3 C16z3 C16 z 3 C16x4 C16 x 4 C16y4 C16 y 4 C16z4 C16 z 4 O17x1 O17 x 1 O17y1 O17 y 1 O17z1 O17 z 1 O17x2 O17 x 2 O17y2 O17 y 2 O17z2 O17 z 2 O17x3 O17 x 3 O17y3 O17 y 3 O17z3 O17 z 3 O17x4 O17 x 4 O17y4 O17 y 4 O17z4 O17 z 4 O18x1 O18 x 1 O18y1 O18 y 1 O18z1 O18 z 1 O18x2 O18 x 2 O18y2 O18 y 2 O18z2 O18 z 2 O18x3 O18 x 3 O18y3 O18 y 3 O18z3 O18 z 3 O18x4 O18 x 4 O18y4 O18 y 4 O18z4 O18 z 4 C19x1 C19 x 1 C19y1 C19 y 1 C19z1 C19 z 1 C19x2 C19 x 2 C19y2 C19 y 2 C19z2 C19 z 2 C19x3 C19 x 3 C19y3 C19 y 3 C19z3 C19 z 3 C19x4 C19 x 4 C19y4 C19 y 4 C19z4 C19 z 4 C20x1 C20 x 1 C20y1 C20 y 1 C20z1 C20 z 1 C20x2 C20 x 2 C20y2 C20 y 2 C20z2 C20 z 2 C20x3 C20 x 3 C20y3 C20 y 3 C20z3 C20 z 3 C20x4 C20 x 4 C20y4 C20 y 4 C20z4 C20 z 4 C21x1 C21 x 1 C21y1 C21 y 1 C21z1 C21 z 1 C21x2 C21 x 2 C21y2 C21 y 2 C21z2 C21 z 2 C21x3 C21 x 3 C21y3 C21 y 3 C21z3 C21 z 3 C21x4 C21 x 4 C21y4 C21 y 4 C21z4 C21 z 4 C22x1 C22 x 1 C22y1 C22 y 1 C22z1 C22 z 1 C22x2 C22 x 2 C22y2 C22 y 2 C22z2 C22 z 2 C22x3 C22 x 3 C22y3 C22 y 3 C22z3 C22 z 3 C22x4 C22 x 4 C22y4 C22 y 4 C22z4 C22 z 4 C23x1 C23 x 1 C23y1 C23 y 1 C23z1 C23 z 1 C23x2 C23 x 2 C23y2 C23 y 2 C23z2 C23 z 2 C23x3 C23 x 3 C23y3 C23 y 3 C23z3 C23 z 3 C23x4 C23 x 4 C23y4 C23 y 4 C23z4 C23 z 4 C24x1 C24 x 1 C24y1 C24 y 1 C24z1 C24 z 1 C24x2 C24 x 2 C24y2 C24 y 2 C24z2 C24 z 2 C24x3 C24 x 3 C24y3 C24 y 3 C24z3 C24 z 3 C24x4 C24 x 4 C24y4 C24 y 4 C24z4 C24 z 4 H02ax1 H02a x 1 H02ay1 H02a y 1 H02az1 H02a z 1 H02ax2 H02a x 2 H02ay2 H02a y 2 H02az2 H02a z 2 H02ax3 H02a x 3 H02ay3 H02a y 3 H02az3 H02a z 3 H02ax4 H02a x 4 H02ay4 H02a y 4 H02az4 H02a z 4 H02bx1 H02b x 1 H02by1 H02b y 1 H02bz1 H02b z 1 H02bx2 H02b x 2 H02by2 H02b y 2 H02bz2 H02b z 2 H02bx3 H02b x 3 H02by3 H02b y 3 H02bz3 H02b z 3 H02bx4 H02b x 4 H02by4 H02b y 4 H02bz4 H02b z 4 H02cx1 H02c x 1 H02cy1 H02c y 1 H02cz1 H02c z 1 H02cx2 H02c x 2 H02cy2 H02c y 2 H02cz2 H02c z 2 H02cx3 H02c x 3 H02cy3 H02c y 3 H02cz3 H02c z 3 H02cx4 H02c x 4 H02cy4 H02c y 4 H02cz4 H02c z 4 H03ax1 H03a x 1 H03ay1 H03a y 1 H03az1 H03a z 1 H03ax2 H03a x 2 H03ay2 H03a y 2 H03az2 H03a z 2 H03ax3 H03a x 3 H03ay3 H03a y 3 H03az3 H03a z 3 H03ax4 H03a x 4 H03ay4 H03a y 4 H03az4 H03a z 4 H03bx1 H03b x 1 H03by1 H03b y 1 H03bz1 H03b z 1 H03bx2 H03b x 2 H03by2 H03b y 2 H03bz2 H03b z 2 H03bx3 H03b x 3 H03by3 H03b y 3 H03bz3 H03b z 3 H03bx4 H03b x 4 H03by4 H03b y 4 H03bz4 H03b z 4 H03cx1 H03c x 1 H03cy1 H03c y 1 H03cz1 H03c z 1 H03cx2 H03c x 2 H03cy2 H03c y 2 H03cz2 H03c z 2 H03cx3 H03c x 3 H03cy3 H03c y 3 H03cz3 H03c z 3 H03cx4 H03c x 4 H03cy4 H03c y 4 H03cz4 H03c z 4 H05ax1 H05a x 1 H05ay1 H05a y 1 H05az1 H05a z 1 H05ax2 H05a x 2 H05ay2 H05a y 2 H05az2 H05a z 2 H05ax3 H05a x 3 H05ay3 H05a y 3 H05az3 H05a z 3 H05ax4 H05a x 4 H05ay4 H05a y 4 H05az4 H05a z 4 H05bx1 H05b x 1 H05by1 H05b y 1 H05bz1 H05b z 1 H05bx2 H05b x 2 H05by2 H05b y 2 H05bz2 H05b z 2 H05bx3 H05b x 3 H05by3 H05b y 3 H05bz3 H05b z 3 H05bx4 H05b x 4 H05by4 H05b y 4 H05bz4 H05b z 4 H05cx1 H05c x 1 H05cy1 H05c y 1 H05cz1 H05c z 1 H05cx2 H05c x 2 H05cy2 H05c y 2 H05cz2 H05c z 2 H05cx3 H05c x 3 H05cy3 H05c y 3 H05cz3 H05c z 3 H05cx4 H05c x 4 H05cy4 H05c y 4 H05cz4 H05c z 4 H06ax1 H06a x 1 H06ay1 H06a y 1 H06az1 H06a z 1 H06ax2 H06a x 2 H06ay2 H06a y 2 H06az2 H06a z 2 H06ax3 H06a x 3 H06ay3 H06a y 3 H06az3 H06a z 3 H06ax4 H06a x 4 H06ay4 H06a y 4 H06az4 H06a z 4 H06bx1 H06b x 1 H06by1 H06b y 1 H06bz1 H06b z 1 H06bx2 H06b x 2 H06by2 H06b y 2 H06bz2 H06b z 2 H06bx3 H06b x 3 H06by3 H06b y 3 H06bz3 H06b z 3 H06bx4 H06b x 4 H06by4 H06b y 4 H06bz4 H06b z 4 H06cx1 H06c x 1 H06cy1 H06c y 1 H06cz1 H06c z 1 H06cx2 H06c x 2 H06cy2 H06c y 2 H06cz2 H06c z 2 H06cx3 H06c x 3 H06cy3 H06c y 3 H06cz3 H06c z 3 H06cx4 H06c x 4 H06cy4 H06c y 4 H06cz4 H06c z 4 H07ax1 H07a x 1 H07ay1 H07a y 1 H07az1 H07a z 1 H07ax2 H07a x 2 H07ay2 H07a y 2 H07az2 H07a z 2 H07ax3 H07a x 3 H07ay3 H07a y 3 H07az3 H07a z 3 H07ax4 H07a x 4 H07ay4 H07a y 4 H07az4 H07a z 4 H07bx1 H07b x 1 H07by1 H07b y 1 H07bz1 H07b z 1 H07bx2 H07b x 2 H07by2 H07b y 2 H07bz2 H07b z 2 H07bx3 H07b x 3 H07by3 H07b y 3 H07bz3 H07b z 3 H07bx4 H07b x 4 H07by4 H07b y 4 H07bz4 H07b z 4 H07cx1 H07c x 1 H07cy1 H07c y 1 H07cz1 H07c z 1 H07cx2 H07c x 2 H07cy2 H07c y 2 H07cz2 H07c z 2 H07cx3 H07c x 3 H07cy3 H07c y 3 H07cz3 H07c z 3 H07cx4 H07c x 4 H07cy4 H07c y 4 H07cz4 H07c z 4 H09x1 H09 x 1 H09y1 H09 y 1 H09z1 H09 z 1 H09x2 H09 x 2 H09y2 H09 y 2 H09z2 H09 z 2 H09x3 H09 x 3 H09y3 H09 y 3 H09z3 H09 z 3 H09x4 H09 x 4 H09y4 H09 y 4 H09z4 H09 z 4 H10ax1 H10a x 1 H10ay1 H10a y 1 H10az1 H10a z 1 H10ax2 H10a x 2 H10ay2 H10a y 2 H10az2 H10a z 2 H10ax3 H10a x 3 H10ay3 H10a y 3 H10az3 H10a z 3 H10ax4 H10a x 4 H10ay4 H10a y 4 H10az4 H10a z 4 H10bx1 H10b x 1 H10by1 H10b y 1 H10bz1 H10b z 1 H10bx2 H10b x 2 H10by2 H10b y 2 H10bz2 H10b z 2 H10bx3 H10b x 3 H10by3 H10b y 3 H10bz3 H10b z 3 H10bx4 H10b x 4 H10by4 H10b y 4 H10bz4 H10b z 4 H15x1 H15 x 1 H15y1 H15 y 1 H15z1 H15 z 1 H15x2 H15 x 2 H15y2 H15 y 2 H15z2 H15 z 2 H15x3 H15 x 3 H15y3 H15 y 3 H15z3 H15 z 3 H15x4 H15 x 4 H15y4 H15 y 4 H15z4 H15 z 4 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 H16ax4 H16a x 4 H16ay4 H16a y 4 H16az4 H16a z 4 H16bx1 H16b x 1 H16by1 H16b y 1 H16bz1 H16b z 1 H16bx2 H16b x 2 H16by2 H16b y 2 H16bz2 H16b z 2 H16bx3 H16b x 3 H16by3 H16b y 3 H16bz3 H16b z 3 H16bx4 H16b x 4 H16by4 H16b y 4 H16bz4 H16b z 4 H17x1 H17 x 1 H17y1 H17 y 1 H17z1 H17 z 1 H17x2 H17 x 2 H17y2 H17 y 2 H17z2 H17 z 2 H17x3 H17 x 3 H17y3 H17 y 3 H17z3 H17 z 3 H17x4 H17 x 4 H17y4 H17 y 4 H17z4 H17 z 4 H20x1 H20 x 1 H20y1 H20 y 1 H20z1 H20 z 1 H20x2 H20 x 2 H20y2 H20 y 2 H20z2 H20 z 2 H20x3 H20 x 3 H20y3 H20 y 3 H20z3 H20 z 3 H20x4 H20 x 4 H20y4 H20 y 4 H20z4 H20 z 4 H21x1 H21 x 1 H21y1 H21 y 1 H21z1 H21 z 1 H21x2 H21 x 2 H21y2 H21 y 2 H21z2 H21 z 2 H21x3 H21 x 3 H21y3 H21 y 3 H21z3 H21 z 3 H21x4 H21 x 4 H21y4 H21 y 4 H21z4 H21 z 4 H22x1 H22 x 1 H22y1 H22 y 1 H22z1 H22 z 1 H22x2 H22 x 2 H22y2 H22 y 2 H22z2 H22 z 2 H22x3 H22 x 3 H22y3 H22 y 3 H22z3 H22 z 3 H22x4 H22 x 4 H22y4 H22 y 4 H22z4 H22 z 4 H23x1 H23 x 1 H23y1 H23 y 1 H23z1 H23 z 1 H23x2 H23 x 2 H23y2 H23 y 2 H23z2 H23 z 2 H23x3 H23 x 3 H23y3 H23 y 3 H23z3 H23 z 3 H23x4 H23 x 4 H23y4 H23 y 4 H23z4 H23 z 4 H24x1 H24 x 1 H24y1 H24 y 1 H24z1 H24 z 1 H24x2 H24 x 2 H24y2 H24 y 2 H24z2 H24 z 2 H24x3 H24 x 3 H24y3 H24 y 3 H24z3 H24 z 3 H24x4 H24 x 4 H24y4 H24 y 4 H24z4 H24 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Si01x1 0.05002(4) 0.01187(3) Si01y1 -0.01976(5) -0.00321(4) Si01z1 0.014010(12) -0.032703(10) Si01x2 0.00531(4) -0.00302(3) Si01y2 0.00137(4) -0.00245(4) Si01z2 0.000232(12) 0.002931(11) Si01x3 -0.00027(4) -0.00165(4) Si01y3 -0.00084(5) 0.00295(5) Si01z3 0.000230(14) -0.001042(14) Si01x4 0.00044(4) 0.00017(4) Si01y4 -0.00028(6) 0.00004(6) Si01z4 0.000429(12) 0.000463(13) C02x1 0.06423(16) 0.01948(16) C02y1 -0.02180(17) 0.00385(17) C02z1 0.01805(5) -0.03411(5) C02x2 0.00373(16) 0.00023(16) C02y2 0.00158(17) -0.00333(17) C02z2 -0.00018(5) 0.00416(5) C02x3 -0.00050(18) -0.00257(18) C02y3 -0.0010(2) 0.0022(2) C02z3 0.00020(6) -0.00114(6) C02x4 0.00062(15) -0.00007(15) C02y4 -0.0002(2) -0.0003(2) C02z4 0.00045(5) 0.00061(5) C03x1 0.04482(16) -0.00293(15) C03y1 -0.01889(17) 0.00427(16) C03z1 0.01316(5) -0.03441(5) C03x2 0.00499(16) -0.00667(15) C03y2 -0.00018(16) -0.00180(17) C03z2 0.00125(5) 0.00345(5) C03x3 -0.00090(17) -0.00011(17) C03y3 0.0011(2) 0.0029(2) C03z3 -0.00059(6) -0.00145(6) C03x4 0.00032(15) 0.00001(15) C03y4 -0.0006(2) -0.0001(2) C03z4 0.00063(5) -0.00007(5) C04x1 0.02095(15) 0.00598(15) C04y1 -0.01767(17) -0.00995(16) C04z1 0.00806(5) -0.03440(4) C04x2 0.00582(15) -0.00881(15) C04y2 0.00134(17) -0.00102(16) C04z2 0.00085(5) 0.00222(5) C04x3 -0.00073(16) 0.00043(16) C04y3 -0.00011(19) 0.00338(19) C04z3 0.00009(5) -0.00052(5) C04x4 -0.00068(11) -0.00028(11) C04y4 -0.00035(13) 0.00082(13) C04z4 0.00034(3) 0.00027(3) C05x1 0.00977(17) -0.00430(17) C05y1 -0.0163(2) -0.0148(2) C05z1 0.00482(5) -0.03448(5) C05x2 0.00568(17) -0.01062(17) C05y2 0.0010(2) -0.0002(2) C05z2 0.00090(5) 0.00155(5) C05x3 -0.00084(18) 0.00153(18) C05y3 -0.0002(2) 0.0050(2) C05z3 -0.00001(6) -0.00048(6) C05x4 -0.00089(16) -0.00015(16) C05y4 0.0002(2) 0.0010(2) C05z4 0.00029(5) 0.00010(5) C06x1 0.02342(17) 0.01717(18) C06y1 -0.0139(2) -0.0185(2) C06z1 0.00918(5) -0.03502(5) C06x2 0.00860(17) -0.00579(17) C06y2 0.00093(19) -0.00078(19) C06z2 0.00047(5) 0.00161(5) C06x3 -0.00037(18) -0.00070(18) C06y3 -0.0024(2) 0.0032(2) C06z3 -0.00003(6) 0.00000(6) C06x4 -0.00017(15) -0.00094(16) C06y4 -0.0001(2) 0.0010(2) C06z4 -0.00002(5) 0.00041(5) C07x1 0.00473(19) 0.00530(18) C07y1 -0.0182(2) -0.0014(2) C07z1 0.00491(6) -0.03596(5) C07x2 0.00044(18) -0.01443(18) C07y2 0.0008(2) -0.0014(2) C07z2 0.00237(5) 0.00240(5) C07x3 0.00047(19) 0.00174(19) C07y3 0.0030(2) 0.0031(2) C07z3 -0.00042(6) -0.00068(6) C07x4 -0.00149(17) 0.00049(17) C07y4 0.0001(2) 0.0009(2) C07z4 0.00053(5) -0.00007(5) O08x1 0.06195(10) 0.02994(9) O08y1 -0.01770(11) -0.01108(11) O08z1 0.01642(3) -0.02998(3) O08x2 0.00313(10) 0.00123(10) O08y2 0.00403(11) -0.00175(11) O08z2 -0.00026(3) 0.00196(3) O08x3 0.00228(11) -0.00191(11) O08y3 -0.00266(14) 0.00144(14) O08z3 0.00070(4) -0.00042(4) O08x4 -0.00020(10) 0.00104(10) O08y4 -0.00004(15) -0.00029(15) O08z4 -0.00014(3) 0.00044(3) C09x1 0.08082(15) 0.03981(15) C09y1 -0.01517(16) -0.01832(16) C09z1 0.02072(4) -0.02870(4) C09x2 -0.00088(15) 0.00207(16) C09y2 0.00388(16) -0.00174(17) C09z2 -0.00115(4) 0.00165(5) C09x3 0.00372(18) -0.00151(18) C09y3 -0.0032(2) 0.0003(2) C09z3 0.00094(5) -0.00023(5) C09x4 -0.00135(14) 0.00192(14) C09y4 0.00033(18) -0.00055(18) C09z4 -0.00026(4) 0.00027(4) C10x1 0.07452(15) 0.05724(16) C10y1 -0.01362(15) -0.01443(16) C10z1 0.02015(5) -0.02746(5) C10x2 -0.00277(15) 0.00287(16) C10y2 0.00280(16) -0.00079(17) C10z2 -0.00120(5) 0.00103(5) C10x3 0.00552(18) -0.00062(18) C10y3 -0.00248(19) -0.0003(2) C10z3 0.00074(6) -0.00005(6) C10x4 -0.00242(14) 0.00150(14) C10y4 0.00047(17) -0.00027(18) C10z4 -0.00032(4) 0.00014(4) N11x1 0.06915(12) 0.07051(12) N11y1 -0.01081(12) -0.01362(12) N11z1 0.01842(3) -0.02057(3) N11x2 -0.00436(12) 0.00010(13) N11y2 0.00154(13) 0.00111(12) N11z2 -0.00134(3) 0.00149(3) N11x3 0.00384(14) 0.00315(14) N11y3 -0.00085(16) -0.00200(15) N11z3 0.00077(4) 0.00044(4) N11x4 -0.00228(13) -0.00132(13) N11y4 -0.00027(16) 0.00000(16) N11z4 -0.00040(4) -0.00015(4) C12x1 0.07004(14) 0.08402(14) C12y1 -0.00609(15) -0.01601(15) C12z1 0.01899(4) -0.01711(4) C12x2 -0.00528(15) -0.00294(14) C12y2 0.00099(15) 0.00128(15) C12z2 -0.00169(4) 0.00089(4) C12x3 0.00147(18) 0.00433(17) C12y3 0.00023(19) -0.00218(19) C12z3 0.00042(5) 0.00102(5) C12x4 -0.00126(17) -0.00246(17) C12y4 0.0000(2) -0.0008(2) C12z4 -0.00011(5) -0.00035(5) C13x1 0.07334(15) 0.09685(15) C13y1 -0.00176(15) -0.01749(14) C13z1 0.01645(4) -0.01304(4) C13x2 -0.00380(15) -0.00438(15) C13y2 0.00046(15) 0.00109(15) C13z2 -0.00234(4) 0.00019(4) C13x3 -0.00168(18) 0.00367(18) C13y3 0.00136(19) -0.00093(19) C13z3 -0.00018(5) 0.00117(5) C13x4 0.00040(18) -0.00152(18) C13y4 0.0001(2) -0.0001(2) C13z4 0.00021(5) -0.00048(5) C14x1 0.08108(14) 0.08662(15) C14y1 -0.00321(15) -0.01733(15) C14z1 0.01562(4) -0.01344(4) C14x2 -0.00231(15) -0.00373(15) C14y2 0.00118(15) 0.00182(15) C14z2 -0.00288(4) 0.00070(4) C14x3 -0.00095(19) 0.00451(18) C14y3 0.00110(18) -0.00180(18) C14z3 0.00005(5) 0.00100(4) C14x4 0.00021(18) -0.00089(18) C14y4 -0.0005(2) -0.0003(2) C14z4 0.00011(5) -0.00072(5) C15x1 0.07654(14) 0.06721(14) C15y1 -0.00879(14) -0.01564(14) C15z1 0.01768(4) -0.01813(4) C15x2 -0.00353(14) -0.00118(14) C15y2 0.00152(15) 0.00107(15) C15z2 -0.00198(4) 0.00170(4) C15x3 0.00247(17) 0.00354(17) C15y3 -0.00093(18) -0.00251(18) C15z3 0.00067(5) 0.00057(5) C15x4 -0.00109(16) -0.00104(16) C15y4 -0.00015(17) 0.00006(17) C15z4 -0.00051(5) -0.00035(5) C16x1 0.09269(14) 0.05029(14) C16y1 -0.01008(15) -0.02031(16) C16z1 0.02241(4) -0.02262(4) C16x2 -0.00284(15) -0.00119(15) C16y2 0.00325(16) -0.00102(16) C16z2 -0.00157(4) 0.00172(4) C16x3 0.00361(18) 0.00180(18) C16y3 -0.0022(2) -0.00156(19) C16z3 0.00079(5) 0.00033(5) C16x4 -0.00181(13) -0.00012(13) C16y4 0.00049(14) 0.00003(14) C16z4 -0.00047(4) 0.00001(4) O17x1 0.08952(11) 0.09564(12) O17y1 -0.00064(11) -0.01795(11) O17z1 0.01195(3) -0.01106(3) O17x2 0.00045(12) -0.00413(12) O17y2 0.00062(11) 0.00160(11) O17z2 -0.00399(3) -0.00001(3) O17x3 -0.00274(14) 0.00384(14) O17y3 0.00120(14) -0.00129(14) O17z3 -0.00013(3) 0.00071(3) O17x4 0.00001(14) 0.00010(14) O17y4 -0.00004(16) -0.00019(16) O17z4 0.00065(4) -0.00079(4) O18x1 0.06636(11) 0.08806(11) O18y1 -0.00602(11) -0.01653(10) O18z1 0.02114(3) -0.01873(3) O18x2 -0.00625(11) -0.00329(11) O18y2 0.00116(10) 0.00106(11) O18z2 -0.00126(3) 0.00084(3) O18x3 0.00178(13) 0.00393(13) O18y3 0.00033(13) -0.00188(13) O18z3 0.00057(4) 0.00112(4) O18x4 -0.00149(13) -0.00263(13) O18y4 -0.00002(15) -0.00046(15) O18z4 -0.00008(4) -0.00018(4) C19x1 0.06308(16) 0.11872(15) C19y1 0.00525(15) -0.01633(15) C19z1 0.01472(4) -0.01051(4) C19x2 -0.00384(16) -0.00609(16) C19y2 0.00031(15) 0.00153(15) C19z2 -0.00151(4) -0.00109(4) C19x3 -0.00300(19) 0.00170(19) C19y3 0.00180(18) 0.00035(18) C19z3 -0.00098(5) 0.00074(5) C19x4 0.00128(18) -0.00043(17) C19y4 0.0005(2) -0.0002(2) C19z4 0.00063(5) -0.00004(5) C20x1 0.06705(17) 0.13514(17) C20y1 0.01455(16) -0.01544(16) C20z1 0.01375(4) -0.00873(4) C20x2 -0.00838(17) -0.00860(17) C20y2 -0.00068(17) 0.00162(16) C20z2 -0.00083(4) -0.00148(4) C20x3 -0.0034(2) -0.0004(2) C20y3 0.0007(2) 0.0009(2) C20z3 -0.00112(5) 0.00035(5) C20x4 0.00259(19) 0.00000(19) C20y4 0.0006(2) 0.0001(2) C20z4 0.00053(5) 0.00040(5) C21x1 0.04375(19) 0.15796(18) C21y1 0.01692(17) -0.00929(18) C21z1 0.01188(4) -0.00864(4) C21x2 -0.00500(18) -0.01333(18) C21y2 -0.00070(18) 0.00265(18) C21z2 0.00074(4) -0.00121(4) C21x3 -0.0020(2) -0.0026(2) C21y3 -0.0013(2) 0.0005(2) C21z3 -0.00103(5) -0.00013(5) C21x4 0.00139(19) 0.00216(19) C21y4 0.0008(2) -0.0001(2) C21z4 -0.00008(6) 0.00047(6) C22x1 0.01950(19) 0.15701(17) C22y1 0.00906(19) -0.00875(19) C22z1 0.01186(4) -0.00987(4) C22x2 -0.00115(17) -0.01056(17) C22y2 0.00026(19) 0.00413(19) C22z2 0.00142(4) -0.00050(4) C22x3 -0.0020(2) -0.0035(2) C22y3 -0.0015(2) 0.0003(2) C22z3 -0.00101(5) -0.00055(5) C22x4 0.00050(19) 0.00195(18) C22y4 0.0002(3) 0.0000(3) C22z4 -0.00053(6) 0.00036(6) C23x1 0.02210(17) 0.14015(16) C23y1 0.00196(17) -0.01207(17) C23z1 0.01261(4) -0.01063(4) C23x2 0.00047(17) -0.00693(17) C23y2 0.00212(18) 0.00358(18) C23z2 0.00088(4) -0.00085(4) C23x3 -0.0035(2) -0.0018(2) C23y3 -0.0011(2) 0.0015(2) C23z3 -0.00126(5) -0.00007(5) C23x4 0.0008(2) 0.0008(2) C23y4 -0.0001(2) -0.0005(2) C23z4 0.00006(6) 0.00059(6) C24x1 0.04282(15) 0.12378(15) C24y1 0.00051(15) -0.01439(15) C24z1 0.01368(4) -0.01104(4) C24x2 0.00004(16) -0.00634(15) C24y2 0.00217(15) 0.00180(15) C24z2 -0.00048(4) -0.00110(4) C24x3 -0.00404(19) 0.00100(19) C24y3 0.00091(19) 0.00094(19) C24z3 -0.00123(5) 0.00061(5) C24x4 0.00095(18) 0.00019(18) C24y4 -0.0002(2) 0.0000(2) C24z4 0.00053(5) 0.00022(6) H02ax1 0.0563 0.0109 H02ay1 -0.0204 0.0082 H02az1 0.0161 -0.037 H02ax2 0.0041 -0.0029 H02ay2 0.0004 -0.0023 H02az2 0.0012 0.0049 H02ax3 -0.0015 -0.0013 H02ay3 0 0.0026 H02az3 -0.0004 -0.0012 H02ax4 0.0002 -0.0005 H02ay4 -0.0005 0 H02az4 0.0008 0.0002 H02bx1 0.0791 0.0237 H02by1 -0.0238 0.0078 H02bz1 0.0212 -0.0328 H02bx2 0.0024 0.0032 H02by2 0.0021 -0.0042 H02bz2 -0.0008 0.0044 H02bx3 0 -0.0035 H02by3 -0.0013 0.0014 H02bz3 0.0004 -0.0013 H02bx4 0.0009 0.0003 H02by4 0 -0.0006 H02bz4 0.0004 0.0007 H02cx1 0.0634 0.0298 H02cy1 -0.0216 -0.0008 H02cz1 0.0187 -0.0335 H02cx2 0.0027 0.0016 H02cy2 0.0027 -0.0034 H02cz2 -0.0008 0.0037 H02cx3 0.0004 -0.003 H02cy3 -0.0016 0.0018 H02cz3 0.0005 -0.0007 H02cx4 0.0006 0.0001 H02cy4 -0.0001 -0.0002 H02cz4 0.0001 0.0007 H03ax1 0.0343 -0.0065 H03ay1 -0.0171 0.0082 H03az1 0.0111 -0.0371 H03ax2 0.0026 -0.0098 H03ay2 -0.0007 -0.0007 H03az2 0.0025 0.0036 H03ax3 -0.0004 0.0008 H03ay3 0.0023 0.0021 H03az3 -0.0013 -0.0011 H03ax4 -0.0001 -0.0001 H03ay4 -0.0006 0.0002 H03az4 0.0006 -0.0005 H03bx1 0.0361 -0.0047 H03by1 -0.019 0.0016 H03bz1 0.0112 -0.0336 H03bx2 0.0055 -0.0084 H03by2 0 -0.0016 H03bz2 0.0013 0.0029 H03bx3 -0.0007 0.0004 H03by3 0.001 0.0032 H03bz3 -0.0005 -0.0014 H03bx4 0.0003 0.0002 H03by4 -0.0003 0.0001 H03bz4 0.0005 -0.0001 H03cx1 0.0602 -0.0025 H03cy1 -0.0193 0.0067 H03cz1 0.0164 -0.0338 H03cx2 0.005 -0.0036 H03cy2 -0.0002 -0.0025 H03cz2 0.0008 0.0038 H03cx3 -0.0011 -0.001 H03cy3 0.0008 0.0026 H03cz3 -0.0004 -0.0017 H03cx4 0.0007 0.0002 H03cy4 -0.0009 -0.0004 H03cz4 0.0007 0 H05ax1 -0.0057 -0.0061 H05ay1 -0.0151 -0.0184 H05az1 0.0017 -0.0351 H05ax2 0.0055 -0.0136 H05ay2 0.0009 0.0005 H05az2 0.0012 0.0012 H05ax3 -0.0008 0.0025 H05ay3 0.0004 0.006 H05az3 0 -0.0002 H05ax4 -0.0016 -0.0003 H05ay4 0.0004 0.0013 H05az4 0.0002 0 H05bx1 0.0216 -0.0011 H05by1 -0.0136 -0.0201 H05bz1 0.0067 -0.0345 H05bx2 0.0072 -0.0068 H05by2 0.0009 -0.0004 H05bz2 0.0006 0.0011 H05bx3 -0.001 0.0004 H05by3 -0.0024 0.0043 H05bz3 0.0001 -0.0004 H05bx4 -0.0004 -0.0001 H05by4 -0.0002 0.001 H05bz4 0.0001 0.0001 H05cx1 0.0054 -0.0097 H05cy1 -0.0178 -0.0088 H05cz1 0.0041 -0.0341 H05cx2 0.003 -0.0121 H05cy2 0.0011 -0.0005 H05cz2 0.0012 0.0019 H05cx3 0 0.0025 H05cy3 0.0016 0.0045 H05cz3 -0.0003 -0.0008 H05cx4 -0.0008 0.0002 H05cy4 0.0004 0.0008 H05cz4 0.0004 -0.0001 H06ax1 0.0088 0.0123 H06ay1 -0.0128 -0.0219 H06az1 0.0061 -0.0362 H06ax2 0.0095 -0.0088 H06ay2 0.0006 -0.0001 H06az2 0.0009 0.0013 H06ax3 -0.0012 0.0002 H06ay3 -0.0023 0.0035 H06az3 -0.0002 0.0002 H06ax4 -0.0004 -0.0013 H06ay4 -0.0001 0.0014 H06az4 0 0.0004 H06bx1 0.0298 0.0243 H06by1 -0.0151 -0.0156 H06bz1 0.011 -0.0347 H06bx2 0.0087 -0.0047 H06by2 0.0012 -0.0012 H06bz2 0.0004 0.002 H06bx3 0.0002 -0.0013 H06by3 -0.0022 0.0031 H06bz3 0.0001 -0.0001 H06bx4 -0.0004 -0.0012 H06by4 0 0.0007 H06bz4 -0.0001 0.0005 H06cx1 0.0314 0.0244 H06cy1 -0.01 -0.0226 H06cz1 0.0114 -0.0348 H06cx2 0.008 -0.0019 H06cy2 0.0008 -0.001 H06cz2 0.0003 0.0011 H06cx3 0.0009 -0.0011 H06cy3 -0.0038 0.0018 H06cz3 -0.0003 0.0001 H06cx4 0.0002 -0.0005 H06cy4 -0.0005 0.0011 H06cz4 -0.0002 0.0003 H07ax1 -0.0101 0.0077 H07ay1 -0.0182 -0.0053 H07az1 0.0017 -0.036 H07ax2 -0.0015 -0.0171 H07ay2 0.0013 -0.0007 H07az2 0.0025 0.0019 H07ax3 0.0012 0.0024 H07ay3 0.0035 0.0029 H07az3 -0.0003 -0.0005 H07ax4 -0.0019 0.0007 H07ay4 0.0005 0.0012 H07az4 0.0005 -0.0001 H07bx1 0.0005 0.0019 H07by1 -0.0171 0.0044 H07bz1 0.0041 -0.0366 H07bx2 -0.0029 -0.0145 H07by2 0.0003 -0.0018 H07bz2 0.0032 0.0023 H07bx3 0.0012 0.0016 H07by3 0.0042 0.0018 H07bz3 -0.0009 -0.0006 H07bx4 -0.001 0.0011 H07by4 0.0003 0.0009 H07bz4 0.0005 -0.0004 H07cx1 0.0134 0.0095 H07cy1 -0.0181 0.0018 H07cz1 0.0068 -0.0366 H07cx2 0.0007 -0.0137 H07cy2 0.0006 -0.0018 H07cz2 0.0026 0.0028 H07cx3 0.0005 0.0015 H07cy3 0.003 0.0029 H07cz3 -0.0004 -0.0007 H07cx4 -0.0016 0.0004 H07cy4 0 0.0007 H07cz4 0.0006 0 H09x1 0.0879 0.0299 H09y1 -0.018 -0.0237 H09z1 0.022 -0.0325 H09x2 -0.0005 0.002 H09y2 0.0042 -0.0037 H09z2 -0.0014 0.0019 H09x3 0.003 -0.0028 H09y3 -0.0035 0.0019 H09z3 0.001 -0.0006 H09x4 -0.0003 0.0024 H09y4 0 -0.0013 H09z4 -0.0001 0.0003 H10ax1 0.085 0.0578 H10ay1 -0.0122 -0.0215 H10az1 0.0229 -0.0295 H10ax2 -0.0045 0.0019 H10ay2 0.0031 -0.0019 H10az2 -0.0015 0.0006 H10ax3 0.0059 -0.0005 H10ay3 -0.0034 -0.0005 H10az3 0.0006 0 H10ax4 -0.0027 0.0015 H10ay4 0.0006 -0.0004 H10az4 -0.0003 0.0001 H10bx1 0.0624 0.0595 H10by1 -0.016 -0.0066 H10bz1 0.0173 -0.0296 H10bx2 -0.0003 0.005 H10by2 0.003 0.0002 H10bz2 -0.0009 0.001 H10bx3 0.0054 -0.0027 H10by3 -0.0018 0.0002 H10bz3 0.0006 -0.0003 H10bx4 -0.0018 0.0027 H10by4 0.0003 -0.0001 H10bz4 -0.0002 0.0002 H15x1 0.066 0.0649 H15y1 -0.011 -0.0131 H15z1 0.0149 -0.0178 H15x2 -0.0033 -0.0004 H15y2 0.0006 0.0018 H15z2 -0.002 0.0021 H15x3 0.0025 0.0034 H15y3 -0.0009 -0.0026 H15z3 0.0007 0.0004 H15x4 -0.001 -0.0008 H15y4 -0.0004 -0.0001 H15z4 -0.0006 -0.0003 H16ax1 0.1069 0.0543 H16ay1 -0.0079 -0.0224 H16az1 0.0253 -0.0216 H16ax2 -0.0035 -0.0029 H16ay2 0.0031 -0.0021 H16az2 -0.002 0.0012 H16ax3 0.0031 0.0026 H16ay3 -0.0017 -0.0017 H16az3 0.0008 0.0005 H16ax4 -0.0016 -0.0006 H16ay4 0.0006 0.0001 H16az4 -0.0004 -0.0001 H16bx1 0.0923 0.0438 H16by1 -0.0109 -0.0203 H16bz1 0.0221 -0.0231 H16bx2 -0.0018 -0.0015 H16by2 0.0034 -0.0012 H16bz2 -0.0013 0.0022 H16bx3 0.0036 0.0015 H16by3 -0.0025 -0.0013 H16bz3 0.0007 0.0003 H16bx4 -0.0016 0 H16by4 0.0005 -0.0001 H16bz4 -0.0005 0.0001 H17x1 0.0833(17) 0.0881(17) H17y1 -0.0018(16) -0.0158(16) H17z1 0.0141(5) -0.0124(5) H17x2 -0.0018(18) -0.0053(18) H17y2 0.0028(16) 0.0021(16) H17z2 -0.0036(4) 0.0008(4) H17x3 -0.0040(19) 0.0040(19) H17y3 0.0000(18) -0.0009(18) H17z3 0.0011(5) 0.0006(5) H17x4 0.0047(19) -0.0008(18) H17y4 -0.005(2) -0.001(2) H17z4 0.0007(5) -0.0005(5) H20x1 0.082 0.1306 H20y1 0.0181 -0.0179 H20z1 0.0145 -0.0082 H20x2 -0.012 -0.0081 H20y2 -0.0022 0.0014 H20z2 -0.0015 -0.0014 H20x3 -0.0031 -0.0002 H20y3 0.0011 0.0006 H20z3 -0.001 0.0005 H20x4 0.0031 -0.0007 H20y4 0.001 -0.0002 H20z4 0.0007 0.0003 H21x1 0.0411 0.1726 H21y1 0.0228 -0.0051 H21z1 0.0111 -0.0084 H21x2 -0.0042 -0.0177 H21y2 -0.0016 0.0022 H21z2 0.0011 -0.001 H21x3 -0.0007 -0.0033 H21y3 -0.0016 -0.0004 H21z3 -0.0009 -0.0002 H21x4 0.0006 0.0031 H21y4 0.0007 0.0002 H21z4 -0.0003 0.0004 H22x1 -0.0023 0.1662 H22y1 0.0086 -0.0064 H22z1 0.0118 -0.0106 H22x2 0.0014 -0.0117 H22y2 -0.0013 0.0054 H22z2 0.0019 0.0005 H22x3 -0.0002 -0.0042 H22y3 -0.0015 -0.001 H22z3 -0.0007 -0.0009 H22x4 -0.0007 0.0023 H22y4 0.0001 0.0001 H22z4 -0.0007 -0.0002 H23x1 0.006 0.1391 H23y1 -0.0027 -0.0121 H23z1 0.0126 -0.0114 H23x2 0.0029 -0.0056 H23y2 0.0027 0.0045 H23z2 0.0013 -0.0004 H23x3 -0.0036 -0.0022 H23y3 -0.0016 0.0013 H23z3 -0.0013 -0.0003 H23x4 0.0004 0.0005 H23y4 -0.0002 -0.001 H23z4 0 0.0007 H24x1 0.0403 0.1153 H24y1 -0.0042 -0.0144 H24z1 0.0139 -0.0122 H24x2 0.0026 -0.0067 H24y2 0.0027 0.0009 H24z2 -0.0008 -0.0008 H24x3 -0.0038 0.0025 H24y3 0.0011 0.0001 H24z3 -0.001 0.001 H24x4 0.0007 0.0002 H24y4 -0.0001 0.0003 H24z4 0.0006 -0.0001 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Si01U111 Si01 U11 1 Si01U221 Si01 U22 1 Si01U331 Si01 U33 1 Si01U121 Si01 U12 1 Si01U131 Si01 U13 1 Si01U231 Si01 U23 1 Si01U112 Si01 U11 2 Si01U222 Si01 U22 2 Si01U332 Si01 U33 2 Si01U122 Si01 U12 2 Si01U132 Si01 U13 2 Si01U232 Si01 U23 2 C02U111 C02 U11 1 C02U221 C02 U22 1 C02U331 C02 U33 1 C02U121 C02 U12 1 C02U131 C02 U13 1 C02U231 C02 U23 1 C02U112 C02 U11 2 C02U222 C02 U22 2 C02U332 C02 U33 2 C02U122 C02 U12 2 C02U132 C02 U13 2 C02U232 C02 U23 2 C03U111 C03 U11 1 C03U221 C03 U22 1 C03U331 C03 U33 1 C03U121 C03 U12 1 C03U131 C03 U13 1 C03U231 C03 U23 1 C03U112 C03 U11 2 C03U222 C03 U22 2 C03U332 C03 U33 2 C03U122 C03 U12 2 C03U132 C03 U13 2 C03U232 C03 U23 2 C04U111 C04 U11 1 C04U221 C04 U22 1 C04U331 C04 U33 1 C04U121 C04 U12 1 C04U131 C04 U13 1 C04U231 C04 U23 1 C04U112 C04 U11 2 C04U222 C04 U22 2 C04U332 C04 U33 2 C04U122 C04 U12 2 C04U132 C04 U13 2 C04U232 C04 U23 2 C05U111 C05 U11 1 C05U221 C05 U22 1 C05U331 C05 U33 1 C05U121 C05 U12 1 C05U131 C05 U13 1 C05U231 C05 U23 1 C05U112 C05 U11 2 C05U222 C05 U22 2 C05U332 C05 U33 2 C05U122 C05 U12 2 C05U132 C05 U13 2 C05U232 C05 U23 2 C06U111 C06 U11 1 C06U221 C06 U22 1 C06U331 C06 U33 1 C06U121 C06 U12 1 C06U131 C06 U13 1 C06U231 C06 U23 1 C06U112 C06 U11 2 C06U222 C06 U22 2 C06U332 C06 U33 2 C06U122 C06 U12 2 C06U132 C06 U13 2 C06U232 C06 U23 2 C07U111 C07 U11 1 C07U221 C07 U22 1 C07U331 C07 U33 1 C07U121 C07 U12 1 C07U131 C07 U13 1 C07U231 C07 U23 1 C07U112 C07 U11 2 C07U222 C07 U22 2 C07U332 C07 U33 2 C07U122 C07 U12 2 C07U132 C07 U13 2 C07U232 C07 U23 2 O08U111 O08 U11 1 O08U221 O08 U22 1 O08U331 O08 U33 1 O08U121 O08 U12 1 O08U131 O08 U13 1 O08U231 O08 U23 1 O08U112 O08 U11 2 O08U222 O08 U22 2 O08U332 O08 U33 2 O08U122 O08 U12 2 O08U132 O08 U13 2 O08U232 O08 U23 2 C09U111 C09 U11 1 C09U221 C09 U22 1 C09U331 C09 U33 1 C09U121 C09 U12 1 C09U131 C09 U13 1 C09U231 C09 U23 1 C09U112 C09 U11 2 C09U222 C09 U22 2 C09U332 C09 U33 2 C09U122 C09 U12 2 C09U132 C09 U13 2 C09U232 C09 U23 2 C10U111 C10 U11 1 C10U221 C10 U22 1 C10U331 C10 U33 1 C10U121 C10 U12 1 C10U131 C10 U13 1 C10U231 C10 U23 1 C10U112 C10 U11 2 C10U222 C10 U22 2 C10U332 C10 U33 2 C10U122 C10 U12 2 C10U132 C10 U13 2 C10U232 C10 U23 2 N11U111 N11 U11 1 N11U221 N11 U22 1 N11U331 N11 U33 1 N11U121 N11 U12 1 N11U131 N11 U13 1 N11U231 N11 U23 1 N11U112 N11 U11 2 N11U222 N11 U22 2 N11U332 N11 U33 2 N11U122 N11 U12 2 N11U132 N11 U13 2 N11U232 N11 U23 2 C12U111 C12 U11 1 C12U221 C12 U22 1 C12U331 C12 U33 1 C12U121 C12 U12 1 C12U131 C12 U13 1 C12U231 C12 U23 1 C12U112 C12 U11 2 C12U222 C12 U22 2 C12U332 C12 U33 2 C12U122 C12 U12 2 C12U132 C12 U13 2 C12U232 C12 U23 2 C13U111 C13 U11 1 C13U221 C13 U22 1 C13U331 C13 U33 1 C13U121 C13 U12 1 C13U131 C13 U13 1 C13U231 C13 U23 1 C13U112 C13 U11 2 C13U222 C13 U22 2 C13U332 C13 U33 2 C13U122 C13 U12 2 C13U132 C13 U13 2 C13U232 C13 U23 2 C14U111 C14 U11 1 C14U221 C14 U22 1 C14U331 C14 U33 1 C14U121 C14 U12 1 C14U131 C14 U13 1 C14U231 C14 U23 1 C14U112 C14 U11 2 C14U222 C14 U22 2 C14U332 C14 U33 2 C14U122 C14 U12 2 C14U132 C14 U13 2 C14U232 C14 U23 2 C15U111 C15 U11 1 C15U221 C15 U22 1 C15U331 C15 U33 1 C15U121 C15 U12 1 C15U131 C15 U13 1 C15U231 C15 U23 1 C15U112 C15 U11 2 C15U222 C15 U22 2 C15U332 C15 U33 2 C15U122 C15 U12 2 C15U132 C15 U13 2 C15U232 C15 U23 2 C16U111 C16 U11 1 C16U221 C16 U22 1 C16U331 C16 U33 1 C16U121 C16 U12 1 C16U131 C16 U13 1 C16U231 C16 U23 1 C16U112 C16 U11 2 C16U222 C16 U22 2 C16U332 C16 U33 2 C16U122 C16 U12 2 C16U132 C16 U13 2 C16U232 C16 U23 2 O17U111 O17 U11 1 O17U221 O17 U22 1 O17U331 O17 U33 1 O17U121 O17 U12 1 O17U131 O17 U13 1 O17U231 O17 U23 1 O17U112 O17 U11 2 O17U222 O17 U22 2 O17U332 O17 U33 2 O17U122 O17 U12 2 O17U132 O17 U13 2 O17U232 O17 U23 2 O18U111 O18 U11 1 O18U221 O18 U22 1 O18U331 O18 U33 1 O18U121 O18 U12 1 O18U131 O18 U13 1 O18U231 O18 U23 1 O18U112 O18 U11 2 O18U222 O18 U22 2 O18U332 O18 U33 2 O18U122 O18 U12 2 O18U132 O18 U13 2 O18U232 O18 U23 2 C19U111 C19 U11 1 C19U221 C19 U22 1 C19U331 C19 U33 1 C19U121 C19 U12 1 C19U131 C19 U13 1 C19U231 C19 U23 1 C19U112 C19 U11 2 C19U222 C19 U22 2 C19U332 C19 U33 2 C19U122 C19 U12 2 C19U132 C19 U13 2 C19U232 C19 U23 2 C20U111 C20 U11 1 C20U221 C20 U22 1 C20U331 C20 U33 1 C20U121 C20 U12 1 C20U131 C20 U13 1 C20U231 C20 U23 1 C20U112 C20 U11 2 C20U222 C20 U22 2 C20U332 C20 U33 2 C20U122 C20 U12 2 C20U132 C20 U13 2 C20U232 C20 U23 2 C21U111 C21 U11 1 C21U221 C21 U22 1 C21U331 C21 U33 1 C21U121 C21 U12 1 C21U131 C21 U13 1 C21U231 C21 U23 1 C21U112 C21 U11 2 C21U222 C21 U22 2 C21U332 C21 U33 2 C21U122 C21 U12 2 C21U132 C21 U13 2 C21U232 C21 U23 2 C22U111 C22 U11 1 C22U221 C22 U22 1 C22U331 C22 U33 1 C22U121 C22 U12 1 C22U131 C22 U13 1 C22U231 C22 U23 1 C22U112 C22 U11 2 C22U222 C22 U22 2 C22U332 C22 U33 2 C22U122 C22 U12 2 C22U132 C22 U13 2 C22U232 C22 U23 2 C23U111 C23 U11 1 C23U221 C23 U22 1 C23U331 C23 U33 1 C23U121 C23 U12 1 C23U131 C23 U13 1 C23U231 C23 U23 1 C23U112 C23 U11 2 C23U222 C23 U22 2 C23U332 C23 U33 2 C23U122 C23 U12 2 C23U132 C23 U13 2 C23U232 C23 U23 2 C24U111 C24 U11 1 C24U221 C24 U22 1 C24U331 C24 U33 1 C24U121 C24 U12 1 C24U131 C24 U13 1 C24U231 C24 U23 1 C24U112 C24 U11 2 C24U222 C24 U22 2 C24U332 C24 U33 2 C24U122 C24 U12 2 C24U132 C24 U13 2 C24U232 C24 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Si01U111 0.00082(10) -0.00010(10) Si01U221 0.00080(13) 0.00065(13) Si01U331 -0.00041(13) 0.00159(12) Si01U121 -0.00001(10) -0.00081(10) Si01U131 0.00017(9) 0.00112(9) Si01U231 0.00023(11) -0.00106(11) Si01U112 -0.00009(11) -0.00035(11) Si01U222 -0.00014(15) 0.00049(15) Si01U332 0.00226(15) 0.00238(14) Si01U122 -0.00001(11) 0.00020(10) Si01U132 0.00058(10) 0.00063(10) Si01U232 -0.00016(13) -0.00087(12) C02U111 0.0021(5) 0.0012(5) C02U221 0.0017(6) -0.0014(6) C02U331 -0.0010(7) 0.0024(6) C02U121 -0.0007(4) -0.0005(4) C02U131 0.0019(5) 0.0012(4) C02U231 -0.0002(5) 0.0000(5) C02U112 -0.0001(5) -0.0002(5) C02U222 -0.0007(7) 0.0004(6) C02U332 0.0021(8) 0.0050(7) C02U122 0.0005(4) 0.0002(4) C02U132 0.0010(5) 0.0001(5) C02U232 0.0011(5) -0.0016(5) C03U111 -0.0001(5) -0.0035(5) C03U221 0.0012(6) -0.0001(6) C03U331 0.0016(7) 0.0011(6) C03U121 -0.0009(4) 0.0000(4) C03U131 0.0014(5) -0.0002(4) C03U231 -0.0001(5) -0.0007(4) C03U112 0.0006(5) -0.0007(5) C03U222 0.0000(6) 0.0001(6) C03U332 0.0019(7) 0.0012(7) C03U122 0.0007(4) 0.0014(4) C03U132 0.0007(5) -0.0009(5) C03U232 -0.0001(5) -0.0001(5) C04U111 0.0015(5) -0.0038(5) C04U221 -0.0008(6) 0.0003(6) C04U331 -0.0009(6) 0.0019(5) C04U121 -0.0003(4) 0.0011(4) C04U131 -0.0004(4) -0.0011(4) C04U231 0.0000(4) 0.0006(4) C04U112 -0.0022(5) -0.0009(5) C04U222 0.0008(6) 0.0009(6) C04U332 0.0032(6) 0.0020(6) C04U122 0.0011(4) 0.0009(4) C04U132 -0.0007(4) -0.0003(4) C04U232 -0.0003(4) 0.0011(4) C05U111 -0.0004(5) -0.0047(6) C05U221 -0.0025(8) 0.0009(8) C05U331 -0.0034(6) -0.0008(5) C05U121 -0.0014(5) 0.0002(5) C05U131 -0.0034(5) -0.0041(4) C05U231 0.0004(5) -0.0017(5) C05U112 -0.0030(6) 0.0006(6) C05U222 0.0013(8) 0.0010(8) C05U332 0.0026(7) 0.0005(6) C05U122 0.0004(5) -0.0002(5) C05U132 -0.0010(5) 0.0007(5) C05U232 -0.0003(6) -0.0003(6) C06U111 0.0045(6) -0.0064(6) C06U221 -0.0030(7) -0.0029(8) C06U331 -0.0020(6) 0.0007(5) C06U121 -0.0001(5) 0.0057(5) C06U131 0.0001(5) -0.0014(5) C06U231 0.0010(5) 0.0019(5) C06U112 -0.0029(6) -0.0012(6) C06U222 0.0002(8) 0.0004(8) C06U332 -0.0003(7) 0.0014(7) C06U122 0.0010(5) 0.0006(5) C06U132 -0.0008(5) -0.0008(5) C06U232 -0.0006(6) -0.0010(5) C07U111 0.0008(6) -0.0044(7) C07U221 -0.0016(8) 0.0013(7) C07U331 0.0030(7) 0.0027(5) C07U121 0.0031(5) -0.0011(5) C07U131 -0.0030(5) -0.0022(5) C07U231 -0.0017(5) 0.0006(5) C07U112 -0.0047(6) 0.0016(6) C07U222 -0.0002(8) 0.0002(8) C07U332 0.0025(7) 0.0033(7) C07U122 -0.0014(6) 0.0011(5) C07U132 0.0003(5) -0.0007(5) C07U232 -0.0004(6) -0.0003(6) O08U111 0.0002(3) 0.0017(3) O08U221 0.0016(4) -0.0029(4) O08U331 0.0003(4) -0.0010(3) O08U121 0.0008(3) -0.0016(3) O08U131 0.0000(3) 0.0003(3) O08U231 0.0005(3) -0.0020(3) O08U112 0.0007(3) 0.0001(3) O08U222 -0.0004(4) 0.0004(4) O08U332 0.0007(4) 0.0017(4) O08U122 0.0001(3) 0.0001(3) O08U132 -0.0003(3) -0.0002(3) O08U232 -0.0009(3) -0.0011(3) C09U111 0.0001(4) 0.0034(5) C09U221 0.0018(6) 0.0013(6) C09U331 -0.0008(5) -0.0003(5) C09U121 0.0007(4) -0.0031(4) C09U131 -0.0008(4) -0.0001(4) C09U231 0.0010(4) -0.0006(4) C09U112 0.0003(5) 0.0000(5) C09U222 -0.0010(6) 0.0009(6) C09U332 0.0008(6) 0.0033(6) C09U122 0.0015(4) -0.0004(4) C09U132 0.0004(4) 0.0012(4) C09U232 0.0006(4) 0.0003(5) C10U111 -0.0033(5) 0.0095(5) C10U221 0.0005(5) -0.0011(5) C10U331 0.0010(5) 0.0001(5) C10U121 0.0009(4) -0.0020(4) C10U131 -0.0005(4) -0.0005(4) C10U231 0.0001(4) -0.0004(4) C10U112 -0.0008(5) 0.0020(6) C10U222 0.0000(6) 0.0008(6) C10U332 -0.0015(6) 0.0014(6) C10U122 0.0013(4) -0.0006(4) C10U132 0.0013(4) 0.0003(4) C10U232 0.0000(4) -0.0008(4) N11U111 -0.0036(4) 0.0059(4) N11U221 0.0006(4) 0.0002(4) N11U331 0.0002(4) -0.0011(4) N11U121 0.0001(3) -0.0005(3) N11U131 -0.0009(3) 0.0005(3) N11U231 -0.0001(3) 0.0001(3) N11U112 -0.0009(4) -0.0007(4) N11U222 -0.0003(4) 0.0003(4) N11U332 0.0005(4) 0.0031(4) N11U122 -0.0002(3) 0.0001(3) N11U132 0.0005(3) 0.0011(3) N11U232 0.0002(3) 0.0002(3) C12U111 -0.0022(4) 0.0058(4) C12U221 -0.0011(5) -0.0006(5) C12U331 0.0005(4) -0.0015(4) C12U121 0.0002(4) 0.0000(4) C12U131 -0.0013(3) 0.0016(3) C12U231 0.0001(3) 0.0008(4) C12U112 -0.0021(5) 0.0004(5) C12U222 0.0017(5) 0.0001(6) C12U332 -0.0010(4) 0.0011(5) C12U122 -0.0001(4) -0.0007(4) C12U132 -0.0001(4) 0.0008(4) C12U232 0.0000(4) -0.0002(4) C13U111 -0.0007(5) 0.0005(5) C13U221 0.0003(5) 0.0011(5) C13U331 -0.0012(4) 0.0001(4) C13U121 0.0003(4) 0.0002(4) C13U131 -0.0009(3) 0.0011(4) C13U231 -0.0009(3) 0.0011(4) C13U112 -0.0008(6) 0.0003(5) C13U222 -0.0009(5) 0.0004(5) C13U332 -0.0003(5) 0.0017(5) C13U122 0.0005(4) -0.0012(4) C13U132 0.0000(4) 0.0008(4) C13U232 0.0003(4) 0.0003(4) C14U111 -0.0020(5) 0.0004(5) C14U221 0.0001(5) 0.0003(5) C14U331 -0.0017(4) -0.0002(4) C14U121 0.0003(4) 0.0001(4) C14U131 -0.0017(3) 0.0008(4) C14U231 0.0002(3) 0.0003(4) C14U112 -0.0020(6) 0.0016(5) C14U222 0.0000(5) -0.0002(5) C14U332 -0.0007(4) 0.0013(5) C14U122 0.0003(4) 0.0007(4) C14U132 0.0006(4) 0.0004(4) C14U232 -0.0006(4) 0.0010(4) C15U111 -0.0003(5) 0.0024(4) C15U221 -0.0003(5) -0.0007(5) C15U331 0.0001(4) -0.0003(4) C15U121 0.0005(4) -0.0005(4) C15U131 -0.0009(3) 0.0006(3) C15U231 0.0002(3) -0.0007(4) C15U112 0.0005(5) 0.0002(5) C15U222 0.0002(5) 0.0001(5) C15U332 -0.0004(5) 0.0021(5) C15U122 -0.0002(4) 0.0001(4) C15U132 -0.0003(4) 0.0011(4) C15U232 -0.0003(4) -0.0002(4) C16U111 -0.0007(5) 0.0024(5) C16U221 0.0008(5) 0.0018(5) C16U331 -0.0005(5) -0.0002(5) C16U121 0.0011(4) -0.0025(4) C16U131 -0.0002(4) 0.0006(4) C16U231 0.0003(4) 0.0003(4) C16U112 -0.0003(5) 0.0004(5) C16U222 0.0000(6) 0.0000(6) C16U332 0.0001(5) 0.0031(6) C16U122 -0.0009(4) 0.0001(4) C16U132 0.0004(4) 0.0016(4) C16U232 -0.0013(4) 0.0009(4) O17U111 -0.0022(4) -0.0028(4) O17U221 0.0002(3) 0.0005(4) O17U331 0.0002(3) -0.0005(3) O17U121 -0.0004(3) -0.0008(3) O17U131 -0.0008(3) 0.0021(3) O17U231 0.0014(3) 0.0001(3) O17U112 -0.0044(4) 0.0036(4) O17U222 0.0002(4) 0.0011(4) O17U332 -0.0016(3) 0.0005(3) O17U122 0.0001(3) -0.0017(3) O17U132 0.0011(3) -0.0006(3) O17U232 -0.0004(3) 0.0007(3) O18U111 -0.0045(4) 0.0091(4) O18U221 -0.0003(4) -0.0007(4) O18U331 0.0034(3) -0.0023(3) O18U121 0.0005(3) -0.0003(3) O18U131 -0.0029(3) 0.0019(3) O18U231 0.0009(3) -0.0001(3) O18U112 -0.0022(4) -0.0006(4) O18U222 0.0001(4) -0.0008(4) O18U332 -0.0006(4) 0.0018(4) O18U122 -0.0002(3) -0.0003(3) O18U132 -0.0003(3) 0.0009(3) O18U232 -0.0003(3) -0.0006(3) C19U111 -0.0011(5) -0.0001(5) C19U221 -0.0018(5) 0.0002(5) C19U331 -0.0004(4) 0.0011(4) C19U121 0.0000(4) -0.0001(4) C19U131 -0.0018(3) 0.0014(4) C19U231 0.0000(3) 0.0017(3) C19U112 -0.0016(6) 0.0011(6) C19U222 -0.0006(5) 0.0016(5) C19U332 -0.0018(5) 0.0006(5) C19U122 -0.0004(4) -0.0007(4) C19U132 -0.0006(4) 0.0003(4) C19U232 -0.0003(4) 0.0002(4) C20U111 -0.0049(6) 0.0014(5) C20U221 -0.0011(5) 0.0002(5) C20U331 -0.0033(5) 0.0024(5) C20U121 -0.0017(4) -0.0012(4) C20U131 -0.0003(4) -0.0011(4) C20U231 -0.0008(4) 0.0020(4) C20U112 -0.0013(7) 0.0000(7) C20U222 -0.0015(6) 0.0009(6) C20U332 -0.0020(5) -0.0005(5) C20U122 0.0017(5) -0.0006(5) C20U132 0.0001(4) 0.0000(4) C20U232 -0.0006(4) -0.0003(4) C21U111 -0.0050(7) -0.0006(6) C21U221 -0.0044(6) 0.0012(6) C21U331 -0.0048(5) 0.0053(5) C21U121 -0.0007(5) -0.0031(5) C21U131 0.0021(4) -0.0031(4) C21U231 -0.0008(4) 0.0048(4) C21U112 -0.0032(8) 0.0009(7) C21U222 -0.0027(6) 0.0002(6) C21U332 -0.0002(5) -0.0023(5) C21U122 0.0008(5) 0.0006(5) C21U132 -0.0016(5) -0.0001(5) C21U232 -0.0010(4) -0.0022(4) C22U111 -0.0022(7) -0.0023(5) C22U221 -0.0091(7) 0.0041(6) C22U331 -0.0061(5) 0.0079(5) C22U121 0.0018(5) -0.0009(5) C22U131 0.0003(4) 0.0000(4) C22U231 -0.0065(5) 0.0050(5) C22U112 -0.0029(7) 0.0013(6) C22U222 -0.0017(7) -0.0022(7) C22U332 -0.0037(5) -0.0030(5) C22U122 -0.0001(6) 0.0008(5) C22U132 0.0007(5) -0.0006(4) C22U232 -0.0001(5) -0.0028(5) C23U111 -0.0023(6) 0.0007(5) C23U221 -0.0056(6) 0.0010(6) C23U331 -0.0063(5) 0.0062(5) C23U121 -0.0019(4) 0.0016(4) C23U131 -0.0049(4) 0.0022(4) C23U231 -0.0050(4) 0.0041(4) C23U112 -0.0021(7) 0.0013(6) C23U222 -0.0006(6) -0.0019(6) C23U332 -0.0037(6) -0.0022(6) C23U122 -0.0005(5) -0.0009(5) C23U132 -0.0004(5) -0.0019(5) C23U232 0.0004(4) -0.0028(5) C24U111 -0.0046(5) 0.0016(5) C24U221 -0.0014(5) 0.0014(5) C24U331 -0.0012(4) 0.0038(5) C24U121 -0.0020(4) 0.0011(4) C24U131 -0.0029(4) 0.0039(4) C24U231 -0.0019(3) 0.0032(4) C24U112 -0.0001(6) -0.0015(6) C24U222 -0.0004(6) -0.0004(5) C24U332 -0.0033(5) 0.0003(5) C24U122 0.0006(4) -0.0015(4) C24U132 -0.0006(4) -0.0001(4) C24U232 0.0000(4) -0.0008(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av O17 O18 . 1_565 yes 2.588(5) 2.538(6) 2.564(5) O17 H17 . . yes 0.88(5) 0.78(5) 0.84(5) O18 H17 . 1_545 yes 1.80(5) 1.67(5) 1.72(5) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O18 O17 H17 1_565 . . yes 5(3) 1(3) 3(3) O17 O18 H17 1_545 . 1_545 yes 2.7(15) 0.3(16) 1.2(15) O17 H17 O18 . . 1_565 yes 179(5) 172(5) 176(5) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C16 C09 O08 Si01 . . . . -119.07(5) yes C10 C09 O08 Si01 . . . . 128.13(5) yes C09 O08 Si01 C02 . . . . 70.12(6) yes C09 O08 Si01 C03 . . . . -51.62(6) yes C09 O08 Si01 C04 . . . . -170.93(6) yes C12 C13 C19 C20 . . . . -152.28(7) yes C12 C13 C19 C24 . . . . 31.60(10) yes C14 C13 C19 C20 . . . . 29.93(10) yes C14 C13 C19 C24 . . . . -146.18(7) yes C22 C23 N11 C15 . . . . 25.00(6) yes N11 C10 C09 C16 . . . . -26.37(7) yes C10 N11 C15 C16 . . . . 23.38(6) yes