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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 _journal_date_recd_electronic 2016-06-24 _journal_date_from_coeditor 2016-10-06 _journal_date_accepted 2016-10-06 _journal_date_printers_first 2016-11-14 _journal_date_proofs_out 2016-11-14 _journal_date_proofs_in 2016-11-22 _journal_coeditor_code DK5048 _journal_paper_doi https://doi.org/10.1107/S205252061601578X _journal_paper_category FA _journal_techeditor_code B161578 _iucr_compatibility_tag ACTA95 _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 1743 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2016 _journal_volume 72 _journal_issue 06 _journal_page_first 904 _journal_page_last 915 _audit_creation_method 'Jana2006 Version : 17/11/2015' _publ_contact_author_name 'Xu, Huifang' _publ_contact_author_address ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; _publ_contact_author_email hfxu@geology.wisc.edu _publ_contact_author_fax 1-6082620693 _publ_contact_author_phone 608-265-5887(O) _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;Incommensurate density modulation in a Na-rich plagioclase feldspar: Z-contrast imaging and single-crystal X-ray diffraction study ; _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Xu, Huifang' '? # footnote' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; 'Jin, Shiyun' '? # footnote' ;Department of Geoscience University of Wisconsin-Madison 1215 W. Dayton St. Madison WI 53706 USA ; 'Noll, Bruce C.' '? # footnote' ;Bruker AXS Inc. 5465 E. Cheryl Parkway Madison WI 53711 USA ; _database_code_depnum_ccdc_archive 'CCDC 1508719' _chemical_name_common andesine _chemical_formula_analytical An44Ab52Or4 _chemical_formula_sum 'Ca0.49 Na0.51 Si2.56 Al1.44 O8' _chemical_formula_weight 270.1 _chemical_compound_source 'Chengde, Hebei, China' _space_group_crystal_system triclinic _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 x1+1/2,x2+1/2,x3,x4+1/2 4 -x1+1/2,-x2+1/2,-x3,-x4+1/2 5 x1,x2,x3+1/2,x4+1/2 6 -x1,-x2,-x3+1/2,-x4+1/2 7 x1+1/2,x2+1/2,x3+1/2,x4 8 -x1+1/2,-x2+1/2,-x3+1/2,-x4 _cell_length_a 8.1661(3) _cell_length_b 12.8545(2) _cell_length_c 14.2350(4) _cell_angle_alpha 93.5777(8) _cell_angle_beta 116.3090(7) _cell_angle_gamma 89.593(3) _cell_volume 1336.52(7) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.091630 0.025810 -0.284580 _cell_formula_units_Z 8 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.6848 _exptl_crystal_F_000 1071 _exptl_absorpt_coefficient_mu 1.242 _exptl_crystal_description block _exptl_crystal_size_max 0.079 _exptl_crystal_size_mid 0.064 _exptl_crystal_size_min 0.053 _exptl_crystal_colour colorless _exptl_absorpt_correction_type none _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'PHOTON II' _diffrn_reflns_number 146201 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 29.62 _diffrn_reflns_theta_full 29.62 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0814 _diffrn_reflns_av_unetI/netI 0.0065 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 _diffrn_radiation_probe x-ray _refine_special_details ; Ristrictions restric T1o* -1 restric T1m* -1 restric T2o* -1 restric T2m* -1 restric M1* 11 restric M* -4 Equations equation : o[M1Na]=1-o[M2Ca]-o[M1Ca] equation : o[T1oAl]=1-o[T1oSi] equation : o[T1mAl]=1-o[T1mSi] equation : o[T2oAl]=1-o[T2oSi] equation : o[T2mAl]=1-o[T2mSi] Fixed Commands fixed ind o[T*] fixed ind osin1[T*] fixed ind ocos1[T*] fixed ind osin2[T*] fixed ind ocos2[T*] ; _reflns_number_total 9366 _reflns_number_gt 7205 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_gt 0.1071 _refine_ls_R_factor_all 0.0370 _refine_ls_wR_factor_ref 0.1107 _refine_ls_goodness_of_fit_ref 1.84 _refine_ls_goodness_of_fit_gt 2.05 _refine_ls_number_reflns 9366 _refine_ls_number_parameters 642 _refine_ls_number_constraints 250 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0493 _refine_ls_shift/su_mean 0.0014 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 3500(700) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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 M1na Na 0.26775(13) -0.01365(17) 0.07936(18) Uani 0.0202(4) 8 0.510(4) d ? ? ? M1ca Ca 0.26775(13) -0.01365(17) 0.07936(18) Uani 0.0202(4) 8 0.154(6) d ? ? ? M2ca Ca 0.26963(19) 0.02545(17) 0.05004(14) Uani 0.0233(5) 8 0.336(7) d ? ? ? T1osi Si 0.49368(3) 0.335066(19) -0.10656(2) Uani 0.00664(9) 8 0.3575 d ? ? ? T1msi Si 0.50306(3) 0.318113(18) 0.116245(18) Uani 0.00665(9) 8 0.7438 d ? ? ? T2osi Si 0.68597(3) 0.109332(18) 0.15800(2) Uani 0.00649(10) 8 0.7467 d ? ? ? T2msi Si 0.18102(3) 0.379800(18) 0.178557(18) Uani 0.00642(10) 8 0.712 d ? ? ? T1oal Al 0.49368(3) 0.335066(19) -0.10656(2) Uani 0.00664(9) 8 0.6425 d ? ? ? T1mal Al 0.50306(3) 0.318113(18) 0.116245(18) Uani 0.00665(9) 8 0.2562 d ? ? ? T2oal Al 0.68597(3) 0.109332(18) 0.15800(2) Uani 0.00649(10) 8 0.2533 d ? ? ? T2mal Al 0.18102(3) 0.379800(18) 0.178557(18) Uani 0.00642(10) 8 0.288 d ? ? ? Oa1 O 0.49699(10) 0.37113(5) 0.01169(5) Uani 0.0142(2) 8 1 d ? ? ? Oa2 O 0.58167(9) -0.00654(5) 0.13895(5) Uani 0.0095(2) 8 1 d ? ? ? Obo O 0.81207(9) 0.10585(5) 0.09456(6) Uani 0.0130(2) 8 1 d ? ? ? Obm O 0.31727(10) 0.35300(6) 0.12377(6) Uani 0.0176(3) 8 1 d ? ? ? Oco O 0.48737(10) 0.20658(5) -0.13874(5) Uani 0.0129(2) 8 1 d ? ? ? Ocm O 0.51582(9) 0.18991(5) 0.10842(5) Uani 0.0136(2) 8 1 d ? ? ? Odo O 0.29948(9) 0.39226(5) 0.30739(5) Uani 0.0120(2) 8 1 d ? ? ? Odm O 0.68923(10) 0.36738(5) 0.21617(5) Uani 0.0141(2) 8 1 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 M1na Na 0.0067(3) 0.0328(6) 0.0158(6) -0.0014(3) 0.0025(3) -0.0160(4) M1ca Ca 0.0067(3) 0.0328(6) 0.0158(6) -0.0014(3) 0.0025(3) -0.0160(4) M2ca Ca 0.0125(5) 0.0331(12) 0.0168(7) 0.0053(5) 0.0014(4) -0.0106(7) T1osi Si 0.00689(13) 0.00851(13) 0.00426(13) -0.00095(9) 0.00212(10) 0.00110(9) T1msi Si 0.00713(13) 0.00836(12) 0.00405(13) 0.00284(8) 0.00214(9) 0.00042(8) T2osi Si 0.00643(13) 0.00551(12) 0.00658(13) 0.00046(9) 0.00208(10) 0.00001(9) T2msi Si 0.00649(13) 0.00629(12) 0.00591(14) 0.00097(8) 0.00214(10) 0.00120(9) T1oal Al 0.00689(13) 0.00851(13) 0.00426(13) -0.00095(9) 0.00212(10) 0.00110(9) T1mal Al 0.00713(13) 0.00836(12) 0.00405(13) 0.00284(8) 0.00214(9) 0.00042(8) T2oal Al 0.00643(13) 0.00551(12) 0.00658(13) 0.00046(9) 0.00208(10) 0.00001(9) T2mal Al 0.00649(13) 0.00629(12) 0.00591(14) 0.00097(8) 0.00214(10) 0.00120(9) Oa1 O 0.0205(3) 0.0166(3) 0.0078(3) 0.0023(2) 0.0081(3) 0.0030(2) Oa2 O 0.0104(3) 0.0089(3) 0.0086(3) 0.0007(2) 0.0035(2) 0.0019(2) Obo O 0.0127(3) 0.0123(3) 0.0160(3) -0.0010(2) 0.0082(3) -0.0001(2) Obm O 0.0143(3) 0.0178(3) 0.0243(4) 0.0010(3) 0.0121(3) -0.0021(3) Oco O 0.0124(3) 0.0149(3) 0.0109(3) -0.0011(2) 0.0046(2) 0.0013(2) Ocm O 0.0125(3) 0.0144(3) 0.0103(3) 0.0044(2) 0.0022(2) -0.0022(2) Odo O 0.0127(3) 0.0119(3) 0.0073(3) -0.0001(2) 0.0005(2) 0.0017(2) Odm O 0.0124(3) 0.0128(3) 0.0102(3) 0.0013(2) -0.0009(3) -0.0012(2) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute M1na 0.510(4) M1ca 0.154(6) M2ca 0.336(7) T1osi 0.3575 T1msi 0.7439 T2osi 0.7467 T2msi 0.712 T1oal 0.6425 T1mal 0.2561 T2oal 0.2533 T2mal 0.288 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id M1nao1 M1na 1 M1nao2 M1na 2 M1cao1 M1ca 1 M1cao2 M1ca 2 M2cao1 M2ca 1 M2cao2 M2ca 2 T1osio1 T1osi 1 T1osio2 T1osi 2 T1msio1 T1msi 1 T1msio2 T1msi 2 T2osio1 T2osi 1 T2osio2 T2osi 2 T2msio1 T2msi 1 T2msio2 T2msi 2 T1oalo1 T1oal 1 T1oalo2 T1oal 2 T1malo1 T1mal 1 T1malo2 T1mal 2 T2oalo1 T2oal 1 T2oalo2 T2oal 2 T2malo1 T2mal 1 T2malo2 T2mal 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin M1nao1 -0.037(2) 0.043(2) M1nao2 -0.067(2) 0.0593(17) M1cao1 -0.079(4) 0.057(9) M1cao2 -0.073(6) -0.020(4) M2cao1 0.122(5) -0.093(9) M2cao2 0.143(6) -0.022(4) T1osio1 0.3803 -0.0291 T1osio2 0.0806 -0.043 T1msio1 -0.2648 0.2302 T1msio2 -0.0161 0.1019 T2osio1 0.2552 -0.0342 T2osio2 -0.057 0.0149 T2msio1 0.3336 0.0639 T2msio2 -0.1047 -0.0383 T1oalo1 -0.3803 0.0291 T1oalo2 -0.0806 0.043 T1malo1 0.2648 -0.2302 T1malo2 0.0161 -0.1019 T2oalo1 -0.2552 0.0342 T2oalo2 0.057 -0.0149 T2malo1 -0.3336 -0.0639 T2malo2 0.1047 0.0383 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 M1nax1 M1na x 1 M1nay1 M1na y 1 M1naz1 M1na z 1 M1nax2 M1na x 2 M1nay2 M1na y 2 M1naz2 M1na z 2 M1cax1 M1ca x 1 M1cay1 M1ca y 1 M1caz1 M1ca z 1 M1cax2 M1ca x 2 M1cay2 M1ca y 2 M1caz2 M1ca z 2 M2cax1 M2ca x 1 M2cay1 M2ca y 1 M2caz1 M2ca z 1 M2cax2 M2ca x 2 M2cay2 M2ca y 2 M2caz2 M2ca z 2 T1osix1 T1osi x 1 T1osiy1 T1osi y 1 T1osiz1 T1osi z 1 T1osix2 T1osi x 2 T1osiy2 T1osi y 2 T1osiz2 T1osi z 2 T1msix1 T1msi x 1 T1msiy1 T1msi y 1 T1msiz1 T1msi z 1 T1msix2 T1msi x 2 T1msiy2 T1msi y 2 T1msiz2 T1msi z 2 T2osix1 T2osi x 1 T2osiy1 T2osi y 1 T2osiz1 T2osi z 1 T2osix2 T2osi x 2 T2osiy2 T2osi y 2 T2osiz2 T2osi z 2 T2msix1 T2msi x 1 T2msiy1 T2msi y 1 T2msiz1 T2msi z 1 T2msix2 T2msi x 2 T2msiy2 T2msi y 2 T2msiz2 T2msi z 2 T1oalx1 T1oal x 1 T1oaly1 T1oal y 1 T1oalz1 T1oal z 1 T1oalx2 T1oal x 2 T1oaly2 T1oal y 2 T1oalz2 T1oal z 2 T1malx1 T1mal x 1 T1maly1 T1mal y 1 T1malz1 T1mal z 1 T1malx2 T1mal x 2 T1maly2 T1mal y 2 T1malz2 T1mal z 2 T2oalx1 T2oal x 1 T2oaly1 T2oal y 1 T2oalz1 T2oal z 1 T2oalx2 T2oal x 2 T2oaly2 T2oal y 2 T2oalz2 T2oal z 2 T2malx1 T2mal x 1 T2maly1 T2mal y 1 T2malz1 T2mal z 1 T2malx2 T2mal x 2 T2maly2 T2mal y 2 T2malz2 T2mal z 2 Oa1x1 Oa1 x 1 Oa1y1 Oa1 y 1 Oa1z1 Oa1 z 1 Oa1x2 Oa1 x 2 Oa1y2 Oa1 y 2 Oa1z2 Oa1 z 2 Oa2x1 Oa2 x 1 Oa2y1 Oa2 y 1 Oa2z1 Oa2 z 1 Oa2x2 Oa2 x 2 Oa2y2 Oa2 y 2 Oa2z2 Oa2 z 2 Obox1 Obo x 1 Oboy1 Obo y 1 Oboz1 Obo z 1 Obox2 Obo x 2 Oboy2 Obo y 2 Oboz2 Obo z 2 Obmx1 Obm x 1 Obmy1 Obm y 1 Obmz1 Obm z 1 Obmx2 Obm x 2 Obmy2 Obm y 2 Obmz2 Obm z 2 Ocox1 Oco x 1 Ocoy1 Oco y 1 Ocoz1 Oco z 1 Ocox2 Oco x 2 Ocoy2 Oco y 2 Ocoz2 Oco z 2 Ocmx1 Ocm x 1 Ocmy1 Ocm y 1 Ocmz1 Ocm z 1 Ocmx2 Ocm x 2 Ocmy2 Ocm y 2 Ocmz2 Ocm z 2 Odox1 Odo x 1 Odoy1 Odo y 1 Odoz1 Odo z 1 Odox2 Odo x 2 Odoy2 Odo y 2 Odoz2 Odo z 2 Odmx1 Odm x 1 Odmy1 Odm y 1 Odmz1 Odm z 1 Odmx2 Odm x 2 Odmy2 Odm y 2 Odmz2 Odm z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1nax1 -0.00274(11) 0.0002(2) M1nay1 0.0021(3) -0.0280(3) M1naz1 -0.00299(17) 0.0118(3) M1nax2 -0.00123(14) -0.00159(11) M1nay2 -0.0085(2) 0.0025(2) M1naz2 0.0043(2) -0.00134(15) M1cax1 -0.00274(11) 0.0002(2) M1cay1 0.0021(3) -0.0280(3) M1caz1 -0.00299(17) 0.0118(3) M1cax2 -0.00123(14) -0.00159(11) M1cay2 -0.0085(2) 0.0025(2) M1caz2 0.0043(2) -0.00134(15) M2cax1 -0.00524(9) 0.0005(3) M2cay1 -0.00216(9) -0.0097(3) M2caz1 0.00149(8) 0.0015(2) M2cax2 0.0026(2) 0.00018(14) M2cay2 0.0057(2) -0.00203(10) M2caz2 -0.00158(15) -0.00006(8) T1osix1 -0.00217(3) -0.00640(3) T1osiy1 0.001394(18) 0.01001(2) T1osiz1 0.002472(17) 0.001475(17) T1osix2 0.00025(3) -0.00125(3) T1osiy2 0.001271(18) 0.000092(18) T1osiz2 -0.000200(18) -0.000872(18) T1msix1 -0.00168(3) 0.00691(3) T1msiy1 -0.000330(18) 0.00944(2) T1msiz1 0.002440(17) -0.001120(17) T1msix2 0.00004(3) -0.00045(3) T1msiy2 0.000067(17) -0.000576(17) T1msiz2 -0.000377(17) -0.000243(17) T2osix1 -0.00408(3) 0.00218(3) T2osiy1 -0.002242(17) 0.006038(18) T2osiz1 0.000516(16) -0.001917(17) T2osix2 -0.00043(3) -0.00064(3) T2osiy2 -0.000113(16) -0.000089(16) T2osiz2 0.000279(17) -0.001084(17) T2msix1 -0.00130(3) 0.00512(3) T2msiy1 0.001954(17) -0.007384(19) T2msiz1 0.001749(17) -0.000112(17) T2msix2 -0.00085(3) -0.00103(3) T2msiy2 -0.000783(17) 0.000017(16) T2msiz2 -0.000082(17) -0.000014(17) T1oalx1 -0.00217(3) -0.00640(3) T1oaly1 0.001394(18) 0.01001(2) T1oalz1 0.002472(17) 0.001475(17) T1oalx2 0.00025(3) -0.00125(3) T1oaly2 0.001271(18) 0.000092(18) T1oalz2 -0.000200(18) -0.000872(18) T1malx1 -0.00168(3) 0.00691(3) T1maly1 -0.000330(18) 0.00944(2) T1malz1 0.002440(17) -0.001120(17) T1malx2 0.00004(3) -0.00045(3) T1maly2 0.000067(17) -0.000576(17) T1malz2 -0.000377(17) -0.000243(17) T2oalx1 -0.00408(3) 0.00218(3) T2oaly1 -0.002242(17) 0.006038(18) T2oalz1 0.000516(16) -0.001917(17) T2oalx2 -0.00043(3) -0.00064(3) T2oaly2 -0.000113(16) -0.000089(16) T2oalz2 0.000279(17) -0.001084(17) T2malx1 -0.00130(3) 0.00512(3) T2maly1 0.001954(17) -0.007384(19) T2malz1 0.001749(17) -0.000112(17) T2malx2 -0.00085(3) -0.00103(3) T2maly2 -0.000783(17) 0.000017(16) T2malz2 -0.000082(17) -0.000014(17) Oa1x1 -0.00716(9) -0.00273(9) Oa1y1 -0.00095(5) 0.01459(5) Oa1z1 -0.00102(4) 0.00202(5) Oa1x2 0.00256(9) -0.00190(8) Oa1y2 0.00108(5) -0.00125(5) Oa1z2 -0.00032(4) -0.00016(4) Oa2x1 -0.00318(7) -0.00497(8) Oa2y1 0.00080(4) 0.00835(5) Oa2z1 0.00035(4) -0.00020(4) Oa2x2 -0.00241(8) -0.00042(8) Oa2y2 -0.00043(4) 0.00013(4) Oa2z2 -0.00042(4) -0.00157(4) Obox1 -0.00678(8) 0.00451(8) Oboy1 -0.00115(5) -0.00629(5) Oboz1 0.00252(5) -0.00013(5) Obox2 0.00127(8) -0.00235(8) Oboy2 -0.00170(4) 0.00111(4) Oboz2 0.00034(5) -0.00216(5) Obmx1 -0.00078(9) 0.01136(9) Obmy1 -0.00102(5) -0.00108(5) Obmz1 0.00760(6) 0.00413(5) Obmx2 -0.00087(8) 0.00354(9) Obmy2 0.00094(4) -0.00157(5) Obmz2 -0.00184(5) 0.00231(5) Ocox1 0.00225(8) -0.01181(8) Ocoy1 0.00521(5) 0.01014(5) Ocoz1 0.00305(5) 0.00181(5) Ocox2 0.00138(8) -0.00120(8) Ocoy2 0.00244(5) -0.00023(4) Ocoz2 0.00045(4) -0.00132(5) Ocmx1 0.00017(8) 0.01324(9) Ocmy1 -0.00338(5) 0.01268(5) Ocmz1 0.00193(5) -0.00580(5) Ocmx2 -0.00230(8) -0.00101(8) Ocmy2 -0.00033(5) 0.00033(5) Ocmz2 -0.00100(5) -0.00008(5) Odox1 -0.00669(8) 0.00541(8) Odoy1 0.00131(5) -0.01039(5) Odoz1 -0.00161(4) -0.00015(4) Odox2 -0.00035(8) -0.00339(8) Odoy2 -0.00007(4) 0.00065(4) Odoz2 0.00120(4) 0.00028(4) Odmx1 0.00614(8) 0.00123(8) Odmy1 0.00116(5) 0.00902(5) Odmz1 0.00213(5) -0.00125(4) Odmx2 -0.00061(8) -0.00046(8) Odmy2 -0.00051(4) -0.00098(4) Odmz2 0.00001(4) -0.00169(4) 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 M1naU111 M1na U11 1 M1naU221 M1na U22 1 M1naU331 M1na U33 1 M1naU121 M1na U12 1 M1naU131 M1na U13 1 M1naU231 M1na U23 1 M1naU112 M1na U11 2 M1naU222 M1na U22 2 M1naU332 M1na U33 2 M1naU122 M1na U12 2 M1naU132 M1na U13 2 M1naU232 M1na U23 2 M1caU111 M1ca U11 1 M1caU221 M1ca U22 1 M1caU331 M1ca U33 1 M1caU121 M1ca U12 1 M1caU131 M1ca U13 1 M1caU231 M1ca U23 1 M1caU112 M1ca U11 2 M1caU222 M1ca U22 2 M1caU332 M1ca U33 2 M1caU122 M1ca U12 2 M1caU132 M1ca U13 2 M1caU232 M1ca U23 2 M2caU111 M2ca U11 1 M2caU221 M2ca U22 1 M2caU331 M2ca U33 1 M2caU121 M2ca U12 1 M2caU131 M2ca U13 1 M2caU231 M2ca U23 1 M2caU112 M2ca U11 2 M2caU222 M2ca U22 2 M2caU332 M2ca U33 2 M2caU122 M2ca U12 2 M2caU132 M2ca U13 2 M2caU232 M2ca U23 2 T1osiU111 T1osi U11 1 T1osiU221 T1osi U22 1 T1osiU331 T1osi U33 1 T1osiU121 T1osi U12 1 T1osiU131 T1osi U13 1 T1osiU231 T1osi U23 1 T1osiU112 T1osi U11 2 T1osiU222 T1osi U22 2 T1osiU332 T1osi U33 2 T1osiU122 T1osi U12 2 T1osiU132 T1osi U13 2 T1osiU232 T1osi U23 2 T1msiU111 T1msi U11 1 T1msiU221 T1msi U22 1 T1msiU331 T1msi U33 1 T1msiU121 T1msi U12 1 T1msiU131 T1msi U13 1 T1msiU231 T1msi U23 1 T1msiU112 T1msi U11 2 T1msiU222 T1msi U22 2 T1msiU332 T1msi U33 2 T1msiU122 T1msi U12 2 T1msiU132 T1msi U13 2 T1msiU232 T1msi U23 2 T2osiU111 T2osi U11 1 T2osiU221 T2osi U22 1 T2osiU331 T2osi U33 1 T2osiU121 T2osi U12 1 T2osiU131 T2osi U13 1 T2osiU231 T2osi U23 1 T2osiU112 T2osi U11 2 T2osiU222 T2osi U22 2 T2osiU332 T2osi U33 2 T2osiU122 T2osi U12 2 T2osiU132 T2osi U13 2 T2osiU232 T2osi U23 2 T2msiU111 T2msi U11 1 T2msiU221 T2msi U22 1 T2msiU331 T2msi U33 1 T2msiU121 T2msi U12 1 T2msiU131 T2msi U13 1 T2msiU231 T2msi U23 1 T2msiU112 T2msi U11 2 T2msiU222 T2msi U22 2 T2msiU332 T2msi U33 2 T2msiU122 T2msi U12 2 T2msiU132 T2msi U13 2 T2msiU232 T2msi U23 2 T1oalU111 T1oal U11 1 T1oalU221 T1oal U22 1 T1oalU331 T1oal U33 1 T1oalU121 T1oal U12 1 T1oalU131 T1oal U13 1 T1oalU231 T1oal U23 1 T1oalU112 T1oal U11 2 T1oalU222 T1oal U22 2 T1oalU332 T1oal U33 2 T1oalU122 T1oal U12 2 T1oalU132 T1oal U13 2 T1oalU232 T1oal U23 2 T1malU111 T1mal U11 1 T1malU221 T1mal U22 1 T1malU331 T1mal U33 1 T1malU121 T1mal U12 1 T1malU131 T1mal U13 1 T1malU231 T1mal U23 1 T1malU112 T1mal U11 2 T1malU222 T1mal U22 2 T1malU332 T1mal U33 2 T1malU122 T1mal U12 2 T1malU132 T1mal U13 2 T1malU232 T1mal U23 2 T2oalU111 T2oal U11 1 T2oalU221 T2oal U22 1 T2oalU331 T2oal U33 1 T2oalU121 T2oal U12 1 T2oalU131 T2oal U13 1 T2oalU231 T2oal U23 1 T2oalU112 T2oal U11 2 T2oalU222 T2oal U22 2 T2oalU332 T2oal U33 2 T2oalU122 T2oal U12 2 T2oalU132 T2oal U13 2 T2oalU232 T2oal U23 2 T2malU111 T2mal U11 1 T2malU221 T2mal U22 1 T2malU331 T2mal U33 1 T2malU121 T2mal U12 1 T2malU131 T2mal U13 1 T2malU231 T2mal U23 1 T2malU112 T2mal U11 2 T2malU222 T2mal U22 2 T2malU332 T2mal U33 2 T2malU122 T2mal U12 2 T2malU132 T2mal U13 2 T2malU232 T2mal U23 2 Oa1U111 Oa1 U11 1 Oa1U221 Oa1 U22 1 Oa1U331 Oa1 U33 1 Oa1U121 Oa1 U12 1 Oa1U131 Oa1 U13 1 Oa1U231 Oa1 U23 1 Oa1U112 Oa1 U11 2 Oa1U222 Oa1 U22 2 Oa1U332 Oa1 U33 2 Oa1U122 Oa1 U12 2 Oa1U132 Oa1 U13 2 Oa1U232 Oa1 U23 2 Oa2U111 Oa2 U11 1 Oa2U221 Oa2 U22 1 Oa2U331 Oa2 U33 1 Oa2U121 Oa2 U12 1 Oa2U131 Oa2 U13 1 Oa2U231 Oa2 U23 1 Oa2U112 Oa2 U11 2 Oa2U222 Oa2 U22 2 Oa2U332 Oa2 U33 2 Oa2U122 Oa2 U12 2 Oa2U132 Oa2 U13 2 Oa2U232 Oa2 U23 2 OboU111 Obo U11 1 OboU221 Obo U22 1 OboU331 Obo U33 1 OboU121 Obo U12 1 OboU131 Obo U13 1 OboU231 Obo U23 1 OboU112 Obo U11 2 OboU222 Obo U22 2 OboU332 Obo U33 2 OboU122 Obo U12 2 OboU132 Obo U13 2 OboU232 Obo U23 2 ObmU111 Obm U11 1 ObmU221 Obm U22 1 ObmU331 Obm U33 1 ObmU121 Obm U12 1 ObmU131 Obm U13 1 ObmU231 Obm U23 1 ObmU112 Obm U11 2 ObmU222 Obm U22 2 ObmU332 Obm U33 2 ObmU122 Obm U12 2 ObmU132 Obm U13 2 ObmU232 Obm U23 2 OcoU111 Oco U11 1 OcoU221 Oco U22 1 OcoU331 Oco U33 1 OcoU121 Oco U12 1 OcoU131 Oco U13 1 OcoU231 Oco U23 1 OcoU112 Oco U11 2 OcoU222 Oco U22 2 OcoU332 Oco U33 2 OcoU122 Oco U12 2 OcoU132 Oco U13 2 OcoU232 Oco U23 2 OcmU111 Ocm U11 1 OcmU221 Ocm U22 1 OcmU331 Ocm U33 1 OcmU121 Ocm U12 1 OcmU131 Ocm U13 1 OcmU231 Ocm U23 1 OcmU112 Ocm U11 2 OcmU222 Ocm U22 2 OcmU332 Ocm U33 2 OcmU122 Ocm U12 2 OcmU132 Ocm U13 2 OcmU232 Ocm U23 2 OdoU111 Odo U11 1 OdoU221 Odo U22 1 OdoU331 Odo U33 1 OdoU121 Odo U12 1 OdoU131 Odo U13 1 OdoU231 Odo U23 1 OdoU112 Odo U11 2 OdoU222 Odo U22 2 OdoU332 Odo U33 2 OdoU122 Odo U12 2 OdoU132 Odo U13 2 OdoU232 Odo U23 2 OdmU111 Odm U11 1 OdmU221 Odm U22 1 OdmU331 Odm U33 1 OdmU121 Odm U12 1 OdmU131 Odm U13 1 OdmU231 Odm U23 1 OdmU112 Odm U11 2 OdmU222 Odm U22 2 OdmU332 Odm U33 2 OdmU122 Odm U12 2 OdmU132 Odm U13 2 OdmU232 Odm U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin M1naU111 -0.0007(3) -0.0016(4) M1naU221 -0.0087(13) -0.0143(10) M1naU331 -0.0047(7) -0.0091(9) M1naU121 0.0016(4) -0.0059(5) M1naU131 -0.0014(3) 0.0027(4) M1naU231 0.0068(8) 0.0096(6) M1naU112 0.0001(4) 0.0000(3) M1naU222 0.0022(9) 0.0147(12) M1naU332 -0.0038(7) 0.0047(6) M1naU122 -0.0059(4) -0.0026(4) M1naU132 0.0027(3) 0.0009(3) M1naU232 0.0030(6) -0.0082(7) M1caU111 -0.0007(3) -0.0016(4) M1caU221 -0.0087(13) -0.0143(10) M1caU331 -0.0047(7) -0.0091(9) M1caU121 0.0016(4) -0.0059(5) M1caU131 -0.0014(3) 0.0027(4) M1caU231 0.0068(8) 0.0096(6) M1caU112 0.0001(4) 0.0000(3) M1caU222 0.0022(9) 0.0147(12) M1caU332 -0.0038(7) 0.0047(6) M1caU122 -0.0059(4) -0.0026(4) M1caU132 0.0027(3) 0.0009(3) M1caU232 0.0030(6) -0.0082(7) M2caU111 0.0001(3) 0.0084(7) M2caU221 -0.0018(5) 0.0388(18) M2caU331 -0.0020(4) 0.0143(10) M2caU121 -0.0004(2) 0.0063(7) M2caU131 0.0009(2) 0.0009(6) M2caU231 0.0028(3) -0.0159(11) M2caU112 -0.0077(5) 0.0001(4) M2caU222 -0.0199(11) -0.0019(5) M2caU332 -0.0084(6) -0.0027(4) M2caU122 -0.0006(5) 0.0003(3) M2caU132 -0.0021(4) 0.0006(3) M2caU232 0.0066(7) 0.0027(3) T1osiU111 0.00020(10) 0.00014(10) T1osiU221 0.00053(11) -0.00046(11) T1osiU331 -0.00081(9) 0.00033(10) T1osiU121 -0.00094(8) 0.00051(8) T1osiU131 0.00004(8) 0.00024(8) T1osiU231 -0.00057(8) -0.00006(8) T1osiU112 -0.00004(12) -0.00021(12) T1osiU222 0.00329(11) -0.00027(11) T1osiU332 0.00059(11) 0.00019(11) T1osiU122 -0.00069(9) 0.00011(9) T1osiU132 -0.00010(9) -0.00004(9) T1osiU232 0.00071(9) 0.00030(9) T1msiU111 0.00007(10) 0.00026(10) T1msiU221 -0.00086(10) 0.00173(10) T1msiU331 0.00014(9) 0.00035(9) T1msiU121 -0.00056(8) 0.00027(8) T1msiU131 0.00028(8) 0.00034(8) T1msiU231 -0.00015(8) 0.00015(8) T1msiU112 0.00028(11) -0.00023(12) T1msiU222 0.00313(10) -0.00101(10) T1msiU332 0.00013(10) -0.00046(10) T1msiU122 0.00102(8) -0.00041(9) T1msiU132 -0.00020(9) -0.00003(9) T1msiU232 -0.00055(8) 0.00009(8) T2osiU111 0.00019(10) -0.00068(9) T2osiU221 -0.00024(10) 0.00016(10) T2osiU331 0.00135(9) -0.00023(9) T2osiU121 0.00001(8) -0.00050(7) T2osiU131 0.00020(8) 0.00005(8) T2osiU231 -0.00084(8) -0.00034(7) T2osiU112 0.00009(11) 0.00002(11) T2osiU222 0.00142(10) -0.00008(10) T2osiU332 0.00072(11) 0.00011(10) T2osiU122 -0.00005(8) 0.00026(8) T2osiU132 0.00021(9) 0.00043(9) T2osiU232 -0.00079(8) 0.00025(8) T2msiU111 0.00030(9) 0.00055(10) T2msiU221 -0.00077(10) -0.00024(10) T2msiU331 -0.00006(9) 0.00057(9) T2msiU121 0.00061(8) 0.00037(8) T2msiU131 0.00005(8) 0.00045(8) T2msiU231 -0.00023(8) 0.00031(7) T2msiU112 -0.00018(11) -0.00016(11) T2msiU222 0.00188(10) -0.00031(10) T2msiU332 0.00009(10) -0.00035(10) T2msiU122 -0.00004(8) 0.00010(8) T2msiU132 -0.00019(9) 0.00014(9) T2msiU232 0.00024(8) -0.00040(8) T1oalU111 0.00020(10) 0.00014(10) T1oalU221 0.00053(11) -0.00046(11) T1oalU331 -0.00081(9) 0.00033(10) T1oalU121 -0.00094(8) 0.00051(8) T1oalU131 0.00004(8) 0.00024(8) T1oalU231 -0.00057(8) -0.00006(8) T1oalU112 -0.00004(12) -0.00021(12) T1oalU222 0.00329(11) -0.00027(11) T1oalU332 0.00059(11) 0.00019(11) T1oalU122 -0.00069(9) 0.00011(9) T1oalU132 -0.00010(9) -0.00004(9) T1oalU232 0.00071(9) 0.00030(9) T1malU111 0.00007(10) 0.00026(10) T1malU221 -0.00086(10) 0.00173(10) T1malU331 0.00014(9) 0.00035(9) T1malU121 -0.00056(8) 0.00027(8) T1malU131 0.00028(8) 0.00034(8) T1malU231 -0.00015(8) 0.00015(8) T1malU112 0.00028(11) -0.00023(12) T1malU222 0.00313(10) -0.00101(10) T1malU332 0.00013(10) -0.00046(10) T1malU122 0.00102(8) -0.00041(9) T1malU132 -0.00020(9) -0.00003(9) T1malU232 -0.00055(8) 0.00009(8) T2oalU111 0.00019(10) -0.00068(9) T2oalU221 -0.00024(10) 0.00016(10) T2oalU331 0.00135(9) -0.00023(9) T2oalU121 0.00001(8) -0.00050(7) T2oalU131 0.00020(8) 0.00005(8) T2oalU231 -0.00084(8) -0.00034(7) T2oalU112 0.00009(11) 0.00002(11) T2oalU222 0.00142(10) -0.00008(10) T2oalU332 0.00072(11) 0.00011(10) T2oalU122 -0.00005(8) 0.00026(8) T2oalU132 0.00021(9) 0.00043(9) T2oalU232 -0.00079(8) 0.00025(8) T2malU111 0.00030(9) 0.00055(10) T2malU221 -0.00077(10) -0.00024(10) T2malU331 -0.00006(9) 0.00057(9) T2malU121 0.00061(8) 0.00037(8) T2malU131 0.00005(8) 0.00045(8) T2malU231 -0.00023(8) 0.00031(7) T2malU112 -0.00018(11) -0.00016(11) T2malU222 0.00188(10) -0.00031(10) T2malU332 0.00009(10) -0.00035(10) T2malU122 -0.00004(8) 0.00010(8) T2malU132 -0.00019(9) 0.00014(9) T2malU232 0.00024(8) -0.00040(8) Oa1U111 -0.0027(3) 0.0065(3) Oa1U221 -0.0043(3) 0.0032(3) Oa1U331 0.0000(3) 0.0009(3) Oa1U121 -0.0034(3) 0.0002(3) Oa1U131 -0.0006(2) 0.0019(2) Oa1U231 -0.0016(2) 0.0005(2) Oa1U112 0.0002(4) -0.0005(4) Oa1U222 0.0074(3) -0.0018(3) Oa1U332 -0.0002(3) 0.0001(3) Oa1U122 0.0014(3) -0.0009(3) Oa1U132 -0.0004(3) 0.0001(3) Oa1U232 0.0016(2) -0.0009(2) Oa2U111 0.0000(3) -0.0018(3) Oa2U221 -0.0001(3) 0.0010(3) Oa2U331 0.0001(3) -0.0002(2) Oa2U121 -0.0022(2) -0.0009(2) Oa2U131 0.0002(2) -0.0004(2) Oa2U231 -0.0020(2) -0.0002(2) Oa2U112 0.0001(3) -0.0008(3) Oa2U222 0.0025(3) 0.0008(3) Oa2U332 0.0006(3) -0.0003(3) Oa2U122 0.0002(2) 0.0003(2) Oa2U132 0.0005(2) -0.0004(2) Oa2U232 0.0001(2) 0.0002(2) OboU111 0.0001(3) 0.0000(3) OboU221 -0.0003(3) 0.0003(3) OboU331 0.0029(3) 0.0001(3) OboU121 0.0024(2) 0.0001(2) OboU131 0.0017(2) 0.0006(2) OboU231 0.0008(2) 0.0003(2) OboU112 -0.0011(3) 0.0016(3) OboU222 0.0020(3) 0.0001(3) OboU332 0.0005(3) 0.0020(3) OboU122 -0.0011(2) 0.0000(2) OboU132 -0.0002(3) 0.0021(3) OboU232 -0.0008(2) -0.0004(2) ObmU111 0.0029(3) 0.0018(3) ObmU221 -0.0023(3) 0.0026(3) ObmU331 -0.0004(4) 0.0074(3) ObmU121 -0.0007(2) 0.0025(3) ObmU131 0.0023(3) 0.0050(3) ObmU231 0.0006(3) 0.0016(3) ObmU112 0.0003(4) -0.0002(3) ObmU222 -0.0007(3) -0.0028(3) ObmU332 0.0029(4) -0.0026(4) ObmU122 -0.0004(3) 0.0009(3) ObmU132 0.0013(3) -0.0009(3) ObmU232 -0.0016(3) 0.0027(3) OcoU111 0.0019(3) 0.0008(3) OcoU221 0.0020(3) -0.0021(3) OcoU331 0.0003(3) -0.0003(3) OcoU121 0.0005(2) 0.0018(2) OcoU131 0.0018(2) -0.0006(2) OcoU231 -0.0002(2) 0.0001(2) OcoU112 0.0008(3) 0.0003(3) OcoU222 0.0027(3) 0.0009(3) OcoU332 -0.0001(3) 0.0005(3) OcoU122 -0.0014(2) 0.0010(2) OcoU132 -0.0004(3) -0.0005(3) OcoU232 -0.0002(2) 0.0018(2) OcmU111 -0.0030(3) 0.0010(3) OcmU221 0.0022(3) -0.0001(3) OcmU331 -0.0007(3) 0.0008(3) OcmU121 0.0006(2) 0.0001(2) OcmU131 -0.0003(2) -0.0001(2) OcmU231 0.0005(2) -0.0003(2) OcmU112 0.0020(3) 0.0003(3) OcmU222 0.0052(3) -0.0009(3) OcmU332 0.0012(3) -0.0009(3) OcmU122 0.0031(3) 0.0006(2) OcmU132 -0.0015(3) 0.0006(3) OcmU232 -0.0027(2) 0.0015(2) OdoU111 -0.0004(3) 0.0002(3) OdoU221 -0.0021(3) 0.0013(3) OdoU331 -0.0011(3) -0.0004(3) OdoU121 0.0022(2) -0.0012(2) OdoU131 -0.0011(2) -0.0007(2) OdoU231 -0.0005(2) 0.0006(2) OdoU112 -0.0002(3) -0.0008(3) OdoU222 0.0031(3) -0.0020(3) OdoU332 0.0008(3) 0.0008(3) OdoU122 0.0002(2) 0.0006(2) OdoU132 -0.0002(2) 0.0015(2) OdoU232 0.0003(2) -0.0006(2) OdmU111 -0.0001(3) 0.0028(3) OdmU221 -0.0022(3) -0.0002(3) OdmU331 0.0000(3) 0.0011(3) OdmU121 -0.0007(2) 0.0000(2) OdmU131 -0.0009(2) -0.0007(2) OdmU231 -0.0015(2) -0.0008(2) OdmU112 -0.0002(3) 0.0000(3) OdmU222 0.0039(3) 0.0003(3) OdmU332 0.0015(3) -0.0006(3) OdmU122 0.0002(2) 0.0002(2) OdmU132 0.0003(3) -0.0002(3) OdmU232 -0.0011(2) 0.0001(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag M1na M1na ? 2_5555 3.963(4) 3.923(4) 4.041(4) ? M1na M1ca ? ? 0 0 0 ? M1na M1ca ? 2_5555 3.963(4) 3.923(4) 4.041(4) ? M1na M2ca ? ? 0.682(9) 0.204(10) 1.069(10) ? M1na M2ca ? 2_5555 3.940(4) 3.876(5) 4.002(5) ? M1na T1osi ? 3_4455 3.166(5) 3.089(6) 3.291(6) ? M1na T1osi ? 4_5555 3.255(6) 3.147(7) 3.324(7) ? M1na T1msi ? 3_4455 3.294(6) 3.115(7) 3.628(7) ? M1na T2osi ? ? 3.463(4) 3.192(5) 3.670(5) ? M1na T2msi ? 3_5455 3.363(4) 3.151(5) 3.660(5) ? M1na T1oal ? 3_4455 3.166(5) 3.089(6) 3.291(6) ? M1na T1oal ? 4_5555 3.255(6) 3.147(7) 3.324(7) ? M1na T1mal ? 3_4455 3.294(6) 3.115(7) 3.628(7) ? M1na T1mal ? 4_5555 3.783(6) 3.417(7) 4.074(7) ? M1na T2oal ? ? 3.463(4) 3.192(5) 3.670(5) ? M1na T2mal ? 3_5455 3.363(4) 3.151(5) 3.660(5) ? M1na Oa1 ? 3_4455 2.454(5) 2.291(6) 2.709(6) ? M1na Oa2 ? ? 2.345(3) 2.302(4) 2.405(4) ? M1na Odo ? 8_5555 2.419(7) 2.403(8) 2.465(8) ? M1ca M1ca ? 2_5555 3.963(4) 3.923(4) 4.041(4) ? M1ca M2ca ? ? 0.682(9) 0.204(10) 1.069(10) ? M1ca M2ca ? 2_5555 3.940(4) 3.876(5) 4.002(5) ? M1ca T1osi ? 3_4455 3.166(5) 3.089(6) 3.291(6) ? M1ca T1osi ? 4_5555 3.255(6) 3.147(7) 3.324(7) ? M1ca T1msi ? 3_4455 3.294(6) 3.115(7) 3.628(7) ? M1ca T2osi ? ? 3.463(4) 3.192(5) 3.670(5) ? M1ca T2msi ? 3_5455 3.363(4) 3.151(5) 3.660(5) ? M1ca T1oal ? 3_4455 3.166(5) 3.089(6) 3.291(6) ? M1ca T1oal ? 4_5555 3.255(6) 3.147(7) 3.324(7) ? M1ca T1mal ? 3_4455 3.294(6) 3.115(7) 3.628(7) ? M1ca T1mal ? 4_5555 3.783(6) 3.417(7) 4.074(7) ? M1ca T2oal ? ? 3.463(4) 3.192(5) 3.670(5) ? M1ca T2mal ? 3_5455 3.363(4) 3.151(5) 3.660(5) ? M1ca T2mal ? 8_5555 3.615(7) 3.562(8) 3.705(8) ? M1ca Oa1 ? 3_4455 2.454(5) 2.291(6) 2.709(6) ? M1ca Oa2 ? ? 2.345(3) 2.302(4) 2.405(4) ? M1ca Odo ? 8_5555 2.419(7) 2.403(8) 2.465(8) ? M2ca M2ca ? 2_5555 4.028(5) 3.945(6) 4.197(6) ? M2ca T1osi ? 3_4455 3.316(4) 3.268(5) 3.365(5) ? M2ca T1osi ? 4_5555 3.129(4) 3.047(6) 3.198(6) ? M2ca T1msi ? 4_5555 3.235(4) 3.160(5) 3.320(5) ? M2ca T2osi ? ? 3.212(3) 3.142(5) 3.344(5) ? M2ca T1oal ? 3_4455 3.316(4) 3.268(5) 3.365(5) ? M2ca T1oal ? 4_5555 3.129(4) 3.047(6) 3.198(6) ? M2ca T1mal ? 4_5555 3.235(4) 3.160(5) 3.320(5) ? M2ca T2oal ? ? 3.212(3) 3.142(5) 3.344(5) ? M2ca T2oal ? 2_6555 3.498(5) 3.440(6) 3.560(6) ? M2ca T2mal ? 3_5455 3.613(4) 3.436(5) 3.766(5) ? M2ca Oa1 ? 4_5555 2.387(4) 2.314(5) 2.457(5) ? M2ca Oa2 ? ? 2.342(3) 2.278(5) 2.446(5) ? M2ca Obo ? 2_6555 2.431(4) 2.390(6) 2.486(6) ? T1osi T1oal ? ? 0 0 0 ? T1osi Oa1 ? ? 1.7070(17) 1.6437(17) 1.7514(17) ? T1osi Obo ? 4_6555 1.6981(17) 1.6410(17) 1.7381(17) ? T1osi Oco ? ? 1.6812(15) 1.6156(15) 1.7270(15) ? T1osi Odo ? 5_5545 1.7122(13) 1.6483(14) 1.7593(14) ? T1msi T1mal ? ? 0 0 0 ? T1msi Oa1 ? ? 1.6586(17) 1.6149(17) 1.7241(17) ? T1msi Obm ? ? 1.6307(19) 1.601(2) 1.690(2) ? T1msi Ocm ? ? 1.6525(15) 1.6107(15) 1.7170(15) ? T1msi Odm ? ? 1.6503(13) 1.6131(13) 1.7048(13) ? T2osi T2oal ? ? 0 0 0 ? T2osi Oa2 ? ? 1.6681(14) 1.6416(14) 1.7126(14) ? T2osi Obo ? ? 1.6459(19) 1.616(2) 1.693(2) ? T2osi Ocm ? ? 1.6476(15) 1.6166(15) 1.6883(15) ? T2osi Odm ? 8_6555 1.6296(13) 1.6024(13) 1.6693(13) ? T2msi T2mal ? ? 0 0 0 ? T2msi Oa2 ? 3_4555 1.6710(13) 1.6379(14) 1.7246(14) ? T2msi Obm ? ? 1.644(2) 1.605(2) 1.705(2) ? T2msi Oco ? 4_5555 1.6430(15) 1.5998(16) 1.7085(16) ? T2msi Odo ? ? 1.6486(13) 1.6147(13) 1.7096(13) ? T1oal T2mal ? 4_5555 3.0203(7) 2.9880(8) 3.0472(8) ? T1oal Oa1 ? ? 1.7070(17) 1.6437(17) 1.7514(17) ? T1oal Obo ? 4_6555 1.6981(17) 1.6410(17) 1.7381(17) ? T1oal Oco ? ? 1.6812(15) 1.6156(15) 1.7270(15) ? T1oal Odo ? 5_5545 1.7122(13) 1.6483(14) 1.7593(14) ? T1mal T2oal ? ? 3.0240(7) 2.9907(7) 3.0465(7) ? T1mal Oa1 ? ? 1.6586(17) 1.6149(17) 1.7241(17) ? T1mal Obm ? ? 1.6307(19) 1.601(2) 1.690(2) ? T1mal Ocm ? ? 1.6525(15) 1.6107(15) 1.7170(15) ? T1mal Odm ? ? 1.6503(13) 1.6131(13) 1.7048(13) ? T2oal T2mal ? 3_5455 2.9863(7) 2.9719(7) 3.0005(7) ? T2oal Oa2 ? ? 1.6681(14) 1.6416(14) 1.7126(14) ? T2oal Obo ? ? 1.6459(19) 1.616(2) 1.693(2) ? T2oal Ocm ? ? 1.6476(15) 1.6166(15) 1.6883(15) ? T2oal Odm ? 8_6555 1.6296(13) 1.6024(13) 1.6693(13) ? T2mal Oa2 ? 3_4555 1.6710(13) 1.6379(14) 1.7246(14) ? T2mal Obm ? ? 1.644(2) 1.605(2) 1.705(2) ? T2mal Oco ? 4_5555 1.6430(15) 1.5998(16) 1.7085(16) ? T2mal Odo ? ? 1.6486(13) 1.6147(13) 1.7096(13) ?