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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_I _audit_creation_method 'Jana2006 Version : 16/09/2014' _journal_date_recd_electronic 2016-08-22 _journal_date_accepted 2016-12-30 _journal_coeditor_code DK5051SUP1 _journal_techeditor_code B162068 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_name_full 'Acta Crystallographica Section B' _journal_year 2017 _journal_volume 73 _journal_issue 2 _journal_page_first 276 _journal_page_last 284 _journal_paper_doi https://doi.org/10.1107/S2052520616020680 _publ_contact_author_name 'Bolotina, N. B.' _publ_contact_author_address ;Shubnikov Institute of Crystallography of Federal Scientific Research Centre Crystallography and Photonics of Russian Academy of Sciences Leninskii props 59 119333 Moscow Russian Federation ; _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;Incommensurately modulated twin structure of nyerereite Na~1.64~K~0.36~Ca(CO~3~)~2~ ; loop_ _publ_author_name _publ_author_address 'Bolotina, N. D.' ;Shubnikov Institute of Crystallography of Federal Scientific Research Centre Crystallography and Photonics of Russian Academy of Sciences Leninskii props 59 119333 Moscow Russian Federation ; 'Gavryushkin, P. N.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; 'Korsakov, A. V.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; 'Rashchenko, S. V.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; 'Seryotkin, Y. V.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; 'Golovin, A. V.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; 'Moine, B. N.' ;Laboratoire Magmas et Volcans UMR6524 CNRS Universit,e J. Monnet 23 rue du Dr. P. Michelon F-42023 Saint-Etienne France ; 'Zaitsev, A. N.' ;Department of Mineralogy St. Petersburg State University University Emb. 7/9 199034 St. Petersburg Russian Federation Department of Earth Sciences Natural History Museum Cromwell Road London SW7 5BD UK ; 'Litasov, K. D.' ;Sobolev Instritute of Geology and Mineralogy Siberian Branch of Russian Academy of Sciences prosp acad Koptyuga 3 630090 Novosibirsk Russian Federation Novosibirsk State University Pirogova st. 2 630090 Novosibirsk Russian Federation ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352; Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; _database_code_depnum_ccdc_archive 'CCDC 1525102' _chemical_formula_sum 'C2 Ca1 K0.36 Na1.64 O6' _chemical_formula_weight 211.9 _chemical_absolute_configuration ? _space_group_crystal_system orthorhombic _space_group_ssg_name Cmcm(\a00)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,x2,-x3+1/2,-x4 4 x1,-x2,-x3,x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,x4+1/2 7 x1,-x2,x3+1/2,x4 8 -x1,x2,x3,-x4+1/2 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 11 -x1+1/2,x2+1/2,-x3+1/2,-x4 12 x1+1/2,-x2+1/2,-x3,x4+1/2 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 15 x1+1/2,-x2+1/2,x3+1/2,x4 16 -x1+1/2,x2+1/2,x3,-x4+1/2 _cell_length_a 5.0620(4) _cell_length_b 8.7900(7) _cell_length_c 12.7440(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 567.04(9) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.6745(15) 1 0 0 0 1 0 0 0 1 2 0.0714(8) -0.5 -1.5038 0 0.4987 -0.5 0 0 0 1 3 0.2541(12) -0.5 1.5038 0 -0.4987 -0.5 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.383000 0.000000 0.000000 _cell_formula_units_Z 4 _cell_measurement_reflns_used 1350 _cell_measurement_theta_min 3.18 _cell_measurement_theta_max 29 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.4818 _exptl_crystal_F_000 420 _exptl_absorpt_coefficient_mu 1.465 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_colour light-grey _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.823 _exptl_absorpt_correction_T_max 1 _diffrn_ambient_temperature 293 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3457 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 37213 _diffrn_reflns_theta_min 3.2 _diffrn_reflns_theta_max 31.98 _diffrn_reflns_theta_full 31.98 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_unetI/netI 0.2344 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 37213 _reflns_number_gt 4400 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_gt 0.0749 _refine_ls_R_factor_all 0.3230 _refine_ls_wR_factor_ref 0.1521 _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_goodness_of_fit_gt 1.39 _refine_ls_number_reflns 37213 _refine_ls_number_parameters 79 _refine_ls_number_restraints 5 _refine_ls_number_constraints 13 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0432 _refine_ls_shift/su_mean 0.0107 _refine_diff_density_max 4.23 _refine_diff_density_min -4.76 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' K 0.2009 0.2494 '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' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param C2 ? O3 ? 1.28 0.002 C2 ? O41 ? 1.28 0.002 C2 ? O42 ? 1.28 0.002 O3 ? O41 ? 2.22 0.003 O3 ? O42 ? 2.22 0.003 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 Ca Ca 0 0.48023(6) 0.22334(5) Uani 0.03083(19) 8 0.5 d ? ? ? Na Na 0 0.82098(10) 0.09973(6) Uani 0.0481(3) 8 0.82 d ? ? ? K K 0 0.82098(10) 0.09973(6) Uani 0.0481(3) 8 0.18 d ? ? ? C1 C 0 0.1467(4) 0.2274(2) Uiso 0.0260(5) 8 0.5 d ? ? ? C2 C 0 0.5 0 Uiso 0.0260(5) 4 1 d ? ? ? O1 O 0 0.00194(19) 0.25 Uani 0.0419(8) 4 1 d ? ? ? O2 O 0.2196(2) 0.22057(15) 0.25 Uani 0.0431(6) 8 1 d ? ? ? O3 O 0 0.5440(4) -0.10157(15) Uani 0.0927(14) 8 0.5 d ? ? ? O41 O 0.1683(8) 0.5574(4) 0.0498(3) Uani 0.0587(18) 16 0.25 d ? ? ? O42 O 0.1150(6) 0.3993(4) 0.0282(3) Uani 0.064(2) 16 0.25 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 Ca Ca 0.0190(3) 0.0201(3) 0.0533(4) 0 0 0.0048(3) Na Na 0.0470(5) 0.0474(5) 0.0500(5) 0 0 -0.0001(4) K K 0.0470(5) 0.0474(5) 0.0500(5) 0 0 -0.0001(4) O1 O 0.0213(11) 0.0136(11) 0.091(2) 0 0 0 O2 O 0.0179(8) 0.0270(8) 0.0843(13) -0.0051(6) 0 0 O3 O 0.070(2) 0.124(3) 0.085(2) 0 0 0.039(2) O41 O 0.072(3) 0.074(3) 0.030(3) 0.015(2) -0.017(2) -0.029(3) O42 O 0.034(5) 0.044(4) 0.115(4) -0.011(3) 0.010(3) 0.004(3) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute Na 0.82 K 0.18 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Nao1 Na 1 Ko1 K 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Nao1 0 0.256(3) Ko1 0 -0.256(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ca 0.25 0.5 C1 0.25 0.5 O3 0.25 0.5 O41 0.4395(3) 0.25 O42 0.1690(2) 0.25 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 Nax1 Na x 1 Nay1 Na y 1 Naz1 Na z 1 Kx1 K x 1 Ky1 K y 1 Kz1 K z 1 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nax1 -0.0515(2) 0 Nay1 0 -0.00246(11) Naz1 0 -0.00276(8) Kx1 -0.0515(2) 0 Ky1 0 -0.00246(11) Kz1 0 -0.00276(8) C2x1 0 0 C2y1 0 0.0016(4) C2z1 0 -0.0098(2) O1x1 0 0 O1y1 0 0 O1z1 0 -0.0207(2) O2x1 0 0 O2y1 0 0 O2z1 0.01418(17) -0.02607(18) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff C1 x 1 0.0008(10) C1 y 1 0 C1 z 1 0 C1 x 2 0 C1 y 2 0.0036(18) C1 z 2 0.0158(6) O3 x 1 -0.0262(10) O3 y 1 0 O3 z 1 0 O3 x 2 0 O3 y 2 0.0094(12) O3 z 2 -0.0031(3) O41 x 1 -0.0251(17) O41 y 1 0.0304(10) O41 z 1 0.0160(6) O41 x 2 0.018(2) O41 y 2 -0.0018(15) O41 z 2 0.0174(9) O42 x 1 0.1111(12) O42 y 1 0.0445(7) O42 z 1 0.0029(6) O42 x 2 0.0084(10) O42 y 2 -0.0154(5) O42 z 2 -0.0009(4) 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 Ca Ca ? 3_5555 0.6793(8) 0.6793(8) 0.6793(8) ? Ca Na ? ? 3.3887(11) 3.3828(14) 3.3947(14) ? Ca Na ? 9_4455 3.417(3) 3.245(3) 3.500(3) ? Ca Na ? 9_5455 3.415(3) 3.245(3) 3.500(3) ? Ca Na ? 3_5555 3.7513(11) 3.7449(14) 3.7584(14) ? Ca Na ? 11_4455 3.559(2) 3.488(3) 3.706(3) ? Ca Na ? 11_5455 3.560(2) 3.488(3) 3.706(3) ? Ca Na ? 4_5655 4.9243(11) 4.9031(14) 4.9362(14) ? Ca K ? ? 3.3924(10) 3.3887(11) 3.3947(11) ? Ca K ? 9_4455 3.453(3) 3.343(3) 3.500(3) ? Ca K ? 9_5455 3.456(3) 3.343(3) 3.500(3) ? Ca K ? 3_5555 3.7513(11) 3.7449(14) 3.7584(14) ? Ca K ? 11_4455 3.551(2) 3.488(3) 3.706(3) ? Ca K ? 11_5455 3.554(2) 3.488(3) 3.706(3) ? Ca K ? 4_5655 4.9243(11) 4.9031(14) 4.9362(14) ? Ca C1 ? ? 2.934(10) 2.930(17) 2.937(17) ? Ca C1 ? 9_4555 2.935(6) 2.928(9) 2.943(9) ? Ca C1 ? 9_5555 2.935(6) 2.928(9) 2.943(9) ? Ca C1 ? 3_5555 3.046(17) 3.046(17) 3.046(17) ? Ca C1 ? 11_4555 2.992(7) 2.962(9) 3.019(9) ? Ca C1 ? 11_5555 2.994(7) 2.962(9) 3.019(9) ? Ca C2 ? ? 2.9291(16) 2.852(3) 2.978(3) ? Ca C2 ? 2_5655 3.4525(16) 3.403(3) 3.530(3) ? Ca O1 ? ? 4.2085(17) 4.2046(17) 4.2176(17) ? Ca O1 ? 1_5655 4.5904(17) 4.5867(17) 4.5987(17) ? Ca O1 ? 9_4555 2.561(3) 2.539(4) 2.605(4) ? Ca O1 ? 9_5555 2.559(3) 2.539(4) 2.605(4) ? Ca O2 ? 1_4555 4.596(5) 4.563(5) 4.619(5) ? Ca O2 ? ? 2.5425(15) 2.5372(15) 2.5610(15) ? Ca O2 ? 9_4555 2.5725(18) 2.5466(18) 2.6380(18) ? Ca O2 ? 9_5555 4.226(5) 4.211(5) 4.267(5) ? Ca O2 ? 3_5555 2.5426(15) 2.5372(15) 2.5610(15) ? Ca O2 ? 3_6555 4.595(5) 4.563(5) 4.619(5) ? Ca O2 ? 11_4555 4.227(5) 4.211(5) 4.267(5) ? Ca O2 ? 11_5555 2.5707(18) 2.5466(18) 2.6380(18) ? Ca O3 ? ? 4.179(3) 4.132(4) 4.232(4) ? Ca O3 ? 2_5655 2.244(3) 2.208(4) 2.282(4) ? Ca O3 ? 3_5555 4.806(4) 4.806(4) 4.806(4) ? Ca O3 ? 4_5655 1.606(4) 1.606(4) 1.606(4) ? Ca O41 ? ? 2.472(12) 2.310(13) 2.795(13) ? Ca O41 ? 9_4455 4.958(11) 4.827(12) 5.072(12) ? Ca O41 ? 2_5655 4.275(12) 3.856(13) 4.489(13) ? Ca O41 ? 3_5555 3.101(13) 3.101(13) 3.101(13) ? Ca O41 ? 3_6555 5.158(13) 4.959(14) 5.390(14) ? Ca O41 ? 11_5455 4.902(13) 4.815(14) 5.192(14) ? Ca O41 ? 4_5655 3.625(13) 3.625(13) 3.625(13) ? Ca O41 ? 5_5655 3.625(13) 3.625(13) 3.625(13) ? Ca O41 ? 6_4555 5.158(13) 4.959(14) 5.390(14) ? Ca O41 ? 6_5555 3.101(13) 3.101(13) 3.101(13) ? Ca O41 ? 14_4455 4.915(13) 4.815(14) 5.192(14) ? Ca O41 ? 7_5655 4.275(12) 3.856(13) 4.489(13) ? Ca O41 ? 8_5555 2.472(12) 2.310(13) 2.795(13) ? Ca O41 ? 16_5455 4.939(11) 4.827(12) 5.072(12) ? Ca O42 ? ? 2.698(8) 2.676(9) 2.735(9) ? Ca O42 ? 9_4555 4.877(7) 4.737(8) 5.103(8) ? Ca O42 ? 2_5655 4.100(8) 4.080(9) 4.148(9) ? Ca O42 ? 3_5555 3.371(6) 3.371(6) 3.371(6) ? Ca O42 ? 3_6555 5.247(9) 4.954(9) 5.559(9) ? Ca O42 ? 12_5555 5.418(7) 4.981(8) 5.959(8) ? Ca O42 ? 5_5655 3.473(6) 3.473(6) 3.473(6) ? Ca O42 ? 13_4555 5.444(7) 4.981(8) 5.959(8) ? Ca O42 ? 6_4555 5.268(9) 4.954(9) 5.559(9) ? Ca O42 ? 7_5655 4.100(8) 4.080(9) 4.148(9) ? Ca O42 ? 8_5555 2.698(8) 2.676(9) 2.735(9) ? Ca O42 ? 16_5555 4.877(7) 4.737(8) 5.103(8) ? Na Na ? 1_4555 5.058(7) 4.573(8) 5.551(8) ? Na Na ? 1_6555 5.067(7) 4.573(8) 5.551(8) ? Na Na ? 9_4455 5.074(2) 4.929(2) 5.227(2) ? Na Na ? 9_4555 5.074(2) 4.929(2) 5.227(2) ? Na Na ? 9_5455 5.076(2) 4.929(2) 5.227(2) ? Na Na ? 9_5555 5.076(2) 4.929(2) 5.227(2) ? Na Na ? 3_5555 3.8474(14) 3.8294(18) 3.8650(18) ? Na Na ? 4_5755 4.0618(14) 4.0447(18) 4.0785(18) ? Na Na ? 12_4655 3.802(3) 3.490(3) 4.131(3) ? Na Na ? 12_5655 3.807(3) 3.490(3) 4.131(3) ? Na K ? 1_4555 5.008(7) 4.573(8) 5.551(8) ? Na K ? ? 0 0 0 ? Na K ? 1_6555 5.020(7) 4.573(8) 5.551(8) ? Na K ? 9_4455 5.034(2) 4.929(2) 5.218(2) ? Na K ? 9_4555 5.041(2) 4.929(2) 5.226(2) ? Na K ? 9_5455 5.035(2) 4.929(2) 5.218(2) ? Na K ? 9_5555 5.041(2) 4.929(2) 5.226(2) ? Na K ? 3_5555 3.8512(13) 3.8294(18) 3.8650(18) ? Na K ? 4_5755 4.0654(14) 4.0447(18) 4.0785(18) ? Na K ? 12_4655 3.859(3) 3.490(3) 4.131(3) ? Na K ? 12_5655 3.862(3) 3.490(3) 4.131(3) ? Na C1 ? 1_5655 3.317(9) 3.209(16) 3.429(16) ? Na C1 ? 9_4555 3.497(7) 3.247(9) 3.657(9) ? Na C1 ? 9_5555 3.500(6) 3.247(9) 3.657(9) ? Na C1 ? 2_5645 4.746(5) 4.533(8) 4.952(8) ? Na C1 ? 3_5655 3.604(8) 3.468(14) 3.742(14) ? Na C1 ? 11_4555 3.579(6) 3.402(9) 3.862(9) ? Na C1 ? 11_5555 3.582(6) 3.402(9) 3.862(9) ? Na C1 ? 4_5655 4.194(5) 3.997(8) 4.400(8) ? Na C2 ? ? 3.102(2) 3.091(3) 3.108(3) ? Na C2 ? 9_4555 3.239(3) 2.985(4) 3.500(4) ? Na C2 ? 9_5555 3.244(3) 2.985(4) 3.500(4) ? Na O1 ? 1_5655 2.499(2) 2.331(3) 2.658(3) ? Na O1 ? 9_4555 4.243(3) 4.179(3) 4.304(3) ? Na O1 ? 9_5555 4.243(3) 4.179(3) 4.304(3) ? Na O1 ? 2_5645 4.7247(19) 4.498(3) 4.945(3) ? Na O2 ? 1_5655 4.1625(19) 4.007(2) 4.317(2) ? Na O2 ? 9_4555 2.561(2) 2.420(3) 2.716(3) ? Na O2 ? 9_5555 4.220(5) 4.136(5) 4.302(5) ? Na O2 ? 2_5645 4.612(2) 4.272(3) 4.946(3) ? Na O2 ? 3_5655 4.1612(19) 4.007(2) 4.317(2) ? Na O2 ? 11_4555 4.219(5) 4.136(5) 4.302(5) ? Na O2 ? 11_5555 2.559(2) 2.420(3) 2.716(3) ? Na O2 ? 4_5655 4.613(2) 4.272(3) 4.946(3) ? Na O3 ? ? 3.530(6) 3.475(9) 3.594(9) ? Na O3 ? 9_4555 4.202(5) 3.876(7) 4.342(7) ? Na O3 ? 9_5555 4.204(5) 3.876(7) 4.342(7) ? Na O3 ? 2_5655 4.992(5) 4.974(8) 5.011(8) ? Na O3 ? 10_4655 4.819(4) 4.683(5) 4.909(5) ? Na O3 ? 10_5655 4.820(4) 4.683(5) 4.909(5) ? Na O3 ? 4_5655 3.217(7) 3.125(12) 3.310(12) ? Na O3 ? 12_4655 2.654(5) 2.536(6) 2.907(6) ? Na O3 ? 12_5655 2.655(5) 2.536(6) 2.907(6) ? Na O41 ? 1_4555 4.852(13) 4.717(14) 5.188(14) ? Na O41 ? ? 2.472(13) 2.094(14) 2.921(14) ? Na O41 ? 9_4555 2.895(13) 2.755(14) 3.200(14) ? Na O41 ? 9_5555 4.124(13) 3.952(14) 4.211(14) ? Na O41 ? 3_5555 5.110(12) 4.930(14) 5.587(14) ? Na O41 ? 11_5555 5.160(12) 4.941(14) 5.410(14) ? Na O41 ? 4_5655 4.016(13) 3.531(14) 4.240(14) ? Na O41 ? 12_4655 2.640(12) 2.458(14) 2.737(14) ? Na O41 ? 12_5655 3.964(13) 3.779(14) 4.135(14) ? Na O41 ? 5_5655 4.007(13) 3.531(14) 4.240(14) ? Na O41 ? 13_4655 3.964(13) 3.779(14) 4.135(14) ? Na O41 ? 13_5655 2.644(12) 2.458(14) 2.737(14) ? Na O41 ? 6_5555 5.103(12) 4.930(14) 5.587(14) ? Na O41 ? 14_4555 5.160(12) 4.941(14) 5.410(14) ? Na O41 ? 8_5555 2.457(13) 2.094(14) 2.921(14) ? Na O41 ? 8_6555 4.852(13) 4.717(14) 5.188(14) ? Na O41 ? 16_4555 4.124(13) 3.952(14) 4.211(14) ? Na O41 ? 16_5555 2.891(13) 2.755(14) 3.200(14) ? Na O42 ? ? 3.887(7) 3.414(7) 4.161(7) ? Na O42 ? 1_5655 5.241(7) 4.834(7) 5.902(7) ? Na O42 ? 9_4555 2.354(7) 2.197(7) 2.730(7) ? Na O42 ? 9_5555 3.530(8) 2.698(9) 4.248(9) ? Na O42 ? 11_5555 5.129(8) 4.967(9) 5.468(9) ? Na O42 ? 4_4655 4.946(8) 4.748(9) 5.470(9) ? Na O42 ? 4_5655 2.653(7) 2.312(8) 3.324(8) ? Na O42 ? 12_4655 3.480(7) 2.723(8) 4.192(8) ? Na O42 ? 12_5655 4.156(7) 3.959(8) 4.287(8) ? Na O42 ? 5_5655 2.639(7) 2.293(8) 3.324(8) ? Na O42 ? 5_6655 4.950(8) 4.748(9) 5.470(9) ? Na O42 ? 13_4655 4.159(7) 3.959(8) 4.287(8) ? Na O42 ? 13_5655 3.480(7) 2.723(8) 4.192(8) ? Na O42 ? 14_4555 5.129(8) 4.967(9) 5.468(9) ? Na O42 ? 8_5555 3.887(7) 3.414(7) 4.161(7) ? Na O42 ? 8_5655 5.241(7) 4.834(7) 5.902(7) ? Na O42 ? 16_4555 3.512(8) 2.698(9) 4.248(9) ? Na O42 ? 16_5555 2.354(7) 2.197(7) 2.730(7) ? K K ? 1_4555 4.906(7) 4.573(8) 5.551(8) ? K K ? 1_6555 4.924(7) 4.573(8) 5.551(8) ? K K ? 9_4455 4.992(2) 4.929(2) 5.115(2) ? K K ? 9_4555 4.992(2) 4.929(2) 5.114(2) ? K K ? 9_5455 4.992(2) 4.929(2) 5.115(2) ? K K ? 9_5555 4.992(2) 4.929(2) 5.114(2) ? K K ? 3_5555 3.8587(11) 3.8483(13) 3.8650(13) ? K K ? 4_5755 4.0725(12) 4.0627(13) 4.0785(13) ? K K ? 12_4655 3.969(3) 3.490(3) 4.131(3) ? K K ? 12_5655 3.971(3) 3.490(3) 4.131(3) ? K C1 ? 1_5655 3.250(13) 3.209(16) 3.315(16) ? K C1 ? 9_4555 3.549(6) 3.343(9) 3.657(9) ? K C1 ? 9_5555 3.552(6) 3.343(9) 3.657(9) ? K C1 ? 2_5645 4.876(7) 4.749(8) 4.952(8) ? K C1 ? 3_5655 3.604(8) 3.468(14) 3.742(14) ? K C1 ? 11_4555 3.559(6) 3.402(9) 3.862(9) ? K C1 ? 11_5555 3.562(6) 3.402(9) 3.862(9) ? K C1 ? 4_5655 4.194(5) 3.997(8) 4.400(8) ? K C2 ? ? 3.1010(17) 3.091(3) 3.108(3) ? K C2 ? 9_4555 3.233(3) 2.985(4) 3.500(4) ? K C2 ? 9_5555 3.240(3) 2.985(4) 3.500(4) ? K O1 ? 1_5655 2.5478(18) 2.387(3) 2.658(3) ? K O1 ? 9_4555 4.256(3) 4.181(3) 4.304(3) ? K O1 ? 9_5555 4.257(3) 4.181(3) 4.304(3) ? K O1 ? 2_5645 4.6593(17) 4.498(3) 4.878(3) ? K O2 ? 1_5655 4.2038(19) 4.016(2) 4.317(2) ? K O2 ? 9_4555 2.591(2) 2.422(3) 2.716(3) ? K O2 ? 9_5555 4.236(5) 4.136(5) 4.302(5) ? K O2 ? 2_5645 4.514(2) 4.272(3) 4.888(3) ? K O2 ? 3_5655 4.2021(19) 4.016(2) 4.317(2) ? K O2 ? 11_4555 4.235(5) 4.136(5) 4.302(5) ? K O2 ? 11_5555 2.588(2) 2.422(3) 2.716(3) ? K O2 ? 4_5655 4.516(2) 4.272(3) 4.888(3) ? K O3 ? ? 3.565(7) 3.526(9) 3.594(9) ? K O3 ? 9_4555 4.293(5) 4.220(6) 4.342(6) ? K O3 ? 9_5555 4.295(5) 4.220(6) 4.342(6) ? K O3 ? 2_5655 4.981(7) 4.974(8) 4.992(8) ? K O3 ? 10_4655 4.863(4) 4.788(5) 4.909(5) ? K O3 ? 10_5655 4.862(4) 4.788(5) 4.909(5) ? K O3 ? 4_5655 3.217(7) 3.125(12) 3.310(12) ? K O3 ? 12_4655 2.623(5) 2.536(6) 2.763(6) ? K O3 ? 12_5655 2.624(5) 2.536(6) 2.763(6) ? K O41 ? 1_4555 4.852(13) 4.717(14) 5.188(14) ? K O41 ? ? 2.266(13) 2.094(14) 2.452(14) ? K O41 ? 9_4555 2.895(13) 2.755(14) 3.200(14) ? K O41 ? 9_5555 4.195(12) 4.187(12) 4.211(12) ? K O41 ? 3_5555 5.110(12) 4.930(14) 5.587(14) ? K O41 ? 11_5555 5.100(12) 4.941(14) 5.363(14) ? K O41 ? 4_5655 4.016(13) 3.531(14) 4.240(14) ? K O41 ? 12_4655 2.615(12) 2.458(14) 2.726(14) ? K O41 ? 12_5655 3.964(13) 3.779(14) 4.135(14) ? K O41 ? 5_5655 4.007(13) 3.531(14) 4.240(14) ? K O41 ? 13_4655 3.964(13) 3.779(14) 4.135(14) ? K O41 ? 13_5655 2.619(12) 2.458(14) 2.726(14) ? K O41 ? 6_5555 5.103(12) 4.930(14) 5.587(14) ? K O41 ? 14_4555 5.104(12) 4.941(14) 5.363(14) ? K O41 ? 8_5555 2.253(13) 2.094(14) 2.452(14) ? K O41 ? 8_6555 4.852(13) 4.717(14) 5.188(14) ? K O41 ? 16_4555 4.195(12) 4.187(12) 4.211(12) ? K O41 ? 16_5555 2.891(13) 2.755(14) 3.200(14) ? K O42 ? ? 4.081(6) 4.026(7) 4.161(7) ? K O42 ? 1_5655 4.961(6) 4.834(7) 5.089(7) ? K O42 ? 9_4555 2.206(7) 2.197(7) 2.211(7) ? K O42 ? 9_5555 3.530(8) 2.698(9) 4.248(9) ? K O42 ? 11_5555 5.129(8) 4.967(9) 5.468(9) ? K O42 ? 4_4655 4.954(8) 4.748(9) 5.470(9) ? K O42 ? 4_5655 2.653(7) 2.312(8) 3.324(8) ? K O42 ? 12_4655 3.480(7) 2.723(8) 4.192(8) ? K O42 ? 12_5655 4.217(8) 4.101(8) 4.287(8) ? K O42 ? 5_5655 2.639(7) 2.293(8) 3.324(8) ? K O42 ? 5_6655 4.958(8) 4.748(9) 5.470(9) ? K O42 ? 13_4655 4.217(8) 4.101(8) 4.287(8) ? K O42 ? 13_5655 3.480(7) 2.723(8) 4.192(8) ? K O42 ? 14_4555 5.129(8) 4.967(9) 5.468(9) ? K O42 ? 8_5555 4.081(6) 4.026(7) 4.161(7) ? K O42 ? 8_5655 4.961(6) 4.834(7) 5.089(7) ? K O42 ? 16_4555 3.512(8) 2.698(9) 4.248(9) ? K O42 ? 16_5555 2.206(7) 2.197(7) 2.211(7) ? C1 C1 ? 3_5555 0.962(11) 0.962(11) 0.962(11) ? C1 C2 ? ? 4.301(9) 4.120(14) 4.474(14) ? C1 C2 ? 9_4455 4.071(6) 3.834(9) 4.234(9) ? C1 C2 ? 9_5455 4.074(6) 3.834(9) 4.234(9) ? C1 C2 ? 2_5655 4.604(8) 4.417(13) 4.806(13) ? C1 C2 ? 10_4555 4.478(6) 4.308(8) 4.717(8) ? C1 C2 ? 10_5555 4.475(6) 4.308(8) 4.717(8) ? C1 O1 ? ? 1.300(10) 1.275(17) 1.359(17) ? C1 O1 ? 9_4555 4.033(9) 4.015(14) 4.074(14) ? C1 O1 ? 9_5555 4.033(9) 4.015(14) 4.074(14) ? C1 O2 ? 1_4555 4.036(7) 4.020(7) 4.064(7) ? C1 O2 ? ? 1.314(6) 1.278(9) 1.388(9) ? C1 O2 ? 9_4455 4.025(10) 4.009(16) 4.082(16) ? C1 O2 ? 3_5555 1.313(6) 1.278(9) 1.388(9) ? C1 O2 ? 3_6555 4.036(7) 4.020(7) 4.064(7) ? C1 O2 ? 11_5455 4.023(10) 4.009(16) 4.082(16) ? C1 O3 ? 9_4455 4.981(6) 4.865(8) 5.069(8) ? C1 O3 ? 9_5455 4.978(6) 4.865(8) 5.069(8) ? C1 O3 ? 2_5655 3.497(10) 3.276(17) 3.705(17) ? C1 O3 ? 10_4555 3.687(8) 3.519(10) 3.898(10) ? C1 O3 ? 10_5555 3.694(8) 3.519(10) 3.898(10) ? C1 O3 ? 4_5655 3.162(19) 3.162(19) 3.162(19) ? C1 O3 ? 12_4555 3.468(9) 3.379(11) 3.604(11) ? C1 O3 ? 12_5555 3.473(9) 3.379(11) 3.604(11) ? C1 O41 ? ? 4.357(16) 4.25(2) 4.49(2) ? C1 O41 ? 9_4455 3.068(14) 2.912(14) 3.204(14) ? C1 O41 ? 9_5455 4.206(14) 3.985(15) 4.430(15) ? C1 O41 ? 2_5655 4.952(14) 4.638(17) 5.145(17) ? C1 O41 ? 10_5555 4.615(14) 4.448(15) 4.750(15) ? C1 O41 ? 11_5455 3.355(14) 3.237(15) 3.679(15) ? C1 O41 ? 4_5655 4.103(17) 4.103(17) 4.103(17) ? C1 O41 ? 12_4555 4.345(15) 3.919(15) 4.679(15) ? C1 O41 ? 5_5655 4.103(17) 4.103(17) 4.103(17) ? C1 O41 ? 13_5555 4.366(15) 3.919(15) 4.679(15) ? C1 O41 ? 14_4455 3.371(14) 3.237(15) 3.679(15) ? C1 O41 ? 7_5655 4.953(14) 4.638(17) 5.145(17) ? C1 O41 ? 15_4555 4.593(14) 4.448(15) 4.750(15) ? C1 O41 ? 8_5555 4.362(16) 4.25(2) 4.49(2) ? C1 O41 ? 16_4455 4.206(14) 3.985(15) 4.430(15) ? C1 O41 ? 16_5455 3.045(14) 2.912(14) 3.204(14) ? C1 O42 ? ? 3.447(11) 3.033(14) 4.080(14) ? C1 O42 ? 9_4455 3.911(9) 3.119(12) 4.526(12) ? C1 O42 ? 9_5455 4.632(11) 4.610(12) 4.681(12) ? C1 O42 ? 10_5555 4.277(9) 4.171(11) 4.497(11) ? C1 O42 ? 3_5555 3.835(13) 3.835(13) 3.835(13) ? C1 O42 ? 11_4455 4.938(10) 4.595(12) 5.136(12) ? C1 O42 ? 12_5555 4.373(9) 4.127(10) 4.684(10) ? C1 O42 ? 13_4555 4.388(9) 4.127(10) 4.684(10) ? C1 O42 ? 14_5455 4.928(10) 4.595(12) 5.136(12) ? C1 O42 ? 15_4555 4.277(9) 4.171(11) 4.497(11) ? C1 O42 ? 8_5555 3.447(11) 3.033(14) 4.080(14) ? C1 O42 ? 16_4455 4.635(11) 4.610(12) 4.681(12) ? C1 O42 ? 16_5455 3.911(9) 3.119(12) 4.526(12) ? C2 O1 ? 9_4555 4.072(3) 3.878(3) 4.266(3) ? C2 O1 ? 9_5555 4.069(3) 3.878(3) 4.266(3) ? C2 O1 ? 10_4545 4.069(3) 3.878(3) 4.266(3) ? C2 O1 ? 10_5545 4.072(3) 3.878(3) 4.266(3) ? C2 O2 ? ? 4.174(3) 3.993(4) 4.359(4) ? C2 O2 ? 9_4555 3.997(3) 3.719(3) 4.276(3) ? C2 O2 ? 2_5645 4.174(3) 3.993(4) 4.359(4) ? C2 O2 ? 10_5545 3.997(3) 3.719(3) 4.276(3) ? C2 O2 ? 3_5555 4.174(3) 3.993(4) 4.359(4) ? C2 O2 ? 11_5555 3.992(3) 3.719(3) 4.276(3) ? C2 O2 ? 4_5655 4.174(3) 3.993(4) 4.359(4) ? C2 O2 ? 12_4555 3.992(3) 3.719(3) 4.276(3) ? C2 O3 ? ? 1.278(4) 1.263(5) 1.301(5) ? C2 O3 ? 9_4455 4.914(7) 4.839(10) 5.082(10) ? C2 O3 ? 9_5455 4.914(7) 4.839(10) 5.082(10) ? C2 O3 ? 4_5655 1.278(4) 1.263(5) 1.301(5) ? C2 O3 ? 12_4655 4.914(7) 4.839(10) 5.082(10) ? C2 O3 ? 12_5655 4.914(7) 4.839(10) 5.082(10) ? C2 O41 ? 1_4555 4.285(14) 4.167(15) 4.566(15) ? C2 O41 ? ? 1.250(13) 0.979(13) 1.417(13) ? C2 O41 ? 9_4455 4.273(13) 4.061(14) 4.512(14) ? C2 O41 ? 9_4555 5.231(13) 4.882(14) 5.620(14) ? C2 O41 ? 9_5455 5.231(13) 4.833(14) 5.442(14) ? C2 O41 ? 4_4655 4.285(14) 4.167(15) 4.566(15) ? C2 O41 ? 4_5655 1.249(13) 0.979(13) 1.417(13) ? C2 O41 ? 12_4555 5.223(13) 4.882(14) 5.620(14) ? C2 O41 ? 12_4655 4.278(13) 4.061(14) 4.512(14) ? C2 O41 ? 12_5655 5.231(13) 4.833(14) 5.442(14) ? C2 O41 ? 5_5655 1.250(13) 0.979(13) 1.417(13) ? C2 O41 ? 5_6655 4.285(14) 4.167(15) 4.566(15) ? C2 O41 ? 13_4655 5.231(13) 4.833(14) 5.442(14) ? C2 O41 ? 13_5555 5.231(13) 4.882(14) 5.620(14) ? C2 O41 ? 13_5655 4.273(13) 4.061(14) 4.512(14) ? C2 O41 ? 8_5555 1.249(13) 0.979(13) 1.417(13) ? C2 O41 ? 8_6555 4.285(14) 4.167(15) 4.566(15) ? C2 O41 ? 16_4455 5.231(13) 4.833(14) 5.442(14) ? C2 O41 ? 16_5455 4.278(13) 4.061(14) 4.512(14) ? C2 O41 ? 16_5555 5.223(13) 4.882(14) 5.620(14) ? C2 O42 ? 1_4555 4.570(9) 3.873(9) 5.321(9) ? C2 O42 ? ? 1.259(7) 1.203(7) 1.371(7) ? C2 O42 ? 9_4455 5.644(7) 4.882(7) 6.208(7) ? C2 O42 ? 9_4555 4.061(7) 3.891(7) 4.337(7) ? C2 O42 ? 9_5555 4.707(7) 3.992(8) 5.535(8) ? C2 O42 ? 4_4655 4.571(9) 3.873(9) 5.321(9) ? C2 O42 ? 4_5655 1.258(7) 1.203(7) 1.371(7) ? C2 O42 ? 12_4555 4.061(7) 3.891(7) 4.337(7) ? C2 O42 ? 12_4655 5.644(7) 4.882(7) 6.208(7) ? C2 O42 ? 12_5555 4.689(7) 3.992(8) 5.535(8) ? C2 O42 ? 5_5655 1.259(7) 1.203(7) 1.371(7) ? C2 O42 ? 5_6655 4.570(9) 3.873(9) 5.321(9) ? C2 O42 ? 13_4555 4.707(7) 3.992(8) 5.535(8) ? C2 O42 ? 13_5555 4.061(7) 3.891(7) 4.337(7) ? C2 O42 ? 13_5655 5.644(7) 4.882(7) 6.208(7) ? C2 O42 ? 8_5555 1.259(7) 1.203(7) 1.371(7) ? C2 O42 ? 8_6555 4.571(9) 3.873(9) 5.321(9) ? C2 O42 ? 16_4555 4.689(7) 3.992(8) 5.535(8) ? C2 O42 ? 16_5455 5.644(7) 4.882(7) 6.208(7) ? C2 O42 ? 16_5555 4.061(7) 3.891(7) 4.337(7) ? O1 O2 ? 1_4555 4.414(5) 4.394(5) 4.435(5) ? O1 O2 ? ? 2.222(2) 2.220(2) 2.223(2) ? O1 O2 ? 9_4455 2.863(2) 2.851(2) 2.875(2) ? O1 O2 ? 9_5455 4.410(4) 4.402(4) 4.418(4) ? O1 O2 ? 3_5555 2.222(2) 2.220(2) 2.223(2) ? O1 O2 ? 3_6555 4.414(5) 4.394(5) 4.435(5) ? O1 O2 ? 11_4455 4.410(4) 4.402(4) 4.418(4) ? O1 O2 ? 11_5455 2.863(2) 2.851(2) 2.875(2) ? O1 O3 ? 9_4455 5.112(4) 4.819(5) 5.416(5) ? O1 O3 ? 9_5455 5.114(4) 4.819(5) 5.416(5) ? O1 O3 ? 2_5655 4.495(7) 4.445(11) 4.530(11) ? O1 O3 ? 10_4555 3.227(4) 3.189(5) 3.271(5) ? O1 O3 ? 10_5555 3.227(4) 3.189(5) 3.271(5) ? O1 O3 ? 11_4455 5.114(4) 4.819(5) 5.416(5) ? O1 O3 ? 11_5455 5.112(4) 4.819(5) 5.416(5) ? O1 O3 ? 4_5655 4.495(7) 4.445(11) 4.530(11) ? O1 O3 ? 12_4555 3.227(4) 3.189(5) 3.271(5) ? O1 O3 ? 12_5555 3.227(4) 3.189(5) 3.271(5) ? O1 O41 ? 1_5455 4.645(13) 4.409(14) 5.076(14) ? O1 O41 ? 9_4455 3.181(12) 2.957(14) 3.472(14) ? O1 O41 ? 9_5455 4.156(13) 3.975(14) 4.487(14) ? O1 O41 ? 10_4555 5.296(13) 4.896(14) 5.536(14) ? O1 O41 ? 10_5555 4.126(12) 3.859(14) 4.262(14) ? O1 O41 ? 3_5455 4.645(13) 4.409(14) 5.076(14) ? O1 O41 ? 11_4455 4.156(13) 3.975(14) 4.487(14) ? O1 O41 ? 11_5455 3.181(12) 2.957(14) 3.472(14) ? O1 O41 ? 12_4555 4.126(12) 3.859(14) 4.262(14) ? O1 O41 ? 12_5555 5.296(13) 4.896(14) 5.536(14) ? O1 O41 ? 13_4555 5.296(13) 4.896(14) 5.536(14) ? O1 O41 ? 13_5555 4.130(12) 3.859(14) 4.262(14) ? O1 O41 ? 6_5455 4.636(13) 4.409(14) 5.076(14) ? O1 O41 ? 14_4455 3.180(12) 2.957(14) 3.472(14) ? O1 O41 ? 14_5455 4.156(13) 3.975(14) 4.487(14) ? O1 O41 ? 15_4555 4.130(12) 3.859(14) 4.262(14) ? O1 O41 ? 15_5555 5.296(13) 4.896(14) 5.536(14) ? O1 O41 ? 8_5455 4.636(13) 4.409(14) 5.076(14) ? O1 O41 ? 16_4455 4.156(13) 3.975(14) 4.487(14) ? O1 O41 ? 16_5455 3.180(12) 2.957(14) 3.472(14) ? O1 O42 ? ? 4.457(7) 4.255(8) 4.964(8) ? O1 O42 ? 9_4455 3.388(8) 2.997(8) 3.893(8) ? O1 O42 ? 9_5455 4.392(8) 4.113(9) 4.601(9) ? O1 O42 ? 2_5555 5.175(8) 4.744(8) 5.791(8) ? O1 O42 ? 10_4555 4.732(8) 4.229(9) 5.233(9) ? O1 O42 ? 10_5555 4.333(8) 3.928(9) 4.741(9) ? O1 O42 ? 3_5555 4.457(7) 4.255(8) 4.964(8) ? O1 O42 ? 11_4455 4.392(8) 4.113(9) 4.601(9) ? O1 O42 ? 11_5455 3.388(8) 2.997(8) 3.893(8) ? O1 O42 ? 4_5555 5.192(8) 4.780(8) 5.791(8) ? O1 O42 ? 12_4555 4.333(8) 3.928(9) 4.741(9) ? O1 O42 ? 12_5555 4.732(8) 4.229(9) 5.233(9) ? O1 O42 ? 5_5555 5.175(8) 4.744(8) 5.791(8) ? O1 O42 ? 13_4555 4.743(8) 4.229(9) 5.233(9) ? O1 O42 ? 13_5555 4.333(8) 3.928(9) 4.741(9) ? O1 O42 ? 6_5555 4.465(7) 4.263(8) 4.964(8) ? O1 O42 ? 14_4455 3.388(8) 2.997(8) 3.893(8) ? O1 O42 ? 14_5455 4.387(8) 4.113(9) 4.601(9) ? O1 O42 ? 7_5555 5.175(8) 4.744(8) 5.791(8) ? O1 O42 ? 15_4555 4.333(8) 3.928(9) 4.741(9) ? O1 O42 ? 15_5555 4.743(8) 4.229(9) 5.233(9) ? O1 O42 ? 8_5555 4.457(7) 4.255(8) 4.964(8) ? O1 O42 ? 16_4455 4.387(8) 4.113(9) 4.601(9) ? O1 O42 ? 16_5455 3.388(8) 2.997(8) 3.893(8) ? O2 O2 ? 3_5555 2.221(4) 2.221(4) 2.221(4) ? O2 O2 ? 3_6555 2.883(4) 2.841(4) 2.925(4) ? O2 O2 ? 11_5455 4.4156(18) 4.4059(18) 4.4251(18) ? O2 O2 ? 11_5555 4.4156(18) 4.4059(18) 4.4251(18) ? O2 O3 ? 9_5455 4.878(4) 4.568(6) 5.304(6) ? O2 O3 ? 2_5655 3.171(6) 3.047(9) 3.217(9) ? O2 O3 ? 2_6655 4.786(6) 4.695(7) 4.939(7) ? O2 O3 ? 10_4555 4.756(6) 4.691(7) 4.807(7) ? O2 O3 ? 10_5555 3.376(6) 3.173(9) 3.492(9) ? O2 O3 ? 11_5455 4.876(4) 4.568(6) 5.304(6) ? O2 O3 ? 4_5655 3.173(6) 3.047(9) 3.217(9) ? O2 O3 ? 4_6655 4.786(6) 4.695(7) 4.939(7) ? O2 O3 ? 12_4555 4.757(6) 4.691(7) 4.807(7) ? O2 O3 ? 12_5555 3.376(6) 3.173(9) 3.492(9) ? O2 O41 ? ? 3.783(13) 3.591(14) 4.193(14) ? O2 O41 ? 9_4455 4.142(13) 3.954(14) 4.328(14) ? O2 O41 ? 9_5455 3.517(13) 3.187(14) 4.064(14) ? O2 O41 ? 2_5655 4.901(13) 4.518(14) 5.157(14) ? O2 O41 ? 2_6655 5.062(13) 4.914(14) 5.154(14) ? O2 O41 ? 10_5555 4.470(13) 4.164(14) 4.614(14) ? O2 O41 ? 3_5555 4.248(13) 4.138(14) 4.494(14) ? O2 O41 ? 11_4455 5.242(14) 4.912(15) 5.644(15) ? O2 O41 ? 11_5455 3.099(13) 2.917(14) 3.372(14) ? O2 O41 ? 4_5655 4.496(13) 4.192(14) 4.717(14) ? O2 O41 ? 12_4555 5.228(13) 4.949(14) 5.398(14) ? O2 O41 ? 12_5555 5.309(13) 4.733(14) 5.568(14) ? O2 O41 ? 5_5655 4.916(13) 4.518(14) 5.157(14) ? O2 O41 ? 5_6655 5.062(13) 4.914(14) 5.154(14) ? O2 O41 ? 13_5555 4.474(13) 4.164(14) 4.614(14) ? O2 O41 ? 6_5555 3.799(13) 3.591(14) 4.193(14) ? O2 O41 ? 14_4455 4.142(13) 3.954(14) 4.328(14) ? O2 O41 ? 14_5455 3.517(13) 3.187(14) 4.064(14) ? O2 O41 ? 7_5655 4.509(13) 4.192(14) 4.717(14) ? O2 O41 ? 15_4555 5.234(13) 4.949(14) 5.398(14) ? O2 O41 ? 15_5555 5.309(13) 4.733(14) 5.568(14) ? O2 O41 ? 8_5555 4.257(13) 4.138(14) 4.494(14) ? O2 O41 ? 16_4455 5.242(14) 4.912(15) 5.644(15) ? O2 O41 ? 16_5455 3.102(13) 2.917(14) 3.372(14) ? O2 O42 ? ? 3.114(8) 2.974(8) 3.346(8) ? O2 O42 ? 9_4455 4.856(8) 4.218(8) 5.481(8) ? O2 O42 ? 9_5455 4.583(7) 4.345(8) 4.693(8) ? O2 O42 ? 10_4555 5.511(8) 4.776(9) 6.296(9) ? O2 O42 ? 10_5555 4.115(8) 4.061(9) 4.223(9) ? O2 O42 ? 3_5555 3.508(8) 3.265(8) 3.997(8) ? O2 O42 ? 3_6555 4.695(8) 4.582(8) 4.981(8) ? O2 O42 ? 11_5455 3.882(7) 3.447(8) 4.290(8) ? O2 O42 ? 4_5655 5.095(8) 4.822(8) 5.229(8) ? O2 O42 ? 12_4555 5.039(8) 4.744(9) 5.435(9) ? O2 O42 ? 12_5555 4.093(8) 3.493(9) 4.823(9) ? O2 O42 ? 13_4555 5.528(9) 4.776(9) 6.296(9) ? O2 O42 ? 13_5555 4.115(8) 4.061(9) 4.223(9) ? O2 O42 ? 6_5555 3.104(8) 2.974(8) 3.315(8) ? O2 O42 ? 14_4455 4.856(8) 4.218(8) 5.481(8) ? O2 O42 ? 14_5455 4.588(7) 4.345(8) 4.693(8) ? O2 O42 ? 7_5655 5.101(8) 4.822(8) 5.248(8) ? O2 O42 ? 15_4555 5.039(8) 4.744(9) 5.435(9) ? O2 O42 ? 15_5555 4.108(8) 3.493(9) 4.823(9) ? O2 O42 ? 8_5555 3.508(8) 3.265(8) 3.997(8) ? O2 O42 ? 8_6555 4.692(8) 4.582(8) 4.981(8) ? O2 O42 ? 16_5455 3.882(7) 3.447(8) 4.290(8) ? O3 O3 ? 1_4555 4.800(7) 4.800(7) 4.800(7) ? O3 O3 ? 1_6555 4.800(7) 4.800(7) 4.800(7) ? O3 O3 ? 9_4455 5.005(9) 4.873(11) 5.144(11) ? O3 O3 ? 9_4555 5.012(9) 4.873(11) 5.144(11) ? O3 O3 ? 9_5455 5.001(9) 4.873(11) 5.144(11) ? O3 O3 ? 9_5555 5.015(9) 4.873(11) 5.144(11) ? O3 O3 ? 3_5545 3.879(6) 3.879(6) 3.879(6) ? O3 O3 ? 4_5655 2.603(7) 2.603(7) 2.603(7) ? O3 O41 ? ? 2.173(13) 1.822(14) 2.379(14) ? O3 O41 ? 9_4455 4.943(15) 4.920(16) 4.979(16) ? O3 O41 ? 9_4555 4.867(15) 4.771(16) 4.966(16) ? O3 O41 ? 2_5645 4.625(13) 4.446(14) 4.940(14) ? O3 O41 ? 4_4655 4.372(14) 4.244(15) 4.573(15) ? O3 O41 ? 4_5655 1.366(16) 1.366(16) 1.366(16) ? O3 O41 ? 12_4655 3.955(15) 3.733(16) 4.235(16) ? O3 O41 ? 5_5655 1.366(16) 1.366(16) 1.366(16) ? O3 O41 ? 5_6655 4.372(14) 4.244(15) 4.573(15) ? O3 O41 ? 13_5655 3.941(15) 3.733(16) 4.235(16) ? O3 O41 ? 7_5645 4.623(13) 4.446(14) 4.940(14) ? O3 O41 ? 8_5555 2.172(13) 1.822(14) 2.379(14) ? O3 O41 ? 16_5455 4.940(15) 4.920(16) 4.979(16) ? O3 O41 ? 16_5555 4.882(15) 4.771(16) 4.966(16) ? O3 O42 ? 1_4555 5.164(9) 4.788(9) 5.548(9) ? O3 O42 ? ? 2.206(9) 2.156(11) 2.261(11) ? O3 O42 ? 9_4555 4.034(9) 3.857(12) 4.309(12) ? O3 O42 ? 2_5645 4.804(9) 4.752(9) 4.889(9) ? O3 O42 ? 4_4655 4.427(9) 4.033(9) 4.794(9) ? O3 O42 ? 12_5555 4.937(9) 4.475(12) 5.542(12) ? O3 O42 ? 5_5655 1.311(11) 1.311(11) 1.311(11) ? O3 O42 ? 5_6655 4.400(9) 4.033(9) 4.794(9) ? O3 O42 ? 13_4555 4.966(10) 4.475(12) 5.542(12) ? O3 O42 ? 7_5645 4.804(9) 4.752(9) 4.889(9) ? O3 O42 ? 8_5555 2.206(9) 2.156(11) 2.261(11) ? O3 O42 ? 8_6555 5.135(9) 4.788(9) 5.548(9) ? O3 O42 ? 16_5555 4.034(9) 3.857(12) 4.309(12) ? O41 O41 ? 9_4555 4.521(18) 4.468(18) 4.580(18) ? O41 O41 ? 9_5455 4.529(17) 4.483(18) 4.577(18) ? O41 O41 ? 5_5655 2.474(18) 2.474(18) 2.474(18) ? O41 O41 ? 5_6655 3.429(17) 3.426(17) 3.430(17) ? O41 O41 ? 13_5655 3.650(18) 3.562(19) 3.727(19) ? O41 O42 ? 9_4555 4.168(14) 4.029(15) 4.394(15) ? O41 O42 ? 4_6655 5.188(15) 4.980(16) 5.430(16) ? O41 O42 ? 12_5555 4.636(15) 3.891(15) 5.543(15) ? O41 O42 ? 5_6655 3.567(16) 3.155(16) 4.004(16) ? O41 O42 ? 8_5555 2.141(14) 2.067(15) 2.239(15) ? O41 O42 ? 16_5555 3.387(13) 3.361(13) 3.402(13) ? O42 O42 ? 4_4655 4.833(11) 4.747(11) 4.942(11) ? O42 O42 ? 4_6655 4.829(11) 4.740(11) 4.933(11) ? O42 O42 ? 5_5655 2.559(9) 2.559(9) 2.559(9) ? O42 O42 ? 13_4555 4.195(10) 4.149(10) 4.258(10) ? O42 O42 ? 8_5555 2.457(10) 2.457(10) 2.457(10) ? O42 O42 ? 8_6555 4.625(11) 4.623(11) 4.627(11) ? O42 O42 ? 16_5455 4.521(10) 3.714(10) 5.357(10) ? O42 O42 ? 16_5555 4.509(10) 3.708(10) 5.350(10) ?