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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## #======================================================================= data_I #======================================================================= _audit_creation_method ; Jana2000 Version : 29/06/2005 STOE X-RED enCIFer 1.1 ; _audit_creation_date 2005-07-09 _audit_contact_author_name 'Kruger, Hannes' _audit_contact_author_address ;Institut fur Mineralogie und Petrographie Leopold-Franzens-Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _audit_contact_author_email Hannes.Krueger@uibk.ac.at _audit_contact_author_fax '+43 512 507 2926' _audit_contact_author_phone '+43 512 507 5502' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2005-06-02 _journal_date_to_coeditor ? _journal_date_from_coeditor 2005-08-18 _journal_date_accepted 2005-08-18 _journal_date_printers_first 2005-09-23 _journal_date_printers_final ? _journal_date_proofs_out 2005-09-26 _journal_date_proofs_in 2005-10-10 _journal_coeditor_name ? _journal_coeditor_code SN5023 _journal_coeditor_notes ; ? ; _journal_techeditor_code B052648 _journal_paper_category FA _journal_techeditor_notes ; ? ; _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_issue 06 _journal_page_first 656 _journal_page_last 662 _journal_paper_doi https://doi.org/10.1107/S0108768105026480 _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_requested_journal 'Acta Crystallogr.,Sect.B:Struct.Sci.' _publ_contact_author_name 'Kruger, Hannes' _publ_contact_author_address ;Institut fur Mineralogie und Petrographie Leopold-Franzens-Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; _publ_contact_author_email Hannes.Krueger@uibk.ac.at _publ_contact_author_phone '+43 512 507 5502' _publ_contact_author_fax '+43 512 507 2926' loop_ _publ_author_name _publ_author_address 'Kruger, Hannes' ;Institut fur Mineralogie und Petrographie Leopold-Franzens-Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; 'Kahlenberg, Volker' ;Institut fur Mineralogie und Petrographie Leopold-Franzens-Universitat Innsbruck Innrain 52 A-6020 Innsbruck Austria ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Incommensurately modulated ordering of tetrahedral chains in Ca~2~Fe~2~O~5~ at elevated temperatures ; _publ_section_title_footnote ; ? ; #======================================================================= # 4. TEXT _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. Stoe & Cie (1998). X-RED. Stoe & Cie, Darmstadt, Germany. ; # 5. CHEMICAL DATA _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ca2 Fe2 O5' _chemical_formula_weight 271.8 _chemical_melting_point ? _chemical_compound_source ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Imma(00\g)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,1/2+x4 3 x1,1/2-x2,x3,x4 4 -x1,1/2-x2,x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 x1,-x2,-x3,1/2-x4 7 -x1,1/2+x2,-x3,-x4 8 x1,1/2+x2,-x3,1/2-x4 9 1/2+x1,1/2+x2,1/2+x3,x4 10 1/2-x1,1/2+x2,1/2+x3,1/2+x4 11 1/2+x1,-x2,1/2+x3,x4 12 1/2-x1,-x2,1/2+x3,1/2+x4 13 1/2-x1,1/2-x2,1/2-x3,-x4 14 1/2+x1,1/2-x2,1/2-x3,1/2-x4 15 1/2-x1,x2,1/2-x3,-x4 16 1/2+x1,x2,1/2-x3,1/2-x4 _cell_length_a 5.4931(12) _cell_length_b 15.038(3) _cell_length_c 5.6511(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 466.79(17) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.588(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2473 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 29.54 _cell_measurement_temperature 1100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.8670 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 528 _exptl_absorpt_coefficient_mu 8.331 _exptl_crystal_description plate _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_size_rad ? _exptl_crystal_colour reddish-brown _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'STOE X-RED' _exptl_absorpt_correction_T_min 0.3086 _exptl_absorpt_correction_T_max 0.6093 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -1 0 0.0440 0 1 0 0.0140 4 1 4 0.0690 1 5 1 0.0410 2 -7 3 0.0720 -1 0 1 0.0640 1 0 -1 0.0990 -6 -1 -5 0.0860 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type 'STOE' _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole' _diffrn_ambient_temperature 1100 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 120 frames, detector distance = 100 mm ; _diffrn_reflns_number 6040 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 29.31 _diffrn_reflns_theta_full 29.31 _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0586 _diffrn_reflns_av_unetI/netI 0.0112 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 934 _reflns_number_gt 759 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_gt 0.0535 _refine_ls_R_factor_all 0.0667 _refine_ls_wR_factor_ref 0.0550 _refine_ls_goodness_of_fit_ref 2.91 _refine_ls_goodness_of_fit_gt 3.15 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 934 _refine_ls_number_parameters 43 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 1.29 _refine_diff_density_min -1.96 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.226 0.306 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Fe1 Fe 0 0 0.5 Uani 0.0218(2) 4 1 d . . . Fe2 Fe 0.94636(15) 0.25 0.56859(18) Uani 0.0203(2) 8 1 d . . . Ca1 Ca 0 0.10808(7) 0.02377(19) Uani 0.0304(3) 8 1 d . . . O1 O 0.75 0.0131(2) 0.75 Uani 0.0259(9) 8 1 d . . . O2 O 0 0.1413(2) 0.4317(7) Uani 0.0370(11) 8 1 d . . . O3 O 0.4021(7) 0.25 0.6255(9) Uani 0.0265(14) 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 Fe1 Fe 0.0133(3) 0.0378(5) 0.0142(4) 0 0 -0.0010(4) Fe2 Fe 0.0234(4) 0.0163(4) 0.0213(5) 0 -0.0001(3) 0 Ca1 Ca 0.0395(5) 0.0233(4) 0.0284(5) 0 0 0.0008(4) O1 O 0.0178(12) 0.0364(17) 0.0236(16) 0 0.0094(12) 0 O2 O 0.052(2) 0.0231(16) 0.036(2) 0 0 -0.0070(16) O3 O 0.0187(19) 0.031(3) 0.030(3) 0 -0.0051(17) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.58800 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Fe2 0.6451 0.5 O3 0.178(3) 0.5 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 Fe1x1 Fe1 x 1 Fe1y1 Fe1 y 1 Fe1z1 Fe1 z 1 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 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 Fe1x1 0 0.00333(17) Fe1y1 0 0 Fe1z1 0 0 Ca1x1 -0.0115(2) 0.0088(2) Ca1y1 0 0 Ca1z1 0 0 O1x1 0 0.0039(6) O1y1 -0.0015(3) 0 O1z1 0 0.0023(9) O2x1 -0.0191(9) -0.0039(9) O2y1 0 0 O2z1 0 0 #======================================================================= # 10. MOLECULAR GEOMETRY 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_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Fe1 O1 . 1_455 1.980(2) 1.9676(8) 1.9927(8) yes Fe1 O1 . 5_656 1.980(2) 1.9676(7) 1.9927(8) yes Fe1 O1 . 2_655 1.980(2) 1.9676(8) 1.9927(8) yes Fe1 O1 . 6_456 1.980(2) 1.9676(7) 1.9927(8) yes Fe1 O2 . . 2.162(4) 2.160(4) 2.163(4) yes Fe1 O2 . 5_556 2.162(4) 2.160(4) 2.163(4) yes Fe2 O2 . 1_655 1.844(4) 1.828(4) 1.852(4) yes Fe2 O2 . 3_655 1.844(4) 1.828(4) 1.852(4) yes Fe2 O3 . 13_656 1.918(5) 1.918(5) 1.918(5) yes Fe2 O3 . 2_655 1.941(4) 1.941(4) 1.941(4) yes Fe2 O3 . 14_556 1.745(5) 1.745(5) 1.745(5) yes Ca1 O1 . 1_454 2.514(4) 2.486(3) 2.543(3) yes Ca1 O1 . 5_656 2.616(4) 2.581(4) 2.652(3) yes Ca1 O1 . 2_654 2.514(4) 2.486(3) 2.543(3) yes Ca1 O1 . 6_456 2.616(4) 2.581(4) 2.652(3) yes Ca1 O2 . . 2.360(4) 2.359(4) 2.360(4) yes Ca1 O2 . 15_455 2.802(5) 2.622(5) 2.984(5) yes Ca1 O2 . 15_555 2.805(5) 2.622(5) 2.984(5) yes Ca1 O3 . 13_555 2.369(2) 2.356(2) 2.376(2) yes Ca1 O3 . 14_455 2.369(2) 2.356(2) 2.376(2) yes 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_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1 Fe1 O1 1_455 . 5_656 179.36(15) 178.99(17) 180 yes O1 Fe1 O1 1_455 . 2_655 87.83(14) 87.83(16) 87.83(12) yes O1 Fe1 O1 1_455 . 6_456 92.18(14) 91.98(14) 92.37(13) yes O1 Fe1 O2 1_455 . . 91.70(18) 89.57(16) 93.86(16) yes O1 Fe1 O2 1_455 . 5_556 88.28(18) 86.79(19) 89.78(19) yes O1 Fe1 O1 5_656 . 1_455 179.36(15) 178.99(16) 180 yes O1 Fe1 O1 5_656 . 2_655 92.17(14) 91.98(14) 92.37(14) yes O1 Fe1 O1 5_656 . 6_456 87.83(14) 87.83(16) 87.83(13) yes O1 Fe1 O2 5_656 . . 88.29(18) 86.79(19) 89.8(2) yes O1 Fe1 O2 5_656 . 5_556 91.73(18) 89.57(16) 93.85(16) yes O1 Fe1 O1 2_655 . 1_455 87.83(14) 87.83(16) 87.83(13) yes O1 Fe1 O1 2_655 . 5_656 92.17(14) 91.98(14) 92.37(13) yes O1 Fe1 O1 2_655 . 6_456 179.36(15) 178.99(17) 180 yes O1 Fe1 O2 2_655 . . 91.72(18) 89.57(16) 93.86(16) yes O1 Fe1 O2 2_655 . 5_556 88.30(18) 86.79(19) 89.78(19) yes O1 Fe1 O1 6_456 . 1_455 92.18(14) 91.98(14) 92.37(14) yes O1 Fe1 O1 6_456 . 5_656 87.83(14) 87.83(16) 87.83(12) yes O1 Fe1 O1 6_456 . 2_655 179.36(15) 178.99(16) 180 yes O1 Fe1 O2 6_456 . . 88.29(18) 86.79(19) 89.8(2) yes O1 Fe1 O2 6_456 . 5_556 91.69(18) 89.57(16) 93.85(16) yes O2 Fe1 O2 . . 5_556 177.79(19) 176.54(19) 179.9(2) yes O2 Fe1 O2 5_556 . . 177.79(19) 176.54(19) 179.91(19) yes O2 Fe2 O2 1_655 . 3_655 124.81(19) 123.86(19) 126.69(19) yes O2 Fe2 O3 1_655 . 13_656 107.01(15) 106.39(15) 108.33(15) yes O2 Fe2 O3 1_655 . 2_655 105.22(17) 102.57(17) 106.45(17) yes O2 Fe2 O3 1_655 . 14_556 116.08(13) 116.08(13) 116.08(13) yes O2 Fe2 O2 3_655 . 1_655 124.81(19) 123.86(19) 126.69(19) yes O2 Fe2 O3 3_655 . 13_656 107.01(15) 106.39(15) 108.33(15) yes O2 Fe2 O3 3_655 . 2_655 105.22(17) 102.57(17) 106.45(17) yes O2 Fe2 O3 3_655 . 14_556 116.08(13) 116.08(13) 116.08(13) yes O3 Fe2 O3 13_656 . 2_655 106.2(2) 106.2(2) 106.2(2) yes O3 Fe2 O3 2_655 . 13_656 106.2(2) 106.2(2) 106.2(2) yes O3 Fe2 O3 2_655 . 14_556 72.5(2) 72.5(2) 72.5(2) yes O3 Fe2 O3 14_556 . 2_655 72.5(2) 72.5(2) 72.5(2) yes O1 Ca1 O1 1_454 . 5_656 101.04(13) 100.21(12) 101.82(12) yes O1 Ca1 O1 1_454 . 2_654 66.21(11) 66.20(12) 66.23(10) yes O1 Ca1 O1 1_454 . 6_456 67.56(13) 66.32(14) 68.78(14) yes O1 Ca1 O2 1_454 . . 136.22(14) 134.78(13) 137.60(13) yes O1 Ca1 O2 1_454 . 15_455 67.79(11) 65.88(12) 69.73(13) yes O1 Ca1 O2 1_454 . 15_555 133.78(11) 131.88(13) 135.73(13) yes O1 Ca1 O3 1_454 . 13_555 115.21(15) 114.48(16) 115.52(15) yes O1 Ca1 O3 1_454 . 14_455 98.84(14) 98.29(13) 100.00(16) yes O1 Ca1 O1 5_656 . 1_454 101.04(12) 100.21(13) 101.82(13) yes O1 Ca1 O1 5_656 . 2_654 67.54(12) 66.32(11) 68.78(11) yes O1 Ca1 O1 5_656 . 6_456 63.33(10) 63.31(9) 63.35(10) yes O1 Ca1 O2 5_656 . . 70.73(13) 69.73(14) 71.74(14) yes O1 Ca1 O2 5_656 . 15_455 126.52(11) 124.57(9) 128.41(10) yes O1 Ca1 O2 5_656 . 15_555 64.28(11) 62.10(10) 66.55(11) yes O1 Ca1 O3 5_656 . 13_555 131.03(13) 129.75(13) 133.22(13) yes O1 Ca1 O3 5_656 . 14_455 159.76(13) 157.78(13) 160.89(14) yes O1 Ca1 O1 2_654 . 1_454 66.21(11) 66.20(12) 66.23(10) yes O1 Ca1 O1 2_654 . 5_656 67.54(13) 66.32(14) 68.78(14) yes O1 Ca1 O1 2_654 . 6_456 101.03(13) 100.21(12) 101.82(12) yes O1 Ca1 O2 2_654 . . 136.19(14) 134.78(13) 137.60(13) yes O1 Ca1 O2 2_654 . 15_455 133.81(11) 131.88(13) 135.73(13) yes O1 Ca1 O2 2_654 . 15_555 67.76(11) 65.88(12) 69.73(13) yes O1 Ca1 O3 2_654 . 13_555 98.84(14) 98.29(13) 100.00(16) yes O1 Ca1 O3 2_654 . 14_455 115.20(15) 114.48(16) 115.52(15) yes O1 Ca1 O1 6_456 . 1_454 67.56(12) 66.32(11) 68.78(11) yes O1 Ca1 O1 6_456 . 5_656 63.33(10) 63.31(10) 63.35(10) yes O1 Ca1 O1 6_456 . 2_654 101.03(12) 100.21(13) 101.82(13) yes O1 Ca1 O2 6_456 . . 70.74(13) 69.73(14) 71.74(14) yes O1 Ca1 O2 6_456 . 15_455 64.32(11) 62.10(10) 66.55(11) yes O1 Ca1 O2 6_456 . 15_555 126.49(11) 124.57(9) 128.41(10) yes O1 Ca1 O3 6_456 . 13_555 159.77(13) 157.78(13) 160.89(14) yes O1 Ca1 O3 6_456 . 14_455 131.04(13) 129.75(13) 133.22(13) yes O2 Ca1 O2 . . 15_455 82.78(15) 81.19(16) 84.39(15) yes O2 Ca1 O2 . . 15_555 82.77(15) 81.19(16) 84.39(15) yes O2 Ca1 O3 . . 13_555 99.03(15) 98.70(15) 99.44(15) yes O2 Ca1 O3 . . 14_455 99.04(15) 98.70(15) 99.44(15) yes O2 Ca1 O2 15_455 . . 82.78(15) 81.19(15) 84.39(15) yes O2 Ca1 O2 15_455 . 15_555 156.91(12) 156.86(12) 156.96(12) yes O2 Ca1 O3 15_455 . 13_555 96.23(13) 95.25(13) 96.70(13) yes O2 Ca1 O3 15_455 . 14_455 68.44(12) 67.93(12) 69.47(13) yes O2 Ca1 O2 15_555 . . 82.77(15) 81.19(15) 84.39(15) yes O2 Ca1 O2 15_555 . 15_455 156.91(12) 156.86(12) 156.96(12) yes O2 Ca1 O3 15_555 . 13_555 68.44(12) 67.93(12) 69.47(13) yes O2 Ca1 O3 15_555 . 14_455 96.23(13) 95.25(13) 96.70(13) yes