#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:21:39 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286867 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022902.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022902 loop_ _publ_author_name 'Comboni, Davide' 'Poreba, Tomasz' 'Pagliaro, Francesco' 'Battiston, Tommaso' 'Lotti, Paolo' 'Gatta, Giacomo Diego' 'Garbarino, Gaston' 'Hanfland, Michael' _publ_section_title ; Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite) ; _journal_coeditor_code DK5106 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 940 _journal_page_last 945 _journal_paper_doi 10.1107/S2052520621009768 _journal_volume 77 _journal_year 2021 _chemical_formula_structural 'Ca (B3 O3 (O H)5) (H2 O)' _chemical_formula_sum 'B3 Ca H7 O9' _chemical_formula_weight 223.6 _chemical_name_common meyerhofferite _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2021-04-028 _audit_creation_method ; 'Jana2006 Version : 14/01/2019' ; _cell_angle_alpha 89.972(3) _cell_angle_beta 103.300(10) _cell_angle_gamma 86.857(9) _cell_formula_units_Z 2 _cell_length_a 6.478(3) _cell_length_b 8.0733(2) _cell_length_c 6.3923(2) _cell_measurement_pressure 2950000 _cell_measurement_reflns_used 717 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.5700 _cell_measurement_theta_min 2.3760 _cell_volume 324.82(15) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_structure_refinement 'Jana2006 (Petricek et al., 2014)' _computing_structure_solution 'Olex2 (Dolomanov et al., 2009)' _diffrn_ambient_pressure 2950000 _diffrn_ambient_temperature 293(1) _diffrn_detector 'Eiger2 9M CdTe' _diffrn_measured_fraction_theta_full 0.29 _diffrn_measured_fraction_theta_max 0.17 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): RUN TYPE OF SCAN START(DEG) END(DEG) # FRAMES EXP(SEC) OMEGA(DEG) THETA(DEG) KAPPA(DEG) PHI(DEG) Run 1 Omega scan: (-32.000 - 32.000,128 frames, 0.200 sec, 0.500 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=199.206) 1 OMEGA -32.00000 32.00000 128 0.20000 n/a -0.01874 0.00000 0.00000 ; _diffrn_measurement_device ID15b _diffrn_measurement_device_type beamline _diffrn_measurement_method 'omega scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0651201000 _diffrn_orient_matrix_UB_12 0.0056134000 _diffrn_orient_matrix_UB_13 -0.0133765000 _diffrn_orient_matrix_UB_21 0.0039437000 _diffrn_orient_matrix_UB_22 0.0472252000 _diffrn_orient_matrix_UB_23 0.0238771000 _diffrn_orient_matrix_UB_31 -0.0004558000 _diffrn_orient_matrix_UB_32 0.0182731000 _diffrn_orient_matrix_UB_33 -0.0600799000 _diffrn_radiation_collimation '0.2 mm double pinhole' _diffrn_radiation_monochromator silicon _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41066 _diffrn_reflns_av_R_equivalents 0.0137 _diffrn_reflns_av_unetI/netI 0.0202 _diffrn_reflns_limit_h_max 2 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 717 _diffrn_reflns_theta_full 10.1 _diffrn_reflns_theta_max 19.57 _diffrn_reflns_theta_min 2.37 _diffrn_source 'ESRF: Synchrotron radiation' _diffrn_source_power '200 mA' _diffrn_source_type 'undulator, IVU20c' _diffrn_source_voltage 30keV _diffrn_standards_decay_% 0.5(1) _diffrn_standards_interval_count 15 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.2856 _exptl_crystal_description 'prismatic habit' _exptl_crystal_F_000 214 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.37 _refine_diff_density_min -0.28 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 3.48 _refine_ls_goodness_of_fit_ref 3.35 _refine_ls_hydrogen_treatment undef _refine_ls_number_constraints 0 _refine_ls_number_parameters 53 _refine_ls_number_reflns 489 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0483 _refine_ls_shift/su_max 0.0151 _refine_ls_shift/su_mean 0.0040 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0620 _refine_ls_wR_factor_ref 0.0626 _reflns_number_gt 449 _reflns_number_total 489 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dk5106sup1.cif _cod_data_source_block I_2.95GPa _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_formula_sum 'H7 B3 Ca1 O9' _cod_database_code 2022902 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 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 _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 0.0102(5) 0.37356(10) 0.24588(16) Uiso 0.0122(3) 2 1 d . . . B1 B 0.311(3) 0.8059(6) 0.4900(10) Uiso 0.0133(10) 2 1 d . . . B2 B 0.293(4) 0.6355(6) 0.1708(10) Uiso 0.0141(11) 2 1 d . . . B3 B 0.050(3) 0.2622(6) 0.7042(10) Uiso 0.0138(10) 2 1 d . . . O1 O 0.4136(18) 0.7400(4) 0.3379(6) Uiso 0.0165(7) 2 1 d . . . O2 O 0.4360(17) 0.8967(4) 0.6584(6) Uiso 0.0154(7) 2 1 d . . . O3 O 0.1090(19) 0.7867(4) 0.4906(6) Uiso 0.0138(7) 2 1 d . . . O4 O 0.3464(19) 0.4581(4) 0.2138(6) Uiso 0.0169(7) 2 1 d . . . O5 O 0.062(2) 0.6541(4) 0.1459(6) Uiso 0.0125(7) 2 1 d . . . O6 O 0.1767(18) 0.3842(4) 0.6242(6) Uiso 0.0137(7) 2 1 d . . . O7 O 0.1543(18) 0.0981(4) 0.2161(6) Uiso 0.0172(7) 2 1 d . . . O8 O 0.1706(18) 0.1186(4) 0.8111(6) Uiso 0.0166(7) 2 1 d . . . O9 O 0.3374(18) 0.6785(4) 0.9614(6) Uiso 0.0164(7) 2 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 ? ? ? ? ? ? ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B -0.0004 0.0002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.0949 0.1047 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0018 0.0018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? 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 _geom_angle_publ_flag B2 Ca B2 . . 2_565 102.0(3) ? B2 Ca B3 . . 2_566 52.3(5) ? B2 Ca O3 . . 2_566 146.2(2) ? B2 Ca O4 . . . 29.0(3) ? B2 Ca O5 . . . 29.2(5) ? B2 Ca O5 . . 2_565 83.8(3) ? B2 Ca O6 . . . 88.2(3) ? B2 Ca O6 . . 2_566 81.5(4) ? B2 Ca O7 . . . 113.4(4) ? B2 Ca O9 . . 2_566 127.8(3) ? B2 Ca B3 2_565 . 2_566 94.7(2) ? B2 Ca O3 2_565 . 2_566 110.3(4) ? B2 Ca O4 2_565 . . 112.2(4) ? B2 Ca O5 2_565 . . 85.6(2) ? B2 Ca O5 2_565 . 2_565 30.0(5) ? B2 Ca O6 2_565 . . 165.0(5) ? B2 Ca O6 2_565 . 2_566 94.3(3) ? B2 Ca O7 2_565 . . 93.6(2) ? B2 Ca O9 2_565 . 2_566 30.2(4) ? B3 Ca O3 2_566 . 2_566 113.4(3) ? B3 Ca O4 2_566 . . 79.8(4) ? B3 Ca O5 2_566 . . 29.5(4) ? B3 Ca O5 2_566 . 2_565 102.17(14) ? B3 Ca O6 2_566 . . 82.67(16) ? B3 Ca O6 2_566 . 2_566 29.7(4) ? B3 Ca O7 2_566 . . 164.8(5) ? B3 Ca O9 2_566 . 2_566 98.8(3) ? O3 Ca O4 2_566 . . 134.0(3) ? O3 Ca O5 2_566 . . 142.7(2) ? O3 Ca O5 2_566 . 2_565 129.8(3) ? O3 Ca O6 2_566 . . 58.3(3) ? O3 Ca O6 2_566 . 2_566 85.9(2) ? O3 Ca O7 2_566 . . 75.2(3) ? O3 Ca O9 2_566 . 2_566 81.4(3) ? O4 Ca O5 . . . 58.0(3) ? O4 Ca O5 . . 2_565 84.8(3) ? O4 Ca O6 . . . 82.0(3) ? O4 Ca O6 . . 2_566 107.3(3) ? O4 Ca O7 . . . 85.3(3) ? O4 Ca O9 . . 2_566 142.4(2) ? O5 Ca O5 . . 2_565 80.31(14) ? O5 Ca O6 . . . 98.67(16) ? O5 Ca O6 . . 2_566 58.6(3) ? O5 Ca O7 . . . 139.3(4) ? O5 Ca O9 . . 2_566 103.8(3) ? O5 Ca O6 2_565 . . 164.9(4) ? O5 Ca O6 2_565 . 2_566 115.2(2) ? O5 Ca O7 2_565 . . 79.19(16) ? O5 Ca O9 2_565 . 2_566 58.5(4) ? O6 Ca O6 . . 2_566 76.0(2) ? O6 Ca O7 . . . 92.44(17) ? O6 Ca O9 . . 2_566 135.5(3) ? O6 Ca O7 2_566 . . 161.1(2) ? O6 Ca O9 2_566 . 2_566 83.7(3) ? O7 Ca O9 . . 2_566 94.8(3) ? B2 B1 B3 . . 2_566 64.5(6) ? B2 B1 O1 . . . 32.1(7) ? B2 B1 O2 . . . 148.3(14) ? B2 B1 O3 . . . 92.8(7) ? B2 B1 O5 . . . 32.2(6) ? B2 B1 O7 . . 1_565 90.2(3) ? B3 B1 O1 2_566 . . 95.7(7) ? B3 B1 O2 2_566 . . 146.9(11) ? B3 B1 O3 2_566 . . 30.5(4) ? B3 B1 O5 2_566 . . 32.3(4) ? B3 B1 O7 2_566 . 1_565 76.1(4) ? O1 B1 O2 . . . 116.4(14) ? O1 B1 O3 . . . 124.8(8) ? O1 B1 O5 . . . 63.5(6) ? O1 B1 O7 . . 1_565 91.0(4) ? O2 B1 O3 . . . 118.8(10) ? O2 B1 O5 . . . 175.4(4) ? O2 B1 O7 . . 1_565 94.6(3) ? O3 B1 O5 . . . 61.6(5) ? O3 B1 O7 . . 1_565 86.1(6) ? O5 B1 O7 . . 1_565 80.8(3) ? Ca B2 Ca . . 2_565 78.0(4) ? Ca B2 B1 . . . 101.4(6) ? Ca B2 B3 . . 2_566 63.7(5) ? Ca B2 O1 . . . 125.1(7) ? Ca B2 O3 . . . 79.2(5) ? Ca B2 O4 . . . 51.7(8) ? Ca B2 O5 . . . 53.5(5) ? Ca B2 O9 . . 1_554 125.6(6) ? Ca B2 B1 2_565 . . 133.4(8) ? Ca B2 B3 2_565 . 2_566 81.8(6) ? Ca B2 O1 2_565 . . 146.3(4) ? Ca B2 O3 2_565 . . 112.1(7) ? Ca B2 O4 2_565 . . 101.0(5) ? Ca B2 O5 2_565 . . 56.8(4) ? Ca B2 O9 2_565 . 1_554 54.6(6) ? B1 B2 B3 . . 2_566 58.3(6) ? B1 B2 O1 . . . 30.2(7) ? B1 B2 O3 . . . 27.8(5) ? B1 B2 O4 . . . 115.2(4) ? B1 B2 O5 . . . 85.1(8) ? B1 B2 O9 . . 1_554 129.4(6) ? B3 B2 O1 2_566 . . 87.8(8) ? B3 B2 O3 2_566 . . 31.4(3) ? B3 B2 O4 2_566 . . 112.4(11) ? B3 B2 O5 2_566 . . 26.9(4) ? B3 B2 O9 2_566 . 1_554 124.4(9) ? O1 B2 O3 . . . 58.0(7) ? O1 B2 O4 . . . 112.6(9) ? O1 B2 O5 . . . 114.1(10) ? O1 B2 O9 . . 1_554 109.2(11) ? O3 B2 O4 . . . 112.2(7) ? O3 B2 O5 . . . 58.2(5) ? O3 B2 O9 . . 1_554 138.9(5) ? O4 B2 O5 . . . 104.8(11) ? O4 B2 O9 . . 1_554 108.7(8) ? O5 B2 O9 . . 1_554 107.2(9) ? Ca B3 B1 2_566 . 2_566 101.0(5) ? Ca B3 B2 2_566 . 2_566 64.0(3) ? Ca B3 O1 2_566 . 2_566 85.1(4) ? Ca B3 O3 2_566 . 2_566 107.7(5) ? Ca B3 O5 2_566 . 2_566 53.8(3) ? Ca B3 O6 2_566 . . 56.6(3) ? Ca B3 O8 2_566 . . 141.3(5) ? B1 B3 B2 2_566 . 2_566 57.3(5) ? B1 B3 O1 2_566 . 2_566 27.9(4) ? B1 B3 O3 2_566 . 2_566 26.8(6) ? B1 B3 O5 2_566 . 2_566 83.9(9) ? B1 B3 O6 2_566 . . 123.5(5) ? B1 B3 O8 2_566 . . 111.7(7) ? B2 B3 O1 2_566 . 2_566 29.7(3) ? B2 B3 O3 2_566 . 2_566 82.3(9) ? B2 B3 O5 2_566 . 2_566 26.7(6) ? B2 B3 O6 2_566 . . 119.5(6) ? B2 B3 O8 2_566 . . 117.8(8) ? O1 B3 O3 2_566 . 2_566 54.1(7) ? O1 B3 O5 2_566 . 2_566 56.1(7) ? O1 B3 O6 2_566 . . 130.0(6) ? O1 B3 O8 2_566 . . 114.9(8) ? O3 B3 O5 2_566 . 2_566 108.9(13) ? O3 B3 O6 2_566 . . 104.7(5) ? O3 B3 O8 2_566 . . 110.8(4) ? O5 B3 O6 2_566 . . 108.6(5) ? O5 B3 O8 2_566 . . 108.7(6) ? O6 B3 O8 . . . 115.0(13) ? B1 O1 B2 . . . 117.7(13) ? B1 O1 B3 . . 2_566 56.4(8) ? B1 O1 O2 . . . 32.2(7) ? B1 O1 O3 . . . 26.9(7) ? B1 O1 O4 . . . 119.1(7) ? B1 O1 O5 . . . 86.1(9) ? B1 O1 O6 . . 2_666 131.2(7) ? B1 O1 O9 . . 1_554 139.3(9) ? B2 O1 B3 . . 2_566 62.5(9) ? B2 O1 O2 . . . 149.8(11) ? B2 O1 O3 . . . 90.9(10) ? B2 O1 O4 . . . 33.7(4) ? B2 O1 O5 . . . 32.9(9) ? B2 O1 O6 . . 2_666 102.5(9) ? B2 O1 O9 . . 1_554 35.5(6) ? B3 O1 O2 2_566 . . 88.3(4) ? B3 O1 O3 2_566 . . 30.1(2) ? B3 O1 O4 2_566 . . 79.1(4) ? B3 O1 O5 2_566 . . 29.9(3) ? B3 O1 O6 2_566 . 2_666 158.2(2) ? B3 O1 O9 2_566 . 1_554 85.7(4) ? O2 O1 O3 . . . 59.1(4) ? O2 O1 O4 . . . 138.8(3) ? O2 O1 O5 . . . 118.2(6) ? O2 O1 O6 . . 2_666 103.0(4) ? O2 O1 O9 . . 1_554 159.1(2) ? O3 O1 O4 . . . 97.8(5) ? O3 O1 O5 . . . 59.4(4) ? O3 O1 O6 . . 2_666 149.7(2) ? O3 O1 O9 . . 1_554 115.6(5) ? O4 O1 O5 . . . 56.6(3) ? O4 O1 O6 . . 2_666 80.2(4) ? O4 O1 O9 . . 1_554 59.19(16) ? O5 O1 O6 . . 2_666 134.6(3) ? O5 O1 O9 . . 1_554 58.3(4) ? O6 O1 O9 2_666 . 1_554 89.5(4) ? B1 O2 O1 . . . 31.4(8) ? B1 O2 O2 . . 2_676 89.9(5) ? B1 O2 O3 . . . 29.5(8) ? B1 O2 O7 . . 2_666 129.6(9) ? B1 O2 O8 . . 1_565 108.3(9) ? B1 O2 O9 . . . 89.5(5) ? O1 O2 O2 . . 2_676 71.8(2) ? O1 O2 O3 . . . 60.9(4) ? O1 O2 O7 . . 2_666 99.2(5) ? O1 O2 O8 . . 1_565 135.6(5) ? O1 O2 O9 . . . 105.7(2) ? O2 O2 O3 2_676 . . 107.6(2) ? O2 O2 O7 2_676 . 2_666 74.8(3) ? O2 O2 O8 2_676 . 1_565 100.7(2) ? O2 O2 O9 2_676 . . 175.5(4) ? O3 O2 O7 . . 2_666 156.2(3) ? O3 O2 O8 . . 1_565 81.8(4) ? O3 O2 O9 . . . 73.8(3) ? O7 O2 O8 2_666 . 1_565 121.5(3) ? O7 O2 O9 2_666 . . 102.1(3) ? O8 O2 O9 1_565 . . 83.7(3) ? Ca O3 B1 2_566 . . 124.8(4) ? Ca O3 B2 2_566 . . 122.2(2) ? Ca O3 B3 2_566 . 2_566 98.4(7) ? Ca O3 O1 2_566 . . 130.2(3) ? Ca O3 O2 2_566 . . 108.4(2) ? Ca O3 O5 2_566 . . 113.3(3) ? Ca O3 O6 2_566 . 2_566 60.9(3) ? Ca O3 O7 2_566 . 2_566 52.0(2) ? Ca O3 O8 2_566 . 2_566 114.2(5) ? B1 O3 B2 . . . 59.4(5) ? B1 O3 B3 . . 2_566 122.7(8) ? B1 O3 O1 . . . 28.3(3) ? B1 O3 O2 . . . 31.8(4) ? B1 O3 O5 . . . 89.4(6) ? B1 O3 O6 . . 2_566 144.2(5) ? B1 O3 O7 . . 2_566 132.1(4) ? B1 O3 O8 . . 2_566 120.5(5) ? B2 O3 B3 . . 2_566 66.4(8) ? B2 O3 O1 . . . 31.1(4) ? B2 O3 O2 . . . 91.2(6) ? B2 O3 O5 . . . 31.1(5) ? B2 O3 O6 . . 2_566 87.0(4) ? B2 O3 O7 . . 2_566 168.3(6) ? B2 O3 O8 . . 2_566 84.1(4) ? B3 O3 O1 2_566 . . 95.7(7) ? B3 O3 O2 2_566 . . 151.8(8) ? B3 O3 O5 2_566 . . 35.3(7) ? B3 O3 O6 2_566 . 2_566 37.5(5) ? B3 O3 O7 2_566 . 2_566 103.3(9) ? B3 O3 O8 2_566 . 2_566 33.9(3) ? O1 O3 O2 . . . 60.1(4) ? O1 O3 O5 . . . 61.4(4) ? O1 O3 O6 . . 2_566 117.5(3) ? O1 O3 O7 . . 2_566 160.4(4) ? O1 O3 O8 . . 2_566 103.8(3) ? O2 O3 O5 . . . 121.1(6) ? O2 O3 O6 . . 2_566 165.2(3) ? O2 O3 O7 . . 2_566 100.3(3) ? O2 O3 O8 . . 2_566 132.3(3) ? O5 O3 O6 . . 2_566 60.5(4) ? O5 O3 O7 . . 2_566 138.1(6) ? O5 O3 O8 . . 2_566 58.8(3) ? O6 O3 O7 2_566 . 2_566 81.3(4) ? O6 O3 O8 2_566 . 2_566 62.2(3) ? O7 O3 O8 2_566 . 2_566 89.6(4) ? Ca O4 B2 . . . 99.3(11) ? Ca O4 O1 . . . 112.9(5) ? Ca O4 O5 . . . 61.9(4) ? Ca O4 O9 . . 1_554 115.4(5) ? Ca O4 O9 . . 2_666 134.5(2) ? B2 O4 O1 . . . 33.7(5) ? B2 O4 O5 . . . 37.6(10) ? B2 O4 O9 . . 1_554 35.8(5) ? B2 O4 O9 . . 2_666 116.0(9) ? O1 O4 O5 . . . 62.2(3) ? O1 O4 O9 . . 1_554 59.59(16) ? O1 O4 O9 . . 2_666 112.4(5) ? O5 O4 O9 . . 1_554 60.3(4) ? O5 O4 O9 . . 2_666 142.1(3) ? O9 O4 O9 1_554 . 2_666 84.1(4) ? Ca O5 Ca . . 2_565 99.69(15) ? Ca O5 B1 . . . 109.4(2) ? Ca O5 B2 . . . 97.4(4) ? Ca O5 B3 . . 2_566 96.7(5) ? Ca O5 O1 . . . 110.6(3) ? Ca O5 O3 . . . 100.4(2) ? Ca O5 O4 . . . 60.0(3) ? Ca O5 O6 . . 2_566 62.2(2) ? Ca O5 O8 . . 2_566 122.5(6) ? Ca O5 O9 . . 1_554 114.6(4) ? Ca O5 B1 2_565 . . 143.8(5) ? Ca O5 B2 2_565 . . 93.3(5) ? Ca O5 B3 2_565 . 2_566 134.5(7) ? Ca O5 O1 2_565 . . 118.7(5) ? Ca O5 O3 2_565 . . 158.87(17) ? Ca O5 O4 2_565 . . 94.8(3) ? Ca O5 O6 2_565 . 2_566 127.6(5) ? Ca O5 O8 2_565 . 2_566 102.5(3) ? Ca O5 O9 2_565 . 1_554 59.5(2) ? B1 O5 B2 . . . 62.7(5) ? B1 O5 B3 . . 2_566 63.8(7) ? B1 O5 O1 . . . 30.4(4) ? B1 O5 O3 . . . 28.9(5) ? B1 O5 O4 . . . 82.2(4) ? B1 O5 O6 . . 2_566 85.9(4) ? B1 O5 O8 . . 2_566 79.8(4) ? B1 O5 O9 . . 1_554 88.4(5) ? B2 O5 B3 . . 2_566 126.4(8) ? B2 O5 O1 . . . 33.0(3) ? B2 O5 O3 . . . 90.7(5) ? B2 O5 O4 . . . 37.6(4) ? B2 O5 O6 . . 2_566 135.2(4) ? B2 O5 O8 . . 2_566 132.9(5) ? B2 O5 O9 . . 1_554 36.6(4) ? B3 O5 O1 2_566 . . 94.0(7) ? B3 O5 O3 2_566 . . 35.8(6) ? B3 O5 O4 2_566 . . 129.9(4) ? B3 O5 O6 2_566 . 2_566 35.7(5) ? B3 O5 O8 2_566 . 2_566 35.2(3) ? B3 O5 O9 2_566 . 1_554 144.1(6) ? O1 O5 O3 . . . 59.2(4) ? O1 O5 O4 . . . 61.3(4) ? O1 O5 O6 . . 2_566 113.6(3) ? O1 O5 O8 . . 2_566 103.6(3) ? O1 O5 O9 . . 1_554 59.6(4) ? O3 O5 O4 . . . 101.0(4) ? O3 O5 O6 . . 2_566 58.5(3) ? O3 O5 O8 . . 2_566 60.6(3) ? O3 O5 O9 . . 1_554 116.7(5) ? O4 O5 O6 . . 2_566 112.0(3) ? O4 O5 O8 . . 2_566 161.4(3) ? O4 O5 O9 . . 1_554 61.3(4) ? O6 O5 O8 2_566 . 2_566 62.2(4) ? O6 O5 O9 2_566 . 1_554 171.8(4) ? O8 O5 O9 2_566 . 1_554 122.5(3) ? Ca O6 Ca . . 2_566 104.0(3) ? Ca O6 B3 . . . 98.6(5) ? Ca O6 O1 . . 2_666 105.6(3) ? Ca O6 O3 . . 2_566 60.8(2) ? Ca O6 O5 . . 2_566 113.7(5) ? Ca O6 O8 . . . 112.3(2) ? Ca O6 B3 2_566 . . 93.7(6) ? Ca O6 O1 2_566 . 2_666 137.9(3) ? Ca O6 O3 2_566 . 2_566 100.1(5) ? Ca O6 O5 2_566 . 2_566 59.2(2) ? Ca O6 O8 2_566 . . 115.9(4) ? B3 O6 O1 . . 2_666 110.6(6) ? B3 O6 O3 . . 2_566 37.9(4) ? B3 O6 O5 . . 2_566 35.7(4) ? B3 O6 O8 . . . 32.0(6) ? O1 O6 O3 2_666 . 2_566 120.3(3) ? O1 O6 O5 2_666 . 2_566 129.9(3) ? O1 O6 O8 2_666 . . 78.9(3) ? O3 O6 O5 2_566 . 2_566 61.1(3) ? O3 O6 O8 2_566 . . 60.2(3) ? O5 O6 O8 2_566 . . 58.3(3) ? Ca O7 B1 . . 1_545 139.0(3) ? Ca O7 O2 . . 2_666 107.4(3) ? Ca O7 O3 . . 2_566 52.71(18) ? Ca O7 O8 . . 1_554 97.18(16) ? Ca O7 O8 . . 2_556 108.1(4) ? B1 O7 O2 1_545 . 2_666 71.6(4) ? B1 O7 O3 1_545 . 2_566 90.8(3) ? B1 O7 O8 1_545 . 1_554 123.7(3) ? B1 O7 O8 1_545 . 2_556 70.3(4) ? O2 O7 O3 2_666 . 2_566 119.0(3) ? O2 O7 O8 2_666 . 1_554 91.7(4) ? O2 O7 O8 2_666 . 2_556 140.4(2) ? O3 O7 O8 2_566 . 1_554 140.8(4) ? O3 O7 O8 2_566 . 2_556 71.9(3) ? O8 O7 O8 1_554 . 2_556 100.6(3) ? B3 O8 O2 . . 1_545 128.6(6) ? B3 O8 O3 . . 2_566 35.3(4) ? B3 O8 O5 . . 2_566 36.2(5) ? B3 O8 O6 . . . 33.0(8) ? B3 O8 O7 . . 1_556 112.3(6) ? B3 O8 O7 . . 2_556 99.9(8) ? O2 O8 O3 1_545 . 2_566 107.5(3) ? O2 O8 O5 1_545 . 2_566 164.7(3) ? O2 O8 O6 1_545 . . 106.5(4) ? O2 O8 O7 1_545 . 1_556 118.8(3) ? O2 O8 O7 1_545 . 2_556 95.1(3) ? O3 O8 O5 2_566 . 2_566 60.6(3) ? O3 O8 O6 2_566 . . 57.6(3) ? O3 O8 O7 2_566 . 1_556 127.9(6) ? O3 O8 O7 2_566 . 2_556 73.7(4) ? O5 O8 O6 2_566 . . 59.5(3) ? O5 O8 O7 2_566 . 1_556 76.2(3) ? O5 O8 O7 2_566 . 2_556 90.7(5) ? O6 O8 O7 . . 1_556 123.01(19) ? O6 O8 O7 . . 2_556 130.5(4) ? O7 O8 O7 1_556 . 2_556 79.4(3) ? Ca O9 B2 2_566 . 1_556 95.3(10) ? Ca O9 O1 2_566 . 1_556 123.7(5) ? Ca O9 O2 2_566 . . 95.6(2) ? Ca O9 O4 2_566 . 1_556 94.5(4) ? Ca O9 O4 2_566 . 2_666 112.7(2) ? Ca O9 O5 2_566 . 1_556 62.0(3) ? B2 O9 O1 1_556 . 1_556 35.2(6) ? B2 O9 O2 1_556 . . 154.2(3) ? B2 O9 O4 1_556 . 1_556 35.5(4) ? B2 O9 O4 1_556 . 2_666 127.0(8) ? B2 O9 O5 1_556 . 1_556 36.2(9) ? O1 O9 O2 1_556 . . 121.5(3) ? O1 O9 O4 1_556 . 1_556 61.22(16) ? O1 O9 O4 1_556 . 2_666 119.3(5) ? O1 O9 O5 1_556 . 1_556 62.1(4) ? O2 O9 O4 . . 1_556 164.2(6) ? O2 O9 O4 . . 2_666 68.9(3) ? O2 O9 O5 . . 1_556 137.4(4) ? O4 O9 O4 1_556 . 2_666 95.9(3) ? O4 O9 O5 1_556 . 1_556 58.4(3) ? O4 O9 O5 2_666 . 1_556 151.3(2) ? 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 _geom_bond_publ_flag Ca B2 . . 2.981(17) ? Ca B2 . 2_565 2.927(12) ? Ca B3 . 2_566 2.973(5) ? Ca O3 . 2_566 2.411(7) ? Ca O4 . . 2.371(12) ? Ca O5 . . 2.415(5) ? Ca O5 . 2_565 2.452(4) ? Ca O6 . . 2.415(4) ? Ca O6 . 2_566 2.487(7) ? Ca O7 . . 2.389(5) ? Ca O9 . 2_566 2.395(10) ? B1 B2 . . 2.446(9) ? B1 B3 . 2_566 2.47(2) ? B1 O1 . . 1.390(16) ? B1 O2 . . 1.421(11) ? B1 O3 . . 1.33(2) ? B1 O5 . . 2.742(12) ? B1 O7 . 1_565 2.928(7) ? B2 B3 . 2_566 2.62(3) ? B2 O1 . . 1.467(12) ? B2 O3 . . 2.838(16) ? B2 O4 . . 1.465(7) ? B2 O5 . . 1.46(3) ? B2 O9 . 1_554 1.477(13) ? B3 O1 . 2_566 2.96(2) ? B3 O3 . 2_566 1.491(13) ? B3 O5 . 2_566 1.476(16) ? B3 O6 . . 1.477(15) ? B3 O8 . . 1.440(10) ? O1 O2 . . 2.389(5) ? O1 O3 . . 2.407(16) ? O1 O4 . . 2.440(5) ? O1 O5 . . 2.460(15) ? O1 O6 . 2_666 2.742(16) ? O1 O9 . 1_554 2.401(5) ? O2 O2 . 2_676 2.914(9) ? O2 O3 . . 2.364(14) ? O2 O7 . 2_666 2.593(15) ? O2 O8 . 1_565 2.748(12) ? O2 O9 . . 2.820(8) ? O3 O5 . . 2.413(6) ? O3 O6 . 2_566 2.350(13) ? O3 O7 . 2_566 2.930(13) ? O3 O8 . 2_566 2.413(10) ? O4 O5 . . 2.322(13) ? O4 O9 . 1_554 2.391(6) ? O4 O9 . 2_666 2.734(14) ? O5 O6 . 2_566 2.398(15) ? O5 O8 . 2_566 2.369(12) ? O5 O9 . 1_554 2.368(16) ? O6 O8 . . 2.461(5) ? O7 O8 . 1_554 2.621(7) ? O7 O8 . 2_556 2.784(13) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 0 2 2909.32 2972.91 41.12 o 0 0 4 460.87 439.88 7.42 o 0 0 5 68.67 60.60 1.99 o 0 0 7 196.86 195.95 4.42 o 0 1 -8 120.69 117.14 2.84 o 0 1 -7 194.63 200.06 4.02 o 0 1 -6 464.17 494.99 8.21 o 0 1 -5 390.94 403.93 6.66 o 0 1 -4 2.78 0.53 0.17 o 0 1 1 99.70 97.33 1.55 o 0 1 3 452.92 452.92 5.52 o 0 1 4 174.82 169.52 4.04 o 0 1 5 993.05 1014.74 16.20 o 0 1 6 4.83 2.11 0.50 o 0 1 7 80.40 69.77 2.59 o 0 1 8 30.83 28.43 1.64 o 0 2 -7 39.12 38.03 1.08 o 0 2 -6 141.13 124.59 2.43 o 0 2 -2 1505.63 2137.79 29.93 o 0 2 -1 120.06 155.42 2.17 o 0 2 0 938.79 848.39 12.89 o 0 2 1 343.09 298.72 5.63 o 0 2 2 16.59 21.57 0.85 o 0 2 3 1082.15 1325.50 14.53 o 0 2 4 36.75 39.68 1.90 o 0 2 5 2191.19 2066.96 21.95 o 0 2 6 49.31 56.66 2.50 o 0 2 7 75.66 75.61 2.97 o 0 2 8 12.25 8.50 1.04 o 0 3 -4 27.31 26.17 0.93 o 0 3 -3 201.44 190.16 3.68 o 0 3 -2 690.98 639.23 10.14 o 0 3 -1 3766.93 4123.80 40.85 o 0 3 0 536.23 556.29 6.72 o 0 3 1 325.57 403.31 5.45 o 0 3 2 4.03 2.75 0.53 o 0 3 3 1587.75 1586.56 17.53 o 0 3 4 69.58 68.30 2.82 o 0 3 5 76.50 56.57 1.87 o 0 3 6 81.42 78.66 2.26 o 0 3 7 128.19 116.17 4.12 o 0 3 8 254.54 240.76 6.40 o 0 4 -6 157.00 134.05 2.46 o 0 4 -5 75.22 78.27 1.96 o 0 4 -4 3.51 4.78 0.49 o 0 4 -3 232.61 244.54 4.92 o 0 4 -2 582.72 578.29 6.95 o 0 4 -1 265.44 292.40 4.27 o 0 4 0 2165.08 2295.97 34.07 o 0 4 1 102.29 91.50 3.29 o 0 4 2 1676.88 1528.19 17.12 o 0 4 3 4.73 4.60 0.59 o 0 4 4 121.80 101.59 2.74 o 0 4 5 519.73 507.49 7.50 o 0 4 6 36.57 31.56 1.54 o 0 4 7 0.52 1.25 0.57 < 0 4 8 44.15 39.56 2.53 o 0 4 9 10.60 8.82 1.25 o 0 5 -6 24.87 21.00 0.94 o 0 5 -5 406.76 385.71 6.83 o 0 5 -4 31.78 30.00 1.43 o 0 5 -3 1.92 2.88 0.54 o 0 5 -2 437.33 476.35 9.03 o 0 5 -1 479.48 443.96 6.23 o 0 5 1 155.92 164.52 3.48 o 0 5 2 91.94 93.90 2.61 o 0 5 3 341.15 355.61 5.97 o 0 5 4 719.30 746.68 10.34 o 0 5 5 65.75 71.30 3.50 o 0 5 6 81.20 73.14 2.58 o 0 5 7 37.75 38.18 1.87 o 0 5 8 107.08 92.31 4.22 o 0 5 9 0.06 0.34 0.58 < 0 6 -6 16.36 13.26 0.90 o 0 6 -5 162.91 152.76 3.80 o 0 6 -4 18.58 17.19 1.25 o 0 6 -3 753.12 713.24 12.66 o 0 6 -2 184.46 180.98 3.52 o 0 6 -1 331.99 297.69 5.02 o 0 6 0 49.74 52.30 1.93 o 0 6 1 60.33 58.88 2.12 o 0 6 2 97.69 90.80 3.88 o 0 6 3 91.82 81.26 2.69 o 0 6 4 0.50 0.79 0.57 < 0 6 5 140.75 131.48 3.70 o 0 6 6 1.76 0.43 0.48 < 0 6 7 210.94 222.42 5.08 o 0 6 8 1.93 3.72 0.72 o 0 7 -5 30.64 33.24 1.85 o 0 7 -4 40.75 46.62 2.27 o 0 7 -3 394.13 336.40 7.64 o 0 7 -2 10.77 10.26 0.84 o 0 7 -1 1.53 0.99 0.44 < 0 7 0 477.30 506.83 7.92 o 0 7 1 23.50 22.12 1.40 o 0 7 2 43.27 38.49 1.90 o 0 7 3 1.05 1.25 0.53 < 0 7 4 138.71 147.38 4.10 o 0 7 5 53.34 51.28 3.48 o 0 7 6 4.55 2.28 0.66 o 0 7 7 31.06 29.03 1.86 o 0 8 -5 2.94 1.42 0.55 < 0 8 -4 9.10 4.46 0.88 o 0 8 -3 58.34 49.69 2.81 o 0 8 -2 264.09 298.58 5.55 o 0 8 -1 117.62 116.38 4.77 o 0 8 0 456.86 441.47 7.54 o 0 8 1 35.31 32.49 1.83 o 0 8 2 986.83 956.02 13.40 o 0 8 3 3.35 2.05 0.66 o 0 8 4 44.10 48.10 2.41 o 0 8 5 43.25 38.44 2.22 o 0 9 -5 158.73 154.59 4.79 o 0 9 -4 19.36 17.11 1.61 o 0 9 -2 39.55 35.98 1.81 o 0 9 -1 11.08 18.15 1.39 o 0 9 0 6.83 7.74 1.40 o 0 9 1 24.42 21.71 1.64 o 0 9 2 46.61 45.71 2.40 o 0 9 3 0.65 1.23 0.94 < 0 9 4 1.55 0.83 0.69 < 0 10 -5 81.07 69.00 3.41 o 0 10 -4 78.24 65.29 3.28 o 0 10 -3 152.38 145.86 5.41 o 0 10 -2 0.66 0.63 0.47 < 0 10 -1 175.40 185.65 4.75 o 0 10 0 1.05 0.94 0.62 < 0 10 1 6.11 6.38 1.00 o 0 10 2 116.29 121.06 5.90 o 0 11 -4 44.02 49.54 3.14 o 0 11 -3 76.84 90.48 4.39 o 0 11 -2 173.31 158.25 4.31 o 0 11 -1 46.86 49.61 2.49 o 0 12 -4 68.84 68.62 3.96 o 0 12 -3 18.70 21.88 2.28 o 1 -11 1 26.21 18.58 2.23 o 1 -10 -1 41.71 41.17 2.42 o 1 -10 0 14.97 10.41 1.22 o 1 -10 1 52.30 41.49 3.07 o 1 -10 2 14.17 18.81 1.96 o 1 -9 -4 35.65 35.55 2.18 o 1 -9 -3 4.56 7.58 1.56 o 1 -9 -2 171.71 178.55 5.04 o 1 -9 -1 51.34 43.86 2.29 o 1 -9 0 9.02 10.69 1.57 o 1 -9 1 7.00 7.05 1.29 o 1 -9 2 101.47 86.81 4.00 o 1 -8 -5 24.51 24.12 1.73 o 1 -8 -4 208.85 212.61 5.26 o 1 -8 -3 27.61 31.04 1.93 o 1 -8 -2 10.39 12.87 1.22 o 1 -8 -1 31.23 29.06 1.77 o 1 -8 0 370.83 382.77 6.94 o 1 -8 1 32.14 24.20 2.10 o 1 -8 2 60.68 40.81 2.51 o 1 -7 -7 19.50 19.10 1.52 o 1 -7 -6 95.54 101.37 3.48 o 1 -7 -5 44.40 42.75 3.12 o 1 -7 -4 84.71 79.61 2.90 o 1 -7 -3 0.33 0.67 0.70 < 1 -7 -2 44.42 41.96 2.00 o 1 -7 -1 32.43 31.99 2.43 o 1 -7 0 757.48 714.45 10.14 o 1 -7 1 45.28 53.55 2.95 o 1 -7 2 16.89 12.63 1.33 o 1 -6 -9 0.88 0.33 0.44 < 1 -6 -8 48.30 45.56 2.14 o 1 -6 -7 72.53 61.54 2.51 o 1 -6 -6 78.81 67.18 2.63 o 1 -6 -5 408.78 404.14 7.16 o 1 -6 -4 355.80 362.02 6.57 o 1 -6 -3 1708.26 1707.51 20.05 o 1 -6 -2 6.54 6.50 1.10 o 1 -6 -1 582.22 640.71 9.16 o 1 -6 0 62.42 78.98 2.44 o 1 -6 1 271.65 274.75 6.91 o 1 -5 -9 12.39 14.04 1.16 o 1 -5 -8 30.81 36.83 1.79 o 1 -5 -7 20.37 21.60 1.40 o 1 -5 -6 38.99 42.54 1.96 o 1 -5 -5 348.52 329.14 8.38 o 1 -5 -4 76.29 80.13 2.58 o 1 -5 -3 195.45 190.67 4.04 o 1 -5 -2 1.37 4.50 0.60 o 1 -5 -1 103.57 109.40 2.80 o 1 -5 0 724.92 670.36 8.81 o 1 -4 -9 5.79 6.09 1.11 o 1 -4 -8 44.43 44.71 1.85 o 1 -4 -7 28.96 28.80 2.05 o 1 -4 -6 274.29 287.21 5.28 o 1 -4 -5 562.16 555.04 8.05 o 1 -4 -4 10.72 13.04 1.41 o 1 -4 -3 122.38 122.32 2.89 o 1 -4 -2 636.98 527.09 7.26 o 1 -4 -1 160.63 161.73 4.54 o 1 -4 0 1671.16 1746.64 26.93 o 1 -3 -9 8.69 9.32 1.22 o 1 -3 -8 108.36 107.83 2.78 o 1 -3 -7 1.87 3.90 0.56 o 1 -3 -6 77.29 90.14 2.45 o 1 -3 -5 503.30 553.48 7.64 o 1 -3 -4 113.77 121.45 4.01 o 1 -3 -3 13.29 12.29 0.79 o 1 -3 -1 84.17 65.30 1.72 o 1 -2 -8 143.42 173.97 4.89 o 1 -2 -7 49.96 58.05 2.48 o 1 -2 -6 74.82 67.86 1.87 o 1 -2 -5 979.23 1045.61 12.09 o 1 -2 -4 1.62 0.21 0.34 < 1 -2 -3 1113.78 1027.21 16.35 o 1 -2 -2 93.02 102.77 2.06 o 1 -1 -8 24.09 26.36 1.57 o 1 -1 -7 34.57 47.12 2.03 o 1 -1 -6 30.68 30.22 1.07 o 1 -1 -5 62.69 58.17 2.07 o 1 -1 -3 469.24 486.52 8.26 o 1 -1 -2 424.80 522.39 8.51 o 1 0 -7 12.69 9.57 0.76 o 1 0 -5 14.49 11.93 0.52 o 1 0 -4 96.06 102.88 1.70 o 1 0 -3 2562.32 2788.08 38.90 o 1 2 -2 1423.75 1691.04 23.80 o 1 2 -1 2499.23 2317.11 32.65 o 1 2 0 351.57 381.45 6.90 o 1 2 5 3.05 4.48 0.82 o 1 2 6 37.79 34.14 2.21 o 1 3 -3 355.64 390.85 6.25 o 1 3 -2 3.54 1.65 0.21 o 1 3 -1 113.57 77.14 1.61 o 1 3 0 152.08 208.01 3.29 o 1 3 1 16.86 24.18 1.02 o 1 3 2 1449.04 1768.54 19.19 o 1 3 3 756.95 711.68 9.01 o 1 3 5 293.92 298.15 7.36 o 1 3 6 3.70 5.96 1.03 o 1 3 7 294.79 233.58 7.07 o 1 4 -4 394.95 463.70 7.47 o 1 4 -3 302.73 286.73 3.79 o 1 4 -2 164.42 149.60 2.59 o 1 4 -1 225.43 263.05 4.03 o 1 4 0 784.07 792.38 13.57 o 1 4 1 5.68 18.13 1.37 o 1 4 2 1655.66 1625.19 18.17 o 1 4 3 306.33 298.01 5.12 o 1 4 4 161.70 176.06 3.78 o 1 4 5 10.63 8.71 1.22 o 1 4 6 7.72 11.01 1.48 o 1 4 8 22.22 26.58 2.43 o 1 5 -4 69.30 58.16 1.91 o 1 5 -3 1266.88 1281.34 13.96 o 1 5 -1 856.61 913.85 10.99 o 1 5 0 352.00 326.10 5.21 o 1 5 1 91.07 109.00 2.80 o 1 5 2 92.14 82.70 2.52 o 1 5 3 58.59 41.95 1.85 o 1 5 4 0.27 0.60 0.41 < 1 5 5 104.07 117.92 4.77 o 1 5 6 3.85 3.38 0.98 o 1 5 7 403.57 475.33 11.73 o 1 5 8 33.00 45.42 3.34 o 1 6 -5 54.27 60.42 2.02 o 1 6 -4 13.54 13.18 0.74 o 1 6 -3 1262.81 1319.47 20.94 o 1 6 -2 49.64 50.98 1.70 o 1 6 -1 430.69 437.70 6.53 o 1 6 0 186.06 189.19 3.95 o 1 6 1 439.45 431.79 6.92 o 1 6 2 82.49 63.29 3.32 o 1 6 3 0.47 0.89 0.41 < 1 6 4 9.60 5.07 0.79 o 1 6 5 67.26 76.98 2.84 o 1 6 6 67.36 80.37 2.92 o 1 6 7 25.52 32.41 2.79 o 1 6 8 0.00 0.15 0.68 < 1 7 -5 54.00 51.59 2.06 o 1 7 -4 7.11 5.98 0.58 o 1 7 -3 199.83 203.39 3.82 o 1 7 -2 2.49 1.08 0.37 < 1 7 -1 160.23 158.34 3.64 o 1 7 0 64.01 56.71 2.15 o 1 7 1 339.89 308.87 5.84 o 1 7 2 631.87 641.01 9.71 o 1 7 3 66.05 58.83 2.43 o 1 7 4 180.24 172.90 4.49 o 1 7 5 130.59 121.12 3.79 o 1 7 6 42.38 31.00 1.95 o 1 8 -5 20.26 28.47 1.66 o 1 8 -4 376.49 367.05 8.08 o 1 8 -3 0.04 0.81 0.38 < 1 8 -2 259.78 238.52 4.74 o 1 8 -1 64.47 48.73 2.90 o 1 8 0 196.92 196.49 4.56 o 1 8 1 19.45 19.50 1.42 o 1 8 2 575.39 538.85 8.95 o 1 8 3 57.70 52.66 2.42 o 1 8 4 144.58 147.69 4.29 o 1 8 5 103.08 109.25 3.79 o 1 9 -5 32.86 33.15 1.96 o 1 9 -4 97.86 106.93 2.79 o 1 9 -3 173.00 182.91 5.76 o 1 9 -1 114.40 120.02 3.52 o 1 9 0 108.28 114.75 4.99 o 1 9 1 22.07 21.41 1.62 o 1 9 2 82.02 64.24 2.82 o 1 9 3 2.29 1.40 0.88 < 1 10 -5 0.45 0.97 0.56 < 1 10 -4 23.31 24.54 2.03 o 1 10 -3 76.41 85.18 4.01 o 1 10 -2 0.16 0.06 0.60 < 1 10 -1 303.72 282.08 6.04 o 1 10 0 4.43 5.00 0.87 o 1 10 1 176.00 166.73 4.71 o 1 11 -4 26.91 24.15 2.10 o 1 11 -3 63.39 53.88 2.32 o 1 11 -2 35.25 32.77 1.95 o 1 11 -1 112.36 110.72 3.72 o 1 12 -4 108.82 100.90 4.52 o 1 12 -3 0.14 0.32 0.66 < 2 -9 -3 231.82 212.89 7.58 o 2 -8 -5 17.02 13.69 1.39 o 2 -8 -4 184.99 192.33 5.01 o 2 -8 -3 34.73 28.25 1.81 o 2 -7 -7 1.18 0.60 0.51 < 2 -7 -6 124.28 116.01 3.70 o 2 -7 -5 7.17 5.51 1.27 o 2 -7 -4 28.05 32.61 1.86 o 2 -7 -3 1.82 1.90 0.57 o 2 -6 -9 28.41 29.75 1.71 o 2 -6 -8 97.22 106.26 3.41 o 2 -6 -7 155.26 189.14 4.66 o 2 -6 -6 181.17 196.29 4.72 o 2 -6 -5 54.50 59.26 2.40 o 2 -6 -4 21.23 21.65 1.42 o 2 -6 -3 168.23 154.51 5.56 o 2 -5 -9 15.77 17.78 1.26 o 2 -5 -8 0.01 0.16 0.59 < 2 -5 -7 0.02 0.70 0.64 < 2 -5 -6 123.17 125.52 3.47 o 2 -5 -5 47.15 48.41 2.84 o 2 -5 -4 4.28 3.59 0.60 o 2 -5 -3 475.29 428.68 6.86 o 2 -4 -9 5.88 10.23 1.27 o 2 -4 -8 61.87 63.05 2.22 o 2 -4 -7 23.73 22.63 1.89 o 2 -4 -6 220.16 234.12 4.69 o 2 -4 -5 26.51 21.27 1.25 o 2 -4 -4 141.08 152.65 3.44 o 2 -4 -3 219.44 234.65 6.22 o 2 -3 -9 9.75 9.09 1.19 o 2 -3 -8 180.08 194.15 5.47 o 2 -3 -7 0.01 0.33 0.46 < 2 -3 -6 56.64 59.31 1.99 o 2 -3 -5 55.37 56.19 2.68 o 2 -3 -4 49.50 51.00 2.44 o 2 -2 -8 33.56 37.16 1.98 o 2 -2 -6 19.36 17.85 1.39 o 2 -2 -5 243.19 242.74 5.74 o 2 -2 -4 10.51 7.99 0.86 o 2 -1 -8 151.32 205.26 5.19 o 2 -1 -7 3.09 3.63 0.61 o 2 -1 -6 199.43 186.85 4.49 o 2 0 -7 7.20 7.69 0.71 o 2 0 -6 201.15 194.20 4.12 o 2 0 -5 4.04 1.30 0.32 o 2 1 -6 392.71 401.53 6.33 o 2 1 -5 0.54 0.28 0.17 < 2 3 -4 209.07 173.88 3.19 o 2 4 -4 1167.76 1178.70 17.51 o 2 4 -3 25.20 21.14 1.13 o 2 4 -2 299.12 292.20 6.03 o 2 5 -4 501.11 475.57 8.29 o 2 5 -3 6.15 7.63 0.82 o 2 5 -1 257.67 229.23 3.99 o 2 5 0 306.74 319.17 5.30 o 2 5 1 1406.69 1703.07 28.20 o 2 6 -5 114.91 135.07 3.47 o 2 6 -4 8.91 6.61 0.76 o 2 6 -3 360.71 320.77 6.98 o 2 6 -2 0.64 0.33 0.40 < 2 6 -1 748.47 656.42 8.85 o 2 6 0 6.55 4.15 0.61 o 2 6 1 351.68 377.15 6.44 o 2 6 2 4.09 5.32 1.10 o 2 6 3 1.29 2.82 0.90 o 2 7 -5 0.13 0.96 0.40 < 2 7 -4 58.58 52.00 2.29 o 2 7 -3 112.05 105.03 2.60 o 2 7 -2 141.68 141.27 3.26 o 2 7 -1 852.82 767.81 10.36 o 2 7 0 79.48 88.26 2.82 o 2 7 1 217.68 220.32 4.83 o 2 7 2 5.50 4.49 0.77 o 2 7 3 35.06 22.71 1.61 o 2 7 4 218.48 253.24 8.57 o 2 8 -5 11.92 6.54 0.85 o 2 8 -4 79.88 95.70 3.48 o 2 8 -3 15.12 12.08 0.93 o 2 8 -2 39.99 35.77 1.67 o 2 8 -1 5.15 1.15 0.61 < 2 8 0 129.62 130.38 3.59 o 2 8 1 46.70 34.32 1.87 o 2 8 2 293.83 287.56 6.12 o 2 8 3 64.99 66.04 2.84 o 2 8 4 335.23 330.61 7.02 o 2 9 -5 26.49 31.01 1.89 o 2 9 -4 66.68 62.10 2.08 o 2 9 -2 82.32 85.18 2.78 o 2 9 -1 136.19 124.86 3.52 o 2 9 0 37.62 31.71 2.53 o 2 9 1 107.68 109.80 3.58 o 2 9 2 121.58 115.72 3.84 o 2 9 3 1.42 0.76 0.76 < 2 10 -5 78.26 76.16 2.29 o 2 10 -4 2.93 1.12 0.44 < 2 10 -3 13.35 8.94 1.36 o 2 10 -2 9.73 7.16 0.91 o 2 10 -1 99.58 84.39 3.02 o 2 10 0 1.16 1.06 0.54 < 2 10 1 1.76 1.27 0.63 < 2 11 -4 35.01 37.74 1.84 o 2 11 -3 0.04 0.30 0.42 < 2 11 -2 19.50 19.38 1.48 o 2 11 -1 84.46 82.16 3.11 o 2 12 -4 185.64 212.54 4.85 o 2 12 -3 0.46 0.07 0.71 < 3 -7 -7 127.07 160.83 7.21 o 3 -6 -9 41.94 39.97 3.11 o 3 -6 -8 29.01 30.76 2.78 o 3 -6 -7 73.14 93.44 4.92 o 3 -6 -6 3.76 4.37 1.15 o 3 -5 -9 83.80 83.72 4.11 o 3 -5 -8 2.23 1.85 0.80 < 3 -5 -7 30.29 28.88 2.49 o 3 -5 -6 9.14 11.96 1.66 o 3 -4 -9 17.99 20.86 1.86 o 3 -4 -8 299.64 357.05 8.98 o 3 -4 -7 1.19 0.82 0.61 < 3 -4 -6 167.72 168.68 5.83 o 3 -3 -9 0.01 0.04 0.38 < 3 -3 -8 25.69 29.29 2.02 o 3 -3 -7 14.12 12.25 1.42 o 3 -3 -6 90.00 88.73 3.85 o 3 -2 -9 86.11 101.38 3.57 o 3 -2 -8 3.88 1.65 0.51 o 3 -2 -6 77.38 82.07 3.43 o 3 -1 -8 2.14 2.71 0.56 o 3 -1 -7 304.99 308.98 6.65 o 3 -1 -6 188.90 228.88 5.74 o 3 0 -8 31.52 32.99 1.55 o 3 0 -6 138.71 164.87 4.25 o 3 1 -7 24.50 22.09 1.00 o 3 1 -6 667.40 950.29 15.02 o 3 4 -5 21.53 19.38 1.06 o 3 5 -6 49.35 56.92 1.52 o 3 6 -6 0.41 1.14 0.31 o 3 6 -5 104.76 113.28 3.26 o 3 6 -4 79.59 79.37 2.85 o 3 6 -3 337.13 358.94 7.91 o 3 7 -6 20.91 26.34 1.35 o 3 7 -5 20.51 18.86 1.33 o 3 7 -4 4.66 2.05 0.60 o 3 7 -3 10.77 11.07 1.23 o 3 7 -2 87.29 102.99 4.02 o 3 8 -6 135.50 148.08 4.01 o 3 8 -5 3.47 2.82 0.64 o 3 8 -3 6.38 6.13 1.00 o 3 8 -2 306.37 298.47 8.11 o 3 9 -5 79.82 79.64 3.25 o 3 9 -4 391.30 430.55 9.79 o 3 9 -3 25.74 25.36 2.03 o 3 9 -2 259.64 260.24 7.52 o 3 9 -1 115.10 108.31 4.86 o 3 9 0 70.91 75.14 4.64 o 3 10 -5 46.45 64.87 3.11 o 3 10 -4 10.23 13.29 1.55 o 3 10 -2 107.59 90.87 4.34 o 3 10 -1 142.30 136.34 5.69 o 3 10 0 10.06 5.91 1.47 o 3 11 -4 23.93 23.03 2.16 o 3 11 -3 76.83 78.69 4.08 o 3 11 -2 26.17 30.87 2.62 o 3 12 -4 147.80 163.79 6.28 o 4 1 -8 68.93 84.67 2.47 o 4 2 -8 19.44 18.97 0.81 o 4 7 -6 90.36 99.27 3.38 o 4 8 -6 4.41 2.03 0.61 o 4 8 -5 3.07 4.56 0.94 o 4 9 -5 5.25 10.06 1.40 o 4 10 -5 83.35 98.39 4.52 o loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _twin_refln_datum_id _twin_refln_individual_id _twin_refln_index_h _twin_refln_index_k _twin_refln_index_l _twin_refln_F_squared_calc _twin_refln_F_squared_meas _twin_refln_F_squared_sigma _twin_refln_include_status ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_c_label _jana_atom_site_adp_c_type_symbol _jana_atom_site_adp_c_111 _jana_atom_site_adp_c_112 _jana_atom_site_adp_c_113 _jana_atom_site_adp_c_122 _jana_atom_site_adp_c_123 _jana_atom_site_adp_c_133 _jana_atom_site_adp_c_222 _jana_atom_site_adp_c_223 _jana_atom_site_adp_c_233 _jana_atom_site_adp_c_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_d_label _jana_atom_site_adp_d_type_symbol _jana_atom_site_adp_d_1111 _jana_atom_site_adp_d_1112 _jana_atom_site_adp_d_1113 _jana_atom_site_adp_d_1122 _jana_atom_site_adp_d_1123 _jana_atom_site_adp_d_1133 _jana_atom_site_adp_d_1222 _jana_atom_site_adp_d_1223 _jana_atom_site_adp_d_1233 _jana_atom_site_adp_d_1333 _jana_atom_site_adp_d_2222 _jana_atom_site_adp_d_2223 _jana_atom_site_adp_d_2233 _jana_atom_site_adp_d_2333 _jana_atom_site_adp_d_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_e_label _jana_atom_site_adp_e_type_symbol _jana_atom_site_adp_e_11111 _jana_atom_site_adp_e_11112 _jana_atom_site_adp_e_11113 _jana_atom_site_adp_e_11122 _jana_atom_site_adp_e_11123 _jana_atom_site_adp_e_11133 _jana_atom_site_adp_e_11222 _jana_atom_site_adp_e_11223 _jana_atom_site_adp_e_11233 _jana_atom_site_adp_e_11333 _jana_atom_site_adp_e_12222 _jana_atom_site_adp_e_12223 _jana_atom_site_adp_e_12233 _jana_atom_site_adp_e_12333 _jana_atom_site_adp_e_13333 _jana_atom_site_adp_e_22222 _jana_atom_site_adp_e_22223 _jana_atom_site_adp_e_22233 _jana_atom_site_adp_e_22333 _jana_atom_site_adp_e_23333 _jana_atom_site_adp_e_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_adp_f_label _jana_atom_site_adp_f_type_symbol _jana_atom_site_adp_f_111111 _jana_atom_site_adp_f_111112 _jana_atom_site_adp_f_111113 _jana_atom_site_adp_f_111122 _jana_atom_site_adp_f_111123 _jana_atom_site_adp_f_111133 _jana_atom_site_adp_f_111222 _jana_atom_site_adp_f_111223 _jana_atom_site_adp_f_111233 _jana_atom_site_adp_f_111333 _jana_atom_site_adp_f_112222 _jana_atom_site_adp_f_112223 _jana_atom_site_adp_f_112233 _jana_atom_site_adp_f_112333 _jana_atom_site_adp_f_113333 _jana_atom_site_adp_f_122222 _jana_atom_site_adp_f_122223 _jana_atom_site_adp_f_122233 _jana_atom_site_adp_f_122333 _jana_atom_site_adp_f_123333 _jana_atom_site_adp_f_133333 _jana_atom_site_adp_f_222222 _jana_atom_site_adp_f_222223 _jana_atom_site_adp_f_222233 _jana_atom_site_adp_f_222333 _jana_atom_site_adp_f_223333 _jana_atom_site_adp_f_233333 _jana_atom_site_adp_f_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? _cod_database_fobs_code 2022902