#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:21:39 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286867 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022901.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_2022901 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 90.367(3) _cell_angle_beta 102.630(10) _cell_angle_gamma 86.784(9) _cell_formula_units_Z 2 _cell_length_a 6.550(2) _cell_length_b 8.2005(2) _cell_length_c 6.4337(2) _cell_measurement_pressure 1310000 _cell_measurement_reflns_used 755 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.2620 _cell_measurement_theta_min 2.3530 _cell_volume 336.68(10) _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 1310000 _diffrn_ambient_temperature 293(1) _diffrn_detector 'Eiger2 9M CdTe' _diffrn_measured_fraction_theta_full 0.3 _diffrn_measured_fraction_theta_max 0.14 _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 -0.0642104000 _diffrn_orient_matrix_UB_12 0.0058278000 _diffrn_orient_matrix_UB_13 -0.0125336000 _diffrn_orient_matrix_UB_21 0.0042440000 _diffrn_orient_matrix_UB_22 0.0465038000 _diffrn_orient_matrix_UB_23 0.0240208000 _diffrn_orient_matrix_UB_31 -0.0002290000 _diffrn_orient_matrix_UB_32 0.0178665000 _diffrn_orient_matrix_UB_33 -0.0595386000 _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 0.0097 _diffrn_reflns_av_unetI/netI 0.0141 _diffrn_reflns_limit_h_max 3 _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 755 _diffrn_reflns_theta_full 7.97 _diffrn_reflns_theta_max 19.2620 _diffrn_reflns_theta_min 2.18 _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 0.220 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.2052 _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 0.35 _refine_diff_density_min -0.28 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 4.14 _refine_ls_goodness_of_fit_ref 3.99 _refine_ls_hydrogen_treatment undef _refine_ls_number_constraints 0 _refine_ls_number_parameters 53 _refine_ls_number_reflns 503 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0541 _refine_ls_R_factor_gt 0.0519 _refine_ls_shift/su_max 0.0317 _refine_ls_shift/su_mean 0.0106 _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 0.0670 _refine_ls_wR_factor_ref 0.0675 _reflns_number_gt 465 _reflns_number_total 503 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dk5106sup1.cif _cod_data_source_block I_1.31GPa _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 2022901 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 0.0110(5) 0.37477(11) 0.24538(17) Uiso 0.0132(3) 2 1 d . . . B1 B 0.312(3) 0.8029(6) 0.4865(10) Uiso 0.0140(10) 2 1 d . . . B2 B 0.283(4) 0.6356(7) 0.1664(11) Uiso 0.0145(11) 2 1 d . . . B3 B 0.046(3) 0.2632(6) 0.7019(10) Uiso 0.0148(10) 2 1 d . . . O1 O 0.4099(19) 0.7380(4) 0.3332(7) Uiso 0.0180(8) 2 1 d . . . O2 O 0.4335(18) 0.8925(4) 0.6539(6) Uiso 0.0165(8) 2 1 d . . . O3 O 0.113(2) 0.7830(4) 0.4917(7) Uiso 0.0153(8) 2 1 d . . . O4 O 0.339(2) 0.4597(4) 0.2088(7) Uiso 0.0186(8) 2 1 d . . . O5 O 0.060(2) 0.6531(4) 0.1472(7) Uiso 0.0149(8) 2 1 d . . . O6 O 0.1769(18) 0.3812(4) 0.6228(6) Uiso 0.0150(7) 2 1 d . . . O7 O 0.1531(19) 0.1019(4) 0.2140(6) Uiso 0.0187(8) 2 1 d . . . O8 O 0.159(2) 0.1199(4) 0.8035(7) Uiso 0.0179(8) 2 1 d . . . O9 O 0.3340(19) 0.6753(4) 0.9596(6) Uiso 0.0166(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_565 101.0(3) ? B2 Ca B3 . . 2_566 51.1(5) ? B2 Ca O3 . . 2_566 147.0(2) ? B2 Ca O4 . . . 29.5(4) ? B2 Ca O5 . . . 28.7(5) ? B2 Ca O5 . . 2_565 83.3(3) ? B2 Ca O6 . . . 89.3(3) ? B2 Ca O6 . . 2_566 80.5(4) ? B2 Ca O7 . . . 114.5(4) ? B2 Ca O9 . . 2_566 126.5(3) ? B2 Ca B3 2_565 . 2_566 95.1(2) ? B2 Ca O3 2_565 . 2_566 110.0(4) ? B2 Ca O4 2_565 . . 111.3(4) ? B2 Ca O5 2_565 . . 85.4(2) ? B2 Ca O5 2_565 . 2_565 29.5(5) ? B2 Ca O6 2_565 . . 165.7(5) ? B2 Ca O6 2_565 . 2_566 94.5(3) ? B2 Ca O7 2_565 . . 93.4(2) ? B2 Ca O9 2_565 . 2_566 30.5(4) ? B3 Ca O3 2_566 . 2_566 113.4(3) ? B3 Ca O4 2_566 . . 78.9(4) ? B3 Ca O5 2_566 . . 28.8(4) ? B3 Ca O5 2_566 . 2_565 102.12(15) ? B3 Ca O6 2_566 . . 83.49(17) ? B3 Ca O6 2_566 . 2_566 29.8(4) ? B3 Ca O7 2_566 . . 164.6(5) ? B3 Ca O9 2_566 . 2_566 98.8(3) ? O3 Ca O4 2_566 . . 135.3(3) ? O3 Ca O5 2_566 . . 142.0(2) ? O3 Ca O5 2_566 . 2_565 129.6(3) ? O3 Ca O6 2_566 . . 58.3(3) ? O3 Ca O6 2_566 . 2_566 85.9(2) ? O3 Ca O7 2_566 . . 75.4(3) ? O3 Ca O9 2_566 . 2_566 81.0(3) ? O4 Ca O5 . . . 58.0(4) ? O4 Ca O5 . . 2_565 84.4(3) ? O4 Ca O6 . . . 82.5(3) ? O4 Ca O6 . . 2_566 106.8(3) ? O4 Ca O7 . . . 86.0(3) ? O4 Ca O9 . . 2_566 141.8(2) ? O5 Ca O5 . . 2_565 80.34(15) ? O5 Ca O6 . . . 99.54(18) ? O5 Ca O6 . . 2_566 57.7(3) ? O5 Ca O7 . . . 140.1(4) ? O5 Ca O9 . . 2_566 103.1(3) ? O5 Ca O6 2_565 . . 164.5(4) ? O5 Ca O6 2_565 . 2_566 114.8(2) ? O5 Ca O7 2_565 . . 79.39(17) ? O5 Ca O9 2_565 . 2_566 58.5(4) ? O6 Ca O6 . . 2_566 77.2(2) ? O6 Ca O7 . . . 91.40(18) ? O6 Ca O9 . . 2_566 135.6(3) ? O6 Ca O7 2_566 . . 161.3(3) ? O6 Ca O9 2_566 . 2_566 83.4(3) ? O7 Ca O9 . . 2_566 95.0(3) ? B2 B1 B3 . . 2_566 63.1(7) ? B2 B1 O1 . . . 33.0(7) ? B2 B1 O2 . . . 150.5(14) ? B2 B1 O3 . . . 91.5(8) ? B2 B1 O5 . . . 31.4(6) ? B3 B1 O1 2_566 . . 95.3(7) ? B3 B1 O2 2_566 . . 146.1(11) ? B3 B1 O3 2_566 . . 30.8(4) ? B3 B1 O5 2_566 . . 31.7(4) ? O1 B1 O2 . . . 117.6(15) ? O1 B1 O3 . . . 124.5(9) ? O1 B1 O5 . . . 63.7(6) ? O2 B1 O3 . . . 117.9(10) ? O2 B1 O5 . . . 175.3(5) ? O3 B1 O5 . . . 61.2(5) ? Ca B2 Ca . . 2_565 79.0(4) ? Ca B2 B1 . . . 102.5(6) ? Ca B2 B3 . . 2_566 65.0(5) ? Ca B2 O1 . . . 125.5(6) ? Ca B2 O3 . . . 80.1(5) ? Ca B2 O4 . . . 51.4(8) ? Ca B2 O5 . . . 54.2(5) ? Ca B2 O9 . . 1_554 126.4(6) ? Ca B2 B1 2_565 . . 135.4(8) ? Ca B2 B3 2_565 . 2_566 83.3(6) ? Ca B2 O1 2_565 . . 147.3(4) ? Ca B2 O3 2_565 . . 114.3(7) ? Ca B2 O4 2_565 . . 101.3(5) ? Ca B2 O5 2_565 . . 58.0(4) ? Ca B2 O9 2_565 . 1_554 55.5(6) ? B1 B2 B3 . . 2_566 59.0(6) ? B1 B2 O1 . . . 30.2(7) ? B1 B2 O3 . . . 28.1(5) ? B1 B2 O4 . . . 114.4(4) ? B1 B2 O5 . . . 86.4(8) ? B1 B2 O9 . . 1_554 129.1(7) ? B3 B2 O1 2_566 . . 88.6(8) ? B3 B2 O3 2_566 . . 32.0(4) ? B3 B2 O4 2_566 . . 113.1(11) ? B3 B2 O5 2_566 . . 27.4(4) ? B3 B2 O9 2_566 . 1_554 126.7(9) ? O1 B2 O3 . . . 58.3(7) ? O1 B2 O4 . . . 111.0(9) ? O1 B2 O5 . . . 115.5(10) ? O1 B2 O9 . . 1_554 107.8(12) ? O3 B2 O4 . . . 111.8(7) ? O3 B2 O5 . . . 59.3(5) ? O3 B2 O9 . . 1_554 140.7(4) ? O4 B2 O5 . . . 105.3(11) ? O4 B2 O9 . . 1_554 107.4(9) ? O5 B2 O9 . . 1_554 109.6(9) ? Ca B3 B1 2_566 . 2_566 101.1(5) ? Ca B3 B2 2_566 . 2_566 64.0(3) ? Ca B3 O1 2_566 . 2_566 85.4(4) ? Ca B3 O3 2_566 . 2_566 107.1(5) ? Ca B3 O5 2_566 . 2_566 53.4(3) ? Ca B3 O6 2_566 . . 57.4(3) ? Ca B3 O8 2_566 . . 142.4(6) ? B1 B3 B2 2_566 . 2_566 57.9(6) ? B1 B3 O1 2_566 . 2_566 27.8(4) ? B1 B3 O3 2_566 . 2_566 26.9(7) ? B1 B3 O5 2_566 . 2_566 84.9(10) ? B1 B3 O6 2_566 . . 124.6(5) ? B1 B3 O8 2_566 . . 110.4(8) ? B2 B3 O1 2_566 . 2_566 30.4(4) ? B2 B3 O3 2_566 . 2_566 82.8(10) ? B2 B3 O5 2_566 . 2_566 27.0(7) ? B2 B3 O6 2_566 . . 120.6(6) ? B2 B3 O8 2_566 . . 116.9(9) ? O1 B3 O3 2_566 . 2_566 54.0(8) ? O1 B3 O5 2_566 . 2_566 57.2(8) ? O1 B3 O6 2_566 . . 131.5(7) ? O1 B3 O8 2_566 . . 113.6(9) ? O3 B3 O5 2_566 . 2_566 109.6(14) ? O3 B3 O6 2_566 . . 105.0(6) ? O3 B3 O8 2_566 . . 110.3(5) ? O5 B3 O6 2_566 . . 108.5(5) ? O5 B3 O8 2_566 . . 108.6(6) ? O6 B3 O8 . . . 114.8(14) ? B1 O1 B2 . . . 116.8(14) ? B1 O1 B3 . . 2_566 56.9(8) ? B1 O1 O2 . . . 31.7(8) ? B1 O1 O3 . . . 27.2(8) ? B1 O1 O4 . . . 118.9(8) ? B1 O1 O5 . . . 86.4(9) ? B1 O1 O6 . . 2_666 128.9(7) ? B1 O1 O9 . . 1_554 140.0(10) ? B2 O1 B3 . . 2_566 61.0(9) ? B2 O1 O2 . . . 148.4(11) ? B2 O1 O3 . . . 89.6(10) ? B2 O1 O4 . . . 34.4(4) ? B2 O1 O5 . . . 31.6(9) ? B2 O1 O6 . . 2_666 105.9(9) ? B2 O1 O9 . . 1_554 36.0(6) ? B3 O1 O2 2_566 . . 88.3(5) ? B3 O1 O3 2_566 . . 30.5(3) ? B3 O1 O4 2_566 . . 78.6(4) ? B3 O1 O5 2_566 . . 29.6(3) ? B3 O1 O6 2_566 . 2_666 159.2(2) ? B3 O1 O9 2_566 . 1_554 85.8(4) ? O2 O1 O3 . . . 58.9(4) ? O2 O1 O4 . . . 138.5(3) ? O2 O1 O5 . . . 117.9(6) ? O2 O1 O6 . . 2_666 101.0(4) ? O2 O1 O9 . . 1_554 159.6(3) ? O3 O1 O4 . . . 97.2(5) ? O3 O1 O5 . . . 59.4(4) ? O3 O1 O6 . . 2_666 148.0(2) ? O3 O1 O9 . . 1_554 116.1(6) ? O4 O1 O5 . . . 56.2(4) ? O4 O1 O6 . . 2_666 82.2(4) ? O4 O1 O9 . . 1_554 58.96(17) ? O5 O1 O6 . . 2_666 136.5(3) ? O5 O1 O9 . . 1_554 58.5(4) ? O6 O1 O9 2_666 . 1_554 91.2(4) ? B1 O2 O1 . . . 30.7(8) ? B1 O2 O2 . . 2_676 91.5(5) ? B1 O2 O3 . . . 29.9(8) ? B1 O2 O7 . . 2_666 130.2(9) ? B1 O2 O8 . . 1_565 107.7(9) ? B1 O2 O9 . . . 90.0(5) ? O1 O2 O2 . . 2_676 73.8(2) ? O1 O2 O3 . . . 60.6(4) ? O1 O2 O7 . . 2_666 100.6(5) ? O1 O2 O8 . . 1_565 134.0(5) ? O1 O2 O9 . . . 105.9(2) ? O2 O2 O3 2_676 . . 109.3(3) ? O2 O2 O7 2_676 . 2_666 75.1(4) ? O2 O2 O8 2_676 . 1_565 98.4(2) ? O2 O2 O9 2_676 . . 176.0(5) ? O3 O2 O7 . . 2_666 156.5(3) ? O3 O2 O8 . . 1_565 81.3(4) ? O3 O2 O9 . . . 73.5(3) ? O7 O2 O8 2_666 . 1_565 121.5(3) ? O7 O2 O9 2_666 . . 101.2(3) ? O8 O2 O9 1_565 . . 84.7(3) ? Ca O3 B1 2_566 . . 126.4(5) ? Ca O3 B2 2_566 . . 122.6(2) ? Ca O3 B3 2_566 . 2_566 98.1(7) ? Ca O3 O1 2_566 . . 131.4(3) ? Ca O3 O2 2_566 . . 109.2(2) ? Ca O3 O5 2_566 . . 112.8(3) ? Ca O3 O6 2_566 . 2_566 60.8(3) ? Ca O3 O7 2_566 . 2_566 51.7(2) ? Ca O3 O8 2_566 . 2_566 114.1(6) ? B1 O3 B2 . . . 60.4(6) ? B1 O3 B3 . . 2_566 122.3(9) ? B1 O3 O1 . . . 28.4(4) ? B1 O3 O2 . . . 32.2(4) ? B1 O3 O5 . . . 90.1(6) ? B1 O3 O6 . . 2_566 145.2(5) ? B1 O3 O7 . . 2_566 133.0(4) ? B1 O3 O8 . . 2_566 119.1(5) ? B2 O3 B3 . . 2_566 65.3(8) ? B2 O3 O1 . . . 32.0(4) ? B2 O3 O2 . . . 92.6(6) ? B2 O3 O5 . . . 30.8(5) ? B2 O3 O6 . . 2_566 86.7(4) ? B2 O3 O7 . . 2_566 166.6(6) ? B2 O3 O8 . . 2_566 82.9(4) ? B3 O3 O1 2_566 . . 95.5(8) ? B3 O3 O2 2_566 . . 151.5(8) ? B3 O3 O5 2_566 . . 34.6(7) ? B3 O3 O6 2_566 . 2_566 37.4(5) ? B3 O3 O7 2_566 . 2_566 102.3(9) ? B3 O3 O8 2_566 . 2_566 34.0(3) ? O1 O3 O2 . . . 60.6(4) ? O1 O3 O5 . . . 62.0(4) ? O1 O3 O6 . . 2_566 118.1(3) ? O1 O3 O7 . . 2_566 161.3(4) ? O1 O3 O8 . . 2_566 102.9(4) ? O2 O3 O5 . . . 122.2(6) ? O2 O3 O6 . . 2_566 166.7(3) ? O2 O3 O7 . . 2_566 100.8(3) ? O2 O3 O8 . . 2_566 131.0(3) ? O5 O3 O6 . . 2_566 60.0(4) ? O5 O3 O7 . . 2_566 136.4(6) ? O5 O3 O8 . . 2_566 58.2(3) ? O6 O3 O7 2_566 . 2_566 80.1(4) ? O6 O3 O8 2_566 . 2_566 62.0(3) ? O7 O3 O8 2_566 . 2_566 89.1(4) ? Ca O4 B2 . . . 99.1(11) ? Ca O4 O1 . . . 113.9(5) ? Ca O4 O5 . . . 62.6(4) ? Ca O4 O9 . . 1_554 116.5(5) ? Ca O4 O9 . . 2_666 135.4(2) ? B2 O4 O1 . . . 34.7(5) ? B2 O4 O5 . . . 36.7(10) ? B2 O4 O9 . . 1_554 36.3(6) ? B2 O4 O9 . . 2_666 116.6(10) ? O1 O4 O5 . . . 62.6(4) ? O1 O4 O9 . . 1_554 59.57(17) ? O1 O4 O9 . . 2_666 110.6(5) ? O5 O4 O9 . . 1_554 60.9(4) ? O5 O4 O9 . . 2_666 143.4(3) ? O9 O4 O9 1_554 . 2_666 84.2(4) ? Ca O5 Ca . . 2_565 99.66(16) ? Ca O5 B1 . . . 109.5(2) ? Ca O5 B2 . . . 97.2(4) ? Ca O5 B3 . . 2_566 97.8(6) ? Ca O5 O1 . . . 110.3(3) ? Ca O5 O3 . . . 100.5(2) ? Ca O5 O4 . . . 59.4(3) ? Ca O5 O6 . . 2_566 63.3(3) ? Ca O5 O8 . . 2_566 124.4(6) ? Ca O5 O9 . . 1_554 113.7(4) ? Ca O5 B1 2_565 . . 143.0(6) ? Ca O5 B2 2_565 . . 92.5(5) ? Ca O5 B3 2_565 . 2_566 135.4(8) ? Ca O5 O1 2_565 . . 118.1(5) ? Ca O5 O3 2_565 . . 159.20(18) ? Ca O5 O4 2_565 . . 94.4(3) ? Ca O5 O6 2_565 . 2_566 127.8(6) ? Ca O5 O8 2_565 . 2_566 103.1(3) ? Ca O5 O9 2_565 . 1_554 59.4(3) ? B1 O5 B2 . . . 62.2(5) ? B1 O5 B3 . . 2_566 63.4(8) ? B1 O5 O1 . . . 29.9(4) ? B1 O5 O3 . . . 28.7(5) ? B1 O5 O4 . . . 81.8(5) ? B1 O5 O6 . . 2_566 86.6(4) ? B1 O5 O8 . . 2_566 79.1(4) ? B1 O5 O9 . . 1_554 87.6(6) ? B2 O5 B3 . . 2_566 125.5(8) ? B2 O5 O1 . . . 32.9(4) ? B2 O5 O3 . . . 90.0(5) ? B2 O5 O4 . . . 38.0(4) ? B2 O5 O6 . . 2_566 136.1(4) ? B2 O5 O8 . . 2_566 131.2(5) ? B2 O5 O9 . . 1_554 35.8(4) ? B3 O5 O1 2_566 . . 93.2(7) ? B3 O5 O3 2_566 . . 35.8(7) ? B3 O5 O4 2_566 . . 129.6(5) ? B3 O5 O6 2_566 . 2_566 36.2(5) ? B3 O5 O8 2_566 . 2_566 35.4(3) ? B3 O5 O9 2_566 . 1_554 143.2(7) ? O1 O5 O3 . . . 58.5(4) ? O1 O5 O4 . . . 61.3(4) ? O1 O5 O6 . . 2_566 114.0(3) ? O1 O5 O8 . . 2_566 102.2(3) ? O1 O5 O9 . . 1_554 59.2(4) ? O3 O5 O4 . . . 100.1(4) ? O3 O5 O6 . . 2_566 59.1(4) ? O3 O5 O8 . . 2_566 60.7(3) ? O3 O5 O9 . . 1_554 115.8(6) ? O4 O5 O6 . . 2_566 112.6(3) ? O4 O5 O8 . . 2_566 160.5(4) ? O4 O5 O9 . . 1_554 61.0(4) ? O6 O5 O8 2_566 . 2_566 62.6(4) ? O6 O5 O9 2_566 . 1_554 171.9(5) ? O8 O5 O9 2_566 . 1_554 121.6(3) ? Ca O6 Ca . . 2_566 102.8(3) ? Ca O6 B3 . . . 98.5(5) ? Ca O6 O1 . . 2_666 107.5(3) ? Ca O6 O3 . . 2_566 60.9(2) ? Ca O6 O5 . . 2_566 113.7(5) ? Ca O6 O8 . . . 112.2(3) ? Ca O6 B3 2_566 . . 92.8(7) ? Ca O6 O1 2_566 . 2_666 136.5(3) ? Ca O6 O3 2_566 . 2_566 98.9(5) ? Ca O6 O5 2_566 . 2_566 59.1(2) ? Ca O6 O8 2_566 . . 115.6(4) ? B3 O6 O1 . . 2_666 112.3(6) ? B3 O6 O3 . . 2_566 37.6(4) ? B3 O6 O5 . . 2_566 35.3(4) ? B3 O6 O8 . . . 31.9(6) ? O1 O6 O3 2_666 . 2_566 122.9(3) ? O1 O6 O5 2_666 . 2_566 129.4(3) ? O1 O6 O8 2_666 . . 80.6(4) ? O3 O6 O5 2_566 . 2_566 60.9(4) ? O3 O6 O8 2_566 . . 59.7(3) ? O5 O6 O8 2_566 . . 57.8(3) ? Ca O7 O2 . . 2_666 107.0(3) ? Ca O7 O3 . . 2_566 52.89(19) ? Ca O7 O8 . . 1_554 96.72(17) ? Ca O7 O8 . . 2_556 109.9(5) ? O2 O7 O3 2_666 . 2_566 118.4(3) ? O2 O7 O8 2_666 . 1_554 94.5(5) ? O2 O7 O8 2_666 . 2_556 138.2(3) ? O3 O7 O8 2_566 . 1_554 139.3(4) ? O3 O7 O8 2_566 . 2_556 72.2(3) ? O8 O7 O8 1_554 . 2_556 100.0(3) ? B3 O8 O2 . . 1_545 129.9(6) ? B3 O8 O3 . . 2_566 35.7(4) ? B3 O8 O5 . . 2_566 36.0(5) ? B3 O8 O6 . . . 33.3(8) ? B3 O8 O7 . . 1_556 112.6(6) ? B3 O8 O7 . . 2_556 103.3(9) ? O2 O8 O3 1_545 . 2_566 109.3(3) ? O2 O8 O5 1_545 . 2_566 165.5(3) ? O2 O8 O6 1_545 . . 106.5(4) ? O2 O8 O7 1_545 . 1_556 116.6(3) ? O2 O8 O7 1_545 . 2_556 93.9(3) ? O3 O8 O5 2_566 . 2_566 61.1(3) ? O3 O8 O6 2_566 . . 58.3(3) ? O3 O8 O7 2_566 . 1_556 129.3(6) ? O3 O8 O7 2_566 . 2_556 76.3(4) ? O5 O8 O6 2_566 . . 59.6(3) ? O5 O8 O7 2_566 . 1_556 76.8(3) ? O5 O8 O7 2_566 . 2_556 93.9(5) ? O6 O8 O7 . . 1_556 122.44(19) ? O6 O8 O7 . . 2_556 134.1(5) ? O7 O8 O7 1_556 . 2_556 80.0(3) ? Ca O9 B2 2_566 . 1_556 94.1(10) ? Ca O9 O1 2_566 . 1_556 124.0(6) ? Ca O9 O2 2_566 . . 95.2(2) ? Ca O9 O4 2_566 . 1_556 94.4(4) ? Ca O9 O4 2_566 . 2_666 114.7(2) ? Ca O9 O5 2_566 . 1_556 62.2(4) ? B2 O9 O1 1_556 . 1_556 36.2(6) ? B2 O9 O2 1_556 . . 153.9(3) ? B2 O9 O4 1_556 . 1_556 36.3(4) ? B2 O9 O4 1_556 . 2_666 127.5(8) ? B2 O9 O5 1_556 . 1_556 34.6(9) ? O1 O9 O2 1_556 . . 121.2(3) ? O1 O9 O4 1_556 . 1_556 61.47(17) ? O1 O9 O4 1_556 . 2_666 117.3(5) ? O1 O9 O5 1_556 . 1_556 62.3(4) ? O2 O9 O4 . . 1_556 164.7(6) ? O2 O9 O4 . . 2_666 69.4(3) ? O2 O9 O5 . . 1_556 137.2(4) ? O4 O9 O4 1_556 . 2_666 95.8(4) ? O4 O9 O5 1_556 . 1_556 58.1(4) ? O4 O9 O5 2_666 . 1_556 151.8(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 . . 2.973(16) ? Ca B2 . 2_565 2.918(12) ? Ca B3 . 2_566 2.998(6) ? Ca O3 . 2_566 2.439(8) ? Ca O4 . . 2.354(13) ? Ca O5 . . 2.429(5) ? Ca O5 . 2_565 2.478(4) ? Ca O6 . . 2.435(5) ? Ca O6 . 2_566 2.529(7) ? Ca O7 . . 2.399(6) ? Ca O9 . 2_566 2.410(11) ? B1 B2 . . 2.446(9) ? B1 B3 . 2_566 2.48(2) ? B1 O1 . . 1.379(16) ? B1 O2 . . 1.420(12) ? B1 O3 . . 1.33(2) ? B1 O5 . . 2.759(13) ? B2 B3 . 2_566 2.57(3) ? B2 O1 . . 1.492(13) ? B2 O3 . . 2.812(16) ? B2 O4 . . 1.481(7) ? B2 O5 . . 1.44(3) ? B2 O9 . 1_554 1.483(14) ? B3 O1 . 2_566 2.94(2) ? B3 O3 . 2_566 1.500(14) ? B3 O5 . 2_566 1.457(16) ? B3 O6 . . 1.492(17) ? B3 O8 . . 1.435(10) ? O1 O2 . . 2.394(6) ? O1 O3 . . 2.393(17) ? O1 O4 . . 2.450(6) ? O1 O5 . . 2.479(16) ? O1 O6 . 2_666 2.781(16) ? O1 O9 . 1_554 2.404(6) ? O2 O2 . 2_676 2.959(10) ? O2 O3 . . 2.352(15) ? O2 O7 . 2_666 2.658(16) ? O2 O8 . 1_565 2.827(13) ? O2 O9 . . 2.864(9) ? O3 O5 . . 2.417(6) ? O3 O6 . 2_566 2.374(14) ? O3 O7 . 2_566 2.960(14) ? O3 O8 . 2_566 2.409(11) ? O4 O5 . . 2.320(14) ? O4 O9 . 1_554 2.389(6) ? O4 O9 . 2_666 2.779(15) ? O5 O6 . 2_566 2.394(16) ? O5 O8 . 2_566 2.348(12) ? O5 O9 . 1_554 2.388(17) ? O6 O8 . . 2.465(6) ? O7 O8 . 1_554 2.655(7) ? O7 O8 . 2_556 2.796(14) ? 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 2 0 1025.62 806.91 3.70 o 1 2 0 343.35 355.17 3.75 o 0 3 0 513.35 542.42 3.75 o 1 3 0 143.47 212.30 2.38 o 0 4 0 2275.14 2490.93 9.29 o -1 5 0 656.89 596.37 5.18 o 0 5 0 0.32 0.17 0.24 < 1 5 0 400.12 370.35 4.03 o 2 5 0 409.74 422.20 4.52 o -1 6 0 99.06 117.20 2.51 o 0 6 0 39.30 45.77 1.57 o 1 6 0 151.79 161.61 2.93 o 2 6 0 6.91 3.35 0.50 o -1 7 0 668.56 588.98 6.06 o 0 7 0 437.03 414.55 5.01 o 1 7 0 75.10 70.37 2.08 o 2 7 0 112.56 129.36 2.95 o -1 8 0 409.27 405.99 5.41 o 0 8 0 579.41 573.66 6.42 o 1 8 0 204.47 203.70 3.78 o 2 8 0 137.45 127.81 3.07 o -1 9 0 10.50 12.32 1.07 o 0 9 0 8.48 9.55 0.95 o 1 9 0 118.95 117.03 3.09 o 2 9 0 64.78 63.12 2.30 o 3 9 0 69.95 74.21 3.93 o -1 10 0 17.98 13.48 1.19 o 0 10 0 0.36 0.32 0.43 < 1 10 0 9.00 9.10 1.00 o 2 10 0 0.56 1.21 0.52 < 3 10 0 4.71 3.27 1.08 o 0 11 0 157.24 147.61 5.46 o 1 11 0 1.30 2.22 0.88 < -3 -11 1 28.15 29.99 1.76 o -2 -11 1 98.87 97.53 3.06 o -1 -11 1 103.08 105.57 3.13 o 0 -11 1 70.27 68.46 2.51 o 1 -11 1 35.02 33.99 2.79 o -3 -10 1 176.17 195.48 6.08 o -2 -10 1 100.46 86.55 2.71 o -1 -10 1 274.34 242.07 4.45 o 0 -10 1 140.15 139.93 3.37 o 1 -10 1 42.16 27.99 2.38 o -3 -9 1 76.21 86.85 3.90 o -2 -9 1 129.90 123.84 3.03 o -1 -9 1 78.41 82.32 2.49 o 0 -9 1 9.35 14.60 1.09 o 1 -9 1 2.11 4.33 1.02 o -2 -8 1 0.00 0.26 0.42 < -1 -8 1 74.91 59.75 2.80 o 0 -8 1 114.31 104.86 3.74 o 1 -8 1 37.04 30.18 2.10 o -2 -7 1 839.76 763.33 6.71 o -1 -7 1 122.84 116.94 2.56 o 1 -7 1 53.87 64.16 2.82 o -2 -6 1 730.92 693.88 5.96 o -1 -6 1 461.55 529.75 4.96 o 0 -6 1 343.04 302.85 3.76 o 1 -6 1 271.63 305.05 5.84 o -2 -5 1 222.60 224.62 3.08 o -1 -5 1 853.47 919.09 5.98 o -1 -4 1 203.81 238.25 2.68 o 0 -4 1 377.66 368.79 3.29 o -1 -3 1 112.53 74.66 1.28 o 0 -3 1 3705.12 4021.80 9.18 o -1 -2 1 2543.27 2613.94 8.81 o 0 -2 1 163.61 189.93 1.55 o 0 1 1 109.87 111.53 1.71 o 0 2 1 389.76 325.76 3.77 o -1 3 1 157.73 118.99 2.66 o 0 3 1 354.32 438.73 3.61 o 1 3 1 21.74 27.79 0.95 o 0 4 1 70.06 56.79 2.14 o 1 4 1 6.70 21.23 1.32 o -1 5 1 100.14 95.97 2.15 o 0 5 1 109.43 118.07 2.40 o 1 5 1 151.83 179.27 2.96 o 2 5 1 1262.54 1333.75 8.44 o -1 6 1 610.30 627.88 5.96 o 0 6 1 79.18 70.94 2.05 o 1 6 1 350.70 323.46 4.30 o 2 6 1 437.14 462.17 5.43 o -1 7 1 43.75 41.86 1.70 o 0 7 1 27.34 23.77 1.33 o 1 7 1 378.21 348.71 4.77 o 2 7 1 211.55 213.73 3.96 o -1 8 1 32.56 30.35 1.55 o 0 8 1 18.19 21.03 1.34 o 1 8 1 6.36 5.38 0.73 o 2 8 1 26.65 19.71 1.33 o -1 9 1 39.18 33.14 1.76 o 0 9 1 15.83 12.84 1.13 o 1 9 1 8.94 7.58 1.88 o 2 9 1 115.39 116.98 3.28 o -1 10 1 75.58 66.51 2.59 o 0 10 1 1.62 2.51 0.66 o 1 10 1 163.76 151.90 3.85 o 2 10 1 1.16 1.53 0.59 < -3 -11 2 31.68 37.88 2.68 o -2 -11 2 7.76 8.66 0.94 o -1 -11 2 42.12 39.82 1.85 o 0 -11 2 155.24 146.86 3.51 o -3 -10 2 86.14 82.15 3.73 o -2 -10 2 14.04 8.90 0.92 o -1 -10 2 0.87 0.61 0.56 < 0 -10 2 1.14 1.39 0.47 < 1 -10 2 22.56 35.16 2.67 o -3 -9 2 311.01 347.41 7.22 o -2 -9 2 81.47 82.26 2.39 o -1 -9 2 1.84 4.00 0.63 o 0 -9 2 59.19 54.94 1.94 o 1 -9 2 83.34 81.60 3.72 o -3 -8 2 264.37 291.83 6.33 o -2 -8 2 23.39 17.06 1.06 o -1 -8 2 245.51 248.27 3.79 o 0 -8 2 305.92 303.23 4.18 o 1 -8 2 60.80 45.83 2.60 o -3 -7 2 67.79 97.42 3.54 o -2 -7 2 177.64 189.25 3.16 o -1 -7 2 7.93 5.04 0.57 o 0 -7 2 1.89 1.33 0.38 o 1 -7 2 15.33 14.58 1.44 o -2 -6 2 0.16 0.12 0.24 < -1 -6 2 49.44 44.86 1.39 o 0 -6 2 152.41 140.42 2.40 o -1 -5 2 0.17 1.05 0.38 < -2 -4 2 293.64 261.38 4.01 o -1 -4 2 181.44 151.92 2.72 o 0 -4 2 683.39 703.32 5.78 o -1 -3 2 3.91 1.54 0.19 o 0 -3 2 549.86 534.00 4.34 o -1 -2 2 1396.46 1637.52 5.58 o 0 -2 2 1446.09 1919.48 6.20 o -1 1 2 451.98 518.75 4.20 o -1 2 2 126.17 149.82 1.96 o 0 2 2 8.05 8.14 0.47 o 1 2 2 198.01 235.87 3.58 o 0 3 2 8.84 8.45 0.57 o 1 3 2 1172.74 1422.55 7.29 o -1 4 2 712.51 568.54 4.98 o 0 4 2 1594.30 1693.46 8.63 o 1 4 2 1865.24 1863.20 9.16 o -1 5 2 2.68 6.83 0.65 o 0 5 2 85.49 95.07 2.28 o 1 5 2 91.55 73.41 2.02 o -1 6 2 1.86 1.83 0.66 < 0 6 2 82.32 70.74 3.02 o 1 6 2 64.17 53.69 2.69 o 2 6 2 0.19 0.22 0.43 < -1 7 2 57.21 54.11 1.99 o 0 7 2 12.94 11.89 1.00 o 1 7 2 599.78 627.97 6.76 o 2 7 2 4.79 2.72 0.61 o -1 8 2 2.41 3.62 0.68 o 0 8 2 907.91 857.43 8.46 o 1 8 2 666.50 653.62 7.28 o 2 8 2 276.13 278.55 4.95 o -1 9 2 131.68 117.27 3.31 o 0 9 2 67.54 64.20 2.48 o 1 9 2 73.90 62.23 2.41 o 2 9 2 159.84 149.18 3.84 o -1 10 2 5.79 5.73 0.91 o 0 10 2 94.20 88.90 3.05 o 1 10 2 22.45 19.27 1.49 o -3 -12 3 45.44 51.54 3.04 o -2 -12 3 1.96 1.46 0.51 < -1 -12 3 0.29 0.35 0.39 < 0 -12 3 24.52 28.41 2.27 o -3 -11 3 76.28 74.81 3.51 o -2 -11 3 0.11 0.12 0.53 < -1 -11 3 56.25 48.05 1.90 o 0 -11 3 78.14 89.88 3.79 o -3 -10 3 25.23 33.80 2.25 o -2 -10 3 17.01 15.38 1.09 o -1 -10 3 86.92 94.97 2.51 o 0 -10 3 156.93 150.79 4.68 o -3 -9 3 10.77 11.47 1.32 o -2 -9 3 18.99 11.74 0.91 o -1 -9 3 172.71 163.85 3.10 o -3 -8 3 2.61 4.02 0.79 o -2 -8 3 11.21 9.61 0.77 o -1 -8 3 4.35 8.06 0.70 o 0 -8 3 35.96 24.55 1.70 o -3 -7 3 17.38 22.93 1.59 o -2 -7 3 139.82 123.32 2.37 o -1 -7 3 229.27 224.96 3.10 o 0 -7 3 419.88 316.42 5.39 o -3 -6 3 354.54 355.37 5.64 o -2 -6 3 375.99 354.75 3.69 o -1 -6 3 1335.93 1462.05 7.23 o 0 -6 3 741.16 663.82 7.04 o -2 -5 3 12.97 16.37 1.06 o -1 -5 3 1137.74 1042.82 5.31 o 0 -5 3 1.47 1.39 0.37 o -2 -4 3 33.33 30.04 1.19 o -1 -4 3 334.82 300.00 2.39 o 0 -4 3 224.10 239.29 3.20 o -1 -3 3 370.60 351.70 2.84 o 0 -3 3 168.87 143.73 2.01 o -1 0 3 2542.57 2849.06 8.46 o -1 1 3 538.96 559.89 3.34 o 0 1 3 417.62 400.06 2.95 o -1 2 3 1036.07 1011.77 5.38 o 0 2 3 1213.36 1328.01 6.31 o -1 3 3 6.26 6.40 0.53 o 0 3 3 1478.08 1423.86 7.45 o 1 3 3 837.28 822.42 5.85 o -2 4 3 238.72 234.41 4.83 o -1 4 3 159.80 154.51 2.71 o 0 4 3 0.02 0.15 0.27 < 1 4 3 285.18 293.83 3.89 o -2 5 3 473.82 465.61 7.46 o -1 5 3 157.28 155.57 2.99 o 0 5 3 346.59 389.84 4.73 o 1 5 3 61.73 51.90 1.78 o -2 6 3 163.59 146.46 3.13 o -1 6 3 1622.69 1663.33 10.45 o 0 6 3 149.84 138.45 3.06 o 1 6 3 0.06 0.06 0.47 < 2 6 3 5.28 8.25 0.86 o -2 7 3 2.23 2.28 0.52 o -1 7 3 8.03 5.71 0.76 o 0 7 3 1.76 2.89 0.57 o 1 7 3 85.04 84.04 2.59 o 2 7 3 32.91 16.90 1.25 o -2 8 3 23.48 18.18 1.31 o -1 8 3 50.56 52.43 2.20 o 0 8 3 2.00 1.46 0.52 < 1 8 3 48.94 45.11 2.02 o 2 8 3 69.65 69.16 2.58 o -2 9 3 232.59 225.43 6.58 o -1 9 3 4.54 6.74 1.34 o 0 9 3 0.20 0.47 0.74 < 1 9 3 0.99 0.32 0.55 < 2 9 3 0.76 3.21 1.06 o -3 -12 4 127.08 124.64 4.27 o -2 -12 4 166.91 177.61 3.59 o -1 -12 4 110.91 91.93 3.60 o 0 -12 4 61.74 63.11 3.13 o -4 -11 4 17.89 14.02 1.41 o -3 -11 4 16.01 13.37 1.46 o -2 -11 4 27.94 29.14 1.43 o -1 -11 4 9.69 6.97 1.06 o 0 -11 4 16.21 22.25 1.81 o -4 -10 4 54.67 55.91 2.63 o -3 -10 4 19.50 22.71 1.76 o -2 -10 4 3.81 0.79 0.38 < -1 -10 4 22.62 26.94 1.28 o 0 -10 4 98.79 81.16 3.20 o -3 -9 4 388.49 385.67 6.62 o -2 -9 4 64.78 64.59 1.86 o -1 -9 4 105.80 111.21 2.37 o 0 -9 4 16.07 14.23 1.34 o -2 -8 4 67.60 83.70 2.73 o -1 -8 4 331.00 291.77 5.10 o 0 -8 4 4.34 1.21 0.50 < -3 -7 4 2.67 0.17 0.34 < -2 -7 4 63.37 59.97 2.18 o -3 -6 4 72.58 71.19 2.32 o -1 -6 4 17.53 16.58 0.71 o 0 -6 4 15.11 12.03 0.91 o -3 -5 4 205.53 211.29 3.59 o -2 -5 4 534.84 487.16 4.77 o -1 -5 4 102.98 97.20 2.02 o 0 -5 4 38.35 35.42 1.32 o -2 -4 4 1065.72 1150.39 6.39 o -1 -4 4 369.13 528.20 4.24 o 0 -4 4 3.24 4.32 0.43 o -2 -3 4 187.90 174.84 2.00 o 0 -3 4 18.96 22.75 0.78 o 0 -1 4 3.06 1.17 0.21 o -1 0 4 102.58 109.53 1.27 o 0 0 4 450.37 475.11 4.17 o -1 1 4 26.82 30.11 1.21 o -2 2 4 10.00 8.04 0.80 o -1 2 4 0.17 1.50 0.29 o 1 2 4 13.67 9.64 0.99 o -2 3 4 58.76 60.31 2.35 o -1 3 4 123.80 128.18 3.37 o 0 3 4 66.62 65.65 2.35 o -2 4 4 148.39 151.46 2.80 o -1 4 4 1.20 2.58 0.44 o 0 4 4 98.93 52.19 2.34 o 1 4 4 220.30 242.34 3.72 o -2 5 4 11.84 12.32 0.91 o -1 5 4 40.00 39.74 1.58 o 0 5 4 760.71 808.14 7.06 o 1 5 4 1.27 1.84 0.48 o -2 6 4 31.99 32.25 1.52 o -1 6 4 399.91 417.64 5.47 o 0 6 4 13.47 12.81 1.04 o 1 6 4 18.79 12.92 1.02 o -2 7 4 36.35 39.46 1.82 o -1 7 4 54.22 49.73 2.05 o 0 7 4 133.40 140.36 3.43 o 1 7 4 130.55 132.40 3.34 o 2 7 4 196.34 211.26 4.35 o -2 8 4 170.30 170.18 3.95 o -1 8 4 237.47 239.65 4.74 o 0 8 4 59.69 63.29 2.48 o 1 8 4 137.56 137.71 3.58 o 2 8 4 318.21 291.74 5.37 o -1 9 4 43.66 44.00 2.19 o 0 9 4 0.87 0.25 0.77 < -3 -11 5 1.71 3.48 0.80 o -2 -11 5 5.57 3.59 0.76 o -4 -10 5 67.96 56.40 2.44 o -3 -10 5 47.40 68.85 2.76 o -2 -10 5 98.94 98.83 2.24 o -1 -10 5 0.96 2.02 0.56 o 0 -10 5 88.27 69.13 2.69 o -4 -9 5 2.03 2.74 0.61 o -3 -9 5 61.56 60.09 2.47 o -2 -9 5 12.60 14.77 1.16 o -1 -9 5 18.61 19.24 1.32 o 0 -9 5 151.72 134.72 3.54 o -4 -8 5 3.11 3.48 0.61 o -3 -8 5 1.57 1.21 0.48 < -2 -8 5 14.70 8.93 0.84 o -1 -8 5 33.23 41.88 1.76 o 0 -8 5 6.97 5.36 0.74 o -3 -7 5 26.30 25.93 1.39 o -2 -7 5 1.03 1.89 0.41 o -1 -7 5 46.14 46.80 1.66 o 0 -7 5 30.78 33.20 1.52 o -3 -6 5 105.88 115.83 2.61 o -2 -6 5 119.56 112.10 2.21 o -1 -6 5 68.57 75.50 1.87 o 0 -6 5 234.68 208.61 3.36 o -2 -5 5 55.69 48.95 1.21 o 0 -2 5 321.57 454.34 3.69 o -2 -1 5 2.70 1.92 0.25 o 0 -1 5 360.83 349.27 3.21 o -2 0 5 4.63 1.20 0.28 o -1 0 5 10.73 9.24 0.42 o 0 0 5 83.07 77.87 1.87 o -2 1 5 20.52 17.18 1.02 o -1 1 5 59.57 58.26 1.24 o 0 1 5 853.76 832.26 7.08 o -2 2 5 271.04 261.88 4.38 o -1 2 5 811.00 835.81 5.43 o 0 2 5 2398.39 2467.53 9.63 o 1 2 5 10.02 12.01 1.27 o -2 3 5 73.05 78.83 2.75 o -1 3 5 465.33 509.08 4.76 o 0 3 5 84.36 65.11 1.75 o 1 3 5 244.80 261.67 5.58 o -2 4 5 26.38 20.76 1.10 o -1 4 5 443.97 467.40 5.03 o 0 4 5 617.08 620.15 5.76 o 1 4 5 12.69 12.79 1.36 o -2 5 5 29.87 29.20 1.91 o -1 5 5 353.30 352.84 6.64 o 0 5 5 65.73 75.34 3.19 o 1 5 5 81.75 104.76 3.90 o -2 6 5 58.75 61.13 2.14 o -1 6 5 370.33 367.65 5.26 o 0 6 5 148.49 140.18 3.24 o 1 6 5 54.99 65.73 2.30 o -2 7 5 12.71 10.29 1.41 o -1 7 5 44.78 47.41 2.91 o 0 7 5 44.71 41.91 2.72 o 1 7 5 144.85 145.49 5.16 o 2 7 5 75.13 58.00 3.57 o -2 8 5 26.54 23.72 1.55 o -1 8 5 17.38 18.27 1.38 o 0 8 5 36.98 35.67 1.92 o 1 8 5 96.00 104.19 3.24 o -4 -8 6 3.94 2.57 0.52 o -3 -8 6 137.29 147.50 3.05 o -4 -7 6 69.92 61.47 1.93 o -3 -7 6 13.33 17.04 0.95 o 0 -7 6 30.86 31.05 1.29 o -3 -6 6 1.38 0.62 0.24 < 0 -6 6 13.48 9.28 0.64 o -3 -5 6 56.16 64.94 1.32 o 0 -5 6 26.66 20.47 0.76 o 0 -2 6 152.09 150.42 1.74 o -2 -1 6 408.16 403.11 2.96 o 0 -1 6 449.84 453.40 3.93 o -3 0 6 132.00 132.52 2.70 o -2 0 6 157.83 142.88 2.49 o -1 0 6 451.81 477.58 4.31 o 0 0 6 29.38 27.32 1.19 o -3 1 6 214.21 230.02 4.09 o -2 1 6 166.26 161.65 3.21 o -1 1 6 19.72 20.65 0.80 o 0 1 6 0.03 0.05 0.29 < -3 2 6 89.58 91.83 2.89 o -2 2 6 10.04 11.50 1.02 o -1 2 6 86.12 82.84 1.79 o 0 2 6 40.99 54.50 2.16 o 1 2 6 35.38 36.41 2.31 o -3 3 6 71.36 67.06 2.71 o -2 3 6 66.28 70.60 2.70 o -1 3 6 66.58 75.52 1.91 o 0 3 6 74.82 77.63 1.96 o 1 3 6 0.64 3.23 0.83 o -3 4 6 147.52 143.04 4.30 o -2 4 6 183.64 196.54 3.35 o -1 4 6 292.89 307.92 4.18 o 0 4 6 58.08 51.05 1.76 o 1 4 6 9.21 16.37 1.63 o -3 5 6 5.04 5.91 0.98 o -2 5 6 122.95 129.83 2.96 o -1 5 6 38.45 39.31 1.65 o 0 5 6 81.29 70.56 2.19 o 1 5 6 10.18 8.47 1.28 o -2 6 6 142.26 157.73 3.50 o -1 6 6 81.26 78.00 2.49 o 0 6 6 1.32 0.27 0.39 < 1 6 6 58.06 72.37 2.50 o -2 7 6 147.10 134.18 3.46 o -1 7 6 103.79 110.36 3.12 o 0 7 6 1.38 0.60 0.58 < 1 7 6 10.60 8.07 0.97 o -1 8 6 63.83 60.76 2.49 o -4 -6 7 154.08 164.13 2.45 o -4 -5 7 12.57 12.94 0.61 o 0 -2 7 37.55 38.24 0.84 o -3 -1 7 20.22 19.76 0.86 o 0 -1 7 210.88 215.00 2.77 o -3 0 7 1.34 1.19 0.34 o -2 0 7 3.15 3.82 0.43 o -1 0 7 17.29 14.39 0.84 o 0 0 7 206.61 188.52 3.13 o -3 1 7 332.59 346.48 4.88 o -2 1 7 7.32 8.10 0.76 o 0 1 7 67.25 65.19 2.13 o -1 2 7 65.44 72.31 2.40 o 0 2 7 70.57 69.18 2.46 o 1 2 7 143.68 239.08 6.05 o -3 3 7 12.27 8.25 1.01 o -2 3 7 0.16 0.23 0.42 < -1 3 7 0.27 1.74 0.40 o 0 3 7 108.65 109.29 3.39 o 1 3 7 311.80 414.75 8.03 o -2 4 7 18.75 17.72 1.53 o -1 4 7 20.28 18.87 1.52 o 0 4 7 3.79 2.87 0.76 o -3 5 7 48.36 36.45 2.38 o -2 5 7 0.19 0.46 0.40 < -1 5 7 18.86 24.17 1.33 o 0 5 7 16.12 15.43 1.11 o 1 5 7 364.76 434.07 9.00 o -3 6 7 63.74 62.62 3.32 o -2 6 7 163.03 196.47 3.95 o -1 6 7 74.36 72.53 2.39 o 0 6 7 195.77 210.38 4.14 o 1 6 7 33.76 42.51 2.94 o -3 7 7 110.62 128.49 5.05 o -2 7 7 4.23 5.63 0.84 o -1 7 7 15.49 15.42 1.24 o 0 7 7 43.55 38.82 1.93 o 1 7 7 2.83 1.05 0.79 < -4 -2 8 23.80 29.58 0.94 o 0 -1 8 96.12 95.19 1.84 o -3 0 8 25.63 27.19 1.20 o -3 1 8 0.86 1.22 0.41 < -2 1 8 111.96 131.62 2.79 o -1 1 8 24.74 21.10 1.14 o 0 1 8 22.77 22.32 1.28 o -3 2 8 6.34 3.21 0.65 o -2 2 8 21.84 27.61 1.52 o -1 2 8 147.64 167.43 3.58 o 0 2 8 17.27 13.58 1.15 o -3 3 8 18.93 22.75 1.61 o -2 3 8 169.08 198.88 4.48 o -1 3 8 89.40 99.07 2.23 o 0 3 8 226.43 238.99 5.08 o 1 3 8 8.20 14.49 1.62 o -3 4 8 255.57 308.79 6.25 o -2 4 8 73.16 72.93 2.99 o -1 4 8 36.21 37.23 1.53 o 0 4 8 57.01 50.32 2.55 o 1 4 8 15.97 21.98 2.14 o -3 5 8 4.41 3.17 0.84 o -2 5 8 0.45 0.68 0.41 < -1 5 8 20.47 25.72 1.36 o 0 5 8 93.03 79.19 3.44 o 1 5 8 50.47 64.77 3.73 o -3 6 8 22.32 29.97 2.31 o -2 6 8 83.35 95.99 2.77 o -1 6 8 50.32 48.31 1.98 o 0 6 8 1.94 3.29 0.66 o 1 6 8 0.30 1.81 1.06 < -3 1 9 206.85 212.47 3.67 o -3 2 9 84.46 98.48 3.01 o -3 3 9 0.49 0.21 0.39 < -2 3 9 7.01 5.56 0.86 o -1 3 9 6.95 5.81 0.80 o -3 4 9 15.17 14.60 1.40 o -2 4 9 5.87 9.59 1.16 o -1 4 9 4.23 5.18 0.62 o 0 4 9 13.88 11.61 1.29 o -3 5 9 87.82 79.37 3.31 o -2 5 9 14.36 16.67 1.58 o -1 5 9 11.98 12.47 1.00 o 0 5 9 0.03 0.29 0.58 < -3 6 9 37.32 31.90 2.26 o -2 6 9 37.41 39.71 1.79 o -1 6 9 3.65 1.12 0.48 < 0 6 9 30.12 34.00 2.44 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 2022901