#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:21:39 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286867 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022900.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_2022900 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 90.770(2) _cell_angle_beta 101.940(10) _cell_angle_gamma 86.747(8) _cell_formula_units_Z 2 _cell_length_a 6.639(2) _cell_length_b 8.3489(2) _cell_length_c 6.4786(2) _cell_measurement_pressure 101 _cell_measurement_reflns_used 767 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 19.0130 _cell_measurement_theta_min 2.3340 _cell_volume 350.76(11) _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 101 _diffrn_ambient_temperature 293(1) _diffrn_detector 'Eiger2 9M CdTe' _diffrn_measured_fraction_theta_full 0.31 _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 -0.0631869000 _diffrn_orient_matrix_UB_12 0.0057189000 _diffrn_orient_matrix_UB_13 -0.0119038000 _diffrn_orient_matrix_UB_21 0.0041119000 _diffrn_orient_matrix_UB_22 0.0460895000 _diffrn_orient_matrix_UB_23 0.0228065000 _diffrn_orient_matrix_UB_31 -0.0000155000 _diffrn_orient_matrix_UB_32 0.0164392000 _diffrn_orient_matrix_UB_33 -0.0594617000 _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 0.0101 _diffrn_reflns_av_unetI/netI 0.0163 _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 767 _diffrn_reflns_theta_full 9.86 _diffrn_reflns_theta_max 19.32 _diffrn_reflns_theta_min 2.34 _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 0.210 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.1166 _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 0.33 _refine_diff_density_min -0.22 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 4.21 _refine_ls_goodness_of_fit_ref 4.10 _refine_ls_hydrogen_treatment undef _refine_ls_number_constraints 0 _refine_ls_number_parameters 53 _refine_ls_number_reflns 522 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0511 _refine_ls_R_factor_gt 0.0497 _refine_ls_shift/su_max 0.0084 _refine_ls_shift/su_mean 0.0022 _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 0.0671 _refine_ls_wR_factor_ref 0.0675 _reflns_number_gt 493 _reflns_number_total 522 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dk5106sup1.cif _cod_data_source_block I_0.0001GPa _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 2022900 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 0.0115(4) 0.37607(9) 0.24452(14) Uiso 0.0143(3) 2 1 d . . . B1 B 0.311(3) 0.7984(5) 0.4840(9) Uiso 0.0153(9) 2 1 d . . . B2 B 0.278(3) 0.6341(6) 0.1633(9) Uiso 0.0156(10) 2 1 d . . . B3 B 0.042(2) 0.2644(5) 0.6997(8) Uiso 0.0151(9) 2 1 d . . . O1 O 0.4062(17) 0.7351(4) 0.3282(6) Uiso 0.0200(7) 2 1 d . . . O2 O 0.4294(16) 0.8873(4) 0.6479(6) Uiso 0.0195(7) 2 1 d . . . O3 O 0.1144(16) 0.7781(4) 0.4910(6) Uiso 0.0171(7) 2 1 d . . . O4 O 0.3346(16) 0.4609(4) 0.2050(5) Uiso 0.0201(7) 2 1 d . . . O5 O 0.0595(19) 0.6517(4) 0.1479(6) Uiso 0.0159(7) 2 1 d . . . O6 O 0.1744(16) 0.3795(4) 0.6199(5) Uiso 0.0164(6) 2 1 d . . . O7 O 0.1520(16) 0.1061(4) 0.2114(5) Uiso 0.0199(7) 2 1 d . . . O8 O 0.1546(17) 0.1222(4) 0.7978(6) Uiso 0.0196(7) 2 1 d . . . O9 O 0.3295(17) 0.6713(4) 0.9567(5) Uiso 0.0180(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_565 100.6(3) ? B2 Ca O3 . . 2_566 147.01(18) ? B2 Ca O4 . . . 29.5(3) ? B2 Ca O5 . . . 28.5(4) ? B2 Ca O5 . . 2_565 83.3(2) ? B2 Ca O6 . . . 90.1(2) ? B2 Ca O6 . . 2_566 79.9(3) ? B2 Ca O7 . . . 114.9(4) ? B2 Ca O9 . . 2_566 125.8(2) ? B2 Ca O3 2_565 . 2_566 110.1(3) ? B2 Ca O4 2_565 . . 111.2(3) ? B2 Ca O5 2_565 . . 85.2(2) ? B2 Ca O5 2_565 . 2_565 29.2(4) ? B2 Ca O6 2_565 . . 165.6(4) ? B2 Ca O6 2_565 . 2_566 94.5(3) ? B2 Ca O7 2_565 . . 93.6(2) ? B2 Ca O9 2_565 . 2_566 30.4(4) ? O3 Ca O4 2_566 . . 135.7(2) ? O3 Ca O5 2_566 . . 141.5(2) ? O3 Ca O5 2_566 . 2_565 129.7(2) ? O3 Ca O6 2_566 . . 57.7(3) ? O3 Ca O6 2_566 . 2_566 85.8(2) ? O3 Ca O7 2_566 . . 75.6(2) ? O3 Ca O9 2_566 . 2_566 81.2(2) ? O4 Ca O5 . . . 57.8(3) ? O4 Ca O5 . . 2_565 84.6(3) ? O4 Ca O6 . . . 82.9(3) ? O4 Ca O6 . . 2_566 106.1(2) ? O4 Ca O7 . . . 86.4(3) ? O4 Ca O9 . . 2_566 141.56(18) ? O5 Ca O5 . . 2_565 80.34(13) ? O5 Ca O6 . . . 100.24(15) ? O5 Ca O6 . . 2_566 57.2(3) ? O5 Ca O7 . . . 140.4(3) ? O5 Ca O9 . . 2_566 102.6(3) ? O5 Ca O6 2_565 . . 164.7(4) ? O5 Ca O6 2_565 . 2_566 114.47(19) ? O5 Ca O7 2_565 . . 79.80(15) ? O5 Ca O9 2_565 . 2_566 58.3(3) ? O6 Ca O6 . . 2_566 77.68(19) ? O6 Ca O7 . . . 90.60(15) ? O6 Ca O9 . . 2_566 135.4(3) ? O6 Ca O7 2_566 . . 161.4(2) ? O6 Ca O9 2_566 . 2_566 83.3(2) ? O7 Ca O9 . . 2_566 95.5(2) ? B2 B1 B3 . . 2_566 62.7(6) ? B2 B1 O1 . . . 33.2(6) ? B2 B1 O2 . . . 151.4(12) ? B2 B1 O3 . . . 90.6(6) ? B2 B1 O5 . . . 31.1(5) ? B3 B1 O1 2_566 . . 95.0(6) ? B3 B1 O2 2_566 . . 145.4(10) ? B3 B1 O3 2_566 . . 30.5(4) ? B3 B1 O5 2_566 . . 31.6(3) ? O1 B1 O2 . . . 118.3(13) ? O1 B1 O3 . . . 123.8(8) ? O1 B1 O5 . . . 63.6(5) ? O2 B1 O3 . . . 117.9(9) ? O2 B1 O5 . . . 174.5(5) ? O3 B1 O5 . . . 60.6(4) ? Ca B2 Ca . . 2_565 79.4(4) ? Ca B2 B1 . . . 102.9(5) ? Ca B2 B3 . . 2_566 65.6(4) ? Ca B2 O1 . . . 125.9(5) ? Ca B2 O3 . . . 80.3(4) ? Ca B2 O4 . . . 51.4(6) ? Ca B2 O5 . . . 54.5(4) ? Ca B2 O9 . . 1_554 126.1(5) ? Ca B2 B1 2_565 . . 136.1(6) ? Ca B2 B3 2_565 . 2_566 83.8(5) ? Ca B2 O1 2_565 . . 147.3(3) ? Ca B2 O3 2_565 . . 114.8(6) ? Ca B2 O4 2_565 . . 101.8(4) ? Ca B2 O5 2_565 . . 58.3(4) ? Ca B2 O9 2_565 . 1_554 55.3(5) ? B1 B2 B3 . . 2_566 59.3(5) ? B1 B2 O1 . . . 30.2(6) ? B1 B2 O3 . . . 28.5(5) ? B1 B2 O4 . . . 113.7(4) ? B1 B2 O5 . . . 86.9(7) ? B1 B2 O9 . . 1_554 129.4(6) ? B3 B2 O1 2_566 . . 88.7(7) ? B3 B2 O3 2_566 . . 31.9(3) ? B3 B2 O4 2_566 . . 113.6(9) ? B3 B2 O5 2_566 . . 27.7(3) ? B3 B2 O9 2_566 . 1_554 127.2(8) ? O1 B2 O3 . . . 58.7(6) ? O1 B2 O4 . . . 110.4(8) ? O1 B2 O5 . . . 116.0(8) ? O1 B2 O9 . . 1_554 107.6(10) ? O3 B2 O4 . . . 111.4(5) ? O3 B2 O5 . . . 59.4(5) ? O3 B2 O9 . . 1_554 141.6(4) ? O4 B2 O5 . . . 105.6(10) ? O4 B2 O9 . . 1_554 107.0(7) ? O5 B2 O9 . . 1_554 110.0(8) ? B1 B3 B2 2_566 . 2_566 58.0(5) ? B1 B3 O1 2_566 . 2_566 27.8(3) ? B1 B3 O3 2_566 . 2_566 27.0(5) ? B1 B3 O5 2_566 . 2_566 85.2(9) ? B1 B3 O6 2_566 . . 124.7(5) ? B1 B3 O8 2_566 . . 110.7(6) ? B2 B3 O1 2_566 . 2_566 30.6(3) ? B2 B3 O3 2_566 . 2_566 82.9(8) ? B2 B3 O5 2_566 . 2_566 27.1(6) ? B2 B3 O6 2_566 . . 120.8(5) ? B2 B3 O8 2_566 . . 117.2(7) ? O1 B3 O3 2_566 . 2_566 54.1(6) ? O1 B3 O5 2_566 . 2_566 57.5(7) ? O1 B3 O6 2_566 . . 131.9(6) ? O1 B3 O8 2_566 . . 113.8(8) ? O3 B3 O5 2_566 . 2_566 109.7(11) ? O3 B3 O6 2_566 . . 104.5(5) ? O3 B3 O8 2_566 . . 111.0(4) ? O5 B3 O6 2_566 . . 108.4(5) ? O5 B3 O8 2_566 . . 109.0(5) ? O6 B3 O8 . . . 114.1(12) ? B1 O1 B2 . . . 116.5(12) ? B1 O1 B3 . . 2_566 57.1(7) ? B1 O1 O2 . . . 31.2(7) ? B1 O1 O3 . . . 27.6(7) ? B1 O1 O4 . . . 118.5(7) ? B1 O1 O5 . . . 86.6(8) ? B1 O1 O6 . . 2_666 126.4(7) ? B1 O1 O9 . . 1_554 140.4(8) ? B2 O1 B3 . . 2_566 60.6(8) ? B2 O1 O2 . . . 147.7(10) ? B2 O1 O3 . . . 88.9(8) ? B2 O1 O4 . . . 34.6(3) ? B2 O1 O5 . . . 31.2(7) ? B2 O1 O6 . . 2_666 108.3(7) ? B2 O1 O9 . . 1_554 36.0(5) ? B3 O1 O2 2_566 . . 88.0(4) ? B3 O1 O3 2_566 . . 30.3(2) ? B3 O1 O4 2_566 . . 78.7(4) ? B3 O1 O5 2_566 . . 29.6(2) ? B3 O1 O6 2_566 . 2_666 160.2(2) ? B3 O1 O9 2_566 . 1_554 85.7(4) ? O2 O1 O3 . . . 58.8(3) ? O2 O1 O4 . . . 138.2(3) ? O2 O1 O5 . . . 117.6(5) ? O2 O1 O6 . . 2_666 99.1(4) ? O2 O1 O9 . . 1_554 159.8(2) ? O3 O1 O4 . . . 96.7(4) ? O3 O1 O5 . . . 59.2(3) ? O3 O1 O6 . . 2_666 146.4(2) ? O3 O1 O9 . . 1_554 115.9(5) ? O4 O1 O5 . . . 56.2(3) ? O4 O1 O6 . . 2_666 83.8(3) ? O4 O1 O9 . . 1_554 58.86(15) ? O5 O1 O6 . . 2_666 138.4(2) ? O5 O1 O9 . . 1_554 58.4(3) ? O6 O1 O9 2_666 . 1_554 93.2(4) ? B1 O2 O1 . . . 30.5(7) ? B1 O2 O3 . . . 30.1(7) ? B1 O2 O7 . . 2_666 131.0(8) ? B1 O2 O8 . . 1_565 108.1(8) ? B1 O2 O9 . . . 89.8(5) ? O1 O2 O3 . . . 60.6(3) ? O1 O2 O7 . . 2_666 101.8(4) ? O1 O2 O8 . . 1_565 133.6(4) ? O1 O2 O9 . . . 106.0(2) ? O3 O2 O7 . . 2_666 157.0(3) ? O3 O2 O8 . . 1_565 81.8(4) ? O3 O2 O9 . . . 73.3(3) ? O7 O2 O8 2_666 . 1_565 120.3(2) ? O7 O2 O9 2_666 . . 100.2(3) ? O8 O2 O9 1_565 . . 86.0(3) ? Ca O3 B1 2_566 . . 126.7(4) ? Ca O3 B2 2_566 . . 123.17(19) ? Ca O3 B3 2_566 . 2_566 98.7(6) ? Ca O3 O1 2_566 . . 132.2(3) ? Ca O3 O2 2_566 . . 109.6(2) ? Ca O3 O5 2_566 . . 113.1(3) ? Ca O3 O6 2_566 . 2_566 60.9(2) ? Ca O3 O7 2_566 . 2_566 51.44(17) ? Ca O3 O8 2_566 . 2_566 114.1(5) ? B1 O3 B2 . . . 60.9(5) ? B1 O3 B3 . . 2_566 122.5(7) ? B1 O3 O1 . . . 28.6(3) ? B1 O3 O2 . . . 32.0(3) ? B1 O3 O5 . . . 90.6(5) ? B1 O3 O6 . . 2_566 146.2(4) ? B1 O3 O7 . . 2_566 132.9(4) ? B1 O3 O8 . . 2_566 118.9(4) ? B2 O3 B3 . . 2_566 65.2(7) ? B2 O3 O1 . . . 32.4(4) ? B2 O3 O2 . . . 92.9(5) ? B2 O3 O5 . . . 30.7(5) ? B2 O3 O6 . . 2_566 87.0(4) ? B2 O3 O7 . . 2_566 166.2(5) ? B2 O3 O8 . . 2_566 83.0(3) ? B3 O3 O1 2_566 . . 95.6(6) ? B3 O3 O2 2_566 . . 151.0(7) ? B3 O3 O5 2_566 . . 34.7(6) ? B3 O3 O6 2_566 . 2_566 37.8(5) ? B3 O3 O7 2_566 . 2_566 101.8(7) ? B3 O3 O8 2_566 . 2_566 33.9(3) ? O1 O3 O2 . . . 60.6(3) ? O1 O3 O5 . . . 62.3(4) ? O1 O3 O6 . . 2_566 118.8(3) ? O1 O3 O7 . . 2_566 161.5(3) ? O1 O3 O8 . . 2_566 102.9(3) ? O2 O3 O5 . . . 122.4(5) ? O2 O3 O6 . . 2_566 167.7(2) ? O2 O3 O7 . . 2_566 100.9(2) ? O2 O3 O8 . . 2_566 130.1(3) ? O5 O3 O6 . . 2_566 60.2(3) ? O5 O3 O7 . . 2_566 135.9(5) ? O5 O3 O8 . . 2_566 58.5(3) ? O6 O3 O7 2_566 . 2_566 79.4(4) ? O6 O3 O8 2_566 . 2_566 62.1(3) ? O7 O3 O8 2_566 . 2_566 88.4(4) ? Ca O4 B2 . . . 99.2(9) ? Ca O4 O1 . . . 114.5(4) ? Ca O4 O5 . . . 63.0(4) ? Ca O4 O9 . . 1_554 116.6(4) ? Ca O4 O9 . . 2_666 136.34(18) ? B2 O4 O1 . . . 35.0(5) ? B2 O4 O5 . . . 36.4(8) ? B2 O4 O9 . . 1_554 36.5(5) ? B2 O4 O9 . . 2_666 116.7(8) ? O1 O4 O5 . . . 62.7(3) ? O1 O4 O9 . . 1_554 59.73(15) ? O1 O4 O9 . . 2_666 109.1(5) ? O5 O4 O9 . . 1_554 61.0(3) ? O5 O4 O9 . . 2_666 144.4(3) ? O9 O4 O9 1_554 . 2_666 84.6(3) ? Ca O5 Ca . . 2_565 99.66(14) ? Ca O5 B1 . . . 109.32(19) ? Ca O5 B2 . . . 97.0(3) ? Ca O5 B3 . . 2_566 98.5(5) ? Ca O5 O1 . . . 110.3(3) ? Ca O5 O3 . . . 100.34(19) ? Ca O5 O4 . . . 59.2(2) ? Ca O5 O6 . . 2_566 63.8(2) ? Ca O5 O8 . . 2_566 125.0(5) ? Ca O5 O9 . . 1_554 113.3(3) ? Ca O5 B1 2_565 . . 142.8(5) ? Ca O5 B2 2_565 . . 92.4(4) ? Ca O5 B3 2_565 . 2_566 135.4(6) ? Ca O5 O1 2_565 . . 117.9(4) ? Ca O5 O3 2_565 . . 159.43(16) ? Ca O5 O4 2_565 . . 94.6(3) ? Ca O5 O6 2_565 . 2_566 127.8(5) ? Ca O5 O8 2_565 . 2_566 103.1(2) ? Ca O5 O9 2_565 . 1_554 59.2(2) ? B1 O5 B2 . . . 62.0(5) ? B1 O5 B3 . . 2_566 63.2(7) ? B1 O5 O1 . . . 29.8(4) ? B1 O5 O3 . . . 28.8(4) ? B1 O5 O4 . . . 81.3(4) ? B1 O5 O6 . . 2_566 86.6(4) ? B1 O5 O8 . . 2_566 79.1(3) ? B1 O5 O9 . . 1_554 87.6(5) ? B2 O5 B3 . . 2_566 125.2(7) ? B2 O5 O1 . . . 32.9(3) ? B2 O5 O3 . . . 89.9(5) ? B2 O5 O4 . . . 38.0(3) ? B2 O5 O6 . . 2_566 136.4(4) ? B2 O5 O8 . . 2_566 130.8(4) ? B2 O5 O9 . . 1_554 35.8(4) ? B3 O5 O1 2_566 . . 92.8(6) ? B3 O5 O3 2_566 . . 35.6(6) ? B3 O5 O4 2_566 . . 129.4(4) ? B3 O5 O6 2_566 . 2_566 36.4(5) ? B3 O5 O8 2_566 . 2_566 35.3(3) ? B3 O5 O9 2_566 . 1_554 142.9(6) ? O1 O5 O3 . . . 58.5(3) ? O1 O5 O4 . . . 61.1(3) ? O1 O5 O6 . . 2_566 114.1(3) ? O1 O5 O8 . . 2_566 101.9(3) ? O1 O5 O9 . . 1_554 59.2(3) ? O3 O5 O4 . . . 99.7(3) ? O3 O5 O6 . . 2_566 58.9(3) ? O3 O5 O8 . . 2_566 60.9(2) ? O3 O5 O9 . . 1_554 116.0(5) ? O4 O5 O6 . . 2_566 112.8(3) ? O4 O5 O8 . . 2_566 160.1(3) ? O4 O5 O9 . . 1_554 60.9(3) ? O6 O5 O8 2_566 . 2_566 62.5(3) ? O6 O5 O9 2_566 . 1_554 172.1(4) ? O8 O5 O9 2_566 . 1_554 121.5(3) ? Ca O6 Ca . . 2_566 102.3(2) ? Ca O6 B3 . . . 99.0(4) ? Ca O6 O1 . . 2_666 109.3(3) ? Ca O6 O3 . . 2_566 61.44(19) ? Ca O6 O5 . . 2_566 114.1(4) ? Ca O6 O8 . . . 112.8(2) ? Ca O6 B3 2_566 . . 92.6(5) ? Ca O6 O1 2_566 . 2_666 134.6(3) ? Ca O6 O3 2_566 . 2_566 98.4(4) ? Ca O6 O5 2_566 . 2_566 59.0(2) ? Ca O6 O8 2_566 . . 115.8(3) ? B3 O6 O1 . . 2_666 113.1(5) ? B3 O6 O3 . . 2_566 37.6(4) ? B3 O6 O5 . . 2_566 35.2(4) ? B3 O6 O8 . . . 32.2(5) ? O1 O6 O3 2_666 . 2_566 125.1(2) ? O1 O6 O5 2_666 . 2_566 128.6(2) ? O1 O6 O8 2_666 . . 80.9(3) ? O3 O6 O5 2_566 . 2_566 60.8(3) ? O3 O6 O8 2_566 . . 60.0(3) ? O5 O6 O8 2_566 . . 58.0(3) ? Ca O7 O2 . . 2_666 106.6(2) ? Ca O7 O3 . . 2_566 52.92(16) ? Ca O7 O8 . . 1_554 96.47(15) ? Ca O7 O8 . . 2_556 111.1(4) ? O2 O7 O3 2_666 . 2_566 117.2(2) ? O2 O7 O8 2_666 . 1_554 96.5(4) ? O2 O7 O8 2_666 . 2_556 136.4(2) ? O3 O7 O8 2_566 . 1_554 138.6(4) ? O3 O7 O8 2_566 . 2_556 72.6(3) ? O8 O7 O8 1_554 . 2_556 100.1(3) ? B3 O8 O2 . . 1_545 131.4(5) ? B3 O8 O3 . . 2_566 35.2(4) ? B3 O8 O5 . . 2_566 35.7(4) ? B3 O8 O6 . . . 33.6(7) ? B3 O8 O7 . . 1_556 112.4(5) ? B3 O8 O7 . . 2_556 104.8(8) ? O2 O8 O3 1_545 . 2_566 110.7(2) ? O2 O8 O5 1_545 . 2_566 166.7(3) ? O2 O8 O6 1_545 . . 107.8(4) ? O2 O8 O7 1_545 . 1_556 115.3(2) ? O2 O8 O7 1_545 . 2_556 92.1(2) ? O3 O8 O5 2_566 . 2_566 60.6(2) ? O3 O8 O6 2_566 . . 57.9(3) ? O3 O8 O7 2_566 . 1_556 129.4(5) ? O3 O8 O7 2_566 . 2_556 78.3(3) ? O5 O8 O6 2_566 . . 59.4(3) ? O5 O8 O7 2_566 . 1_556 76.9(2) ? O5 O8 O7 2_566 . 2_556 95.5(5) ? O6 O8 O7 . . 1_556 122.13(16) ? O6 O8 O7 . . 2_556 135.8(4) ? O7 O8 O7 1_556 . 2_556 79.9(3) ? Ca O9 B2 2_566 . 1_556 94.2(8) ? Ca O9 O1 2_566 . 1_556 124.4(5) ? Ca O9 O2 2_566 . . 94.8(2) ? Ca O9 O4 2_566 . 1_556 95.1(4) ? Ca O9 O4 2_566 . 2_666 116.75(18) ? Ca O9 O5 2_566 . 1_556 62.5(3) ? B2 O9 O1 1_556 . 1_556 36.4(5) ? B2 O9 O2 1_556 . . 153.4(3) ? B2 O9 O4 1_556 . 1_556 36.5(3) ? B2 O9 O4 1_556 . 2_666 126.8(7) ? B2 O9 O5 1_556 . 1_556 34.2(7) ? O1 O9 O2 1_556 . . 120.9(3) ? O1 O9 O4 1_556 . 1_556 61.41(15) ? O1 O9 O4 1_556 . 2_666 115.2(4) ? O1 O9 O5 1_556 . 1_556 62.4(3) ? O2 O9 O4 . . 1_556 164.8(5) ? O2 O9 O4 . . 2_666 69.8(3) ? O2 O9 O5 . . 1_556 137.0(4) ? O4 O9 O4 1_556 . 2_666 95.4(3) ? O4 O9 O5 1_556 . 1_556 58.2(3) ? O4 O9 O5 2_666 . 1_556 152.14(18) ? 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 . . 2.983(14) ? Ca B2 . 2_565 2.932(10) ? Ca O3 . 2_566 2.463(7) ? Ca O4 . . 2.361(11) ? Ca O5 . . 2.448(4) ? Ca O5 . 2_565 2.498(4) ? Ca O6 . . 2.449(4) ? Ca O6 . 2_566 2.564(6) ? Ca O7 . . 2.414(5) ? Ca O9 . 2_566 2.418(10) ? B1 B2 . . 2.453(8) ? B1 B3 . 2_566 2.48(2) ? B1 O1 . . 1.381(13) ? B1 O2 . . 1.412(10) ? B1 O3 . . 1.34(2) ? B1 O5 . . 2.773(11) ? B2 B3 . 2_566 2.57(2) ? B2 O1 . . 1.502(11) ? B2 O3 . . 2.806(13) ? B2 O4 . . 1.487(7) ? B2 O5 . . 1.43(2) ? B2 O9 . 1_554 1.489(12) ? B3 O1 . 2_566 2.95(2) ? B3 O3 . 2_566 1.495(12) ? B3 O5 . 2_566 1.459(13) ? B3 O6 . . 1.501(14) ? B3 O8 . . 1.446(9) ? O1 O2 . . 2.398(5) ? O1 O3 . . 2.398(14) ? O1 O4 . . 2.453(5) ? O1 O5 . . 2.489(14) ? O1 O6 . 2_666 2.846(14) ? O1 O9 . 1_554 2.413(5) ? O2 O3 . . 2.356(13) ? O2 O7 . 2_666 2.743(14) ? O2 O8 . 1_565 2.897(11) ? O2 O9 . . 2.912(8) ? O3 O5 . . 2.416(5) ? O3 O6 . 2_566 2.370(12) ? O3 O7 . 2_566 2.991(11) ? O3 O8 . 2_566 2.423(9) ? O4 O5 . . 2.327(12) ? O4 O9 . 1_554 2.391(5) ? O4 O9 . 2_666 2.819(13) ? O5 O6 . 2_566 2.401(13) ? O5 O8 . 2_566 2.365(10) ? O5 O9 . 1_554 2.394(15) ? O6 O8 . . 2.474(5) ? O7 O8 . 1_554 2.688(6) ? O7 O8 . 2_556 2.858(12) ? 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 1110.05 1109.06 11.07 o 1 2 0 386.12 385.07 4.15 o 0 3 0 486.18 477.33 5.23 o 1 3 0 123.71 185.05 2.37 o 0 4 0 2397.86 2406.89 23.97 o -1 5 0 604.39 454.98 7.76 o 0 5 0 1.60 0.53 0.21 < 1 5 0 459.34 355.99 4.38 o 2 5 0 570.26 530.61 6.18 o -1 6 0 156.95 184.20 2.84 o 0 6 0 32.50 37.90 1.07 o 1 6 0 120.25 129.24 2.23 o 2 6 0 7.28 3.50 0.39 o -1 7 0 561.75 477.38 5.99 o 0 7 0 365.50 382.02 5.01 o 1 7 0 95.00 91.77 1.92 o 2 7 0 138.44 155.40 2.67 o -1 8 0 460.80 431.74 5.72 o 0 8 0 739.87 749.02 8.82 o 1 8 0 211.06 221.40 3.53 o 2 8 0 115.80 119.16 2.40 o -1 9 0 16.62 19.37 0.98 o 0 9 0 5.81 6.50 0.60 o 1 9 0 119.17 129.43 2.64 o 2 9 0 105.54 105.72 2.36 o 3 9 0 57.94 49.85 2.19 o -1 10 0 17.27 10.10 1.08 o 0 10 0 0.22 0.23 0.48 < 1 10 0 12.56 13.34 1.22 o 2 10 0 0.33 0.40 0.58 < 3 10 0 0.56 0.63 0.44 < 0 11 0 113.91 110.85 3.68 o 1 11 0 0.23 0.29 0.35 < -3 -11 1 44.29 44.65 1.55 o -2 -11 1 112.51 109.76 2.57 o -1 -11 1 103.51 100.64 2.38 o 0 -11 1 100.75 95.68 2.32 o 1 -11 1 43.31 36.26 2.15 o -3 -10 1 205.32 218.55 3.73 o -2 -10 1 94.43 94.96 2.24 o -1 -10 1 246.24 234.95 3.88 o 0 -10 1 103.24 111.94 2.45 o 1 -10 1 31.48 24.13 1.68 o -3 -9 1 47.61 48.85 2.13 o -2 -9 1 122.74 122.12 3.41 o -1 -9 1 42.57 48.12 2.04 o 0 -9 1 9.13 15.35 1.18 o 1 -9 1 0.14 0.57 0.45 < -3 -8 1 14.17 8.54 0.85 o -2 -8 1 6.25 6.93 0.55 o -1 -8 1 77.86 69.75 1.69 o 0 -8 1 109.21 94.98 1.99 o 1 -8 1 38.14 29.64 1.57 o -2 -7 1 817.12 752.94 12.22 o -1 -7 1 98.41 87.47 2.55 o 0 -7 1 4.35 3.15 0.54 o -2 -6 1 683.39 745.03 8.36 o -1 -6 1 518.23 583.15 6.71 o 0 -6 1 366.45 331.46 4.22 o 1 -6 1 262.77 278.23 5.37 o -2 -5 1 197.94 199.19 2.78 o -1 -5 1 856.22 919.03 9.76 o 0 -5 1 404.80 376.99 4.52 o 1 -5 1 2.86 1.43 0.35 o -1 -4 1 182.42 202.87 2.63 o 0 -4 1 539.87 588.44 6.38 o 0 -3 1 3586.16 3776.07 36.75 o -1 -2 1 2563.12 2375.94 32.71 o 0 -2 1 216.98 240.28 2.62 o 0 1 1 115.64 133.27 1.58 o 0 2 1 449.78 392.75 4.29 o 1 2 1 101.15 147.82 2.76 o -1 3 1 259.39 225.26 4.02 o 0 3 1 391.69 500.88 7.80 o 1 3 1 20.17 28.78 1.05 o -1 4 1 177.84 185.97 2.60 o 0 4 1 51.85 39.91 0.98 o 1 4 1 16.76 33.79 0.90 o -1 5 1 100.38 106.59 2.71 o 0 5 1 60.48 67.38 2.02 o 1 5 1 212.77 248.71 4.80 o 2 5 1 1073.09 1003.45 15.30 o -1 6 1 626.80 675.90 7.85 o 0 6 1 100.11 93.83 1.86 o 1 6 1 220.10 224.05 3.36 o 2 6 1 525.17 515.90 6.33 o -1 7 1 59.74 56.06 1.51 o 0 7 1 22.62 21.53 0.90 o 1 7 1 436.88 390.46 5.19 o 2 7 1 219.75 198.29 3.26 o -1 8 1 33.76 30.58 1.18 o 0 8 1 7.97 9.81 0.69 o 1 8 1 0.30 0.24 0.50 < 2 8 1 7.80 4.79 0.51 o -1 9 1 22.35 18.96 0.97 o 0 9 1 7.35 4.67 0.57 o 1 9 1 1.60 1.36 0.42 o 2 9 1 128.52 125.68 2.68 o -1 10 1 121.55 114.25 2.63 o 0 10 1 0.04 0.34 0.57 < 1 10 1 130.66 123.50 2.75 o 3 10 1 39.90 33.13 1.87 o -3 -11 2 44.27 53.06 2.39 o -2 -11 2 0.96 1.60 0.44 o -1 -11 2 41.36 42.00 1.44 o 0 -11 2 127.42 120.64 2.56 o 1 -11 2 84.69 102.24 3.59 o -3 -10 2 48.70 41.84 2.04 o -2 -10 2 16.85 11.49 0.76 o -1 -10 2 3.11 0.76 0.35 < 0 -10 2 8.40 7.59 0.63 o 1 -10 2 35.72 50.12 2.37 o -3 -9 2 382.30 405.64 7.78 o -2 -9 2 82.13 87.89 1.95 o -1 -9 2 14.39 18.52 0.86 o 0 -9 2 82.96 76.67 1.79 o 1 -9 2 65.60 65.07 2.54 o -3 -8 2 202.23 204.85 4.57 o -2 -8 2 6.96 4.33 0.44 o -1 -8 2 223.42 234.20 3.46 o 0 -8 2 325.44 330.80 4.45 o 1 -8 2 57.73 45.37 2.02 o -3 -7 2 49.54 59.77 1.98 o -2 -7 2 209.29 218.06 3.19 o -1 -7 2 16.17 12.58 0.62 o 0 -7 2 1.47 1.43 0.27 o 1 -7 2 12.67 12.73 1.05 o -2 -6 2 0.49 0.84 0.32 < -1 -6 2 52.99 53.64 1.69 o 0 -6 2 107.75 104.04 2.57 o -2 -5 2 3.04 5.00 0.49 o -1 -5 2 10.29 12.91 0.71 o -2 -4 2 275.65 237.28 4.13 o -1 -4 2 186.51 167.60 3.07 o 0 -4 2 797.63 765.59 11.26 o -1 -3 2 4.81 2.56 0.17 o 0 -3 2 414.70 385.11 5.85 o -1 -2 2 1374.71 1807.32 24.88 o 0 -2 2 1394.43 1760.46 24.25 o -1 1 2 505.29 576.11 8.43 o -1 2 2 167.46 212.04 2.61 o 0 2 2 1.34 2.65 0.20 o 1 2 2 264.06 330.10 5.36 o -1 3 2 1437.33 1715.67 17.34 o 0 3 2 15.61 16.85 0.58 o 1 3 2 900.86 1101.39 11.49 o -1 4 2 817.04 741.71 8.18 o 0 4 2 1466.95 1585.40 16.30 o 1 4 2 2089.37 1999.95 20.31 o -1 5 2 5.09 8.47 0.51 o 0 5 2 91.89 101.34 1.91 o 1 5 2 99.93 73.69 1.58 o 2 5 2 454.27 435.16 7.79 o -1 6 2 0.06 0.03 0.40 < 0 6 2 58.93 56.13 2.05 o 1 6 2 48.89 43.28 1.80 o 2 6 2 5.95 6.02 0.72 o -1 7 2 83.09 81.45 1.92 o 1 7 2 539.06 560.28 7.02 o 2 7 2 0.88 0.60 0.34 < -1 8 2 0.47 1.33 0.52 < 0 8 2 767.53 744.59 12.74 o 1 8 2 775.77 760.89 12.90 o 2 8 2 236.83 245.27 5.65 o -1 9 2 80.40 76.91 2.05 o 0 9 2 106.72 106.71 2.47 o 1 9 2 80.13 75.35 2.04 o 2 9 2 202.37 196.65 3.62 o -1 10 2 25.54 22.94 1.18 o 0 10 2 67.19 61.55 1.91 o 1 10 2 17.15 15.70 1.01 o -3 -12 3 71.74 69.35 2.64 o -2 -12 3 2.03 1.85 0.44 o -1 -12 3 2.98 2.33 0.45 o 0 -12 3 32.71 35.70 1.83 o -2 -11 3 0.35 0.35 0.50 < -1 -11 3 52.38 45.30 2.05 o 0 -11 3 77.86 79.20 2.72 o -3 -10 3 19.78 30.54 1.63 o -2 -10 3 21.15 22.45 1.31 o -1 -10 3 101.34 114.29 3.21 o -3 -9 3 4.18 3.62 0.63 o -2 -9 3 23.29 22.68 0.89 o -1 -9 3 156.18 150.73 2.61 o 0 -9 3 231.20 220.36 4.77 o -3 -8 3 1.70 2.12 0.46 o -2 -8 3 8.10 7.80 0.53 o -1 -8 3 16.22 21.86 0.82 o 0 -8 3 13.79 6.81 0.70 o -3 -7 3 30.59 39.61 1.57 o -2 -7 3 177.09 160.13 2.46 o -1 -7 3 272.46 278.98 3.67 o 0 -7 3 460.75 349.81 6.09 o -3 -6 3 346.19 311.52 5.51 o -2 -6 3 371.55 370.48 4.45 o -1 -6 3 1422.32 1564.38 15.91 o 0 -6 3 705.62 665.09 10.33 o -2 -5 3 22.28 29.11 1.04 o -1 -5 3 954.58 917.79 9.52 o 0 -5 3 0.38 0.68 0.24 < -2 -4 3 39.25 35.77 1.08 o -1 -4 3 372.93 338.01 3.72 o 0 -4 3 232.14 236.34 3.96 o -1 -3 3 390.04 422.09 4.34 o 0 -3 3 154.37 128.86 2.24 o -1 0 3 2505.63 2970.44 40.73 o -1 1 3 651.11 661.51 6.84 o 0 1 3 391.74 382.15 4.17 o -1 2 3 978.46 912.93 9.46 o 0 2 3 1320.42 1473.99 14.87 o 1 2 3 11.82 15.35 0.75 o -1 3 3 2.27 2.58 0.26 o 0 3 3 1355.45 1430.53 14.70 o 1 3 3 919.52 893.41 9.58 o -2 4 3 249.78 240.03 4.70 o -1 4 3 212.14 197.20 2.85 o 0 4 3 2.64 2.21 0.30 o 1 4 3 230.88 228.02 3.23 o -2 5 3 475.99 479.65 8.53 o -1 5 3 126.51 125.18 2.23 o 0 5 3 323.97 384.31 4.94 o 1 5 3 91.94 76.18 1.65 o -2 6 3 167.39 162.30 4.08 o -1 6 3 1497.75 1467.46 15.63 o 0 6 3 232.84 231.85 3.56 o 1 6 3 0.14 0.09 0.24 < 2 6 3 13.88 22.75 1.01 o -2 7 3 3.57 3.84 0.49 o -1 7 3 34.95 32.41 1.17 o 0 7 3 2.14 4.25 0.50 o 1 7 3 101.97 103.98 2.27 o 2 7 3 24.86 15.95 0.87 o -2 8 3 13.14 10.32 0.76 o -1 8 3 78.13 82.28 2.07 o 0 8 3 4.03 3.14 0.52 o 1 8 3 37.82 34.31 1.31 o 2 8 3 63.33 65.77 1.86 o -2 9 3 229.28 219.93 3.94 o -1 9 3 2.27 4.11 0.57 o 1 9 3 0.05 0.59 0.37 < 2 9 3 8.51 10.39 0.84 o -4 -12 4 5.33 7.89 0.86 o -3 -12 4 104.57 109.95 3.30 o -2 -12 4 147.95 163.24 2.94 o -1 -12 4 104.63 103.48 3.19 o 0 -12 4 57.09 58.08 2.31 o -4 -11 4 14.02 11.62 0.96 o -3 -11 4 9.88 10.25 0.94 o -2 -11 4 18.69 20.68 0.89 o -1 -11 4 1.02 0.43 0.30 < 0 -11 4 2.00 2.77 0.59 o -4 -10 4 95.46 82.52 2.51 o -3 -10 4 36.08 40.67 1.79 o -2 -10 4 5.67 2.64 0.38 o -1 -10 4 23.68 26.54 0.97 o 0 -10 4 107.05 91.68 2.72 o -3 -9 4 374.78 383.38 7.04 o -2 -9 4 70.79 67.68 1.50 o -1 -9 4 123.56 129.47 2.25 o 0 -9 4 11.00 10.23 0.84 o -3 -8 4 29.91 28.83 1.30 o -2 -8 4 59.28 73.20 1.49 o -1 -8 4 266.83 239.08 3.29 o -3 -7 4 0.05 1.38 0.33 o -2 -7 4 61.85 60.15 1.75 o -1 -7 4 40.84 34.68 1.27 o -3 -6 4 59.51 59.84 1.74 o -2 -6 4 1.43 0.64 0.27 < -1 -6 4 19.21 18.22 0.57 o 0 -6 4 14.38 12.99 0.73 o -3 -5 4 224.56 185.88 3.37 o -2 -5 4 594.33 563.84 8.50 o -1 -5 4 148.06 142.74 1.88 o 0 -5 4 39.64 38.30 1.14 o -2 -4 4 959.31 983.02 13.95 o -1 -4 4 335.98 421.14 6.25 o 0 -4 4 3.11 3.48 0.29 o -2 -3 4 161.32 170.22 2.74 o 0 -3 4 11.95 12.72 0.43 o 0 -1 4 4.86 1.97 0.17 o -1 0 4 104.93 109.69 1.95 o 0 0 4 421.24 435.45 6.50 o -1 1 4 27.40 28.37 0.91 o 0 1 4 110.19 101.45 2.12 o -2 2 4 10.68 7.84 0.57 o -1 2 4 1.92 5.34 0.33 o 0 2 4 25.25 26.38 0.72 o 1 2 4 15.65 14.38 0.79 o -2 3 4 73.91 71.82 2.09 o -1 3 4 133.14 130.67 2.06 o 0 3 4 52.40 53.99 1.19 o 1 3 4 0.02 0.21 0.31 < -2 4 4 144.85 162.76 3.71 o -1 4 4 1.51 1.50 0.44 o 0 4 4 59.60 42.54 1.64 o 1 4 4 262.33 285.69 5.46 o -2 5 4 24.66 25.46 0.95 o -1 5 4 11.48 11.64 0.64 o 0 5 4 769.10 818.81 9.31 o 1 5 4 5.58 6.29 0.52 o -2 6 4 41.83 43.67 1.34 o -1 6 4 396.55 381.69 7.28 o 0 6 4 59.71 54.31 2.16 o 1 6 4 29.53 23.43 1.00 o 2 6 4 17.93 15.49 1.16 o -2 7 4 51.20 48.59 1.53 o -1 7 4 21.82 19.04 0.91 o 0 7 4 125.29 139.69 2.78 o 1 7 4 103.22 101.50 2.25 o 2 7 4 173.08 179.73 3.24 o -2 8 4 143.00 155.41 3.09 o -1 8 4 255.94 258.88 4.24 o 0 8 4 81.47 84.25 2.14 o 1 8 4 136.08 138.26 2.82 o 2 8 4 293.51 274.68 4.43 o -2 9 4 49.53 41.67 1.55 o -1 9 4 53.55 55.11 1.80 o 0 9 4 0.02 0.15 0.58 < 1 9 4 36.87 33.87 1.40 o -4 -11 5 23.25 26.55 1.44 o -3 -11 5 1.99 3.55 0.60 o -1 -11 5 8.96 4.47 0.65 o -4 -10 5 48.43 43.34 1.74 o -2 -10 5 106.75 100.04 1.90 o -1 -10 5 1.83 5.28 0.64 o 0 -10 5 93.73 90.29 2.68 o -4 -9 5 0.74 1.23 0.38 o -3 -9 5 41.73 34.11 1.39 o -2 -9 5 3.03 4.05 0.38 o -1 -9 5 8.74 7.83 0.67 o 0 -9 5 128.37 143.90 3.40 o -4 -8 5 6.27 6.45 0.58 o -3 -8 5 0.43 0.53 0.30 < -2 -8 5 13.49 8.93 0.67 o -1 -8 5 44.06 53.86 1.64 o 0 -8 5 13.67 14.53 0.88 o -3 -7 5 34.80 35.03 1.22 o -2 -7 5 3.32 4.43 0.46 o -1 -7 5 37.23 37.98 1.25 o 0 -7 5 32.10 31.28 1.19 o -1 -6 5 83.70 98.56 2.03 o 0 -6 5 304.67 251.78 4.25 o -3 -5 5 48.76 46.24 1.24 o -2 -5 5 87.10 86.18 1.71 o -1 -5 5 211.67 205.38 3.34 o 0 -5 5 394.08 340.96 5.37 o -2 -4 5 18.45 19.20 0.52 o -2 -1 5 5.91 5.59 0.30 o 0 -1 5 320.71 322.67 4.85 o -2 0 5 4.96 1.44 0.23 o -1 0 5 7.12 6.48 0.26 o 0 0 5 99.29 89.38 1.83 o -2 1 5 28.99 25.15 0.93 o -1 1 5 54.85 54.20 0.99 o 0 1 5 707.80 771.43 11.49 o -2 2 5 303.89 288.79 5.02 o -1 2 5 637.90 636.98 6.96 o 0 2 5 2545.44 2680.51 26.63 o 1 2 5 30.36 25.81 1.12 o -2 3 5 86.99 86.51 2.29 o -1 3 5 418.12 477.74 5.62 o 0 3 5 120.82 92.15 1.68 o 1 3 5 173.76 149.79 3.47 o -2 4 5 19.84 14.71 0.69 o -1 4 5 314.48 320.71 4.24 o 0 4 5 726.31 746.91 8.46 o 1 4 5 19.63 17.54 1.10 o -2 5 5 16.44 16.36 0.79 o -1 5 5 357.43 347.59 4.68 o 0 5 5 80.03 85.17 1.86 o 1 5 5 76.42 88.69 1.90 o -2 6 5 63.96 63.74 2.35 o -1 6 5 336.16 320.03 6.48 o 0 6 5 147.66 146.71 3.90 o 1 6 5 39.96 49.01 2.14 o -2 7 5 20.94 17.55 0.93 o -1 7 5 45.85 47.01 1.46 o 0 7 5 40.41 39.86 1.39 o 1 7 5 140.86 137.21 2.76 o 2 7 5 96.85 68.93 2.70 o -2 8 5 28.47 26.52 1.73 o -1 8 5 8.12 9.87 1.07 o 0 8 5 34.44 31.93 1.84 o 1 8 5 74.62 83.18 3.10 o -4 -9 6 11.11 8.56 0.75 o -3 -9 6 60.12 78.18 2.18 o -4 -8 6 4.99 4.78 0.50 o -3 -8 6 127.60 148.03 3.07 o -1 -8 6 172.68 139.94 2.82 o 0 -8 6 121.52 127.92 2.90 o -4 -7 6 54.08 47.45 1.44 o -3 -7 6 6.98 9.77 0.61 o -3 -6 6 6.93 6.14 0.41 o 0 -6 6 10.92 9.70 0.52 o -3 -5 6 63.83 72.41 1.45 o 0 -5 6 31.32 23.74 0.68 o -3 -4 6 172.54 161.50 2.54 o -2 -1 6 440.34 445.80 6.41 o 0 -1 6 464.93 420.12 6.22 o -2 0 6 125.71 114.83 2.20 o -1 0 6 466.90 470.17 7.06 o 0 0 6 17.88 18.66 0.73 o -2 1 6 121.78 111.89 2.41 o -1 1 6 10.07 9.35 0.40 o -3 2 6 117.43 138.37 3.17 o -2 2 6 4.68 5.45 0.54 o -1 2 6 104.68 97.96 1.63 o 0 2 6 33.31 43.21 1.45 o 1 2 6 37.74 31.97 1.37 o -3 3 6 63.25 59.86 1.99 o -2 3 6 74.68 71.49 2.10 o -1 3 6 61.11 71.08 1.48 o 0 3 6 71.21 72.84 1.51 o 1 3 6 0.02 0.76 0.37 < -3 4 6 129.81 128.54 3.33 o -2 4 6 147.42 158.36 2.61 o -1 4 6 294.51 305.26 4.16 o 0 4 6 85.49 75.41 1.65 o 1 4 6 10.34 15.70 1.12 o -3 5 6 2.37 1.80 0.48 o -2 5 6 116.39 121.68 2.32 o -1 5 6 46.53 49.39 1.99 o 0 5 6 76.13 71.13 1.70 o 1 5 6 16.54 12.76 1.11 o -2 6 6 101.05 114.16 2.35 o -1 6 6 90.07 84.67 1.95 o 0 6 6 0.85 0.20 0.33 < 1 6 6 43.22 47.43 1.51 o -2 7 6 170.68 153.60 2.98 o -1 7 6 115.69 108.41 2.36 o 0 7 6 0.32 2.05 0.47 o 1 7 6 0.24 0.09 0.53 < -2 8 6 59.84 54.21 1.74 o -1 8 6 76.74 75.00 2.04 o 0 8 6 3.36 5.25 0.62 o -4 -6 7 119.49 130.34 2.47 o -4 -5 7 9.06 9.57 0.44 o -3 -1 7 12.62 13.95 0.54 o 0 -1 7 215.10 226.24 3.67 o -3 0 7 2.89 2.42 0.34 o -2 0 7 1.19 0.99 0.21 o 0 0 7 198.43 199.49 3.53 o -3 1 7 353.68 390.24 6.55 o 0 1 7 65.28 59.76 1.69 o 1 1 7 96.70 88.85 2.31 o -1 2 7 85.25 91.50 2.27 o 0 2 7 62.63 68.23 1.94 o 1 2 7 137.61 145.10 3.38 o -3 3 7 8.23 7.76 0.76 o -1 3 7 0.23 0.15 0.22 < 0 3 7 85.28 87.76 2.45 o 1 3 7 284.99 277.96 5.52 o -3 4 7 1.36 1.62 0.52 o -2 4 7 12.37 13.09 0.96 o -1 4 7 11.92 9.65 0.84 o 0 4 7 8.95 9.22 0.81 o -3 5 7 66.58 52.51 2.14 o -2 5 7 1.29 1.31 0.37 o -1 5 7 16.56 19.43 0.87 o 0 5 7 5.32 4.93 0.53 o -3 6 7 52.72 49.62 2.11 o -2 6 7 151.58 177.79 3.12 o -1 6 7 83.27 77.57 1.88 o 0 6 7 159.19 164.76 2.99 o 1 6 7 54.66 69.53 2.73 o -3 7 7 89.94 103.46 3.44 o -2 7 7 12.60 15.72 0.90 o -1 7 7 12.68 14.38 0.87 o 0 7 7 58.64 58.45 1.74 o 1 7 7 3.21 2.15 0.74 < -4 -2 8 24.84 30.52 0.82 o 0 -1 8 80.93 103.74 2.08 o -3 0 8 18.54 20.47 0.78 o 0 0 8 62.70 66.74 1.66 o -3 1 8 0.24 0.27 0.26 < -2 1 8 80.83 98.63 2.15 o -1 1 8 25.86 26.01 1.00 o 0 1 8 12.85 12.06 0.74 o -3 2 8 9.44 7.03 0.65 o -2 2 8 10.94 14.68 0.82 o -1 2 8 148.90 186.83 3.81 o 0 2 8 24.71 20.35 1.04 o 1 2 8 4.99 9.67 0.80 o -3 3 8 15.66 18.13 1.12 o -2 3 8 152.55 183.07 3.85 o -1 3 8 92.39 94.06 1.76 o 0 3 8 196.18 201.89 4.29 o 1 3 8 21.95 26.01 1.37 o -3 4 8 210.81 251.14 5.43 o -2 4 8 94.69 105.38 2.90 o -1 4 8 26.60 25.41 1.29 o 0 4 8 69.16 62.29 2.13 o 1 4 8 12.97 13.29 1.08 o -3 5 8 7.98 8.16 0.95 o -2 5 8 1.19 1.43 0.37 o -1 5 8 11.35 15.81 0.78 o 0 5 8 71.06 63.82 2.32 o 1 5 8 57.95 63.82 2.48 o -3 6 8 19.48 26.50 1.66 o -2 6 8 74.68 86.08 2.05 o -1 6 8 55.63 53.47 1.53 o 0 6 8 1.68 2.45 0.45 o 1 6 8 0.49 1.76 0.66 < -2 7 8 19.46 21.15 1.07 o -1 7 8 69.60 72.06 1.92 o 0 7 8 153.00 170.57 4.54 o -3 2 9 75.93 87.07 2.32 o -3 3 9 2.07 1.37 0.45 o -2 3 9 3.97 3.47 0.53 o -1 3 9 4.44 5.92 0.70 o 0 3 9 43.87 44.23 1.66 o -3 4 9 12.22 16.66 1.14 o -2 4 9 5.50 9.29 0.80 o -1 4 9 3.81 5.05 0.70 o 0 4 9 12.51 11.10 0.89 o -3 5 9 84.93 103.43 3.28 o -2 5 9 16.23 20.69 1.28 o -1 5 9 11.07 12.22 0.72 o -3 6 9 34.95 34.27 1.96 o -2 6 9 38.64 45.59 2.09 o -1 6 9 8.42 4.46 0.52 o 0 6 9 20.48 20.06 1.41 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 2022900