#------------------------------------------------------------------------------ #$Date: 2023-10-10 04:21:39 +0200 (Tue, 10 Oct 2023) $ #$Revision: 286867 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022905.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_2022905 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 97.576(3) _cell_angle_beta 107.579(14) _cell_angle_gamma 100.340(11) _cell_formula_units_Z 2 _cell_length_a 6.095(3) _cell_length_b 7.5590(2) _cell_length_c 6.7696(2) _cell_measurement_pressure 5100000 _cell_measurement_reflns_used 612 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 19.8630 _cell_measurement_theta_min 2.6940 _cell_volume 286.68(14) _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 5100000 _diffrn_ambient_temperature 293(1) _diffrn_detector 'Eiger2 9M CdTe' _diffrn_measured_fraction_theta_full 0.27 _diffrn_measured_fraction_theta_max 0.15 _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 0.071731 _diffrn_orient_matrix_UB_12 0.008245 _diffrn_orient_matrix_UB_13 0.012591 _diffrn_orient_matrix_UB_21 0.010910 _diffrn_orient_matrix_UB_22 0.044551 _diffrn_orient_matrix_UB_23 0.046599 _diffrn_orient_matrix_UB_31 0.003830 _diffrn_orient_matrix_UB_32 -0.033491 _diffrn_orient_matrix_UB_33 0.043422 _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 0.0129 _diffrn_reflns_av_unetI/netI 0.0187 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 612 _diffrn_reflns_theta_full 11.78 _diffrn_reflns_theta_max 19.86 _diffrn_reflns_theta_min 2.69 _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 90 _exptl_absorpt_coefficient_mu 0.253 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.5081 _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 0.32 _refine_diff_density_min -0.33 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 3.61 _refine_ls_goodness_of_fit_ref 3.49 _refine_ls_hydrogen_treatment undef _refine_ls_number_constraints 0 _refine_ls_number_parameters 53 _refine_ls_number_reflns 414 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0514 _refine_ls_shift/su_max 0.0361 _refine_ls_shift/su_mean 0.0122 _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 0.0648 _refine_ls_wR_factor_ref 0.0651 _reflns_number_gt 386 _reflns_number_total 414 _reflns_threshold_expression I>3\s(I) _cod_data_source_file dk5106sup1.cif _cod_data_source_block II_5.10GPa _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 2022905 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 Ca1 Ca 0.4921(6) 0.36229(14) 0.71429(19) Uiso 0.0115(3) 2 1 d . . . B1 B 0.299(3) 0.8952(7) 0.6411(10) Uiso 0.0085(10) 2 1 d . . . B2 B 0.231(5) 0.6373(9) 0.8289(13) Uiso 0.0122(12) 2 1 d . . . B3 B 0.651(4) 0.7783(8) 0.8397(11) Uiso 0.0127(12) 2 1 d . . . O1 O 0.155(2) 0.7784(5) 0.7238(7) Uiso 0.0129(9) 2 1 d . . . O2 O 0.270(2) 0.8162(5) 0.4179(7) Uiso 0.0117(8) 2 1 d . . . O3 O 0.558(2) 0.9342(5) 0.7679(7) Uiso 0.0121(8) 2 1 d . . . O4 O 0.136(2) 0.4545(5) 0.6862(7) Uiso 0.0133(9) 2 1 d . . . O5 O 0.493(3) 0.6641(6) 0.9131(8) Uiso 0.0128(9) 2 1 d . . . O6 O 0.696(2) 0.6616(5) 0.6643(7) Uiso 0.0120(8) 2 1 d . . . O7 O 0.232(2) 0.0744(5) 0.6397(7) Uiso 0.0105(8) 2 1 d . . . O8 O 0.879(2) 0.8523(5) 0.0129(7) Uiso 0.0122(8) 2 1 d . . . O9 O 0.147(2) 0.6357(5) 0.0141(7) Uiso 0.0109(8) 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 O2 Ca1 O4 2_666 . . 152.5(2) ? O2 Ca1 O5 2_666 . . 144.9(4) ? O2 Ca1 O6 2_666 . . 95.2(4) ? O2 Ca1 O6 2_666 . 2_666 80.4(3) ? O2 Ca1 O7 2_666 . . 82.7(4) ? O2 Ca1 O9 2_666 . 2_666 68.1(3) ? O4 Ca1 O5 . . . 59.0(4) ? O4 Ca1 O6 . . . 93.8(4) ? O4 Ca1 O6 . . 2_666 75.9(4) ? O4 Ca1 O7 . . . 80.2(3) ? O4 Ca1 O9 . . 2_666 138.2(3) ? O5 Ca1 O6 . . . 56.8(4) ? O5 Ca1 O6 . . 2_666 110.5(2) ? O5 Ca1 O7 . . . 131.0(5) ? O5 Ca1 O9 . . 2_666 88.3(3) ? O6 Ca1 O6 . . 2_666 79.2(2) ? O6 Ca1 O7 . . . 160.53(18) ? O6 Ca1 O9 . . 2_666 87.8(3) ? O6 Ca1 O7 2_666 . . 81.4(2) ? O6 Ca1 O9 2_666 . 2_666 144.7(5) ? O7 Ca1 O9 . . 2_666 109.1(2) ? O1 B1 O2 . . . 111.9(6) ? O1 B1 O3 . . . 112.9(7) ? O1 B1 O7 . . 1_565 110.4(14) ? O2 B1 O3 . . . 107.5(14) ? O2 B1 O7 . . 1_565 106.8(6) ? O3 B1 O7 . . 1_565 107.0(7) ? O1 B2 O4 . . . 111.4(8) ? O1 B2 O5 . . . 113.9(13) ? O1 B2 O9 . . 1_556 108.6(16) ? O4 B2 O5 . . . 107.0(15) ? O4 B2 O9 . . 1_556 109.2(11) ? O5 B2 O9 . . 1_556 106.5(9) ? O3 B3 O5 . . . 112.1(17) ? O3 B3 O6 . . . 111.1(6) ? O3 B3 O8 . . 1_556 108.1(6) ? O5 B3 O6 . . . 108.1(6) ? O5 B3 O8 . . 1_556 109.4(7) ? O6 B3 O8 . . 1_556 108.0(16) ? B1 O1 B2 . . . 123.1(17) ? B1 O1 O2 . . . 35.1(3) ? B1 O1 O3 . . . 34.7(7) ? B1 O1 O4 . . . 122.2(9) ? B1 O1 O5 . . . 91.0(10) ? B1 O1 O7 . . 1_565 35.7(7) ? B1 O1 O9 . . 1_556 144.9(9) ? B2 O1 O2 . . . 116.0(12) ? B2 O1 O3 . . . 92.6(12) ? B2 O1 O4 . . . 35.0(4) ? B2 O1 O5 . . . 33.8(11) ? B2 O1 O7 . . 1_565 151.1(12) ? B2 O1 O9 . . 1_556 36.6(10) ? O2 O1 O3 . . . 59.8(4) ? O2 O1 O4 . . . 96.1(4) ? O2 O1 O5 . . . 96.9(7) ? O2 O1 O7 . . 1_565 59.8(3) ? O2 O1 O9 . . 1_556 152.6(6) ? O3 O1 O4 . . . 107.9(7) ? O3 O1 O5 . . . 58.9(4) ? O3 O1 O7 . . 1_565 59.8(4) ? O3 O1 O9 . . 1_556 110.5(5) ? O4 O1 O5 . . . 59.0(4) ? O4 O1 O7 . . 1_565 155.7(6) ? O4 O1 O9 . . 1_556 61.0(2) ? O5 O1 O7 . . 1_565 117.7(6) ? O5 O1 O9 . . 1_556 59.4(5) ? O7 O1 O9 1_565 . 1_556 141.1(3) ? Ca1 O2 B1 2_666 . . 129.2(9) ? Ca1 O2 O1 2_666 . . 124.8(3) ? Ca1 O2 O3 2_666 . . 96.1(5) ? Ca1 O2 O7 2_666 . 1_565 151.4(6) ? B1 O2 O1 . . . 33.0(6) ? B1 O2 O3 . . . 36.4(9) ? B1 O2 O7 . . 1_565 36.4(4) ? O1 O2 O3 . . . 60.6(4) ? O1 O2 O7 . . 1_565 59.4(3) ? O3 O2 O7 . . 1_565 59.9(4) ? B1 O3 B3 . . . 117.0(8) ? B1 O3 O1 . . . 32.4(5) ? B1 O3 O2 . . . 36.1(6) ? B1 O3 O5 . . . 90.7(6) ? B1 O3 O6 . . . 106.3(5) ? B1 O3 O7 . . 1_565 36.1(4) ? B1 O3 O8 . . 1_556 149.9(5) ? B3 O3 O1 . . . 91.8(9) ? B3 O3 O2 . . . 106.7(4) ? B3 O3 O5 . . . 33.2(10) ? B3 O3 O6 . . . 34.9(5) ? B3 O3 O7 . . 1_565 150.7(11) ? B3 O3 O8 . . 1_556 36.0(6) ? O1 O3 O2 . . . 59.6(4) ? O1 O3 O5 . . . 60.8(5) ? O1 O3 O6 . . . 97.6(4) ? O1 O3 O7 . . 1_565 58.9(4) ? O1 O3 O8 . . 1_556 118.7(4) ? O2 O3 O5 . . . 98.0(3) ? O2 O3 O6 . . . 80.2(3) ? O2 O3 O7 . . 1_565 59.4(4) ? O2 O3 O8 . . 1_556 139.7(4) ? O5 O3 O6 . . . 58.4(4) ? O5 O3 O7 . . 1_565 118.7(7) ? O5 O3 O8 . . 1_556 59.2(4) ? O6 O3 O7 . . 1_565 139.3(3) ? O6 O3 O8 . . 1_556 59.7(3) ? O7 O3 O8 1_565 . 1_556 159.3(4) ? Ca1 O4 B2 . . . 99.8(12) ? Ca1 O4 O1 . . . 116.8(6) ? Ca1 O4 O5 . . . 63.2(5) ? Ca1 O4 O9 . . 1_556 112.6(4) ? B2 O4 O1 . . . 33.6(5) ? B2 O4 O5 . . . 36.6(12) ? B2 O4 O9 . . 1_556 35.5(8) ? O1 O4 O5 . . . 61.3(4) ? O1 O4 O9 . . 1_556 58.8(2) ? O5 O4 O9 . . 1_556 59.5(4) ? Ca1 O5 B2 . . . 94.2(5) ? Ca1 O5 B3 . . . 98.5(8) ? Ca1 O5 O1 . . . 110.7(3) ? Ca1 O5 O3 . . . 119.6(4) ? Ca1 O5 O4 . . . 57.8(3) ? Ca1 O5 O6 . . . 61.7(3) ? Ca1 O5 O8 . . 1_556 107.8(7) ? Ca1 O5 O9 . . 1_556 109.3(4) ? B2 O5 B3 . . . 123.4(9) ? B2 O5 O1 . . . 32.3(4) ? B2 O5 O3 . . . 92.6(6) ? B2 O5 O4 . . . 36.4(5) ? B2 O5 O6 . . . 117.2(6) ? B2 O5 O8 . . 1_556 150.9(5) ? B2 O5 O9 . . 1_556 36.8(6) ? B3 O5 O1 . . . 92.7(8) ? B3 O5 O3 . . . 34.7(8) ? B3 O5 O4 . . . 124.0(5) ? B3 O5 O6 . . . 37.2(5) ? B3 O5 O8 . . 1_556 36.1(6) ? B3 O5 O9 . . 1_556 145.4(9) ? O1 O5 O3 . . . 60.4(4) ? O1 O5 O4 . . . 59.7(4) ? O1 O5 O6 . . . 99.8(4) ? O1 O5 O8 . . 1_556 119.3(3) ? O1 O5 O9 . . 1_556 58.7(5) ? O3 O5 O4 . . . 109.6(4) ? O3 O5 O6 . . . 62.0(4) ? O3 O5 O8 . . 1_556 60.2(4) ? O3 O5 O9 . . 1_556 111.2(6) ? O4 O5 O6 . . . 96.3(4) ? O4 O5 O8 . . 1_556 157.5(6) ? O4 O5 O9 . . 1_556 61.0(5) ? O6 O5 O8 . . 1_556 61.3(5) ? O6 O5 O9 . . 1_556 153.9(5) ? O8 O5 O9 1_556 . 1_556 140.1(4) ? Ca1 O6 Ca1 . . 2_666 100.8(2) ? Ca1 O6 B3 . . . 95.8(7) ? Ca1 O6 O3 . . . 117.1(6) ? Ca1 O6 O5 . . . 61.5(3) ? Ca1 O6 O8 . . 1_556 106.0(3) ? Ca1 O6 B3 2_666 . . 126.6(8) ? Ca1 O6 O3 2_666 . . 94.8(3) ? Ca1 O6 O5 2_666 . . 124.5(7) ? Ca1 O6 O8 2_666 . 1_556 148.7(2) ? B3 O6 O3 . . . 34.0(4) ? B3 O6 O5 . . . 34.7(6) ? B3 O6 O8 . . 1_556 35.6(8) ? O3 O6 O5 . . . 59.6(4) ? O3 O6 O8 . . 1_556 58.7(3) ? O5 O6 O8 . . 1_556 59.2(4) ? Ca1 O7 B1 . . 1_545 126.3(10) ? Ca1 O7 O1 . . 1_545 147.9(5) ? Ca1 O7 O2 . . 1_545 121.6(6) ? Ca1 O7 O3 . . 1_545 91.0(5) ? B1 O7 O1 1_545 . 1_545 33.9(8) ? B1 O7 O2 1_545 . 1_545 36.8(3) ? B1 O7 O3 1_545 . 1_545 36.8(7) ? O1 O7 O2 1_545 . 1_545 60.8(3) ? O1 O7 O3 1_545 . 1_545 61.3(4) ? O2 O7 O3 1_545 . 1_545 60.7(4) ? B3 O8 O3 1_554 . 1_554 35.9(4) ? B3 O8 O5 1_554 . 1_554 34.5(6) ? B3 O8 O6 1_554 . 1_554 36.4(8) ? O3 O8 O5 1_554 . 1_554 60.7(4) ? O3 O8 O6 1_554 . 1_554 61.6(3) ? O5 O8 O6 1_554 . 1_554 59.4(4) ? Ca1 O9 B2 2_666 . 1_554 100.3(11) ? Ca1 O9 O1 2_666 . 1_554 120.7(6) ? Ca1 O9 O4 2_666 . 1_554 108.7(6) ? Ca1 O9 O5 2_666 . 1_554 63.9(4) ? Ca1 O9 O9 2_666 . 2_565 109.1(3) ? B2 O9 O1 1_554 . 1_554 34.8(7) ? B2 O9 O4 1_554 . 1_554 35.3(4) ? B2 O9 O5 1_554 . 1_554 36.7(10) ? B2 O9 O9 1_554 . 2_565 114.6(5) ? O1 O9 O4 1_554 . 1_554 60.2(2) ? O1 O9 O5 1_554 . 1_554 61.8(5) ? O1 O9 O9 1_554 . 2_565 123.0(4) ? O4 O9 O5 1_554 . 1_554 59.5(4) ? O4 O9 O9 1_554 . 2_565 79.7(3) ? O5 O9 O9 1_554 . 2_565 129.6(4) ? 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 Ca1 O2 . 2_666 2.427(13) ? Ca1 O4 . . 2.359(15) ? Ca1 O5 . . 2.489(7) ? Ca1 O6 . . 2.495(7) ? Ca1 O6 . 2_666 2.438(5) ? Ca1 O7 . . 2.343(7) ? Ca1 O9 . 2_666 2.398(10) ? B1 O1 . . 1.419(18) ? B1 O2 . . 1.495(10) ? B1 O3 . . 1.51(2) ? B1 O7 . 1_565 1.481(13) ? B2 O1 . . 1.429(13) ? B2 O4 . . 1.483(8) ? B2 O5 . . 1.49(3) ? B2 O9 . 1_556 1.49(2) ? B3 O3 . . 1.474(14) ? B3 O5 . . 1.42(2) ? B3 O6 . . 1.507(17) ? B3 O8 . 1_556 1.478(18) ? O1 O2 . . 2.414(13) ? O1 O3 . . 2.438(19) ? O1 O4 . . 2.407(7) ? O1 O5 . . 2.447(17) ? O1 O7 . 1_565 2.381(6) ? O1 O9 . 1_556 2.372(8) ? O2 O3 . . 2.420(9) ? O2 O7 . 1_565 2.390(10) ? O3 O5 . . 2.401(7) ? O3 O6 . . 2.458(13) ? O3 O7 . 1_565 2.402(16) ? O3 O8 . 1_556 2.390(14) ? O4 O5 . . 2.391(14) ? O4 O9 . 1_556 2.425(9) ? O5 O6 . . 2.370(18) ? O5 O8 . 1_556 2.365(18) ? O5 O9 . 1_556 2.39(2) ? O6 O8 . 1_556 2.414(6) ? O9 O9 . 2_565 2.416(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 0 2 1508.14 1601.54 7.00 o 0 0 3 3204.18 3530.44 12.60 o 0 0 5 76.96 68.85 3.25 o 0 0 6 37.90 43.73 2.10 o 0 0 7 196.22 224.15 7.23 o 0 0 9 15.78 18.58 2.31 o 0 0 10 16.46 16.13 2.23 o 0 1 -10 82.51 74.16 4.14 o 0 1 -9 59.43 53.11 3.55 o 0 1 -8 6.07 8.02 1.45 o 0 1 -7 169.49 155.85 5.46 o 0 1 -6 2.07 4.03 0.92 o 0 1 -5 125.33 110.13 3.68 o 0 1 -4 141.87 141.25 2.53 o 0 1 -3 190.35 241.75 2.69 o 0 1 -2 1692.16 1666.09 5.15 o 0 1 1 374.07 302.71 2.95 o 0 1 2 157.02 162.68 2.73 o 0 1 3 162.64 146.90 4.36 o 0 1 4 3.95 3.88 0.62 o 0 1 5 1078.66 1154.21 14.52 o 0 1 6 81.81 88.08 3.21 o 0 1 7 117.61 130.07 6.06 o 0 1 8 407.48 427.83 11.40 o 0 1 9 6.49 8.31 1.86 o 0 2 -9 25.95 29.23 2.40 o 0 2 -8 176.82 190.05 5.75 o 0 2 -7 136.53 143.56 4.79 o 0 2 -6 146.39 147.34 4.39 o 0 2 -5 265.89 303.08 5.52 o 0 2 -4 158.46 152.41 3.16 o 0 2 -3 1948.83 2153.20 8.63 o 0 2 0 470.55 414.37 4.60 o 0 2 1 964.43 937.35 8.72 o 0 2 2 0.36 2.12 0.61 o 0 2 3 1650.61 1776.65 11.68 o 0 2 4 246.58 237.21 6.80 o 0 2 5 97.95 111.67 3.53 o 0 2 6 262.02 291.35 6.33 o 0 2 7 68.60 70.66 3.54 o 0 2 8 71.71 96.10 6.09 o 0 3 -9 10.78 12.16 1.41 o 0 3 -8 160.33 157.32 4.54 o 0 3 -5 271.47 268.87 4.15 o 0 3 -1 173.08 203.90 2.41 o 0 3 0 681.37 696.03 5.45 o 0 3 1 1012.69 1085.00 7.97 o 0 3 2 951.73 978.15 11.88 o 0 3 3 0.92 1.00 0.42 < 0 3 4 499.92 498.08 7.39 o 0 3 5 211.47 234.79 5.56 o 0 3 6 104.81 109.91 4.22 o 0 3 7 24.31 32.12 2.67 o 0 4 -8 92.70 69.79 2.49 o 0 4 -7 46.83 40.83 1.72 o 0 4 -6 0.64 0.76 0.26 < 0 4 -1 0.71 2.50 0.55 o 0 4 0 2040.79 2058.16 10.93 o 0 4 1 311.49 344.18 5.04 o 0 4 2 1.52 4.28 0.70 o 0 4 3 891.56 866.92 9.67 o 0 4 4 39.30 49.55 2.56 o 0 4 5 0.16 2.22 0.80 < 0 4 6 66.57 66.86 3.61 o 0 5 -2 5.97 6.31 0.78 o 0 5 -1 140.18 135.66 3.71 o 0 5 0 52.59 42.43 1.77 o 0 5 1 91.75 81.92 2.68 o 0 5 2 8.05 8.02 0.98 o 0 5 3 179.62 183.47 6.52 o 0 5 4 50.94 53.23 2.86 o 0 5 5 323.25 364.83 8.16 o 0 5 6 23.56 21.23 2.34 o 0 6 -3 41.14 46.34 1.96 o 0 6 -2 425.70 485.25 5.19 o 0 6 -1 27.16 32.33 1.52 o 0 6 0 171.94 163.86 3.76 o 0 6 1 64.12 63.83 2.57 o 0 6 2 17.19 21.18 2.43 o 0 6 3 41.70 37.86 2.36 o 0 6 4 99.40 110.86 4.41 o 0 6 5 0.06 1.38 1.26 < 0 7 -3 124.11 132.30 3.79 o 0 7 -2 773.44 824.68 7.56 o 0 7 -1 4.86 6.48 0.81 o 0 7 0 1179.86 1187.02 10.82 o 0 7 1 15.18 10.56 1.18 o 0 7 2 175.60 178.17 4.95 o 0 7 3 22.23 17.97 1.81 o 0 7 4 69.29 74.75 3.88 o 0 8 -3 3.86 4.36 0.92 o 0 8 -2 92.14 98.28 4.03 o 0 8 -1 21.21 18.97 1.41 o 0 8 0 20.17 21.64 1.65 o 0 8 1 63.49 64.29 2.96 o 0 8 2 5.89 8.09 1.25 o 0 8 3 109.23 122.11 4.78 o 0 9 -3 232.71 235.33 6.21 o 0 9 -2 6.78 2.97 0.88 o 0 9 -1 82.73 80.18 4.23 o 0 9 0 36.12 34.35 2.17 o 0 9 1 61.04 72.90 3.33 o 0 9 2 34.99 43.22 2.80 o 0 10 -3 59.78 67.77 3.62 o 0 10 -2 6.84 6.55 1.31 o 0 10 -1 72.59 64.49 3.81 o 0 10 0 192.89 187.46 6.87 o 0 11 -3 66.38 80.68 4.31 o 0 11 -2 79.30 87.58 4.48 o 0 11 -1 25.20 22.70 2.32 o 0 11 0 123.91 101.11 4.96 o 0 12 -2 37.93 45.76 3.39 o 0 12 -1 58.79 45.01 3.34 o 1 -12 1 0.57 2.08 0.74 < 1 -12 2 32.27 41.32 3.47 o 1 -11 0 171.93 171.52 5.00 o 1 -11 1 131.96 151.96 4.48 o 1 -11 2 118.99 146.22 4.08 o 1 -10 -1 34.92 42.14 2.62 o 1 -10 0 42.52 47.63 3.82 o 1 -10 1 22.97 22.44 1.72 o 1 -10 2 30.24 31.26 1.81 o 1 -10 3 8.02 11.78 1.30 o 1 -9 -2 3.03 2.43 0.81 < 1 -9 -1 379.96 416.09 7.83 o 1 -9 0 0.73 1.59 0.66 < 1 -9 1 29.08 31.59 2.82 o 1 -9 2 170.84 192.33 4.18 o 1 -9 3 93.48 100.08 3.44 o 1 -8 -3 178.95 206.16 5.98 o 1 -8 -2 73.04 74.48 3.42 o 1 -8 -1 142.63 146.39 4.33 o 1 -8 0 17.35 21.45 1.60 o 1 -8 1 156.60 144.61 3.71 o 1 -8 2 345.23 364.66 7.83 o 1 -8 3 18.90 21.48 1.56 o 1 -8 4 8.45 9.32 0.79 o 1 -7 -4 155.33 172.85 5.68 o 1 -7 -3 86.84 102.79 4.07 o 1 -7 -2 394.22 365.14 6.92 o 1 -7 -1 113.31 122.14 3.78 o 1 -7 0 762.28 805.59 9.15 o 1 -7 1 86.07 96.46 2.91 o 1 -7 2 270.77 263.07 4.32 o 1 -7 4 1.73 0.99 0.29 o 1 -6 -5 5.31 7.06 1.89 o 1 -6 -4 142.96 149.91 4.87 o 1 -6 -3 43.80 40.54 2.41 o 1 -6 -2 4.90 3.74 0.78 o 1 -6 -1 42.81 48.21 2.27 o 1 -6 0 350.76 368.45 5.76 o 1 -6 1 34.14 34.95 1.63 o 1 -6 2 65.78 71.02 2.76 o 1 -6 3 777.49 784.37 7.66 o 1 -5 -6 25.34 38.52 2.73 o 1 -5 -5 43.45 46.67 2.73 o 1 -5 -4 16.67 15.73 1.52 o 1 -5 -3 166.47 186.24 4.82 o 1 -5 -2 222.37 210.73 4.84 o 1 -5 -1 697.66 698.51 7.85 o 1 -5 0 136.24 137.52 3.19 o 1 -5 1 429.26 462.99 7.41 o 1 -5 2 593.07 598.57 7.27 o 1 -5 3 25.40 22.81 1.15 o 1 -5 6 44.79 35.51 1.27 o 1 -5 7 30.43 24.51 1.27 o 1 -4 -7 1.35 0.76 0.85 < 1 -4 -6 23.88 25.96 2.09 o 1 -4 -5 443.86 407.99 7.31 o 1 -4 -4 102.22 89.44 3.31 o 1 -4 -3 509.79 521.13 7.47 o 1 -4 -2 462.35 416.50 6.15 o 1 -4 -1 869.87 877.61 8.07 o 1 -4 0 1475.52 1588.54 9.72 o 1 -4 2 2510.46 2974.98 15.55 o 1 -4 6 667.99 569.05 6.64 o 1 -4 7 74.94 64.36 2.44 o 1 -4 8 10.83 8.91 1.06 o 1 -3 -8 44.49 53.95 3.07 o 1 -3 -7 18.97 15.05 2.42 o 1 -3 -6 96.82 92.10 3.60 o 1 -3 -5 211.73 172.70 4.48 o 1 -3 -4 58.95 63.40 2.59 o 1 -3 -3 166.74 187.04 4.14 o 1 -3 -2 5.97 2.39 0.70 o 1 -3 -1 13.19 5.94 0.63 o 1 -3 0 700.80 594.84 5.11 o 1 -3 7 110.47 86.90 3.32 o 1 -3 8 165.47 137.65 4.41 o 1 -2 -9 1.00 1.10 1.03 < 1 -2 -8 146.64 154.89 4.81 o 1 -2 -7 2.54 3.23 0.82 o 1 -2 -6 2.88 4.89 0.92 o 1 -2 -5 473.31 457.68 6.96 o 1 -2 -4 15.47 17.79 1.33 o 1 -2 -3 1786.72 2034.72 12.25 o 1 -2 -2 504.08 649.89 8.95 o 1 -2 -1 2108.51 1948.72 9.49 o 1 -2 7 50.10 53.85 3.12 o 1 -1 -10 76.69 68.72 4.84 o 1 -1 -9 44.79 49.49 4.03 o 1 -1 -8 70.17 66.83 2.94 o 1 -1 -7 19.89 21.94 1.68 o 1 -1 -6 167.05 173.08 4.17 o 1 -1 -5 312.67 350.49 7.92 o 1 -1 -4 344.87 341.93 5.09 o 1 -1 -3 1152.80 1209.85 12.24 o 1 -1 -2 769.57 722.00 5.68 o 1 0 -10 32.93 31.39 3.09 o 1 0 -9 20.37 30.63 2.06 o 1 0 -7 6.53 4.47 0.80 o 1 0 -6 213.82 220.59 4.31 o 1 0 -5 694.48 705.59 10.54 o 1 0 -4 217.63 180.19 3.29 o 1 0 -3 375.72 519.74 4.92 o 1 1 -10 0.15 0.21 0.64 < 1 1 -9 478.95 563.25 11.07 o 1 1 -8 163.02 174.75 6.14 o 1 1 -7 142.72 126.22 3.25 o 1 1 -6 1367.87 1377.82 14.66 o 1 1 -5 14.19 13.17 0.93 o 1 1 -4 10.27 9.32 0.68 o 1 1 -3 1116.78 1145.31 8.42 o 1 2 -9 0.49 0.26 0.58 < 1 2 -8 398.34 394.50 5.37 o 1 2 -7 13.61 15.93 1.58 o 1 2 -6 7.43 6.12 0.62 o 1 2 -5 328.64 337.55 5.31 o 1 2 -4 692.19 734.95 6.89 o 1 3 -6 9.84 8.82 0.68 o 1 3 -5 532.39 484.68 4.55 o 1 5 -4 5.16 3.66 0.36 o 1 5 -2 65.61 53.93 1.91 o 1 5 -1 137.32 100.11 3.06 o 1 5 0 75.61 79.97 3.17 o 1 6 -4 978.03 1025.19 7.83 o 1 6 -3 24.91 20.42 1.27 o 1 6 -2 334.14 263.26 5.02 o 1 6 0 3.93 3.86 0.87 o 1 6 1 207.20 165.30 5.80 o 1 7 -4 1.64 0.86 0.40 < 1 7 -3 1.32 2.53 0.58 o 1 7 -2 108.01 83.87 3.11 o 1 7 -1 43.56 21.12 1.73 o 1 7 0 183.81 142.12 4.93 o 1 7 1 18.38 17.98 2.03 o 1 8 -4 24.02 20.68 1.55 o 1 8 -3 5.56 3.61 0.77 o 1 8 -2 103.21 67.72 2.97 o 1 8 -1 18.98 10.92 1.30 o 1 8 0 13.69 13.74 1.61 o 1 9 -4 80.85 89.99 3.45 o 1 9 -3 100.50 92.39 3.67 o 1 9 -2 68.05 54.52 2.91 o 1 9 -1 56.00 35.18 2.40 o 1 9 0 0.20 0.30 0.46 < 1 10 -4 13.69 11.06 1.42 o 1 10 -3 18.40 16.38 1.61 o 1 10 -2 88.36 67.79 3.32 o 1 10 -1 90.65 51.32 3.03 o 1 11 -3 7.56 2.95 0.85 o 1 11 -2 40.30 27.59 2.17 o 2 -12 1 55.43 56.10 3.70 o 2 -11 0 8.18 9.19 1.28 o 2 -11 1 73.85 76.34 4.08 o 2 -11 2 195.09 181.87 5.68 o 2 -10 -1 50.16 46.96 2.81 o 2 -10 0 105.86 123.61 6.11 o 2 -10 1 11.76 11.41 1.70 o 2 -10 2 252.48 253.32 6.82 o 2 -10 3 62.81 60.59 2.92 o 2 -9 -2 0.22 3.29 0.99 o 2 -9 -1 192.22 208.90 5.68 o 2 -9 0 12.70 12.74 1.38 o 2 -9 2 141.63 149.37 5.02 o 2 -9 3 0.36 2.82 0.72 o 2 -9 4 4.98 8.74 0.99 o 2 -8 -3 287.12 309.83 7.48 o 2 -8 -2 5.67 9.87 1.38 o 2 -8 -1 54.86 60.95 2.95 o 2 -8 0 333.72 316.85 6.07 o 2 -8 1 0.15 0.66 0.63 < 2 -8 3 23.63 21.45 1.69 o 2 -8 4 54.54 49.70 2.16 o 2 -8 5 30.60 30.18 1.34 o 2 -7 -4 156.57 178.77 5.69 o 2 -7 -3 75.98 69.79 3.40 o 2 -7 -2 137.31 139.89 4.46 o 2 -7 -1 0.07 0.38 0.53 < 2 -7 0 1.32 1.55 0.58 < 2 -7 1 5.38 5.70 1.15 o 2 -7 2 105.24 121.55 4.16 o 2 -7 3 39.56 38.23 2.15 o 2 -6 -5 17.17 20.43 2.02 o 2 -6 -4 0.22 0.06 0.87 < 2 -6 -3 450.20 462.72 8.08 o 2 -6 -2 15.31 16.56 1.52 o 2 -6 -1 161.40 174.25 4.39 o 2 -6 0 247.58 229.98 6.53 o 2 -6 1 425.54 494.25 9.07 o 2 -5 -6 329.65 341.65 7.73 o 2 -5 -5 47.15 54.50 2.99 o 2 -5 -4 163.79 175.41 5.01 o 2 -5 -3 1456.04 1333.47 12.95 o 2 -5 -2 27.29 24.53 1.71 o 2 -5 -1 1633.49 1638.16 12.53 o 2 -4 -7 68.77 75.59 4.97 o 2 -4 -6 15.94 14.76 1.62 o 2 -4 -5 185.63 190.61 5.15 o 2 -4 -4 550.11 480.23 7.78 o 2 -4 -3 141.56 144.05 5.58 o 2 -4 -2 14.27 18.77 1.36 o 2 -4 -1 137.53 137.86 4.85 o 2 -3 -8 108.50 96.20 4.02 o 2 -3 -7 284.57 286.10 9.67 o 2 -3 -6 453.82 456.86 8.00 o 2 -3 -5 125.11 134.30 4.08 o 2 -3 -4 134.15 118.98 3.65 o 2 -3 -3 124.97 131.93 5.05 o 2 -3 -2 416.67 373.75 7.50 o 2 -2 -9 80.71 105.26 4.25 o 2 -2 -8 7.56 10.34 1.34 o 2 -2 -7 15.29 13.74 1.49 o 2 -2 -6 253.18 254.76 5.58 o 2 -2 -5 211.13 217.66 4.92 o 2 -2 -4 0.42 0.16 0.44 < 2 -1 -10 68.83 80.31 3.60 o 2 -1 -9 42.05 49.22 2.79 o 2 -1 -8 30.99 34.49 2.24 o 2 -1 -7 2.65 2.85 0.76 o 2 -1 -6 172.82 168.79 4.27 o 2 -1 -5 0.65 0.72 0.54 < 2 -1 -4 449.82 422.70 7.53 o 2 0 -11 20.03 34.61 3.30 o 2 0 -10 44.70 46.99 2.53 o 2 0 -9 28.10 29.29 1.99 o 2 0 -8 11.75 9.33 1.12 o 2 0 -7 29.60 28.63 1.77 o 2 0 -6 165.93 142.57 3.61 o 2 1 -10 3.82 4.17 0.79 o 2 1 -9 0.30 0.53 0.66 < 2 1 -7 21.39 30.47 2.30 o 2 1 -6 213.81 251.72 6.30 o 2 2 -10 82.09 81.49 3.68 o 2 2 -9 12.05 19.69 1.83 o 2 2 -8 120.14 119.70 4.15 o 2 2 -7 3.31 6.15 1.02 o 2 2 -6 643.38 652.70 9.02 o 2 3 -9 0.32 0.86 0.43 < 2 3 -8 0.01 0.20 0.35 < 2 3 -7 88.28 93.37 3.14 o 2 3 -6 242.62 207.53 4.43 o 2 4 -8 109.83 90.87 2.37 o 2 4 -7 294.37 279.06 4.48 o 2 5 -7 13.28 7.71 0.41 o 2 5 -6 15.43 13.86 0.86 o 2 8 -6 102.11 85.77 2.19 o 2 8 -5 92.17 64.96 2.07 o 3 -12 1 0.40 0.17 0.59 < 3 -11 0 60.20 80.64 4.96 o 3 -11 1 10.17 11.40 1.75 o 3 -10 -1 94.79 93.50 5.67 o 3 -10 0 109.29 120.85 5.89 o 3 -10 1 18.90 24.84 2.49 o 3 -9 -2 10.90 17.90 1.94 o 3 -9 -1 195.30 244.29 9.21 o 3 -9 0 21.54 31.77 3.23 o 3 -8 -4 28.75 29.72 2.51 o 3 -8 -3 1.53 5.83 1.18 o 3 -8 -2 1.54 4.04 1.45 < 3 -8 -1 72.16 94.05 5.68 o 3 -7 -5 7.56 6.10 1.29 o 3 -7 -4 210.28 212.70 6.14 o 3 -7 -3 140.88 150.20 5.09 o 3 -7 -2 86.63 102.60 5.90 o 3 -6 -5 7.96 8.65 1.36 o 3 -6 -4 87.63 92.73 3.96 o 3 -6 -3 92.57 82.38 3.59 o 3 -5 -6 132.18 131.24 4.78 o 3 -5 -5 82.64 68.03 3.30 o 3 -5 -4 63.03 52.77 2.80 o 3 -4 -7 121.89 114.15 6.05 o 3 -4 -6 18.56 14.20 1.56 o 3 -4 -5 2.54 3.73 0.85 o 3 -4 -4 427.70 418.05 9.67 o 3 -3 -8 2.00 1.37 1.03 < 3 -3 -7 51.25 52.24 4.22 o 3 -3 -6 283.45 290.10 6.44 o 3 -3 -5 25.34 22.72 2.31 o 3 -2 -9 0.66 0.18 0.81 < 3 -2 -8 262.68 278.95 6.63 o 3 -2 -7 6.07 9.14 1.26 o 3 -2 -6 420.58 378.52 9.46 o 3 -1 -10 47.44 58.82 4.24 o 3 -1 -9 59.00 74.62 4.78 o 3 -1 -8 416.14 432.08 10.62 o 3 -1 -7 18.23 19.02 2.30 o 3 -1 -6 14.67 16.44 1.90 o 3 0 -11 90.70 112.13 5.90 o 3 0 -10 230.25 276.16 8.62 o 3 0 -9 212.40 223.66 7.82 o 3 0 -8 39.89 34.97 2.96 o 3 0 -7 369.05 353.30 8.87 o 3 1 -10 8.84 12.66 1.85 o 3 1 -9 1.09 2.07 0.92 < 3 1 -8 3.63 2.79 0.95 < 3 1 -7 132.16 125.02 4.92 o 3 2 -10 11.97 12.67 1.67 o 3 2 -9 17.39 26.95 2.39 o 3 2 -8 215.93 242.49 6.95 o 3 3 -9 42.07 43.91 2.74 o 3 3 -8 148.72 186.82 5.69 o 3 4 -9 18.14 13.28 1.37 o 3 4 -8 13.60 11.86 1.34 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 2022905