#------------------------------------------------------------------------------ #$Date: 2023-05-06 10:07:09 +0300 (Sat, 06 May 2023) $ #$Revision: 283563 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569089.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1569089 loop_ _publ_author_name 'Shablinskii, Andrey P.' 'Povolotskiy, Alexey V.' 'Yuriev, Artem A.' 'Biryukov, Yaroslav P.' 'Bubnova, Rimma S.' 'Avdontceva, Margarita S.' 'Janson, Svetlana Yu.' 'Filatov, Stanislav K.' _publ_section_title ; Novel Red-Emitting BaBi2B4O10:Eu3+ Phosphors: Synthesis, Crystal Structure and Luminescence ; _journal_issue 4 _journal_name_full Symmetry _journal_page_first 918 _journal_paper_doi 10.3390/sym15040918 _journal_volume 15 _journal_year 2023 _chemical_formula_sum 'B4 Ba Bi1.574 Eu0.426 O10' _chemical_formula_weight 734.2 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 102.424(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2360(16) _cell_length_b 6.3962(9) _cell_length_c 12.3912(18) _cell_measurement_reflns_used 5194 _cell_measurement_temperature 293 _cell_measurement_theta_max 33.86 _cell_measurement_theta_min 3.54 _cell_volume 792.3(2) _computing_cell_refinement 'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)' _diffrn_ambient_temperature 293 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.86 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_unetI/netI 0.0377 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 8343 _diffrn_reflns_theta_full 31.09 _diffrn_reflns_theta_max 33.51 _diffrn_reflns_theta_min 3.37 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 43.169 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.38 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 6.1556 _exptl_crystal_description prizm _exptl_crystal_F_000 1254 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.32 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_number_constraints 18 _refine_ls_number_parameters 156 _refine_ls_number_reflns 2681 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0269 _refine_ls_shift/su_max 0.0321 _refine_ls_shift/su_mean 0.0025 _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 0.0281 _refine_ls_wR_factor_ref 0.0299 _reflns_number_gt 2083 _reflns_number_total 2681 _reflns_threshold_expression I>3\s(I) _cod_data_source_file BaBi16Eu04B4O10.cif _cod_data_source_block I _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/current/MDPI/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_sg_symbol_Hall '-P 2ycb' _cod_original_formula_sum 'B4 Ba1 Bi1.574 Eu0.426 O10' _cod_database_code 1569089 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 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 Bi1 Bi 0.48200(3) 0.17168(4) 0.11937(2) Uani 0.01249(9) 4 0.686(9) d . . . Eu1' Eu 0.48200(3) 0.17168(4) 0.11937(2) Uani 0.01249(9) 4 0.314(9) d . . . Bi2 Bi 0.73039(3) 0.14451(4) 0.37388(2) Uani 0.01211(9) 4 0.888(9) d . . . Eu2' Eu 0.73039(3) 0.14451(4) 0.37388(2) Uani 0.01211(9) 4 0.112(9) d . . . Ba1 Ba 0.12748(4) 0.09774(6) -0.12555(3) Uani 0.01208(13) 4 1 d . . . O1 O 0.3126(5) 0.4445(6) -0.1063(4) Uani 0.0140(15) 4 1 d . . . O2 O 0.2902(5) 0.2822(8) 0.2227(5) Uani 0.0260(19) 4 1 d . . . O3 O 0.5570(5) -0.1368(7) 0.0909(4) Uani 0.0197(17) 4 1 d . . . O4 O -0.1361(5) -0.0053(7) -0.2313(4) Uani 0.0147(15) 4 1 d . . . O5 O 0.7278(5) 0.4943(7) 0.4089(4) Uani 0.0182(16) 4 1 d . . . O6 O 0.4970(5) 0.0788(8) 0.2956(4) Uani 0.0206(17) 4 1 d . . . O7 O 0.1266(5) -0.3287(7) -0.1003(4) Uani 0.0142(15) 4 1 d . . . O8 O 0.7127(4) 0.2188(7) 0.2024(4) Uani 0.0126(14) 4 1 d . . . O9 O 0.9461(5) 0.0766(7) 0.3644(4) Uani 0.0162(16) 4 1 d . . . O10 O 0.0872(5) 0.2282(7) 0.0753(4) Uani 0.0180(16) 4 1 d . . . B1 B -0.1963(8) -0.1257(12) -0.1565(7) Uani 0.015(2) 4 1 d . . . B2 B 0.0062(7) 0.3856(11) 0.1046(6) Uani 0.011(2) 4 1 d . . . B3 B 0.3906(8) 0.1968(13) 0.3336(8) Uani 0.024(3) 4 1 d . . . B4 B 0.2162(7) 0.5920(11) -0.1721(6) Uani 0.011(2) 4 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 Bi1 Bi 0.01067(14) 0.01175(15) 0.01586(17) 0.00094(9) 0.00461(11) -0.00087(9) Eu1' Eu 0.01067(14) 0.01175(15) 0.01586(17) 0.00094(9) 0.00461(11) -0.00087(9) Bi2 Bi 0.01023(13) 0.01095(14) 0.01596(16) -0.00134(9) 0.00461(10) 0.00036(9) Eu2' Eu 0.01023(13) 0.01095(14) 0.01596(16) -0.00134(9) 0.00461(10) 0.00036(9) Ba1 Ba 0.0115(2) 0.0100(2) 0.0157(2) -0.00048(13) 0.00515(15) -0.00084(13) O1 O 0.012(2) 0.010(2) 0.020(3) 0.0019(17) 0.005(2) -0.0010(18) O2 O 0.014(2) 0.013(3) 0.053(4) -0.0021(19) 0.012(3) -0.009(2) O3 O 0.023(3) 0.016(3) 0.022(3) 0.0125(19) 0.010(2) 0.010(2) O4 O 0.011(2) 0.015(2) 0.018(3) -0.0013(17) 0.003(2) 0.0047(18) O5 O 0.014(2) 0.018(3) 0.025(3) -0.0061(18) 0.011(2) 0.001(2) O6 O 0.012(2) 0.029(3) 0.022(3) -0.001(2) 0.007(2) -0.008(2) O7 O 0.012(2) 0.013(2) 0.020(3) -0.0039(17) 0.009(2) -0.0023(18) O8 O 0.008(2) 0.012(2) 0.018(3) -0.0025(16) 0.0037(19) 0.0029(18) O9 O 0.011(2) 0.009(2) 0.029(3) -0.0015(17) 0.007(2) 0.0001(19) O10 O 0.024(3) 0.018(2) 0.016(3) 0.013(2) 0.013(2) 0.0051(19) B1 B 0.016(4) 0.015(4) 0.012(4) -0.001(3) 0.001(3) 0.000(3) B2 B 0.007(3) 0.012(3) 0.014(4) 0.006(2) 0.004(3) 0.004(3) B3 B 0.016(4) 0.023(4) 0.037(6) -0.004(3) 0.013(4) -0.011(4) B4 B 0.005(3) 0.011(3) 0.017(4) -0.002(2) 0.002(3) 0.001(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Eu -0.1578 3.6682 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 '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 Bi1 O3 . . . 129.98(19) ? O2 Bi1 O3 . . 3_655 122.93(17) ? O2 Bi1 O5 . . 2_645 57.53(16) ? O2 Bi1 O6 . . . 60.21(17) ? O2 Bi1 O6 . . 2_655 64.95(15) ? O2 Bi1 O8 . . . 121.60(16) ? O3 Bi1 O3 . . 3_655 74.86(17) ? O3 Bi1 O5 . . 2_645 83.26(18) ? O3 Bi1 O6 . . . 88.00(19) ? O3 Bi1 O6 . . 2_655 154.71(16) ? O3 Bi1 O8 . . . 80.40(17) ? O3 Bi1 O5 3_655 . 2_645 82.58(18) ? O3 Bi1 O6 3_655 . . 159.05(16) ? O3 Bi1 O6 3_655 . 2_655 116.53(15) ? O3 Bi1 O8 3_655 . . 111.93(17) ? O5 Bi1 O6 2_645 . . 83.54(18) ? O5 Bi1 O6 2_645 . 2_655 119.42(16) ? O5 Bi1 O8 2_645 . . 154.17(16) ? O6 Bi1 O6 . . 2_655 84.03(17) ? O6 Bi1 O8 . . . 76.05(17) ? O6 Bi1 O8 2_655 . . 74.40(14) ? O2 Bi2 O5 2_645 . . 163.85(18) ? O2 Bi2 O6 2_645 . . 71.59(16) ? O2 Bi2 O7 2_645 . 2_655 118.47(15) ? O2 Bi2 O8 2_645 . . 76.12(17) ? O2 Bi2 O9 2_645 . . 77.86(16) ? O5 Bi2 O6 . . . 101.31(17) ? O5 Bi2 O7 . . 2_655 77.30(15) ? O5 Bi2 O8 . . . 88.23(18) ? O5 Bi2 O9 . . . 104.35(17) ? O6 Bi2 O7 . . 2_655 130.87(17) ? O6 Bi2 O8 . . . 77.02(18) ? O6 Bi2 O9 . . . 146.37(18) ? O7 Bi2 O8 2_655 . . 150.32(15) ? O7 Bi2 O9 2_655 . . 76.46(16) ? O8 Bi2 O9 . . . 82.39(18) ? O1 Ba1 O2 . . 4_554 52.20(14) ? O1 Ba1 O4 . . . 139.78(12) ? O1 Ba1 O5 . . 2_645 84.38(13) ? O1 Ba1 O7 . . . 140.37(13) ? O1 Ba1 O8 . . 3_655 99.04(13) ? O1 Ba1 O9 . . 4_454 81.29(13) ? O1 Ba1 O10 . . . 85.17(14) ? O2 Ba1 O4 4_554 . . 113.01(15) ? O2 Ba1 O5 4_554 . 2_645 114.93(14) ? O2 Ba1 O7 4_554 . . 110.91(15) ? O2 Ba1 O8 4_554 . 3_655 61.48(14) ? O2 Ba1 O9 4_554 . 4_454 104.29(15) ? O2 Ba1 O10 4_554 . . 137.35(14) ? O4 Ba1 O5 . . 2_645 129.53(14) ? O4 Ba1 O7 . . . 78.12(13) ? O4 Ba1 O8 . . 3_655 103.69(13) ? O4 Ba1 O9 . . 4_454 65.76(13) ? O4 Ba1 O10 . . . 100.24(15) ? O5 Ba1 O7 2_645 . . 71.08(13) ? O5 Ba1 O8 2_645 . 3_655 86.06(14) ? O5 Ba1 O9 2_645 . 4_454 115.05(15) ? O5 Ba1 O10 2_645 . . 50.54(14) ? O7 Ba1 O8 . . 3_655 50.03(15) ? O7 Ba1 O9 . . 4_454 137.05(14) ? O7 Ba1 O10 . . . 101.19(15) ? O8 Ba1 O9 3_655 . 4_454 158.71(14) ? O8 Ba1 O10 3_655 . . 136.00(13) ? O9 Ba1 O10 4_454 . . 65.28(14) ? O1 B1 O2 2_544 . 3_555 59.0(3) ? O1 B1 O4 2_544 . . 54.3(3) ? O1 B1 O5 2_544 . 4_454 107.9(4) ? O1 B1 O10 2_544 . 3_555 145.4(5) ? O2 B1 O4 3_555 . . 108.4(6) ? O2 B1 O5 3_555 . 4_454 108.9(6) ? O2 B1 O10 3_555 . 3_555 112.0(5) ? O4 B1 O5 . . 4_454 113.1(6) ? O4 B1 O10 . . 3_555 107.9(6) ? O5 B1 O10 4_454 . 3_555 106.5(6) ? O4 B2 O7 4_555 . 3_555 57.0(4) ? O4 B2 O9 4_555 . 2_655 76.2(4) ? O4 B2 O9 4_555 . 4_454 132.7(3) ? O4 B2 O10 4_555 . . 143.1(5) ? O7 B2 O9 3_555 . 2_655 122.7(6) ? O7 B2 O9 3_555 . 4_454 89.6(4) ? O7 B2 O10 3_555 . . 115.3(6) ? O9 B2 O9 2_655 . 4_454 101.6(5) ? O9 B2 O10 2_655 . . 122.0(6) ? O9 B2 O10 4_454 . . 78.6(4) ? O1 B3 O2 4_555 . . 108.3(5) ? O1 B3 O3 4_555 . 2_655 106.5(7) ? O1 B3 O4 4_555 . 3_555 56.1(3) ? O1 B3 O6 4_555 . . 110.8(6) ? O2 B3 O3 . . 2_655 112.3(6) ? O2 B3 O4 . . 3_555 55.2(3) ? O2 B3 O6 . . . 106.1(6) ? O3 B3 O4 2_655 . 3_555 140.0(6) ? O3 B3 O6 2_655 . . 112.7(6) ? O4 B3 O6 3_555 . . 107.3(5) ? O1 B4 O2 . . 4_554 60.9(3) ? O1 B4 O4 . . 2_554 112.1(5) ? O1 B4 O7 . . 1_565 108.1(6) ? O1 B4 O8 . . 3_665 110.5(5) ? O2 B4 O4 4_554 . 2_554 55.0(3) ? O2 B4 O7 4_554 . 1_565 143.0(4) ? O2 B4 O8 4_554 . 3_665 111.4(5) ? O4 B4 O7 2_554 . 1_565 109.2(5) ? O4 B4 O8 2_554 . 3_665 111.2(6) ? O7 B4 O8 1_565 . 3_665 105.5(5) ? 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 Bi1 O2 . . 2.660(6) ? Bi1 O3 . . 2.174(5) ? Bi1 O3 . 3_655 2.559(5) ? Bi1 O5 . 2_645 2.387(5) ? Bi1 O6 . . 2.236(5) ? Bi1 O6 . 2_655 2.800(5) ? Bi1 O8 . . 2.384(4) ? Bi2 O2 . 2_645 2.596(5) ? Bi2 O5 . . 2.280(5) ? Bi2 O6 . . 2.414(5) ? Bi2 O7 . 2_655 2.877(5) ? Bi2 O8 . . 2.147(5) ? Bi2 O9 . . 2.278(5) ? Ba1 O1 . . 2.894(4) ? Ba1 O2 . 4_554 2.872(6) ? Ba1 O4 . . 2.812(4) ? Ba1 O5 . 2_645 2.851(5) ? Ba1 O7 . . 2.746(4) ? Ba1 O8 . 3_655 2.890(5) ? Ba1 O9 . 4_454 2.775(5) ? Ba1 O10 . . 2.739(5) ? B1 O1 . 2_544 2.958(9) ? B1 O2 . 3_555 1.503(9) ? B1 O4 . . 1.442(10) ? B1 O5 . 4_454 1.495(10) ? B1 O10 . 3_555 1.485(9) ? B2 O4 . 4_555 2.849(10) ? B2 O7 . 3_555 1.397(9) ? B2 O9 . 2_655 1.341(8) ? B2 O9 . 4_454 2.916(9) ? B2 O10 . . 1.401(9) ? B3 O1 . 4_555 1.505(11) ? B3 O2 . . 1.623(10) ? B3 O3 . 2_655 1.442(10) ? B3 O4 . 3_555 2.911(9) ? B3 O6 . . 1.482(11) ? B4 O1 . . 1.478(8) ? B4 O2 . 4_554 2.903(9) ? B4 O4 . 2_554 1.438(8) ? B4 O7 . 1_565 1.498(10) ? B4 O8 . 3_665 1.500(9) ? 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 2 0 0 1887.89 2003.35 55.84 o 3 0 0 79018.80 86849.00 1197.12 o 4 0 0 87466.00 95155.60 1486.81 o 5 0 0 253934.00 266595.00 4034.62 o 6 0 0 82.44 143.10 76.78 < 7 0 0 23430.20 23544.60 502.58 o 8 0 0 100385.00 99727.70 1661.31 o 9 0 0 31637.90 30095.60 1273.91 o 10 0 0 393.56 359.49 279.21 < 11 0 0 375.55 101.21 321.09 < 12 0 0 3665.53 3294.71 481.64 o 13 0 0 24848.40 26193.60 1336.73 o 14 0 0 2381.96 2443.11 554.93 o 1 1 0 9363.44 9751.49 146.59 o 2 1 0 5698.20 6090.32 125.65 o 3 1 0 132189.00 137920.00 2108.05 o 4 1 0 37845.30 39592.30 684.07 o 5 1 0 9508.78 8910.36 233.84 o 6 1 0 6207.55 6341.61 209.41 o 7 1 0 30176.00 31209.00 610.78 o 8 1 0 53815.90 54355.70 973.75 o 9 1 0 7724.50 8222.80 418.82 o 10 1 0 1896.53 1710.18 261.76 o 11 1 0 23821.80 23844.70 848.11 o 12 1 0 37978.10 35498.40 1553.12 o 13 1 0 5064.61 5291.07 614.27 o 14 1 0 702.50 1218.06 495.60 < 0 2 0 19394.90 21080.50 523.52 o 1 2 0 36385.50 39480.60 516.54 o 2 2 0 4672.94 5381.82 108.19 o 3 2 0 1744.63 1821.86 62.82 o 4 2 0 36764.70 38231.20 492.11 o 5 2 0 11052.90 11646.60 198.94 o 6 2 0 391.58 338.55 66.31 o 7 2 0 3315.49 3200.47 132.63 o 8 2 0 1137.68 1371.63 132.63 o 9 2 0 9636.83 10037.70 376.94 o 10 2 0 1940.24 2083.62 219.88 o 11 2 0 2508.82 2656.01 258.27 o 12 2 0 983.47 841.13 240.82 o 13 2 0 235.39 62.82 244.31 < 1 3 0 271.79 457.21 55.84 o 2 3 0 19666.50 19852.00 289.68 o 3 3 0 23696.40 23959.90 349.02 o 4 3 0 3304.83 3444.78 115.18 o 5 3 0 35139.80 35770.60 572.39 o 6 3 0 7280.10 6914.00 181.49 o 7 3 0 216.58 272.23 83.76 o 8 3 0 569.67 680.58 111.68 o 9 3 0 1132.85 1099.40 202.43 o 10 3 0 22048.60 21652.90 743.40 o 11 3 0 2675.28 2240.68 303.64 o 12 3 0 1627.23 1846.29 268.74 o 13 3 0 3009.52 3151.61 328.07 o 0 4 0 124052.00 125551.00 2827.03 o 1 4 0 1017.82 1263.44 153.57 o 2 4 0 4087.71 4411.56 157.06 o 3 4 0 10226.80 10044.70 195.45 o 4 4 0 15280.60 15245.00 258.27 o 5 4 0 25639.30 25404.80 397.88 o 6 4 0 1955.03 1807.90 118.67 o 7 4 0 11470.40 11377.90 279.21 o 8 4 0 28494.90 28172.50 586.35 o 9 4 0 4793.23 4973.47 324.58 o 10 4 0 977.53 1420.49 251.29 o 11 4 0 1497.52 928.38 261.76 o 12 4 0 837.86 1040.07 247.80 o 13 4 0 12007.50 11943.30 614.27 o 1 5 0 30514.10 32098.90 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o -3 1 12 13982.80 14026.90 614.27 o -2 1 12 9518.96 10589.10 544.46 o -1 1 12 10994.20 11234.80 488.62 o 0 1 12 3153.93 2781.65 181.49 o 1 1 12 750.21 624.74 136.12 o 2 1 12 208.65 188.47 174.51 < 3 1 12 29351.80 29812.90 959.79 o 4 1 12 14540.00 15269.40 649.17 o 5 1 12 608.64 781.79 296.66 < 6 1 12 2547.29 2191.82 338.55 o 7 1 12 6866.22 6959.37 495.60 o 8 1 12 16471.30 17778.80 1259.95 o -12 2 12 3163.19 3134.16 401.37 o -11 2 12 250.27 -52.35 289.68 < -10 2 12 758.57 855.09 289.68 < -9 2 12 9448.35 10407.60 432.78 o -8 2 12 2360.82 2537.34 223.37 o -7 2 12 2844.23 2879.38 188.47 o -6 2 12 1097.35 998.18 146.59 o -5 2 12 3701.35 3378.47 191.96 o -4 2 12 20736.90 20099.80 492.11 o -3 2 12 1189.54 1200.61 181.49 o -2 2 12 275.60 331.57 157.06 < -1 2 12 7565.61 7046.62 328.07 o 0 2 12 3813.19 3224.90 237.33 o 1 2 12 6933.52 6875.60 321.09 o 2 2 12 54.15 0.00 310.62 < 3 2 12 33.63 -160.55 321.09 < 4 2 12 6885.50 6366.04 411.84 o 5 2 12 1338.61 1022.62 254.78 o 6 2 12 34.29 108.19 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4 12 3659.60 3343.57 279.21 o -1 4 12 35.64 -24.43 254.78 < 0 4 12 35883.50 40185.60 1221.55 o 1 4 12 137.61 171.02 219.88 < 2 4 12 2136.45 1895.15 380.43 o 3 4 12 334.60 251.29 317.60 < 4 4 12 2484.38 2893.34 439.76 o 5 4 12 12001.30 11629.20 684.07 o 6 4 12 1659.83 1280.89 383.92 o 7 4 12 4565.76 4872.26 523.52 o 8 4 12 6349.51 6739.49 614.27 o -10 5 12 1434.67 949.32 293.17 o -9 5 12 65.92 -6.98 226.86 < -8 5 12 10122.00 9524.63 425.80 o -7 5 12 10666.70 11161.50 450.23 o -6 5 12 2363.18 2355.85 261.76 o -5 5 12 7171.48 7364.23 373.45 o -4 5 12 1585.77 1270.42 226.86 o -3 5 12 9598.81 10142.40 429.29 o -2 5 12 913.46 579.37 216.39 < -1 5 12 15273.20 15461.40 666.62 o 0 5 12 2206.31 1968.45 286.19 o 1 5 12 4059.80 3308.67 439.76 o 2 5 12 70.40 -6.98 314.11 < 3 5 12 14841.70 16058.20 781.79 o 4 5 12 6453.54 7046.62 533.99 o 5 5 12 19.28 -335.05 345.52 < 6 5 12 18.86 24.43 380.43 < -9 6 12 14159.50 12271.40 774.81 o -8 6 12 3013.49 2771.18 460.70 o -7 6 12 6663.07 6313.69 436.27 o -6 6 12 373.16 453.72 268.74 < -5 6 12 8044.44 8104.14 481.64 o -4 6 12 33941.00 35463.50 1095.91 o -3 6 12 521.25 544.46 275.72 < -2 6 12 868.68 823.68 369.96 < -1 6 12 13745.40 14965.80 656.15 o 0 6 12 6038.80 5668.01 446.74 o 1 6 12 11916.80 12690.20 914.42 o 2 6 12 9.22 -101.21 397.88 < 3 6 12 14.93 575.88 408.35 < 4 6 12 17409.20 19890.40 1106.38 o 5 6 12 975.84 1022.62 471.17 < -5 7 12 1972.64 2104.56 523.52 o -4 7 12 9.50 -83.76 443.25 < -3 7 12 1669.11 1612.45 523.52 o -2 7 12 944.84 931.87 478.15 < -1 7 12 4266.28 3999.72 610.78 o -12 1 13 5662.56 5821.58 495.60 o -11 1 13 6175.36 5325.98 457.21 o -10 1 13 351.08 73.29 237.33 < -9 1 13 52.44 191.96 223.37 < -8 1 13 760.27 687.56 209.41 o -7 1 13 1537.90 1437.94 230.35 o -6 1 13 21453.70 22169.50 663.13 o -5 1 13 1833.77 1786.96 240.82 o -4 1 13 7398.13 6739.49 373.45 o -3 1 13 3589.81 3081.81 342.04 o -2 1 13 3107.29 3064.36 296.66 o -1 1 13 15184.70 16065.20 614.27 o 0 1 13 768.91 774.81 383.92 < 1 1 13 6705.64 6969.84 680.58 o 2 1 13 15506.30 16819.10 1169.20 o 3 1 13 12000.20 11873.50 558.42 o 4 1 13 11.06 -191.96 265.25 < 5 1 13 778.03 408.35 544.46 < 6 1 13 30.56 115.18 513.05 < 7 1 13 6569.61 6390.47 872.54 o -12 2 13 4599.41 4484.85 596.82 o -11 2 13 368.71 715.48 321.09 < -10 2 13 5942.71 5434.17 366.47 o -9 2 13 61592.40 64738.90 1239.00 o -8 2 13 346.67 300.15 184.98 < -7 2 13 758.02 903.95 188.47 o -6 2 13 11427.00 10289.00 321.09 o -5 2 13 12186.40 11660.60 366.47 o -4 2 13 31982.40 32552.70 698.03 o -3 2 13 1694.27 1636.88 171.02 o -2 2 13 2980.11 3643.72 265.25 o -1 2 13 34512.10 36849.10 1141.28 o 0 2 13 6748.14 7140.86 464.19 o 1 2 13 1127.56 1301.83 293.17 o 2 2 13 1043.52 1403.04 359.49 o 3 2 13 814.95 781.79 251.29 o 4 2 13 16791.80 17866.10 621.25 o 5 2 13 403.89 404.86 247.80 < 6 2 13 19928.80 21073.60 691.05 o -11 3 13 4941.61 5200.33 457.21 o -10 3 13 5623.25 5067.70 369.96 o -9 3 13 142.40 -6.98 202.43 < -8 3 13 2362.99 2059.19 230.35 o -7 3 13 160.08 -17.45 181.49 < -6 3 13 30672.20 31219.40 998.18 o -5 3 13 7731.74 7294.42 349.02 o -4 3 13 1111.64 1064.50 272.23 o -3 3 13 2809.80 2610.64 300.15 o -2 3 13 21548.10 21890.20 799.24 o -1 3 13 29489.90 29100.90 980.73 o 0 3 13 2408.25 2258.13 331.57 o 1 3 13 0.67 -10.47 237.33 < 2 3 13 21590.70 23080.40 973.75 o 3 3 13 28753.60 29732.60 1134.30 o 4 3 13 3013.06 3626.27 471.17 o 5 3 13 775.80 1364.65 397.88 o 6 3 13 3397.11 3636.74 349.02 o -10 4 13 11923.50 10707.80 575.88 o -9 4 13 5983.67 5922.79 443.25 o -8 4 13 10171.60 9685.18 523.52 o -7 4 13 201.27 209.41 230.35 < -6 4 13 2250.62 2404.72 275.72 o -5 4 13 27458.80 28940.40 795.76 o -4 4 13 1425.88 1497.28 247.80 o -3 4 13 177.54 174.51 205.92 < -2 4 13 2020.35 2146.44 321.09 o -1 4 13 1046.79 1186.65 293.17 o 0 4 13 8491.79 9269.85 404.86 o 1 4 13 135.05 -115.18 349.02 < 2 4 13 4404.77 4687.28 516.54 o 3 4 13 2322.77 2265.11 432.78 o 4 4 13 30.92 -139.61 373.45 < 5 4 13 123.00 258.27 366.47 < 6 4 13 1139.48 907.44 401.37 < -10 5 13 2790.02 2348.87 356.00 o -9 5 13 97.82 -230.35 279.21 < -8 5 13 178.03 -80.27 275.72 < -7 5 13 7218.25 7224.62 492.11 o -6 5 13 204.28 390.90 233.84 < -5 5 13 1075.21 1326.26 251.29 o -4 5 13 11129.30 11137.10 467.68 o -3 5 13 275.62 -24.43 230.35 < -2 5 13 8199.53 7256.03 481.64 o -1 5 13 2074.62 2115.03 359.49 o 0 5 13 500.09 251.29 356.00 < 1 5 13 15371.20 15004.20 788.78 o 2 5 13 61.06 -83.76 376.94 < 3 5 13 885.49 823.68 376.94 < 4 5 13 8692.23 8714.92 621.25 o 5 5 13 83.43 -188.47 345.52 < -8 6 13 1509.51 1064.50 418.82 < -7 6 13 5378.44 4823.39 533.99 o -6 6 13 35.86 373.45 349.02 < -5 6 13 394.10 150.08 272.23 < -4 6 13 1083.09 404.86 296.66 < -3 6 13 4487.82 3420.35 394.39 o -2 6 13 3363.55 3364.51 516.54 o -1 6 13 5640.25 5496.99 684.07 o 0 6 13 892.23 150.08 446.74 < 1 6 13 787.62 554.93 450.23 < 2 6 13 1048.92 757.36 481.64 < 3 6 13 85.10 -143.10 467.68 < -11 0 14 209.21 778.30 467.68 < -10 0 14 38209.90 37857.70 1211.08 o -9 0 14 4535.06 4135.83 404.86 o -8 0 14 909.91 994.69 289.68 o -7 0 14 168.85 198.94 258.27 < -6 0 14 243.99 1054.03 296.66 o -5 0 14 33151.00 32465.40 1071.48 o -4 0 14 2235.03 1720.65 324.58 o -3 0 14 24885.80 24326.40 1225.04 o -2 0 14 5546.56 5629.62 575.88 o -1 0 14 177.22 38.39 338.55 < 0 0 14 1311.16 1218.06 408.35 < 1 0 14 10694.80 12861.20 910.93 o 2 0 14 26331.00 27286.00 1539.16 o 3 0 14 3084.07 2554.79 614.27 o 4 0 14 491.28 520.03 513.05 < 5 0 14 27974.50 27889.80 1595.00 o -12 1 14 4439.86 5852.99 708.50 o -11 1 14 8568.04 9053.46 582.86 o -10 1 14 10365.80 11081.20 495.60 o -9 1 14 1021.50 1169.20 258.27 o -8 1 14 597.62 813.21 240.82 o -7 1 14 32146.50 33837.00 903.95 o -6 1 14 22150.70 22239.30 691.05 o -5 1 14 562.70 464.19 233.84 < -4 1 14 3057.41 2293.03 342.04 o -3 1 14 5534.49 5657.54 593.33 o -2 1 14 37519.70 36894.40 1636.88 o -1 1 14 13660.30 16117.50 998.18 o 0 1 14 2389.82 3511.10 537.48 o 1 1 14 8909.94 9653.77 813.21 o 2 1 14 15781.60 17304.20 1218.06 o 3 1 14 3538.69 3092.28 680.58 o 4 1 14 459.17 181.49 523.52 < 5 1 14 914.87 844.62 575.88 < -11 2 14 780.17 659.64 457.21 < -10 2 14 1208.88 984.22 230.35 o -9 2 14 3804.87 3608.82 282.70 o -8 2 14 287.06 237.33 195.45 < -7 2 14 614.35 677.09 205.92 o -6 2 14 2564.75 2516.40 247.80 o -5 2 14 83.19 24.43 209.41 < -4 2 14 16.70 94.23 223.37 < -3 2 14 558.72 631.72 219.88 < -2 2 14 2111.19 2572.24 324.58 o -1 2 14 535.32 537.48 265.25 < 0 2 14 304.14 132.63 268.74 < 1 2 14 5313.42 5325.98 460.70 o 2 2 14 575.44 457.21 244.31 < 3 2 14 1471.97 1654.33 422.31 o 4 2 14 825.50 1183.16 397.88 < 5 2 14 914.33 771.32 401.37 < -10 3 14 215.33 45.37 296.66 < -9 3 14 310.90 62.82 212.90 < -8 3 14 9877.35 10365.80 411.84 o -7 3 14 4394.92 4345.24 331.57 o -6 3 14 240.28 394.39 226.86 < -5 3 14 4333.76 4296.38 390.90 o -4 3 14 33.78 -247.80 275.72 < -3 3 14 1798.26 1898.64 314.11 o -2 3 14 1376.60 848.11 286.19 < -1 3 14 1453.15 1190.14 303.64 o 0 3 14 13771.70 14407.40 687.56 o 1 3 14 772.45 1207.59 300.15 o 2 3 14 1082.75 488.62 401.37 < 3 3 14 1402.60 1019.13 394.39 < 4 3 14 600.59 390.90 373.45 < 5 3 14 3035.83 2840.99 471.17 o -9 4 14 1310.80 1151.75 328.07 o -8 4 14 2074.77 1811.39 335.05 o -7 4 14 392.60 286.19 275.72 < -6 4 14 860.18 1221.55 272.23 o -5 4 14 15450.30 16330.40 586.35 o -4 4 14 1715.94 1588.02 268.74 o -3 4 14 12444.70 12910.10 520.03 o -2 4 14 2705.94 2244.17 338.55 o -1 4 14 2937.96 3078.32 387.41 o 0 4 14 99.35 27.92 272.23 < 1 4 14 4541.56 3874.07 506.07 o 2 4 14 7812.62 9343.14 677.09 o 3 4 14 5154.35 5863.46 582.86 o 4 4 14 302.39 198.94 373.45 < -9 5 14 497.12 52.35 307.13 < -8 5 14 106.23 76.78 296.66 < -7 5 14 12894.80 12972.90 635.21 o -6 5 14 15577.90 17014.50 603.80 o -5 5 14 927.87 910.93 261.76 o -4 5 14 283.01 502.58 244.31 < -3 5 14 8734.52 8882.44 450.23 o -2 5 14 24251.10 27439.60 980.73 o -1 5 14 2702.70 2847.97 383.92 o 0 5 14 463.38 303.64 397.88 < 1 5 14 1592.82 1608.96 425.80 o 2 5 14 15139.90 14812.20 823.68 o 3 5 14 5579.82 5685.46 551.44 o 4 5 14 1073.55 698.03 383.92 < -7 6 14 1764.21 1982.41 446.74 o -6 6 14 9549.41 9678.20 722.46 o -5 6 14 125.86 349.02 387.41 < -4 6 14 281.64 -129.14 397.88 < -3 6 14 1044.23 862.07 429.29 < -2 6 14 3017.12 2771.18 397.88 o -1 6 14 3515.84 2505.93 610.78 o 0 6 14 1058.19 520.03 502.58 < 1 6 14 12090.90 12770.50 966.77 o -11 1 15 8798.49 7968.02 799.24 o -10 1 15 2639.67 2844.48 408.35 o -9 1 15 6457.73 6310.20 411.84 o -8 1 15 8146.18 7559.67 429.29 o -7 1 15 8991.69 9451.34 467.68 o -6 1 15 305.25 178.00 244.31 < -5 1 15 619.21 715.48 317.60 < -4 1 15 1580.83 1423.98 345.52 o -3 1 15 6284.88 5947.22 631.72 o -2 1 15 8782.96 10316.90 816.70 o -1 1 15 7084.21 6669.69 691.05 o 0 1 15 28.24 90.74 411.84 < 1 1 15 1168.77 533.99 436.27 < 2 1 15 180.71 1067.99 586.35 < 3 1 15 257.96 -62.82 579.37 < 4 1 15 6741.05 6812.78 896.97 o -10 2 15 1332.76 1497.28 530.50 < -9 2 15 785.04 607.29 233.84 < -8 2 15 7877.35 8596.25 394.39 o -7 2 15 7955.19 8156.49 383.92 o -6 2 15 9105.36 9807.33 460.70 o -5 2 15 1436.82 1535.67 282.70 o -4 2 15 38629.30 40841.80 1235.51 o -3 2 15 2268.47 2792.12 362.98 o -2 2 15 1308.13 1333.24 317.60 o -1 2 15 147.33 -265.25 300.15 < 0 2 15 7601.14 7873.79 544.46 o 1 2 15 40116.80 46960.00 1193.63 o 2 2 15 14.70 -6.98 387.41 < 3 2 15 123.87 20.94 380.43 < 4 2 15 9037.63 7803.99 645.68 o -9 3 15 42.60 -157.06 321.09 < -8 3 15 11923.30 10843.90 607.29 o -7 3 15 21306.10 22427.70 715.48 o -6 3 15 6435.94 6177.57 401.37 o -5 3 15 124.79 62.82 293.17 < -4 3 15 69.28 226.86 289.68 < -3 3 15 16713.90 16923.80 736.42 o -2 3 15 10858.30 11220.80 610.78 o -1 3 15 2692.46 2603.66 380.43 o 0 3 15 318.59 -265.25 321.09 < 1 3 15 1878.01 1546.14 429.29 o 2 3 15 3457.45 3277.25 513.05 o 3 3 15 198.07 -171.02 408.35 < -8 4 15 7323.38 7315.36 520.03 o -7 4 15 64.93 558.42 324.58 < -6 4 15 1839.70 1828.84 303.64 o -5 4 15 1349.51 987.71 272.23 o -4 4 15 5120.00 5123.55 373.45 o -3 4 15 14896.00 15922.10 725.95 o -2 4 15 83.42 87.25 307.13 < -1 4 15 2463.48 1832.33 380.43 o 0 4 15 14485.30 15203.10 670.11 o 1 4 15 4335.88 3765.88 540.97 o 2 4 15 5778.11 5971.65 600.31 o 3 4 15 1155.07 945.83 422.31 < -7 5 15 1744.83 1734.61 356.00 o -6 5 15 3262.27 4111.40 411.84 o -5 5 15 60.79 41.88 293.17 < -4 5 15 6128.22 7088.50 513.05 o -3 5 15 62.03 -212.90 335.05 < -2 5 15 344.54 296.66 335.05 < -1 5 15 6022.33 5636.60 439.76 o 0 5 15 168.04 -624.74 457.21 < 1 5 15 34.33 -34.90 418.82 < 2 5 15 540.74 715.48 422.31 < -4 6 15 2645.50 2889.85 523.52 o -3 6 15 29.21 -317.60 446.74 < -9 0 16 16370.50 16128.00 1106.38 o -8 0 16 33497.90 35802.00 1214.57 o -7 0 16 127.99 195.45 324.58 < -6 0 16 786.14 610.78 338.55 < -5 0 16 29173.40 31551.00 1528.69 o -4 0 16 14436.30 14606.30 970.26 o -3 0 16 10357.90 10861.40 841.13 o -2 0 16 48.92 87.25 408.35 < -1 0 16 1130.99 537.48 446.74 < 0 0 16 39543.00 43553.60 1964.96 o 1 0 16 2015.98 2345.38 429.29 o 2 0 16 386.19 -62.82 533.99 < -10 1 16 2589.12 3427.33 642.19 o -9 1 16 1014.81 394.39 492.11 < -8 1 16 4677.27 3853.13 369.96 o -7 1 16 1896.79 1724.14 310.62 o -6 1 16 54.10 -76.78 324.58 < -5 1 16 8278.69 8076.22 572.39 o -4 1 16 210.11 642.19 450.23 < -3 1 16 5048.56 4725.67 631.72 o -2 1 16 6511.60 5018.84 649.17 o -1 1 16 6440.65 5961.18 722.46 o 0 1 16 2343.70 2837.50 610.78 o 1 1 16 22.63 -240.82 366.47 < 2 1 16 21.66 -589.84 684.07 < -10 2 16 1148.48 889.99 544.46 < -9 2 16 4373.49 3696.07 687.56 o -8 2 16 1053.62 987.71 296.66 o -7 2 16 2799.29 2676.95 331.57 o -6 2 16 692.34 481.64 268.74 < -5 2 16 3135.80 3720.50 359.49 o -4 2 16 7268.18 6865.13 502.58 o -3 2 16 137.78 90.74 310.62 < -2 2 16 919.99 638.70 324.58 < -1 2 16 3198.71 3305.18 425.80 o 0 2 16 1665.25 935.36 349.02 < 1 2 16 2192.67 1245.99 432.78 < 2 2 16 5.86 -732.93 450.23 < -7 3 16 262.08 715.48 345.52 < -6 3 16 1795.81 2006.84 324.58 o -5 3 16 5844.86 6072.87 415.33 o -4 3 16 182.18 -41.88 314.11 < -3 3 16 4479.17 3895.01 443.25 o -2 3 16 3255.10 2875.89 415.33 o -1 3 16 189.15 -167.53 349.02 < 0 3 16 236.54 -94.23 345.52 < 1 3 16 125.53 425.80 429.29 < -6 4 16 790.91 1333.24 359.49 o -5 4 16 9352.78 9022.05 568.90 o -4 4 16 3012.18 3155.10 418.82 o -3 4 16 1903.20 1403.04 362.98 o -2 4 16 2385.89 2383.78 408.35 o -1 4 16 31.08 -429.29 376.94 < 0 4 16 15073.10 15259.00 876.03 o -5 5 16 4638.15 4879.24 684.07 o -4 5 16 495.05 -101.21 345.52 < -3 5 16 3671.64 3765.88 453.72 o -2 5 16 495.68 -6.98 376.94 < -1 5 16 8680.76 7011.72 656.15 o -8 1 17 52.83 -321.09 572.39 < -6 1 17 13971.30 14149.10 746.89 o -5 1 17 1540.15 2268.60 551.44 o -4 1 17 2870.27 3249.33 607.29 o -3 1 17 2937.45 2907.30 586.35 o -2 1 17 2012.34 1019.13 502.58 < -1 1 17 6183.92 6900.03 792.27 o 0 1 17 874.93 1305.32 554.93 < -5 2 17 5298.99 5636.60 488.62 o -4 2 17 12217.20 15328.80 729.44 o -3 2 17 2215.84 2031.27 380.43 o -2 2 17 2234.51 2380.29 404.86 o -1 2 17 12735.00 12965.90 708.50 o -3 3 17 1305.02 949.32 530.50 < 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 B3 . O2 . 1.52 0.02 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_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 ? ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?