#------------------------------------------------------------------------------ #$Date: 2019-11-25 23:49:19 +0200 (Mon, 25 Nov 2019) $ #$Revision: 242093 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132051.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_4132051 loop_ _publ_author_name 'Spanopoulos, Ioannis' 'Ke, Weijun' 'Stoumpos, Constantinos C.' 'Schueller, Emily C.' 'Kontsevoi, Oleg Y.' 'Seshadri, Ram' 'Kanatzidis, Mercouri G.' _publ_section_title ; Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. ; _journal_issue 17 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 5728 _journal_page_last 5742 _journal_paper_doi 10.1021/jacs.8b01034 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety (H2NCHNH2)0.73(H3NCH2CH2NH3)0.27(Pb)0.811(I)2.892 _chemical_formula_sum 'C H5 I3 N2 Pb0.96' _chemical_formula_weight 624.7 _chemical_name_common '27% ethylenediamonium formamidinium lead iodide' _space_group_IT_number 38 _space_group_name_Hall 'A 2 -2' _space_group_name_H-M_alt 'A m m 2' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 38 _symmetry_space_group_name_Hall 'A 2 -2' _symmetry_space_group_name_H-M 'A m m 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.3652(19) _cell_length_b 9.002(2) _cell_length_c 9.0065(13) _cell_measurement_reflns_used 2658 _cell_measurement_temperature 293 _cell_measurement_theta_max 29.52 _cell_measurement_theta_min 3.11 _cell_volume 516.1(2) _diffrn_ambient_temperature 293 _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'STOE IPDS 2T' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator graphite _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 0.1234 _diffrn_reflns_av_unetI/netI 0.1005 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2524 _diffrn_reflns_theta_full 29.33 _diffrn_reflns_theta_max 29.33 _diffrn_reflns_theta_min 3.2 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 1.20 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 24.598 _exptl_absorpt_correction_T_max 0.5699 _exptl_absorpt_correction_T_min 0.0829 _exptl_absorpt_correction_type integration _exptl_crystal_colour black _exptl_crystal_density_diffrn 4.0202 _exptl_crystal_description 'Black octahedron' _exptl_crystal_F_000 525 _exptl_crystal_size_max 0.6632 _exptl_crystal_size_mid 0.0482 _exptl_crystal_size_min 0.0330 _refine_diff_density_max 1.49 _refine_diff_density_min -2.21 _refine_ls_abs_structure_details ' 432 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.26(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 3.90 _refine_ls_goodness_of_fit_ref 3.02 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 10 _refine_ls_number_parameters 22 _refine_ls_number_reflns 1402 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1161 _refine_ls_R_factor_gt 0.0801 _refine_ls_shift/su_max 0.0406 _refine_ls_shift/su_mean 0.0079 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.2226 _refine_ls_wR_factor_ref 0.2264 _reflns_number_gt 820 _reflns_number_total 1402 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ja8b01034_si_007.cif _cod_data_source_block 27%_EN_FAPbI3 _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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 516.0(2) _cod_original_sg_symbol_Hall 'A -2x;-2y;2z' _cod_original_formula_sum 'C1 H5 I3 N2 Pb0.96' _cod_database_code 4132051 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,z 4 -x,y,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x,-y+1/2,z+1/2 8 -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 Pb1 Pb 0 0 -0.0045(5) Uani 0.033(4) 2 0.960(17) d I1 I 0.5 0 -0.0330(12) Uani 0.049(7) 2 1 d I2 I 0 0.7465(18) 0.2450(13) Uani 0.083(4) 4 1 d C1 C 0.5 0.5 0.085(12) Uiso 0.16(4) 2 1 d N1 N 0.5 0.63090(10) 0.024(12) Uiso 0.16(4) 4 1 d H1c1 H 0.5 0.5 0.191324 Uiso 0.197 2 1 d H1n1 H 0.5 0.639319 -0.072499 Uiso 0.197 4 1 d H2n1 H 0.5 0.710066 0.079137 Uiso 0.197 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 Pb1 Pb 0.0296(19) 0.041(8) 0.029(7) 0 0 0 I1 I 0.022(3) 0.079(15) 0.047(13) 0 0 0 I2 I 0.118(4) 0.076(9) 0.055(8) 0 0 0.053(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 12 11 30 0.0482 -10 -11 -30 0.0451 -4 30 7 0.0330 5 -30 -5 0.0362 30 3 1 0.6632 -30 -1 -1 0.6416 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_3 _geom_angle I1 Pb1 I1 1_455 . 170.8(3) I1 Pb1 I2 1_455 1_545 93.24(14) I1 Pb1 I2 1_455 5_544 86.71(15) I1 Pb1 I2 1_455 2_565 93.24(14) I1 Pb1 I2 1_455 6_554 86.71(15) I1 Pb1 I2 . 1_545 93.24(14) I1 Pb1 I2 . 5_544 86.71(15) I1 Pb1 I2 . 2_565 93.24(14) I1 Pb1 I2 . 6_554 86.71(15) I2 Pb1 I2 1_545 5_544 179.1(4) I2 Pb1 I2 1_545 2_565 90.9(4) I2 Pb1 I2 1_545 6_554 90.0(4) I2 Pb1 I2 5_544 2_565 90.0(4) I2 Pb1 I2 5_544 6_554 89.0(4) I2 Pb1 I2 2_565 6_554 179.1(4) Pb1 I1 Pb1 . 1_655 170.8(4) Pb1 I1 N1 . 1_545 89.30(15) Pb1 I1 N1 . 5_544 94.4(2) Pb1 I1 N1 . 2_665 89.30(15) Pb1 I1 N1 . 6_654 94.4(2) Pb1 I1 N1 1_655 1_545 89.30(15) Pb1 I1 N1 1_655 5_544 94.4(2) Pb1 I1 N1 1_655 2_665 89.30(15) Pb1 I1 N1 1_655 6_654 94.4(2) N1 I1 N1 1_545 5_544 115.2(18) N1 I1 N1 1_545 2_665 163(3) N1 I1 N1 1_545 6_654 82.3(18) N1 I1 N1 5_544 2_665 82.3(18) N1 I1 N1 5_544 6_654 32.9(6) N1 I1 N1 2_665 6_654 115.2(18) Pb1 I2 Pb1 1_565 5_555 179.1(5) Pb1 I2 N1 1_565 1_455 80.3(10) Pb1 I2 N1 1_565 . 80.3(10) Pb1 I2 N1 1_565 6_565 103.4(9) Pb1 I2 N1 1_565 6_665 103.4(9) Pb1 I2 N1 5_555 1_455 100.2(10) Pb1 I2 N1 5_555 . 100.2(10) Pb1 I2 N1 5_555 6_565 76.0(9) Pb1 I2 N1 5_555 6_665 76.0(9) N1 I2 N1 1_455 . 109.5(16) N1 I2 N1 1_455 6_565 75.9(15) N1 I2 N1 1_455 6_665 174.0(18) N1 I2 N1 . 6_565 174.0(18) N1 I2 N1 . 6_665 75.9(15) N1 I2 N1 6_565 6_665 98.5(14) N1 C1 N1 . 2_665 130(10) N1 C1 H1c1 . . 115 N1 C1 H1c1 2_665 . 115 I1 N1 I1 1_565 5_555 115(2) I1 N1 I2 1_565 . 79.3(6) I1 N1 I2 1_565 1_655 79.3(6) I1 N1 I2 1_565 6_564 69.5(10) I1 N1 I2 1_565 6_664 69.5(10) I1 N1 C1 1_565 . 164(7) I1 N1 H1n1 1_565 . 76.25 I1 N1 H2n1 1_565 . 43.75 I1 N1 I2 5_555 . 65.5(15) I1 N1 I2 5_555 1_655 65.5(15) I1 N1 I2 5_555 6_564 130.4(11) I1 N1 I2 5_555 6_664 130.4(11) I1 N1 C1 5_555 . 49(6) I1 N1 H1n1 5_555 . 168.56 I1 N1 H2n1 5_555 . 71.45 I2 N1 I2 . 1_655 110(2) I2 N1 I2 . 6_564 67.5(3) I2 N1 I2 . 6_664 148.7(6) I2 N1 C1 . . 91(4) I2 N1 H1n1 . . 119.09 I2 N1 H2n1 . . 59.2 I2 N1 I2 1_655 6_564 148.7(6) I2 N1 I2 1_655 6_664 67.5(3) I2 N1 C1 1_655 . 91(4) I2 N1 H1n1 1_655 . 119.09 I2 N1 H2n1 1_655 . 59.2 I2 N1 I2 6_564 6_664 98(2) I2 N1 C1 6_564 . 119(3) I2 N1 H1n1 6_564 . 51.82 I2 N1 H2n1 6_564 . 97.32 I2 N1 C1 6_664 . 119(3) I2 N1 H1n1 6_664 . 51.82 I2 N1 H2n1 6_664 . 97.32 C1 N1 H1n1 . . 120 C1 N1 H2n1 . . 120 H1n1 N1 H2n1 . . 120 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb1 I1 1_455 3.193(2) Pb1 I1 . 3.193(2) Pb1 I2 1_545 3.203(14) Pb1 I2 5_544 3.164(14) Pb1 I2 2_565 3.203(14) Pb1 I2 6_554 3.164(14) I1 N1 1_545 3.362(16) I1 N1 5_544 4.16(10) I1 N1 2_665 3.362(16) I1 N1 6_654 4.16(10) I2 N1 1_455 3.90(5) I2 N1 . 3.90(5) I2 N1 6_565 4.20(6) I2 N1 6_665 4.20(6) C1 N1 . 1.30(6) C1 N1 2_665 1.30(6) C1 H1c1 . 0.96 N1 H1n1 . 0.87 N1 H2n1 . 0.87 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C1 H1c1 I1 5_555 0.96 2.48 3.44(11) ** 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 1 0 0 37002.00 36060.90 712.21 o 2 0 0 145335.00 124137.00 846.98 o 3 0 0 13892.90 21211.60 408.30 o 4 0 0 44127.90 55602.40 511.36 o 5 0 0 2575.60 3237.30 351.48 o 6 0 0 11871.40 13521.40 438.69 o 7 0 0 329.84 257.66 420.19 < 8 0 0 3234.25 2866.01 511.36 o 0 -2 0 3516.20 6116.52 646.14 o 1 2 0 16251.10 22642.60 547.04 o 1 -2 0 16760.60 22354.60 541.75 o 2 2 0 5717.87 6512.93 396.40 o 2 -2 0 5428.41 6288.30 380.55 o 3 2 0 2829.10 4278.53 347.52 o 3 -2 0 3208.19 4388.20 344.87 o 4 2 0 7783.24 9347.22 384.51 o 4 -2 0 7520.10 9337.97 388.48 o 5 2 0 97.83 245.77 359.41 < 5 -2 0 320.07 190.27 338.27 < 6 2 0 5625.76 5667.27 421.51 o 6 -2 0 5476.63 5576.09 410.94 o 7 2 0 68.35 206.13 424.15 < 7 -2 0 169.25 83.25 416.23 < 8 2 0 2419.73 1523.52 547.04 o 8 -2 0 2357.26 1908.03 499.47 o 0 -4 0 82693.10 97211.60 718.81 o 1 4 0 28071.20 19215.10 377.91 o 1 -4 0 28643.80 36580.20 517.97 o 2 4 0 56902.80 64545.30 578.75 o 2 -4 0 56352.70 62004.30 553.65 o 3 4 0 11084.50 14339.30 404.33 o 3 -4 0 11582.80 14277.20 379.23 o 4 4 0 22193.50 23798.80 429.44 o 4 -4 0 21779.20 23740.70 433.40 o 5 4 0 2370.39 2591.17 376.58 o 5 -4 0 2680.77 2395.61 367.33 o 6 4 0 6776.93 6395.33 413.58 o 6 -4 0 6556.95 6095.38 430.76 o 7 4 0 412.23 358.09 462.47 < 7 -4 0 556.85 461.15 441.33 < 8 4 0 1970.61 984.41 577.43 < 8 -4 0 1879.29 1107.29 510.04 o 0 -6 0 1527.00 1123.15 322.41 o 1 -6 0 1627.57 561.57 270.88 o 2 6 0 2565.66 1974.10 482.29 o 2 -6 0 2037.83 1960.88 356.76 o 3 6 0 294.92 281.45 371.30 < 3 -6 0 771.64 219.34 358.09 < 4 6 0 2991.61 3020.60 405.65 o 4 -6 0 2633.11 2645.34 387.15 o 5 6 0 305.39 265.59 403.01 < 5 -6 0 580.84 369.98 381.87 < 6 6 0 2115.78 1695.29 465.11 o 6 -6 0 1926.76 1269.82 440.01 o 7 6 0 225.82 203.49 525.90 < 7 -6 0 353.12 558.93 502.11 < 0 -8 0 11938.40 13010.00 428.12 o 1 -8 0 7081.36 8191.04 284.09 o 2 -8 0 8792.96 9071.06 329.02 o 3 8 0 3504.69 3920.44 565.54 o 3 -8 0 3774.35 3808.13 392.44 o 4 8 0 4148.57 1736.25 364.69 o 4 -8 0 3922.87 3407.76 425.47 o 5 8 0 1171.48 1026.69 470.40 o 5 -8 0 1334.96 1227.53 454.54 o 6 8 0 1467.41 1035.94 551.00 < 6 -8 0 1348.85 750.53 529.86 < 0 -10 0 388.19 557.61 428.12 < 1 -10 0 386.13 508.72 305.23 < 2 -10 0 431.90 728.06 313.16 o 3 -10 0 417.40 181.02 311.84 < 4 -10 0 445.82 564.22 399.05 < 5 -10 0 350.83 311.84 433.40 < 0 -12 0 912.30 821.88 537.79 < 1 -12 0 1027.27 710.89 372.62 < 2 -12 0 709.10 695.03 539.11 < 0 -11 1 1032.53 1153.54 494.18 o 1 -11 1 1066.11 981.76 352.80 o 2 -11 1 849.02 808.67 356.76 o 3 -11 1 734.76 762.42 372.62 o 0 -9 1 1944.94 2009.77 417.55 o 1 -9 1 1271.26 1186.57 294.66 o 2 -9 1 1724.19 1826.10 305.23 o 3 -9 1 1006.57 996.30 351.48 o 4 -9 1 1173.59 1059.72 463.79 o 5 -9 1 602.26 676.53 483.61 < 0 -7 1 8965.17 9776.66 405.65 o 1 -7 1 4032.79 4415.95 288.05 o 2 -7 1 7236.60 5462.46 293.34 o 3 -7 1 2528.94 2834.29 385.83 o 3 7 -1 2127.89 2681.02 409.62 o 4 -7 1 4027.31 4012.94 403.01 o 4 7 -1 4314.76 4045.97 425.47 o 5 -7 1 1142.15 1013.47 421.51 o 5 7 -1 915.59 926.27 436.05 o 6 -7 1 1720.79 1593.55 470.40 o 6 7 -1 1873.54 1423.09 507.40 o 7 -7 1 418.65 218.02 528.54 < 7 7 -1 314.15 766.38 607.82 < 0 -5 1 15167.90 18464.50 454.54 o 1 -5 1 2636.52 2613.63 285.41 o 1 5 -1 1895.40 2873.93 426.80 o 2 -5 1 12605.20 14616.80 385.83 o 2 5 -1 13379.60 15244.40 426.80 o 3 -5 1 1933.30 1787.79 355.44 o 3 5 -1 1392.60 2147.19 356.76 o 4 -5 1 7557.03 7455.05 379.23 o 4 5 -1 8020.32 7704.79 396.40 o 5 -5 1 1053.91 902.48 389.80 o 5 5 -1 744.60 938.16 410.94 o 6 -5 1 3446.39 2777.48 433.40 o 6 5 -1 3670.23 2872.61 443.97 o 7 -5 1 428.29 277.48 474.36 < 7 5 -1 285.50 367.33 507.40 < 0 -3 1 41829.90 45330.20 955.34 o 1 -3 1 5436.96 6169.38 429.44 o 1 3 -1 4359.27 6327.94 401.69 o 2 -3 1 31198.30 34314.10 486.26 o 2 3 -1 31992.70 35410.80 515.33 o 3 -3 1 3009.44 2941.32 343.55 o 3 3 -1 2343.88 2932.07 355.44 o 4 -3 1 15673.50 18567.60 400.37 o 4 3 -1 16113.80 19108.00 412.26 o 5 -3 1 1177.72 864.16 369.98 o 5 3 -1 847.47 983.08 368.66 o 6 -3 1 6282.51 6186.56 405.65 o 6 3 -1 6493.52 6375.51 417.55 o 7 -3 1 381.44 153.28 442.65 < 7 3 -1 241.01 331.66 470.40 < 8 -3 1 2121.42 1283.03 519.29 o 8 3 -1 2207.15 1557.87 537.79 o 0 -1 1 43242.60 25483.50 1109.93 o 0 1 -1 44245.10 24581.10 1112.58 o 1 -1 1 5132.53 5772.97 467.76 o 1 1 -1 4602.89 5560.24 514.01 o 2 -1 1 33920.60 44814.90 577.43 o 2 1 -1 34564.10 29890.20 454.54 o 3 -1 1 2173.24 477.01 315.80 < 3 1 -1 1884.43 1820.82 352.80 o 4 -1 1 18920.50 25470.30 420.19 o 4 1 -1 19193.30 24961.60 418.87 o 5 -1 1 748.54 662.00 336.94 < 5 1 -1 603.64 432.08 334.30 < 6 -1 1 8017.57 8839.82 405.65 o 6 1 -1 8127.83 8901.93 414.90 o 7 -1 1 234.58 224.63 441.33 < 7 1 -1 169.99 311.84 426.80 < 8 -1 1 2749.00 2184.19 523.25 o 8 1 -1 2790.50 2102.27 532.50 o 0 1 1 44055.70 35338.20 967.23 o 0 -1 -1 43432.00 30325.00 917.02 o 1 1 1 4702.96 2515.85 438.69 o 1 -1 -1 5032.46 5051.52 498.15 o 2 1 1 34442.50 22844.80 457.19 o 2 -1 -1 34042.20 43945.40 572.14 o 3 1 1 1938.99 1823.46 367.33 o 3 -1 -1 2118.68 1690.01 346.19 o 4 1 1 19141.70 25504.70 424.15 o 4 -1 -1 18972.10 24968.20 428.12 o 5 1 1 631.01 704.28 350.16 o 5 -1 -1 721.16 317.12 385.83 < 6 1 1 8107.00 5927.57 358.09 o 6 -1 -1 8038.40 8780.36 410.94 o 7 1 1 182.19 191.60 432.08 < 7 -1 -1 222.38 244.45 436.05 < 8 1 1 2782.66 2206.65 539.11 o 8 -1 -1 2756.84 2338.79 517.97 o 0 3 1 42854.80 47966.30 823.20 o 0 -3 -1 41857.20 44659.00 807.34 o 1 3 1 4464.48 6432.33 502.11 o 1 -3 -1 5331.74 6466.68 421.51 o 2 3 1 31968.30 24352.50 659.35 o 2 -3 -1 31222.70 34726.40 490.22 o 3 3 1 2404.53 2745.76 339.59 o 3 -3 -1 2948.79 2810.51 331.66 o 4 3 1 16093.60 17769.50 406.98 o 4 -3 -1 15693.70 18235.90 420.19 o 5 3 1 874.22 920.98 371.30 o 5 -3 -1 1150.97 893.23 363.37 o 6 3 1 6480.80 6005.53 438.69 o 6 -3 -1 6295.23 6256.59 389.80 o 7 3 1 251.31 507.40 463.79 < 7 -3 -1 371.13 112.32 433.40 < 8 3 1 2201.41 1268.49 580.07 o 8 -3 -1 2127.16 1510.30 521.93 o 0 -5 -1 15243.70 9744.95 331.66 o 1 5 1 1892.74 2873.93 414.90 o 1 -5 -1 2639.17 2908.29 303.91 o 2 5 1 13322.30 14709.30 494.18 o 2 -5 -1 12662.60 14519.00 396.40 o 3 5 1 1397.47 1252.64 618.39 o 3 -5 -1 1928.43 1789.11 347.52 o 4 5 1 7992.40 8279.57 414.90 o 4 -5 -1 7584.95 7678.36 392.44 o 5 5 1 752.31 952.69 379.23 o 5 -5 -1 1046.20 854.91 363.37 o 6 5 1 3659.49 3053.64 463.79 o 6 -5 -1 3457.13 2896.40 445.30 o 7 5 1 290.46 422.83 535.15 < 7 -5 -1 423.33 317.12 484.93 < 0 -7 -1 8956.48 10520.60 420.19 o 1 -7 -1 3996.76 4615.47 323.73 o 2 7 1 7667.53 7670.43 519.29 o 2 -7 -1 7232.17 7555.47 321.09 o 3 7 1 2149.50 3016.64 491.54 o 3 -7 -1 2507.33 2681.02 384.51 o 4 7 1 4313.30 2040.16 303.91 o 4 -7 -1 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578.75 o 2 -1 7 7618.43 8087.98 520.61 o 2 1 -7 7699.85 7992.84 561.57 o 3 -1 7 3002.25 2934.72 484.93 o 3 1 -7 2821.06 2447.14 502.11 o 4 -1 7 4226.47 4252.10 514.01 o 4 1 -7 4299.35 3831.91 523.25 o 5 -1 7 1362.12 1054.44 535.15 < 5 1 -7 1273.21 816.59 553.65 < 6 -1 7 1805.79 1364.95 581.39 o 6 1 -7 1852.18 1383.45 594.61 o 7 -1 7 499.65 239.16 651.42 < 7 1 -7 462.58 240.49 676.53 < 0 1 7 9421.49 9546.75 557.61 o 0 -1 -7 9574.60 10348.80 614.43 o 1 1 7 4601.30 4525.62 413.58 o 1 -1 -7 4636.54 4641.90 450.58 o 2 1 7 7599.43 7633.43 499.47 o 2 -1 -7 7718.84 6357.01 516.65 o 3 1 7 2909.48 2563.42 458.51 o 3 -1 -7 2913.84 2764.26 479.65 o 4 1 7 4232.71 4056.54 494.18 o 4 -1 -7 4293.11 3698.46 494.18 o 5 1 7 1323.92 1251.32 515.33 o 5 -1 -7 1311.40 1277.74 525.90 o 6 1 7 1817.21 1679.43 584.04 o 6 -1 -7 1840.76 1378.17 580.07 o 7 1 7 486.19 228.59 665.96 < 7 -1 -7 476.04 232.56 638.21 < 0 3 7 2835.01 2986.25 510.04 o 0 -3 -7 2692.46 2799.94 521.93 o 1 3 7 821.76 903.80 380.55 o 1 -3 -7 800.89 913.05 373.94 o 2 3 7 2710.89 2743.12 492.86 o 2 -3 -7 2602.19 2174.94 366.01 o 3 3 7 877.17 776.95 453.22 < 3 -3 -7 875.85 943.44 442.65 o 4 3 7 2142.80 2017.70 495.51 o 4 -3 -7 2091.02 1255.28 515.33 o 5 3 7 695.95 621.03 515.33 < 5 -3 -7 705.48 356.76 560.25 < 6 3 7 1215.20 722.78 585.36 < 6 -3 -7 1196.35 399.05 568.18 < 0 5 7 8955.75 8820.00 585.36 o 0 -5 -7 8918.24 8144.80 590.64 o 1 5 7 6012.55 5544.38 486.26 o 1 -5 -7 6160.76 5622.34 417.55 o 2 5 7 6660.62 5965.89 494.18 o 2 -5 -7 6620.78 6239.41 383.19 o 3 5 7 3224.87 2740.48 510.04 o 3 -5 -7 3322.84 2864.68 430.76 o 4 5 7 3052.93 2930.75 532.50 o 4 -5 -7 3015.58 2778.80 502.11 o 5 5 7 1137.45 849.63 487.58 < 5 -5 -7 1185.74 1132.40 606.50 < 6 5 7 1088.87 738.63 644.82 < 6 -5 -7 1064.08 1059.72 832.45 < 0 7 7 396.21 220.66 584.04 < 0 -7 -7 279.01 544.40 597.25 < 1 7 7 47.32 284.09 585.36 < 1 -7 -7 85.34 323.73 362.05 < 2 7 7 384.08 147.99 544.40 < 2 -7 -7 287.21 350.16 396.40 < 3 7 7 98.25 306.55 565.54 < 3 -7 -7 136.36 260.31 442.65 < 4 7 7 424.59 463.79 574.79 < 4 -7 -7 367.01 425.47 525.90 < 5 7 7 195.11 0.00 610.46 < 5 -7 -7 224.47 440.01 606.50 < 0 -9 -7 2969.52 1371.56 446.62 o 1 -9 -7 2702.90 1964.85 442.65 o 2 9 7 2159.70 1933.13 672.57 o 2 -9 -7 2138.01 1543.34 469.08 o 3 9 7 1384.87 792.81 698.99 < 3 -9 -7 1430.35 1079.54 502.11 o 0 -8 8 3591.84 3073.46 709.56 o 1 -8 8 3262.24 2509.24 597.25 o 1 8 -8 3169.96 -107.03 400.37 < 2 -8 8 2557.31 2235.72 627.64 o 2 8 -8 2577.80 2192.12 845.66 o 3 -8 8 1692.13 1094.08 685.78 < 3 8 -8 1628.98 1062.36 922.30 < 0 -6 8 199.78 310.52 784.88 < 0 6 -8 350.59 214.06 767.70 < 1 -6 8 139.08 240.49 488.90 < 1 6 -8 86.34 -64.75 803.38 < 2 -6 8 178.82 274.84 517.97 < 2 6 -8 304.05 30.39 720.14 < 3 -6 8 131.05 11.89 737.31 < 3 6 -8 79.09 150.63 728.06 < 4 -6 8 274.28 613.11 721.46 < 4 6 -8 349.63 257.66 757.13 < 5 -6 8 219.71 975.16 783.56 < 0 -4 8 9273.71 10018.50 709.56 o 0 4 -8 9365.97 8401.14 886.62 o 1 -4 8 7041.65 6627.89 508.72 o 1 4 -8 6867.09 2917.54 455.86 o 2 -4 8 6738.74 6659.60 589.32 o 2 4 -8 6826.77 5746.55 668.60 o 3 -4 8 3704.85 3554.43 603.86 o 3 4 -8 3580.06 2497.35 712.21 o 4 -4 8 2891.07 2422.03 617.07 o 4 4 -8 2960.81 2530.38 650.10 o 5 -4 8 1271.86 1061.04 671.24 < 5 4 -8 1203.44 426.80 757.13 < 0 -2 8 760.10 651.42 603.86 < 0 2 -8 919.46 751.85 746.56 < 1 -2 8 555.84 206.13 446.62 < 1 2 -8 445.82 261.63 630.28 < 2 -2 8 879.11 1012.15 508.72 < 2 2 -8 1015.32 946.09 632.93 < 3 -2 8 569.34 352.80 503.43 < 3 2 -8 479.37 239.16 535.15 < 4 -2 8 1033.39 812.63 545.72 < 4 2 -8 1120.82 352.80 763.74 < 5 -2 8 564.43 409.62 603.86 < 5 2 -8 506.82 494.18 618.39 < 6 -2 8 762.11 355.44 669.92 < 6 2 -8 806.79 285.41 655.39 < 0 0 8 12825.10 12671.70 621.03 o 0 0 -8 12916.00 13639.00 754.49 o 1 0 8 8577.98 8366.78 467.76 o 1 0 -8 8497.35 8472.49 585.36 o 2 0 8 9423.42 9215.09 506.08 o 2 0 -8 9502.51 8817.36 606.50 o 3 0 8 4581.87 3796.24 488.90 o 3 0 -8 4519.04 3949.51 527.22 o 4 0 8 4182.83 3857.02 516.65 o 4 0 -8 4235.41 3883.44 560.25 o 5 0 8 1624.57 1223.57 589.32 o 5 0 -8 1586.48 1547.30 581.39 o 6 0 8 1435.40 1384.77 651.42 o 6 0 -8 1463.03 593.29 659.35 < 0 2 8 841.95 549.68 548.36 < 0 -2 -8 837.61 886.62 695.03 < 1 2 8 522.64 173.10 424.15 < 1 -2 -8 479.01 194.24 425.47 < 2 2 8 947.74 766.38 441.33 < 2 -2 -8 946.69 835.09 471.72 < 3 2 8 537.51 326.37 498.15 < 3 -2 -8 511.20 401.69 492.86 < 4 2 8 1075.48 853.59 499.47 < 4 -2 -8 1078.73 968.55 543.07 < 5 2 8 541.08 469.08 562.90 < 5 -2 -8 530.18 632.93 578.75 < 6 2 8 782.68 507.40 623.68 < 6 -2 -8 786.22 656.71 660.67 < 0 4 8 9316.33 8535.91 614.43 o 0 -4 -8 9323.36 9212.45 627.64 o 1 4 8 6923.38 6656.96 425.47 o 1 -4 -8 6985.36 6349.08 420.19 o 2 4 8 6783.22 5513.99 502.11 o 2 -4 -8 6782.29 6551.25 422.83 o 3 4 8 3621.55 2698.19 512.68 o 3 -4 -8 3663.36 2938.68 488.90 o 4 4 8 2930.99 2406.18 529.86 o 4 -4 -8 2920.89 2359.93 597.25 o 5 4 8 1227.31 1024.05 590.64 < 5 -4 -8 1247.98 926.27 831.13 < 0 6 8 315.72 -451.90 541.75 < 0 -6 -8 234.65 -186.31 627.64 < 1 6 8 104.84 289.38 549.68 < 1 -6 -8 120.58 13.21 321.09 < 2 6 8 274.64 636.89 554.97 < 2 -6 -8 208.24 302.59 417.55 < 3 6 8 95.18 453.22 554.97 < 3 -6 -8 114.96 212.74 458.51 < 4 6 8 331.24 430.76 602.53 < 4 -6 -8 292.67 470.40 561.57 < 5 6 8 191.22 893.23 668.60 < 5 -6 -8 208.65 309.20 734.67 < 0 -8 -8 3594.91 3039.10 712.21 o 1 8 8 3187.40 2197.40 650.10 o 1 -8 -8 3244.81 2279.33 457.19 o 2 8 8 2573.93 1778.54 663.32 o 2 -8 -8 2561.18 1868.39 477.01 o 3 8 8 1640.91 1108.61 662.00 < 3 -8 -8 1680.20 1197.14 532.50 o 0 -7 9 3111.56 2720.66 1014.80 o 1 -7 9 2932.17 1865.74 594.61 o 1 7 -9 2847.60 2067.91 988.37 o 2 -7 9 2233.69 1703.22 638.21 o 2 7 -9 2245.42 1680.76 920.98 < 3 -7 9 1554.06 798.09 827.16 < 3 7 -9 1497.28 1432.34 906.45 < 0 -5 9 242.06 436.05 757.13 < 0 5 -9 366.36 654.07 1002.90 < 1 -5 9 125.05 307.87 543.07 < 1 5 -9 96.66 -21.14 840.38 < 2 -5 9 267.33 319.77 640.85 < 2 5 -9 369.35 577.43 794.13 < 3 -5 9 217.41 240.49 738.63 < 3 5 -9 184.60 236.52 831.13 < 4 -5 9 326.11 443.97 718.81 < 4 5 -9 385.68 506.08 772.99 < 0 -3 9 4317.03 3779.06 696.35 o 0 3 -9 4358.95 3427.58 947.41 o 1 -3 9 3709.53 3033.82 521.93 o 1 3 -9 3574.94 2991.53 746.56 o 2 -3 9 3314.39 3054.96 618.39 o 2 3 -9 3358.36 3251.84 746.56 o 3 -3 9 2204.34 1889.53 589.32 o 3 3 -9 2111.93 1748.14 647.46 o 4 -3 9 1640.13 1310.78 631.60 o 4 3 -9 1680.37 1293.60 672.57 < 5 -3 9 916.59 713.53 693.71 < 5 3 -9 868.58 355.44 726.74 < 0 -1 9 2035.66 1984.67 581.39 o 0 1 -9 2163.00 2251.58 819.24 o 1 -1 9 1552.43 1363.63 514.01 o 1 1 -9 1519.87 1411.20 688.42 o 2 -1 9 1811.45 1793.07 494.18 o 2 1 -9 1915.36 1958.24 635.57 o 3 -1 9 1235.58 1343.81 586.68 o 3 1 -9 1200.51 787.52 597.25 < 4 -1 9 1242.71 1248.67 586.68 o 4 1 -9 1302.56 1031.97 655.39 < 5 -1 9 742.55 857.55 630.28 < 5 1 -9 714.34 700.32 651.42 < 0 1 9 2102.30 2085.09 593.29 o 0 -1 -9 2096.36 2399.57 695.03 o 1 1 9 1575.44 1298.89 466.44 o 1 -1 -9 1496.86 1481.23 533.83 o 2 1 9 1862.56 1539.37 486.26 o 2 -1 -9 1864.24 1894.81 591.96 o 3 1 9 1243.44 1145.61 528.54 o 3 -1 -9 1192.65 1067.65 627.64 < 4 1 9 1267.23 1224.89 553.65 o 4 -1 -9 1278.03 909.09 606.50 < 5 1 9 740.36 591.96 610.46 < 5 -1 -9 716.53 531.18 636.89 < 0 3 9 4319.73 3707.71 590.64 o 0 -3 -9 4356.25 3627.10 668.60 o 1 3 9 3622.03 2842.22 467.76 o 1 -3 -9 3662.43 2773.51 478.33 o 2 3 9 3323.04 2340.11 561.57 o 2 -3 -9 3349.71 2341.43 418.87 o 3 3 9 2147.46 1109.93 536.47 o 3 -3 -9 2168.81 1355.70 610.46 o 4 3 9 1655.06 1667.54 569.50 o 4 -3 -9 1665.44 751.85 492.86 < 5 3 9 889.48 763.74 656.71 < 5 -3 -9 895.69 354.12 662.00 < 0 5 9 332.84 339.59 614.43 < 0 -5 -9 275.57 323.73 627.64 < 1 5 9 115.58 280.13 628.96 < 1 -5 -9 106.12 290.70 463.79 < 2 5 9 340.91 662.00 535.15 < 2 -5 -9 295.78 502.11 465.11 < 3 5 9 200.93 21.14 581.39 < 3 -5 -9 201.08 515.33 541.75 < 4 5 9 367.63 628.96 617.07 < 4 -5 -9 344.16 479.65 688.42 < 0 -7 -9 3116.42 2350.68 770.35 o 1 7 9 2866.34 1869.71 705.60 o 1 -7 -9 2913.44 1697.93 438.69 o 2 7 9 2240.02 1374.20 676.53 o 2 -7 -9 2239.08 1803.64 498.15 o 3 7 9 1510.25 1368.92 669.92 o 3 -7 -9 1541.09 718.81 562.90 < 0 -6 10 2680.75 2032.23 909.09 o 0 6 -10 2687.53 0.00 615.75 < 1 -6 10 2648.76 1690.01 640.85 o 1 6 -10 2587.40 1530.12 1041.22 < 2 -6 10 1926.84 1152.22 841.70 < 2 6 -10 1937.16 928.91 887.95 < 0 -4 10 153.90 272.20 758.45 < 0 4 -10 227.93 443.97 1098.04 < 1 -4 10 134.16 170.45 585.36 < 1 4 -10 107.77 301.27 954.01 < 2 -4 10 171.79 84.57 705.60 < 2 4 -10 233.42 194.24 846.98 < 3 -4 10 208.89 524.58 738.63 < 3 4 -10 183.02 120.24 849.63 < 4 -4 10 229.13 212.74 735.99 < 4 4 -10 266.47 124.21 864.16 < 0 -2 10 3742.42 3373.40 720.14 o 0 2 -10 3782.66 3324.51 1021.40 o 1 -2 10 3587.53 2547.56 625.00 o 1 2 -10 3525.43 2632.13 898.52 o 2 -2 10 2800.44 2307.08 650.10 o 2 2 -10 2837.71 2396.93 769.03 o 3 -2 10 2072.98 1767.96 614.43 o 3 2 -10 2027.51 1257.92 692.39 < 4 -2 10 1295.34 1343.81 663.32 o 4 2 -10 1323.60 281.45 564.22 < 0 0 10 417.00 400.37 685.78 < 0 0 -10 453.50 772.99 881.34 < 1 0 10 454.40 395.08 537.79 < 1 0 -10 415.25 484.93 709.56 < 2 0 10 457.62 515.33 591.96 < 2 0 -10 490.03 384.51 897.20 < 3 0 10 508.18 424.15 618.39 < 3 0 -10 478.28 554.97 638.21 < 4 0 10 474.02 749.21 614.43 < 4 0 -10 496.70 268.23 664.64 < 5 0 10 436.35 262.95 693.71 < 5 0 -10 418.40 447.94 722.78 < 0 2 10 3747.89 3140.85 692.39 o 0 -2 -10 3777.19 1678.11 639.53 o 1 2 10 3557.91 2703.48 532.50 o 1 -2 -10 3555.05 2751.05 658.03 o 2 2 10 2807.27 2318.97 547.04 o 2 -2 -10 2830.88 2613.63 791.49 o 3 2 10 2052.76 1265.85 591.96 o 3 -2 -10 2047.73 1433.66 647.46 o 4 2 10 1302.89 1071.61 618.39 < 4 -2 -10 1316.05 1378.17 722.78 < 0 4 10 202.43 38.32 705.60 < 0 -4 -10 179.40 375.26 745.24 < 1 4 10 128.03 9.25 630.28 < 1 -4 -10 113.89 169.13 551.00 < 2 4 10 211.33 403.01 635.57 < 2 -4 -10 193.89 281.45 549.68 < 3 4 10 199.28 103.07 603.86 < 3 -4 -10 192.64 317.12 771.67 < 4 4 10 251.77 410.94 650.10 < 4 -4 -10 243.84 322.41 721.46 < 0 6 10 2680.13 2244.97 798.09 o 0 -6 -10 2688.15 2001.84 803.38 o 1 6 10 2603.43 1563.16 658.03 o 1 -6 -10 2632.73 1156.18 447.94 o 2 6 10 1929.92 1343.81 675.21 < 2 -6 -10 1934.08 1497.09 549.68 o 0 -5 11 1630.70 1026.69 932.87 < 0 5 -11 1633.20 1345.13 1256.60 < 1 -5 11 1774.67 775.63 735.99 < 1 5 -11 1731.99 854.91 1176.00 < 0 -3 11 246.09 453.22 858.88 < 0 3 -11 294.52 496.83 1310.78 < 1 -3 11 319.95 389.80 841.70 < 1 3 -11 308.61 418.87 628.96 < 2 -3 11 255.90 597.25 735.99 < 2 3 -11 295.87 758.45 1012.15 < 3 -3 11 336.83 240.49 729.39 < 3 3 -11 323.71 507.40 910.41 < 0 -1 11 1148.48 1125.79 817.91 < 0 1 -11 1159.87 1189.21 1158.82 < 1 -1 11 1372.72 1170.72 755.81 < 1 1 -11 1330.90 1029.33 1050.47 < 2 -1 11 942.34 832.45 680.49 < 2 1 -11 954.80 562.90 833.77 < 3 -1 11 945.11 825.84 643.50 < 3 1 -11 916.18 377.91 664.64 < 0 1 11 1137.91 1038.58 783.56 < 0 -1 -11 1170.44 1179.96 1001.58 < 1 1 11 1353.14 998.94 656.71 < 1 -1 -11 1350.48 976.48 667.28 < 2 1 11 935.37 775.63 664.64 < 2 -1 -11 961.77 980.44 757.13 < 3 1 11 933.39 380.55 692.39 < 3 -1 -11 927.91 708.24 783.56 < 0 3 11 275.50 184.99 800.74 < 0 -3 -11 265.10 623.68 902.48 < 1 3 11 323.67 525.90 679.17 < 1 -3 -11 304.89 495.51 665.96 < 2 3 11 279.33 151.96 677.85 < 2 -3 -11 272.44 406.98 823.20 < 3 3 11 335.90 39.64 716.17 < 3 -3 -11 324.64 322.41 739.96 < 0 5 11 1626.05 998.94 861.52 < 0 -5 -11 1637.84 1253.96 928.91 < 1 5 11 1744.97 1112.58 769.03 < 1 -5 -11 1761.68 631.60 500.79 < 0 -2 12 120.42 33.03 1053.12 < 0 2 -12 140.72 384.51 1580.33 < 1 -2 12 223.44 85.89 883.98 < 1 2 -12 212.21 17.18 819.24 < 0 0 12 1074.66 874.73 961.94 < 0 0 -12 1088.30 971.19 1355.70 < 1 0 12 1362.20 237.84 843.02 < 1 0 -12 1350.59 1503.70 1142.97 < 0 2 12 129.72 191.60 935.52 < 0 -2 -12 131.42 71.35 1213.00 < 1 2 12 223.47 31.71 832.45 < 1 -2 -12 212.18 229.91 971.19 < 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 1 0.35(8) 1 0 0 0 1 0 0 0 1 2 0.38(4) -1 0 0 0 0 -1 0 -1 0 3 0.26(7) -1 0 0 0 -1 0 0 0 -1 loop_ _restr_distance_atom_site_label_1 _restr_distance_atom_site_label_2 _restr_distance_target _restr_distance_target_weight_param C1 N1 1.3 0.001 loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_atom_site_label_3 _restr_angle_target _restr_angle_target_weight_param N1 2_665 C1 N1 130 0.01