#------------------------------------------------------------------------------ #$Date: 2019-11-25 23:50:22 +0200 (Mon, 25 Nov 2019) $ #$Revision: 242095 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132053.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_4132053 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 (CH3NH3)0.56(H3NCH2CH2NH3)0.44(Pb)0.692(I)2.824 _chemical_formula_sum 'C H6 I3 N Pb0.815' _chemical_formula_weight 581.6 _chemical_name_common '44% ethylenediamonium methylamonium lead iodide' _space_group_IT_number 99 _space_group_name_Hall 'P 4 -2' _space_group_name_H-M_alt 'P 4 m m' _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 99 _symmetry_space_group_name_Hall 'P 4 -2' _symmetry_space_group_name_H-M 'P 4 m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 6.343(3) _cell_length_b 6.343(3) _cell_length_c 6.340(3) _cell_measurement_reflns_used 924 _cell_measurement_temperature 293 _cell_measurement_theta_max 29.15 _cell_measurement_theta_min 3.07 _cell_volume 255.1(2) _diffrn_ambient_temperature 293 _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'STOE IPDS 2' _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 0.0608 _diffrn_reflns_av_unetI/netI 0.0892 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2326 _diffrn_reflns_theta_full 29.03 _diffrn_reflns_theta_max 29.03 _diffrn_reflns_theta_min 3.21 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 22.493 _exptl_absorpt_correction_T_max 0.7660 _exptl_absorpt_correction_T_min 0.6580 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details X-Shape _exptl_crystal_colour orange _exptl_crystal_density_diffrn 3.7866 _exptl_crystal_description 'orange octahedron' _exptl_crystal_F_000 260 _exptl_crystal_size_max 0.0183 _exptl_crystal_size_mid 0.0167 _exptl_crystal_size_min 0.0059 _refine_diff_density_max 0.93 _refine_diff_density_min -0.41 _refine_ls_abs_structure_details ' 287 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.18(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.26 _refine_ls_goodness_of_fit_ref 1.11 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 26 _refine_ls_number_parameters 17 _refine_ls_number_reflns 923 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0433 _refine_ls_shift/su_max 0.0450 _refine_ls_shift/su_mean 0.0077 _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 0.0650 _refine_ls_wR_factor_ref 0.0691 _reflns_number_gt 648 _reflns_number_total 923 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ja8b01034_si_003.cif _cod_data_source_block 44%_EN_MAPbI3 _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_sg_symbol_Hall 'P 4;-2' _cod_original_formula_sum 'C1 H6 I3 N1 Pb0.815' _cod_database_code 4132053 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -y,x,z 4 y,-x,z 5 x,-y,z 6 -x,y,z 7 -y,-x,z 8 y,x,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 Pb1 Pb 0 0 0.0019(5) Uani 0.0586(5) 1 0.815(4) d I1 I 0 0 0.5125(18) Uani 0.1504(14) 1 1 d I2 I 0.5 0 0.009(2) Uani 0.1563(14) 2 1 d C1 C 0.5 0.5 0.39535(17) Uiso 0.304(19) 1 1 d N1 N 0.5 0.5 0.61615(6) Uiso 0.304(19) 1 1 d H1c1 H 0.474266 0.359643 0.34487 Uiso 0.3649 8 0.125 d H2c1 H 0.391314 0.592465 0.34487 Uiso 0.3649 8 0.125 d H3c1 H 0.63442 0.547892 0.34487 Uiso 0.3649 8 0.125 d H1n1 H 0.484422 0.628377 0.661889 Uiso 0.3649 8 0.125 d H2n1 H 0.396611 0.42232 0.661889 Uiso 0.3649 8 0.125 d H3n1 H 0.618967 0.449302 0.661889 Uiso 0.3649 8 0.125 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 0.0602(7) 0.0602(7) 0.0555(12) 0 0 0 I1 I 0.203(2) 0.203(2) 0.045(3) 0 0 0 I2 I 0.0485(11) 0.216(3) 0.204(3) 0 0 0 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 -9 0 30 0.0063 9 2 -30 0.0064 -1 30 -1 0.0183 -6 -30 1 0.0167 30 2 2 0.0059 -30 0 -4 0.0063 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_554 . 180.0(5) I1 Pb1 I2 1_554 1_455 90.8(2) I1 Pb1 I2 1_554 . 90.8(2) I1 Pb1 I2 1_554 3_545 90.8(2) I1 Pb1 I2 1_554 3_555 90.8(2) I1 Pb1 I2 . 1_455 89.2(2) I1 Pb1 I2 . . 89.2(2) I1 Pb1 I2 . 3_545 89.2(2) I1 Pb1 I2 . 3_555 89.2(2) I2 Pb1 I2 1_455 . 178.3(4) I2 Pb1 I2 1_455 3_545 89.987(5) I2 Pb1 I2 1_455 3_555 89.987(5) I2 Pb1 I2 . 3_545 89.987(5) I2 Pb1 I2 . 3_555 89.987(5) I2 Pb1 I2 3_545 3_555 178.3(4) Pb1 I1 Pb1 . 1_556 180.0(5) Pb1 I2 Pb1 . 1_655 178.3(5) Pb1 I2 N1 . 1_544 89.48(16) Pb1 I2 N1 . 1_554 89.48(16) Pb1 I2 N1 1_655 1_544 89.48(16) Pb1 I2 N1 1_655 1_554 89.48(16) N1 I2 N1 1_544 1_554 103.7(3) N1 C1 H1c1 . . 109.47 N1 C1 H1c1 . 2_665 109.47 N1 C1 H1c1 . 3_655 109.47 N1 C1 H1c1 . 4_565 109.47 N1 C1 H1c1 . 5_565 109.47 N1 C1 H1c1 . 6_655 109.47 N1 C1 H1c1 . 7_665 109.47 N1 C1 H1c1 . 8_555 109.47 N1 C1 H2c1 . . 109.47 N1 C1 H2c1 . 2_665 109.47 N1 C1 H2c1 . 3_655 109.47 N1 C1 H2c1 . 4_565 109.47 N1 C1 H2c1 . 5_565 109.47 N1 C1 H2c1 . 6_655 109.47 N1 C1 H2c1 . 7_665 109.47 N1 C1 H2c1 . 8_555 109.47 N1 C1 H3c1 . . 109.47 N1 C1 H3c1 . 2_665 109.47 N1 C1 H3c1 . 3_655 109.47 N1 C1 H3c1 . 4_565 109.47 N1 C1 H3c1 . 5_565 109.47 N1 C1 H3c1 . 6_655 109.47 N1 C1 H3c1 . 7_665 109.47 N1 C1 H3c1 . 8_555 109.47 H1c1 C1 H1c1 . 2_665 141.05 H1c1 C1 H1c1 . 3_655 83.62 H1c1 C1 H1c1 . 4_565 83.62 H1c1 C1 H1c1 . 5_565 136.05 H1c1 C1 H1c1 . 6_655 19.58 H1c1 C1 H1c1 . 7_665 101.78 H1c1 C1 H1c1 . 8_555 64.76 H1c1 C1 H2c1 . . 109.47 H1c1 C1 H2c1 . 2_665 56.25 H1c1 C1 H2c1 . 3_655 28.25 H1c1 C1 H2c1 . 4_565 131.2 H1c1 C1 H2c1 . 5_565 36.89 H1c1 C1 H2c1 . 6_655 125.27 H1c1 C1 H2c1 . 7_665 116.8 H1c1 C1 H2c1 . 8_555 47.69 H1c1 C1 H3c1 . . 109.47 H1c1 C1 H3c1 . 2_665 56.25 H1c1 C1 H3c1 . 3_655 131.2 H1c1 C1 H3c1 . 4_565 28.25 H1c1 C1 H3c1 . 5_565 75.31 H1c1 C1 H3c1 . 6_655 91.79 H1c1 C1 H3c1 . 7_665 8.69 H1c1 C1 H3c1 . 8_555 140.02 H1c1 C1 H1c1 2_665 3_655 83.62 H1c1 C1 H1c1 2_665 4_565 83.62 H1c1 C1 H1c1 2_665 5_565 19.58 H1c1 C1 H1c1 2_665 6_655 136.05 H1c1 C1 H1c1 2_665 7_665 64.76 H1c1 C1 H1c1 2_665 8_555 101.78 H1c1 C1 H2c1 2_665 . 56.25 H1c1 C1 H2c1 2_665 2_665 109.47 H1c1 C1 H2c1 2_665 3_655 131.2 H1c1 C1 H2c1 2_665 4_565 28.25 H1c1 C1 H2c1 2_665 5_565 125.27 H1c1 C1 H2c1 2_665 6_655 36.89 H1c1 C1 H2c1 2_665 7_665 47.69 H1c1 C1 H2c1 2_665 8_555 116.8 H1c1 C1 H3c1 2_665 . 56.25 H1c1 C1 H3c1 2_665 2_665 109.47 H1c1 C1 H3c1 2_665 3_655 28.25 H1c1 C1 H3c1 2_665 4_565 131.2 H1c1 C1 H3c1 2_665 5_565 91.79 H1c1 C1 H3c1 2_665 6_655 75.31 H1c1 C1 H3c1 2_665 7_665 140.02 H1c1 C1 H3c1 2_665 8_555 8.69 H1c1 C1 H1c1 3_655 4_565 141.05 H1c1 C1 H1c1 3_655 5_565 101.78 H1c1 C1 H1c1 3_655 6_655 64.76 H1c1 C1 H1c1 3_655 7_665 19.58 H1c1 C1 H1c1 3_655 8_555 136.05 H1c1 C1 H2c1 3_655 . 131.2 H1c1 C1 H2c1 3_655 2_665 28.25 H1c1 C1 H2c1 3_655 3_655 109.47 H1c1 C1 H2c1 3_655 4_565 56.25 H1c1 C1 H2c1 3_655 5_565 116.8 H1c1 C1 H2c1 3_655 6_655 47.69 H1c1 C1 H2c1 3_655 7_665 125.27 H1c1 C1 H2c1 3_655 8_555 36.89 H1c1 C1 H3c1 3_655 . 28.25 H1c1 C1 H3c1 3_655 2_665 131.2 H1c1 C1 H3c1 3_655 3_655 109.47 H1c1 C1 H3c1 3_655 4_565 56.25 H1c1 C1 H3c1 3_655 5_565 8.69 H1c1 C1 H3c1 3_655 6_655 140.02 H1c1 C1 H3c1 3_655 7_665 91.79 H1c1 C1 H3c1 3_655 8_555 75.31 H1c1 C1 H1c1 4_565 5_565 64.76 H1c1 C1 H1c1 4_565 6_655 101.78 H1c1 C1 H1c1 4_565 7_665 136.05 H1c1 C1 H1c1 4_565 8_555 19.58 H1c1 C1 H2c1 4_565 . 28.25 H1c1 C1 H2c1 4_565 2_665 131.2 H1c1 C1 H2c1 4_565 3_655 56.25 H1c1 C1 H2c1 4_565 4_565 109.47 H1c1 C1 H2c1 4_565 5_565 47.69 H1c1 C1 H2c1 4_565 6_655 116.8 H1c1 C1 H2c1 4_565 7_665 36.89 H1c1 C1 H2c1 4_565 8_555 125.27 H1c1 C1 H3c1 4_565 . 131.2 H1c1 C1 H3c1 4_565 2_665 28.25 H1c1 C1 H3c1 4_565 3_655 56.25 H1c1 C1 H3c1 4_565 4_565 109.47 H1c1 C1 H3c1 4_565 5_565 140.02 H1c1 C1 H3c1 4_565 6_655 8.69 H1c1 C1 H3c1 4_565 7_665 75.31 H1c1 C1 H3c1 4_565 8_555 91.79 H1c1 C1 H1c1 5_565 6_655 141.05 H1c1 C1 H1c1 5_565 7_665 83.62 H1c1 C1 H1c1 5_565 8_555 83.62 H1c1 C1 H2c1 5_565 . 36.89 H1c1 C1 H2c1 5_565 2_665 125.27 H1c1 C1 H2c1 5_565 3_655 116.8 H1c1 C1 H2c1 5_565 4_565 47.69 H1c1 C1 H2c1 5_565 5_565 109.47 H1c1 C1 H2c1 5_565 6_655 56.25 H1c1 C1 H2c1 5_565 7_665 28.25 H1c1 C1 H2c1 5_565 8_555 131.2 H1c1 C1 H3c1 5_565 . 75.31 H1c1 C1 H3c1 5_565 2_665 91.79 H1c1 C1 H3c1 5_565 3_655 8.69 H1c1 C1 H3c1 5_565 4_565 140.02 H1c1 C1 H3c1 5_565 5_565 109.47 H1c1 C1 H3c1 5_565 6_655 56.25 H1c1 C1 H3c1 5_565 7_665 131.2 H1c1 C1 H3c1 5_565 8_555 28.25 H1c1 C1 H1c1 6_655 7_665 83.62 H1c1 C1 H1c1 6_655 8_555 83.62 H1c1 C1 H2c1 6_655 . 125.27 H1c1 C1 H2c1 6_655 2_665 36.89 H1c1 C1 H2c1 6_655 3_655 47.69 H1c1 C1 H2c1 6_655 4_565 116.8 H1c1 C1 H2c1 6_655 5_565 56.25 H1c1 C1 H2c1 6_655 6_655 109.47 H1c1 C1 H2c1 6_655 7_665 131.2 H1c1 C1 H2c1 6_655 8_555 28.25 H1c1 C1 H3c1 6_655 . 91.79 H1c1 C1 H3c1 6_655 2_665 75.31 H1c1 C1 H3c1 6_655 3_655 140.02 H1c1 C1 H3c1 6_655 4_565 8.69 H1c1 C1 H3c1 6_655 5_565 56.25 H1c1 C1 H3c1 6_655 6_655 109.47 H1c1 C1 H3c1 6_655 7_665 28.25 H1c1 C1 H3c1 6_655 8_555 131.2 H1c1 C1 H1c1 7_665 8_555 141.05 H1c1 C1 H2c1 7_665 . 116.8 H1c1 C1 H2c1 7_665 2_665 47.69 H1c1 C1 H2c1 7_665 3_655 125.27 H1c1 C1 H2c1 7_665 4_565 36.89 H1c1 C1 H2c1 7_665 5_565 131.2 H1c1 C1 H2c1 7_665 6_655 28.25 H1c1 C1 H2c1 7_665 7_665 109.47 H1c1 C1 H2c1 7_665 8_555 56.25 H1c1 C1 H3c1 7_665 . 8.69 H1c1 C1 H3c1 7_665 2_665 140.02 H1c1 C1 H3c1 7_665 3_655 91.79 H1c1 C1 H3c1 7_665 4_565 75.31 H1c1 C1 H3c1 7_665 5_565 28.25 H1c1 C1 H3c1 7_665 6_655 131.2 H1c1 C1 H3c1 7_665 7_665 109.47 H1c1 C1 H3c1 7_665 8_555 56.25 H1c1 C1 H2c1 8_555 . 47.69 H1c1 C1 H2c1 8_555 2_665 116.8 H1c1 C1 H2c1 8_555 3_655 36.89 H1c1 C1 H2c1 8_555 4_565 125.27 H1c1 C1 H2c1 8_555 5_565 28.25 H1c1 C1 H2c1 8_555 6_655 131.2 H1c1 C1 H2c1 8_555 7_665 56.25 H1c1 C1 H2c1 8_555 8_555 109.47 H1c1 C1 H3c1 8_555 . 140.02 H1c1 C1 H3c1 8_555 2_665 8.69 H1c1 C1 H3c1 8_555 3_655 75.31 H1c1 C1 H3c1 8_555 4_565 91.79 H1c1 C1 H3c1 8_555 5_565 131.2 H1c1 C1 H3c1 8_555 6_655 28.25 H1c1 C1 H3c1 8_555 7_665 56.25 H1c1 C1 H3c1 8_555 8_555 109.47 H2c1 C1 H2c1 . 2_665 141.05 H2c1 C1 H2c1 . 3_655 83.62 H2c1 C1 H2c1 . 4_565 83.62 H2c1 C1 H2c1 . 5_565 75.31 H2c1 C1 H2c1 . 6_655 91.79 H2c1 C1 H2c1 . 7_665 8.69 H2c1 C1 H2c1 . 8_555 140.02 H2c1 C1 H3c1 . . 109.47 H2c1 C1 H3c1 . 2_665 56.25 H2c1 C1 H3c1 . 3_655 28.25 H2c1 C1 H3c1 . 4_565 131.2 H2c1 C1 H3c1 . 5_565 136.05 H2c1 C1 H3c1 . 6_655 19.58 H2c1 C1 H3c1 . 7_665 101.78 H2c1 C1 H3c1 . 8_555 64.76 H2c1 C1 H2c1 2_665 3_655 83.62 H2c1 C1 H2c1 2_665 4_565 83.62 H2c1 C1 H2c1 2_665 5_565 91.79 H2c1 C1 H2c1 2_665 6_655 75.31 H2c1 C1 H2c1 2_665 7_665 140.02 H2c1 C1 H2c1 2_665 8_555 8.69 H2c1 C1 H3c1 2_665 . 56.25 H2c1 C1 H3c1 2_665 2_665 109.47 H2c1 C1 H3c1 2_665 3_655 131.2 H2c1 C1 H3c1 2_665 4_565 28.25 H2c1 C1 H3c1 2_665 5_565 19.58 H2c1 C1 H3c1 2_665 6_655 136.05 H2c1 C1 H3c1 2_665 7_665 64.76 H2c1 C1 H3c1 2_665 8_555 101.78 H2c1 C1 H2c1 3_655 4_565 141.05 H2c1 C1 H2c1 3_655 5_565 8.69 H2c1 C1 H2c1 3_655 6_655 140.02 H2c1 C1 H2c1 3_655 7_665 91.79 H2c1 C1 H2c1 3_655 8_555 75.31 H2c1 C1 H3c1 3_655 . 131.2 H2c1 C1 H3c1 3_655 2_665 28.25 H2c1 C1 H3c1 3_655 3_655 109.47 H2c1 C1 H3c1 3_655 4_565 56.25 H2c1 C1 H3c1 3_655 5_565 101.78 H2c1 C1 H3c1 3_655 6_655 64.76 H2c1 C1 H3c1 3_655 7_665 19.58 H2c1 C1 H3c1 3_655 8_555 136.05 H2c1 C1 H2c1 4_565 5_565 140.02 H2c1 C1 H2c1 4_565 6_655 8.69 H2c1 C1 H2c1 4_565 7_665 75.31 H2c1 C1 H2c1 4_565 8_555 91.79 H2c1 C1 H3c1 4_565 . 28.25 H2c1 C1 H3c1 4_565 2_665 131.2 H2c1 C1 H3c1 4_565 3_655 56.25 H2c1 C1 H3c1 4_565 4_565 109.47 H2c1 C1 H3c1 4_565 5_565 64.76 H2c1 C1 H3c1 4_565 6_655 101.78 H2c1 C1 H3c1 4_565 7_665 136.05 H2c1 C1 H3c1 4_565 8_555 19.58 H2c1 C1 H2c1 5_565 6_655 141.05 H2c1 C1 H2c1 5_565 7_665 83.62 H2c1 C1 H2c1 5_565 8_555 83.62 H2c1 C1 H3c1 5_565 . 136.05 H2c1 C1 H3c1 5_565 2_665 19.58 H2c1 C1 H3c1 5_565 3_655 101.78 H2c1 C1 H3c1 5_565 4_565 64.76 H2c1 C1 H3c1 5_565 5_565 109.47 H2c1 C1 H3c1 5_565 6_655 56.25 H2c1 C1 H3c1 5_565 7_665 28.25 H2c1 C1 H3c1 5_565 8_555 131.2 H2c1 C1 H2c1 6_655 7_665 83.62 H2c1 C1 H2c1 6_655 8_555 83.62 H2c1 C1 H3c1 6_655 . 19.58 H2c1 C1 H3c1 6_655 2_665 136.05 H2c1 C1 H3c1 6_655 3_655 64.76 H2c1 C1 H3c1 6_655 4_565 101.78 H2c1 C1 H3c1 6_655 5_565 56.25 H2c1 C1 H3c1 6_655 6_655 109.47 H2c1 C1 H3c1 6_655 7_665 131.2 H2c1 C1 H3c1 6_655 8_555 28.25 H2c1 C1 H2c1 7_665 8_555 141.05 H2c1 C1 H3c1 7_665 . 101.78 H2c1 C1 H3c1 7_665 2_665 64.76 H2c1 C1 H3c1 7_665 3_655 19.58 H2c1 C1 H3c1 7_665 4_565 136.05 H2c1 C1 H3c1 7_665 5_565 131.2 H2c1 C1 H3c1 7_665 6_655 28.25 H2c1 C1 H3c1 7_665 7_665 109.47 H2c1 C1 H3c1 7_665 8_555 56.25 H2c1 C1 H3c1 8_555 . 64.76 H2c1 C1 H3c1 8_555 2_665 101.78 H2c1 C1 H3c1 8_555 3_655 136.05 H2c1 C1 H3c1 8_555 4_565 19.58 H2c1 C1 H3c1 8_555 5_565 28.25 H2c1 C1 H3c1 8_555 6_655 131.2 H2c1 C1 H3c1 8_555 7_665 56.25 H2c1 C1 H3c1 8_555 8_555 109.47 H3c1 C1 H3c1 . 2_665 141.05 H3c1 C1 H3c1 . 3_655 83.62 H3c1 C1 H3c1 . 4_565 83.62 H3c1 C1 H3c1 . 5_565 36.89 H3c1 C1 H3c1 . 6_655 125.27 H3c1 C1 H3c1 . 7_665 116.8 H3c1 C1 H3c1 . 8_555 47.69 H3c1 C1 H3c1 2_665 3_655 83.62 H3c1 C1 H3c1 2_665 4_565 83.62 H3c1 C1 H3c1 2_665 5_565 125.27 H3c1 C1 H3c1 2_665 6_655 36.89 H3c1 C1 H3c1 2_665 7_665 47.69 H3c1 C1 H3c1 2_665 8_555 116.8 H3c1 C1 H3c1 3_655 4_565 141.05 H3c1 C1 H3c1 3_655 5_565 116.8 H3c1 C1 H3c1 3_655 6_655 47.69 H3c1 C1 H3c1 3_655 7_665 125.27 H3c1 C1 H3c1 3_655 8_555 36.89 H3c1 C1 H3c1 4_565 5_565 47.69 H3c1 C1 H3c1 4_565 6_655 116.8 H3c1 C1 H3c1 4_565 7_665 36.89 H3c1 C1 H3c1 4_565 8_555 125.27 H3c1 C1 H3c1 5_565 6_655 141.05 H3c1 C1 H3c1 5_565 7_665 83.62 H3c1 C1 H3c1 5_565 8_555 83.62 H3c1 C1 H3c1 6_655 7_665 83.62 H3c1 C1 H3c1 6_655 8_555 83.62 H3c1 C1 H3c1 7_665 8_555 141.05 I2 N1 I2 1_556 1_566 103.7(2) I2 N1 I2 1_556 3_556 67.55(11) I2 N1 I2 1_556 3_656 67.55(11) I2 N1 C1 1_556 . 128.17(15) I2 N1 H1n1 1_556 . 122 I2 N1 H1n1 1_556 2_665 19.64 I2 N1 H1n1 1_556 3_655 72.83 I2 N1 H1n1 1_556 4_565 83.3 I2 N1 H1n1 1_556 5_565 19.64 I2 N1 H1n1 1_556 6_655 122 I2 N1 H1n1 1_556 7_665 83.3 I2 N1 H1n1 1_556 8_555 72.83 I2 N1 H2n1 1_556 . 49.37 I2 N1 H2n1 1_556 2_665 103.85 I2 N1 H2n1 1_556 3_655 37 I2 N1 H2n1 1_556 4_565 112.75 I2 N1 H2n1 1_556 5_565 103.85 I2 N1 H2n1 1_556 6_655 49.37 I2 N1 H2n1 1_556 7_665 112.75 I2 N1 H2n1 1_556 8_555 37 I2 N1 H3n1 1_556 . 60.23 I2 N1 H3n1 1_556 2_665 94.86 I2 N1 H3n1 1_556 3_655 118.42 I2 N1 H3n1 1_556 4_565 27.39 I2 N1 H3n1 1_556 5_565 94.86 I2 N1 H3n1 1_556 6_655 60.23 I2 N1 H3n1 1_556 7_665 27.39 I2 N1 H3n1 1_556 8_555 118.42 I2 N1 I2 1_566 3_556 67.55(11) I2 N1 I2 1_566 3_656 67.55(11) I2 N1 C1 1_566 . 128.17(15) I2 N1 H1n1 1_566 . 19.64 I2 N1 H1n1 1_566 2_665 122 I2 N1 H1n1 1_566 3_655 83.3 I2 N1 H1n1 1_566 4_565 72.83 I2 N1 H1n1 1_566 5_565 122 I2 N1 H1n1 1_566 6_655 19.64 I2 N1 H1n1 1_566 7_665 72.83 I2 N1 H1n1 1_566 8_555 83.3 I2 N1 H2n1 1_566 . 103.85 I2 N1 H2n1 1_566 2_665 49.37 I2 N1 H2n1 1_566 3_655 112.75 I2 N1 H2n1 1_566 4_565 37 I2 N1 H2n1 1_566 5_565 49.37 I2 N1 H2n1 1_566 6_655 103.85 I2 N1 H2n1 1_566 7_665 37 I2 N1 H2n1 1_566 8_555 112.75 I2 N1 H3n1 1_566 . 94.86 I2 N1 H3n1 1_566 2_665 60.23 I2 N1 H3n1 1_566 3_655 27.39 I2 N1 H3n1 1_566 4_565 118.42 I2 N1 H3n1 1_566 5_565 60.23 I2 N1 H3n1 1_566 6_655 94.86 I2 N1 H3n1 1_566 7_665 118.42 I2 N1 H3n1 1_566 8_555 27.39 I2 N1 I2 3_556 3_656 103.7(2) I2 N1 C1 3_556 . 128.17(15) I2 N1 H1n1 3_556 . 72.83 I2 N1 H1n1 3_556 2_665 83.3 I2 N1 H1n1 3_556 3_655 19.64 I2 N1 H1n1 3_556 4_565 122 I2 N1 H1n1 3_556 5_565 72.83 I2 N1 H1n1 3_556 6_655 83.3 I2 N1 H1n1 3_556 7_665 19.64 I2 N1 H1n1 3_556 8_555 122 I2 N1 H2n1 3_556 . 37 I2 N1 H2n1 3_556 2_665 112.75 I2 N1 H2n1 3_556 3_655 103.85 I2 N1 H2n1 3_556 4_565 49.37 I2 N1 H2n1 3_556 5_565 37 I2 N1 H2n1 3_556 6_655 112.75 I2 N1 H2n1 3_556 7_665 103.85 I2 N1 H2n1 3_556 8_555 49.37 I2 N1 H3n1 3_556 . 118.42 I2 N1 H3n1 3_556 2_665 27.39 I2 N1 H3n1 3_556 3_655 94.86 I2 N1 H3n1 3_556 4_565 60.23 I2 N1 H3n1 3_556 5_565 118.42 I2 N1 H3n1 3_556 6_655 27.39 I2 N1 H3n1 3_556 7_665 94.86 I2 N1 H3n1 3_556 8_555 60.23 I2 N1 C1 3_656 . 128.17(15) I2 N1 H1n1 3_656 . 83.3 I2 N1 H1n1 3_656 2_665 72.83 I2 N1 H1n1 3_656 3_655 122 I2 N1 H1n1 3_656 4_565 19.64 I2 N1 H1n1 3_656 5_565 83.3 I2 N1 H1n1 3_656 6_655 72.83 I2 N1 H1n1 3_656 7_665 122 I2 N1 H1n1 3_656 8_555 19.64 I2 N1 H2n1 3_656 . 112.75 I2 N1 H2n1 3_656 2_665 37 I2 N1 H2n1 3_656 3_655 49.37 I2 N1 H2n1 3_656 4_565 103.85 I2 N1 H2n1 3_656 5_565 112.75 I2 N1 H2n1 3_656 6_655 37 I2 N1 H2n1 3_656 7_665 49.37 I2 N1 H2n1 3_656 8_555 103.85 I2 N1 H3n1 3_656 . 27.39 I2 N1 H3n1 3_656 2_665 118.42 I2 N1 H3n1 3_656 3_655 60.23 I2 N1 H3n1 3_656 4_565 94.86 I2 N1 H3n1 3_656 5_565 27.39 I2 N1 H3n1 3_656 6_655 118.42 I2 N1 H3n1 3_656 7_665 60.23 I2 N1 H3n1 3_656 8_555 94.86 C1 N1 H1n1 . . 109.47 C1 N1 H1n1 . 2_665 109.47 C1 N1 H1n1 . 3_655 109.47 C1 N1 H1n1 . 4_565 109.47 C1 N1 H1n1 . 5_565 109.47 C1 N1 H1n1 . 6_655 109.47 C1 N1 H1n1 . 7_665 109.47 C1 N1 H1n1 . 8_555 109.47 C1 N1 H2n1 . . 109.47 C1 N1 H2n1 . 2_665 109.47 C1 N1 H2n1 . 3_655 109.47 C1 N1 H2n1 . 4_565 109.47 C1 N1 H2n1 . 5_565 109.47 C1 N1 H2n1 . 6_655 109.47 C1 N1 H2n1 . 7_665 109.47 C1 N1 H2n1 . 8_555 109.47 C1 N1 H3n1 . . 109.47 C1 N1 H3n1 . 2_665 109.47 C1 N1 H3n1 . 3_655 109.47 C1 N1 H3n1 . 4_565 109.47 C1 N1 H3n1 . 5_565 109.47 C1 N1 H3n1 . 6_655 109.47 C1 N1 H3n1 . 7_665 109.47 C1 N1 H3n1 . 8_555 109.47 H1n1 N1 H1n1 . 2_665 141.06 H1n1 N1 H1n1 . 3_655 83.62 H1n1 N1 H1n1 . 4_565 83.62 H1n1 N1 H1n1 . 5_565 138.77 H1n1 N1 H1n1 . 6_655 13.04 H1n1 N1 H1n1 . 7_665 71.11 H1n1 N1 H1n1 . 8_555 95.83 H1n1 N1 H2n1 . . 109.47 H1n1 N1 H2n1 . 2_665 56.25 H1n1 N1 H2n1 . 3_655 131.2 H1n1 N1 H2n1 . 4_565 28.25 H1n1 N1 H2n1 . 5_565 43.38 H1n1 N1 H2n1 . 6_655 120.3 H1n1 N1 H2n1 . 7_665 41.21 H1n1 N1 H2n1 . 8_555 122.01 H1n1 N1 H3n1 . . 109.47 H1n1 N1 H3n1 . 2_665 56.25 H1n1 N1 H3n1 . 3_655 28.25 H1n1 N1 H3n1 . 4_565 131.2 H1n1 N1 H3n1 . 5_565 68.99 H1n1 N1 H3n1 . 6_655 97.84 H1n1 N1 H3n1 . 7_665 137.96 H1n1 N1 H3n1 . 8_555 15.23 H1n1 N1 H1n1 2_665 3_655 83.62 H1n1 N1 H1n1 2_665 4_565 83.62 H1n1 N1 H1n1 2_665 5_565 13.04 H1n1 N1 H1n1 2_665 6_655 138.77 H1n1 N1 H1n1 2_665 7_665 95.83 H1n1 N1 H1n1 2_665 8_555 71.11 H1n1 N1 H2n1 2_665 . 56.25 H1n1 N1 H2n1 2_665 2_665 109.47 H1n1 N1 H2n1 2_665 3_655 28.25 H1n1 N1 H2n1 2_665 4_565 131.2 H1n1 N1 H2n1 2_665 5_565 120.3 H1n1 N1 H2n1 2_665 6_655 43.38 H1n1 N1 H2n1 2_665 7_665 122.01 H1n1 N1 H2n1 2_665 8_555 41.21 H1n1 N1 H3n1 2_665 . 56.25 H1n1 N1 H3n1 2_665 2_665 109.47 H1n1 N1 H3n1 2_665 3_655 131.2 H1n1 N1 H3n1 2_665 4_565 28.25 H1n1 N1 H3n1 2_665 5_565 97.84 H1n1 N1 H3n1 2_665 6_655 68.99 H1n1 N1 H3n1 2_665 7_665 15.23 H1n1 N1 H3n1 2_665 8_555 137.96 H1n1 N1 H1n1 3_655 4_565 141.06 H1n1 N1 H1n1 3_655 5_565 71.11 H1n1 N1 H1n1 3_655 6_655 95.83 H1n1 N1 H1n1 3_655 7_665 13.04 H1n1 N1 H1n1 3_655 8_555 138.77 H1n1 N1 H2n1 3_655 . 28.25 H1n1 N1 H2n1 3_655 2_665 131.2 H1n1 N1 H2n1 3_655 3_655 109.47 H1n1 N1 H2n1 3_655 4_565 56.25 H1n1 N1 H2n1 3_655 5_565 41.21 H1n1 N1 H2n1 3_655 6_655 122.01 H1n1 N1 H2n1 3_655 7_665 120.3 H1n1 N1 H2n1 3_655 8_555 43.38 H1n1 N1 H3n1 3_655 . 131.2 H1n1 N1 H3n1 3_655 2_665 28.25 H1n1 N1 H3n1 3_655 3_655 109.47 H1n1 N1 H3n1 3_655 4_565 56.25 H1n1 N1 H3n1 3_655 5_565 137.96 H1n1 N1 H3n1 3_655 6_655 15.23 H1n1 N1 H3n1 3_655 7_665 97.84 H1n1 N1 H3n1 3_655 8_555 68.99 H1n1 N1 H1n1 4_565 5_565 95.83 H1n1 N1 H1n1 4_565 6_655 71.11 H1n1 N1 H1n1 4_565 7_665 138.77 H1n1 N1 H1n1 4_565 8_555 13.04 H1n1 N1 H2n1 4_565 . 131.2 H1n1 N1 H2n1 4_565 2_665 28.25 H1n1 N1 H2n1 4_565 3_655 56.25 H1n1 N1 H2n1 4_565 4_565 109.47 H1n1 N1 H2n1 4_565 5_565 122.01 H1n1 N1 H2n1 4_565 6_655 41.21 H1n1 N1 H2n1 4_565 7_665 43.38 H1n1 N1 H2n1 4_565 8_555 120.3 H1n1 N1 H3n1 4_565 . 28.25 H1n1 N1 H3n1 4_565 2_665 131.2 H1n1 N1 H3n1 4_565 3_655 56.25 H1n1 N1 H3n1 4_565 4_565 109.47 H1n1 N1 H3n1 4_565 5_565 15.23 H1n1 N1 H3n1 4_565 6_655 137.96 H1n1 N1 H3n1 4_565 7_665 68.99 H1n1 N1 H3n1 4_565 8_555 97.84 H1n1 N1 H1n1 5_565 6_655 141.06 H1n1 N1 H1n1 5_565 7_665 83.62 H1n1 N1 H1n1 5_565 8_555 83.62 H1n1 N1 H2n1 5_565 . 43.38 H1n1 N1 H2n1 5_565 2_665 120.3 H1n1 N1 H2n1 5_565 3_655 41.21 H1n1 N1 H2n1 5_565 4_565 122.01 H1n1 N1 H2n1 5_565 5_565 109.47 H1n1 N1 H2n1 5_565 6_655 56.25 H1n1 N1 H2n1 5_565 7_665 131.2 H1n1 N1 H2n1 5_565 8_555 28.25 H1n1 N1 H3n1 5_565 . 68.99 H1n1 N1 H3n1 5_565 2_665 97.84 H1n1 N1 H3n1 5_565 3_655 137.96 H1n1 N1 H3n1 5_565 4_565 15.23 H1n1 N1 H3n1 5_565 5_565 109.47 H1n1 N1 H3n1 5_565 6_655 56.25 H1n1 N1 H3n1 5_565 7_665 28.25 H1n1 N1 H3n1 5_565 8_555 131.2 H1n1 N1 H1n1 6_655 7_665 83.62 H1n1 N1 H1n1 6_655 8_555 83.62 H1n1 N1 H2n1 6_655 . 120.3 H1n1 N1 H2n1 6_655 2_665 43.38 H1n1 N1 H2n1 6_655 3_655 122.01 H1n1 N1 H2n1 6_655 4_565 41.21 H1n1 N1 H2n1 6_655 5_565 56.25 H1n1 N1 H2n1 6_655 6_655 109.47 H1n1 N1 H2n1 6_655 7_665 28.25 H1n1 N1 H2n1 6_655 8_555 131.2 H1n1 N1 H3n1 6_655 . 97.84 H1n1 N1 H3n1 6_655 2_665 68.99 H1n1 N1 H3n1 6_655 3_655 15.23 H1n1 N1 H3n1 6_655 4_565 137.96 H1n1 N1 H3n1 6_655 5_565 56.25 H1n1 N1 H3n1 6_655 6_655 109.47 H1n1 N1 H3n1 6_655 7_665 131.2 H1n1 N1 H3n1 6_655 8_555 28.25 H1n1 N1 H1n1 7_665 8_555 141.06 H1n1 N1 H2n1 7_665 . 41.21 H1n1 N1 H2n1 7_665 2_665 122.01 H1n1 N1 H2n1 7_665 3_655 120.3 H1n1 N1 H2n1 7_665 4_565 43.38 H1n1 N1 H2n1 7_665 5_565 28.25 H1n1 N1 H2n1 7_665 6_655 131.2 H1n1 N1 H2n1 7_665 7_665 109.47 H1n1 N1 H2n1 7_665 8_555 56.25 H1n1 N1 H3n1 7_665 . 137.96 H1n1 N1 H3n1 7_665 2_665 15.23 H1n1 N1 H3n1 7_665 3_655 97.84 H1n1 N1 H3n1 7_665 4_565 68.99 H1n1 N1 H3n1 7_665 5_565 131.2 H1n1 N1 H3n1 7_665 6_655 28.25 H1n1 N1 H3n1 7_665 7_665 109.47 H1n1 N1 H3n1 7_665 8_555 56.25 H1n1 N1 H2n1 8_555 . 122.01 H1n1 N1 H2n1 8_555 2_665 41.21 H1n1 N1 H2n1 8_555 3_655 43.38 H1n1 N1 H2n1 8_555 4_565 120.3 H1n1 N1 H2n1 8_555 5_565 131.2 H1n1 N1 H2n1 8_555 6_655 28.25 H1n1 N1 H2n1 8_555 7_665 56.25 H1n1 N1 H2n1 8_555 8_555 109.47 H1n1 N1 H3n1 8_555 . 15.23 H1n1 N1 H3n1 8_555 2_665 137.96 H1n1 N1 H3n1 8_555 3_655 68.99 H1n1 N1 H3n1 8_555 4_565 97.84 H1n1 N1 H3n1 8_555 5_565 28.25 H1n1 N1 H3n1 8_555 6_655 131.2 H1n1 N1 H3n1 8_555 7_665 56.25 H1n1 N1 H3n1 8_555 8_555 109.47 H2n1 N1 H2n1 . 2_665 141.06 H2n1 N1 H2n1 . 3_655 83.62 H2n1 N1 H2n1 . 4_565 83.62 H2n1 N1 H2n1 . 5_565 68.99 H2n1 N1 H2n1 . 6_655 97.84 H2n1 N1 H2n1 . 7_665 137.96 H2n1 N1 H2n1 . 8_555 15.23 H2n1 N1 H3n1 . . 109.47 H2n1 N1 H3n1 . 2_665 56.25 H2n1 N1 H3n1 . 3_655 131.2 H2n1 N1 H3n1 . 4_565 28.25 H2n1 N1 H3n1 . 5_565 138.77 H2n1 N1 H3n1 . 6_655 13.04 H2n1 N1 H3n1 . 7_665 71.11 H2n1 N1 H3n1 . 8_555 95.83 H2n1 N1 H2n1 2_665 3_655 83.62 H2n1 N1 H2n1 2_665 4_565 83.62 H2n1 N1 H2n1 2_665 5_565 97.84 H2n1 N1 H2n1 2_665 6_655 68.99 H2n1 N1 H2n1 2_665 7_665 15.23 H2n1 N1 H2n1 2_665 8_555 137.96 H2n1 N1 H3n1 2_665 . 56.25 H2n1 N1 H3n1 2_665 2_665 109.47 H2n1 N1 H3n1 2_665 3_655 28.25 H2n1 N1 H3n1 2_665 4_565 131.2 H2n1 N1 H3n1 2_665 5_565 13.04 H2n1 N1 H3n1 2_665 6_655 138.77 H2n1 N1 H3n1 2_665 7_665 95.83 H2n1 N1 H3n1 2_665 8_555 71.11 H2n1 N1 H2n1 3_655 4_565 141.06 H2n1 N1 H2n1 3_655 5_565 137.96 H2n1 N1 H2n1 3_655 6_655 15.23 H2n1 N1 H2n1 3_655 7_665 97.84 H2n1 N1 H2n1 3_655 8_555 68.99 H2n1 N1 H3n1 3_655 . 28.25 H2n1 N1 H3n1 3_655 2_665 131.2 H2n1 N1 H3n1 3_655 3_655 109.47 H2n1 N1 H3n1 3_655 4_565 56.25 H2n1 N1 H3n1 3_655 5_565 71.11 H2n1 N1 H3n1 3_655 6_655 95.83 H2n1 N1 H3n1 3_655 7_665 13.04 H2n1 N1 H3n1 3_655 8_555 138.77 H2n1 N1 H2n1 4_565 5_565 15.23 H2n1 N1 H2n1 4_565 6_655 137.96 H2n1 N1 H2n1 4_565 7_665 68.99 H2n1 N1 H2n1 4_565 8_555 97.84 H2n1 N1 H3n1 4_565 . 131.2 H2n1 N1 H3n1 4_565 2_665 28.25 H2n1 N1 H3n1 4_565 3_655 56.25 H2n1 N1 H3n1 4_565 4_565 109.47 H2n1 N1 H3n1 4_565 5_565 95.83 H2n1 N1 H3n1 4_565 6_655 71.11 H2n1 N1 H3n1 4_565 7_665 138.77 H2n1 N1 H3n1 4_565 8_555 13.04 H2n1 N1 H2n1 5_565 6_655 141.06 H2n1 N1 H2n1 5_565 7_665 83.62 H2n1 N1 H2n1 5_565 8_555 83.62 H2n1 N1 H3n1 5_565 . 138.77 H2n1 N1 H3n1 5_565 2_665 13.04 H2n1 N1 H3n1 5_565 3_655 71.11 H2n1 N1 H3n1 5_565 4_565 95.83 H2n1 N1 H3n1 5_565 5_565 109.47 H2n1 N1 H3n1 5_565 6_655 56.25 H2n1 N1 H3n1 5_565 7_665 131.2 H2n1 N1 H3n1 5_565 8_555 28.25 H2n1 N1 H2n1 6_655 7_665 83.62 H2n1 N1 H2n1 6_655 8_555 83.62 H2n1 N1 H3n1 6_655 . 13.04 H2n1 N1 H3n1 6_655 2_665 138.77 H2n1 N1 H3n1 6_655 3_655 95.83 H2n1 N1 H3n1 6_655 4_565 71.11 H2n1 N1 H3n1 6_655 5_565 56.25 H2n1 N1 H3n1 6_655 6_655 109.47 H2n1 N1 H3n1 6_655 7_665 28.25 H2n1 N1 H3n1 6_655 8_555 131.2 H2n1 N1 H2n1 7_665 8_555 141.06 H2n1 N1 H3n1 7_665 . 71.11 H2n1 N1 H3n1 7_665 2_665 95.83 H2n1 N1 H3n1 7_665 3_655 13.04 H2n1 N1 H3n1 7_665 4_565 138.77 H2n1 N1 H3n1 7_665 5_565 28.25 H2n1 N1 H3n1 7_665 6_655 131.2 H2n1 N1 H3n1 7_665 7_665 109.47 H2n1 N1 H3n1 7_665 8_555 56.25 H2n1 N1 H3n1 8_555 . 95.83 H2n1 N1 H3n1 8_555 2_665 71.11 H2n1 N1 H3n1 8_555 3_655 138.77 H2n1 N1 H3n1 8_555 4_565 13.04 H2n1 N1 H3n1 8_555 5_565 131.2 H2n1 N1 H3n1 8_555 6_655 28.25 H2n1 N1 H3n1 8_555 7_665 56.25 H2n1 N1 H3n1 8_555 8_555 109.47 H3n1 N1 H3n1 . 2_665 141.06 H3n1 N1 H3n1 . 3_655 83.62 H3n1 N1 H3n1 . 4_565 83.62 H3n1 N1 H3n1 . 5_565 43.38 H3n1 N1 H3n1 . 6_655 120.3 H3n1 N1 H3n1 . 7_665 41.21 H3n1 N1 H3n1 . 8_555 122.01 H3n1 N1 H3n1 2_665 3_655 83.62 H3n1 N1 H3n1 2_665 4_565 83.62 H3n1 N1 H3n1 2_665 5_565 120.3 H3n1 N1 H3n1 2_665 6_655 43.38 H3n1 N1 H3n1 2_665 7_665 122.01 H3n1 N1 H3n1 2_665 8_555 41.21 H3n1 N1 H3n1 3_655 4_565 141.06 H3n1 N1 H3n1 3_655 5_565 41.21 H3n1 N1 H3n1 3_655 6_655 122.01 H3n1 N1 H3n1 3_655 7_665 120.3 H3n1 N1 H3n1 3_655 8_555 43.38 H3n1 N1 H3n1 4_565 5_565 122.01 H3n1 N1 H3n1 4_565 6_655 41.21 H3n1 N1 H3n1 4_565 7_665 43.38 H3n1 N1 H3n1 4_565 8_555 120.3 H3n1 N1 H3n1 5_565 6_655 141.06 H3n1 N1 H3n1 5_565 7_665 83.62 H3n1 N1 H3n1 5_565 8_555 83.62 H3n1 N1 H3n1 6_655 7_665 83.62 H3n1 N1 H3n1 6_655 8_555 83.62 H3n1 N1 H3n1 7_665 8_555 141.06 C1 H1c1 H1c1 . 6_655 80.21 C1 H1c1 H1c1 . 8_555 57.62 C1 H1c1 H2c1 . 2_665 61.87 C1 H1c1 H2c1 . 3_655 75.88 C1 H1c1 H2c1 . 5_565 71.55 C1 H1c1 H2c1 . 8_555 66.16 C1 H1c1 H3c1 . 2_665 61.87 C1 H1c1 H3c1 . 4_565 75.88 C1 H1c1 H3c1 . 7_665 85.65 H1c1 H1c1 H1c1 6_655 8_555 135 H1c1 H1c1 H2c1 6_655 2_665 19.61 H1c1 H1c1 H2c1 6_655 3_655 154.61 H1c1 H1c1 H2c1 6_655 5_565 150 H1c1 H1c1 H2c1 6_655 8_555 15 H1c1 H1c1 H3c1 6_655 2_665 139.61 H1c1 H1c1 H3c1 6_655 4_565 4.61 H1c1 H1c1 H3c1 6_655 7_665 165 H1c1 H1c1 H2c1 8_555 2_665 115.39 H1c1 H1c1 H2c1 8_555 3_655 19.61 H1c1 H1c1 H2c1 8_555 5_565 15 H1c1 H1c1 H2c1 8_555 8_555 120 H1c1 H1c1 H3c1 8_555 2_665 4.61 H1c1 H1c1 H3c1 8_555 4_565 130.39 H1c1 H1c1 H3c1 8_555 7_665 30 H2c1 H1c1 H2c1 2_665 3_655 135 H2c1 H1c1 H2c1 2_665 5_565 130.39 H2c1 H1c1 H2c1 2_665 8_555 4.61 H2c1 H1c1 H3c1 2_665 2_665 120 H2c1 H1c1 H3c1 2_665 4_565 15 H2c1 H1c1 H3c1 2_665 7_665 145.39 H2c1 H1c1 H2c1 3_655 5_565 4.61 H2c1 H1c1 H2c1 3_655 8_555 139.61 H2c1 H1c1 H3c1 3_655 2_665 15 H2c1 H1c1 H3c1 3_655 4_565 150 H2c1 H1c1 H3c1 3_655 7_665 10.39 H2c1 H1c1 H2c1 5_565 8_555 135 H2c1 H1c1 H3c1 5_565 2_665 10.39 H2c1 H1c1 H3c1 5_565 4_565 145.39 H2c1 H1c1 H3c1 5_565 7_665 15 H2c1 H1c1 H3c1 8_555 2_665 124.61 H2c1 H1c1 H3c1 8_555 4_565 10.39 H2c1 H1c1 H3c1 8_555 7_665 150 H3c1 H1c1 H3c1 2_665 4_565 135 H3c1 H1c1 H3c1 2_665 7_665 25.39 H3c1 H1c1 H3c1 4_565 7_665 160.39 C1 H2c1 H1c1 . 2_665 61.87 C1 H2c1 H1c1 . 4_565 75.88 C1 H2c1 H1c1 . 5_565 71.55 C1 H2c1 H1c1 . 8_555 66.16 C1 H2c1 H2c1 . 7_665 85.65 C1 H2c1 H3c1 . 2_665 61.87 C1 H2c1 H3c1 . 3_655 75.88 C1 H2c1 H3c1 . 6_655 80.21 C1 H2c1 H3c1 . 8_555 57.62 H1c1 H2c1 H1c1 2_665 4_565 135 H1c1 H2c1 H1c1 2_665 5_565 10.39 H1c1 H2c1 H1c1 2_665 8_555 124.61 H1c1 H2c1 H2c1 2_665 7_665 25.39 H1c1 H2c1 H3c1 2_665 2_665 120 H1c1 H2c1 H3c1 2_665 3_655 15 H1c1 H2c1 H3c1 2_665 6_655 139.61 H1c1 H2c1 H3c1 2_665 8_555 4.61 H1c1 H2c1 H1c1 4_565 5_565 145.39 H1c1 H2c1 H1c1 4_565 8_555 10.39 H1c1 H2c1 H2c1 4_565 7_665 160.39 H1c1 H2c1 H3c1 4_565 2_665 15 H1c1 H2c1 H3c1 4_565 3_655 150 H1c1 H2c1 H3c1 4_565 6_655 4.61 H1c1 H2c1 H3c1 4_565 8_555 130.39 H1c1 H2c1 H1c1 5_565 8_555 135 H1c1 H2c1 H2c1 5_565 7_665 15 H1c1 H2c1 H3c1 5_565 2_665 130.39 H1c1 H2c1 H3c1 5_565 3_655 4.61 H1c1 H2c1 H3c1 5_565 6_655 150 H1c1 H2c1 H3c1 5_565 8_555 15 H1c1 H2c1 H2c1 8_555 7_665 150 H1c1 H2c1 H3c1 8_555 2_665 4.61 H1c1 H2c1 H3c1 8_555 3_655 139.61 H1c1 H2c1 H3c1 8_555 6_655 15 H1c1 H2c1 H3c1 8_555 8_555 120 H2c1 H2c1 H3c1 7_665 2_665 145.39 H2c1 H2c1 H3c1 7_665 3_655 10.39 H2c1 H2c1 H3c1 7_665 6_655 165 H2c1 H2c1 H3c1 7_665 8_555 30 H3c1 H2c1 H3c1 2_665 3_655 135 H3c1 H2c1 H3c1 2_665 6_655 19.61 H3c1 H2c1 H3c1 2_665 8_555 115.39 H3c1 H2c1 H3c1 3_655 6_655 154.61 H3c1 H2c1 H3c1 3_655 8_555 19.61 H3c1 H2c1 H3c1 6_655 8_555 135 C1 H3c1 H1c1 . 2_665 61.87 C1 H3c1 H1c1 . 3_655 75.88 C1 H3c1 H1c1 . 7_665 85.65 C1 H3c1 H2c1 . 2_665 61.87 C1 H3c1 H2c1 . 4_565 75.88 C1 H3c1 H2c1 . 6_655 80.21 C1 H3c1 H2c1 . 8_555 57.62 C1 H3c1 H3c1 . 5_565 71.55 C1 H3c1 H3c1 . 8_555 66.16 H1c1 H3c1 H1c1 2_665 3_655 135 H1c1 H3c1 H1c1 2_665 7_665 145.39 H1c1 H3c1 H2c1 2_665 2_665 120 H1c1 H3c1 H2c1 2_665 4_565 15 H1c1 H3c1 H2c1 2_665 6_655 19.61 H1c1 H3c1 H2c1 2_665 8_555 115.39 H1c1 H3c1 H3c1 2_665 5_565 130.39 H1c1 H3c1 H3c1 2_665 8_555 4.61 H1c1 H3c1 H1c1 3_655 7_665 10.39 H1c1 H3c1 H2c1 3_655 2_665 15 H1c1 H3c1 H2c1 3_655 4_565 150 H1c1 H3c1 H2c1 3_655 6_655 154.61 H1c1 H3c1 H2c1 3_655 8_555 19.61 H1c1 H3c1 H3c1 3_655 5_565 4.61 H1c1 H3c1 H3c1 3_655 8_555 139.61 H1c1 H3c1 H2c1 7_665 2_665 25.39 H1c1 H3c1 H2c1 7_665 4_565 160.39 H1c1 H3c1 H2c1 7_665 6_655 165 H1c1 H3c1 H2c1 7_665 8_555 30 H1c1 H3c1 H3c1 7_665 5_565 15 H1c1 H3c1 H3c1 7_665 8_555 150 H2c1 H3c1 H2c1 2_665 4_565 135 H2c1 H3c1 H2c1 2_665 6_655 139.61 H2c1 H3c1 H2c1 2_665 8_555 4.61 H2c1 H3c1 H3c1 2_665 5_565 10.39 H2c1 H3c1 H3c1 2_665 8_555 124.61 H2c1 H3c1 H2c1 4_565 6_655 4.61 H2c1 H3c1 H2c1 4_565 8_555 130.39 H2c1 H3c1 H3c1 4_565 5_565 145.39 H2c1 H3c1 H3c1 4_565 8_555 10.39 H2c1 H3c1 H2c1 6_655 8_555 135 H2c1 H3c1 H3c1 6_655 5_565 150 H2c1 H3c1 H3c1 6_655 8_555 15 H2c1 H3c1 H3c1 8_555 5_565 15 H2c1 H3c1 H3c1 8_555 8_555 120 H3c1 H3c1 H3c1 5_565 8_555 135 N1 H1n1 H1n1 . 6_655 83.48 N1 H1n1 H1n1 . 7_665 54.44 N1 H1n1 H2n1 . 2_665 61.87 N1 H1n1 H2n1 . 4_565 75.88 N1 H1n1 H2n1 . 5_565 68.31 N1 H1n1 H2n1 . 7_665 69.39 N1 H1n1 H3n1 . 2_665 61.87 N1 H1n1 H3n1 . 3_655 75.88 N1 H1n1 H3n1 . 5_565 55.51 N1 H1n1 H3n1 . 8_555 82.38 H1n1 H1n1 H1n1 6_655 7_665 135 H1n1 H1n1 H2n1 6_655 2_665 23.08 H1n1 H1n1 H2n1 6_655 4_565 158.08 H1n1 H1n1 H2n1 6_655 5_565 150 H1n1 H1n1 H2n1 6_655 7_665 15 H1n1 H1n1 H3n1 6_655 2_665 143.08 H1n1 H1n1 H3n1 6_655 3_655 8.08 H1n1 H1n1 H3n1 6_655 5_565 30 H1n1 H1n1 H3n1 6_655 8_555 165 H1n1 H1n1 H2n1 7_665 2_665 111.92 H1n1 H1n1 H2n1 7_665 4_565 23.08 H1n1 H1n1 H2n1 7_665 5_565 15 H1n1 H1n1 H2n1 7_665 7_665 120 H1n1 H1n1 H3n1 7_665 2_665 8.08 H1n1 H1n1 H3n1 7_665 3_655 126.92 H1n1 H1n1 H3n1 7_665 5_565 105 H1n1 H1n1 H3n1 7_665 8_555 30 H2n1 H1n1 H2n1 2_665 4_565 135 H2n1 H1n1 H2n1 2_665 5_565 126.92 H2n1 H1n1 H2n1 2_665 7_665 8.08 H2n1 H1n1 H3n1 2_665 2_665 120 H2n1 H1n1 H3n1 2_665 3_655 15 H2n1 H1n1 H3n1 2_665 5_565 6.92 H2n1 H1n1 H3n1 2_665 8_555 141.92 H2n1 H1n1 H2n1 4_565 5_565 8.08 H2n1 H1n1 H2n1 4_565 7_665 143.08 H2n1 H1n1 H3n1 4_565 2_665 15 H2n1 H1n1 H3n1 4_565 3_655 150 H2n1 H1n1 H3n1 4_565 5_565 128.08 H2n1 H1n1 H3n1 4_565 8_555 6.92 H2n1 H1n1 H2n1 5_565 7_665 135 H2n1 H1n1 H3n1 5_565 2_665 6.92 H2n1 H1n1 H3n1 5_565 3_655 141.92 H2n1 H1n1 H3n1 5_565 5_565 120 H2n1 H1n1 H3n1 5_565 8_555 15 H2n1 H1n1 H3n1 7_665 2_665 128.08 H2n1 H1n1 H3n1 7_665 3_655 6.92 H2n1 H1n1 H3n1 7_665 5_565 15 H2n1 H1n1 H3n1 7_665 8_555 150 H3n1 H1n1 H3n1 2_665 3_655 135 H3n1 H1n1 H3n1 2_665 5_565 113.08 H3n1 H1n1 H3n1 2_665 8_555 21.92 H3n1 H1n1 H3n1 3_655 5_565 21.92 H3n1 H1n1 H3n1 3_655 8_555 156.92 H3n1 H1n1 H3n1 5_565 8_555 135 N1 H2n1 H1n1 . 2_665 61.87 N1 H2n1 H1n1 . 3_655 75.88 N1 H2n1 H1n1 . 5_565 68.31 N1 H2n1 H1n1 . 7_665 69.39 N1 H2n1 H2n1 . 5_565 55.5 N1 H2n1 H2n1 . 8_555 82.38 N1 H2n1 H3n1 . 2_665 61.87 N1 H2n1 H3n1 . 4_565 75.88 N1 H2n1 H3n1 . 6_655 83.48 N1 H2n1 H3n1 . 7_665 54.44 H1n1 H2n1 H1n1 2_665 3_655 135 H1n1 H2n1 H1n1 2_665 5_565 6.92 H1n1 H2n1 H1n1 2_665 7_665 128.08 H1n1 H2n1 H2n1 2_665 5_565 113.08 H1n1 H2n1 H2n1 2_665 8_555 21.92 H1n1 H2n1 H3n1 2_665 2_665 120 H1n1 H2n1 H3n1 2_665 4_565 15 H1n1 H2n1 H3n1 2_665 6_655 143.08 H1n1 H2n1 H3n1 2_665 7_665 8.08 H1n1 H2n1 H1n1 3_655 5_565 141.92 H1n1 H2n1 H1n1 3_655 7_665 6.92 H1n1 H2n1 H2n1 3_655 5_565 21.92 H1n1 H2n1 H2n1 3_655 8_555 156.92 H1n1 H2n1 H3n1 3_655 2_665 15 H1n1 H2n1 H3n1 3_655 4_565 150 H1n1 H2n1 H3n1 3_655 6_655 8.08 H1n1 H2n1 H3n1 3_655 7_665 126.92 H1n1 H2n1 H1n1 5_565 7_665 135 H1n1 H2n1 H2n1 5_565 5_565 120 H1n1 H2n1 H2n1 5_565 8_555 15 H1n1 H2n1 H3n1 5_565 2_665 126.92 H1n1 H2n1 H3n1 5_565 4_565 8.08 H1n1 H2n1 H3n1 5_565 6_655 150 H1n1 H2n1 H3n1 5_565 7_665 15 H1n1 H2n1 H2n1 7_665 5_565 15 H1n1 H2n1 H2n1 7_665 8_555 150 H1n1 H2n1 H3n1 7_665 2_665 8.08 H1n1 H2n1 H3n1 7_665 4_565 143.08 H1n1 H2n1 H3n1 7_665 6_655 15 H1n1 H2n1 H3n1 7_665 7_665 120 H2n1 H2n1 H2n1 5_565 8_555 135 H2n1 H2n1 H3n1 5_565 2_665 6.92 H2n1 H2n1 H3n1 5_565 4_565 128.08 H2n1 H2n1 H3n1 5_565 6_655 30 H2n1 H2n1 H3n1 5_565 7_665 105 H2n1 H2n1 H3n1 8_555 2_665 141.92 H2n1 H2n1 H3n1 8_555 4_565 6.92 H2n1 H2n1 H3n1 8_555 6_655 165 H2n1 H2n1 H3n1 8_555 7_665 30 H3n1 H2n1 H3n1 2_665 4_565 135 H3n1 H2n1 H3n1 2_665 6_655 23.08 H3n1 H2n1 H3n1 2_665 7_665 111.92 H3n1 H2n1 H3n1 4_565 6_655 158.08 H3n1 H2n1 H3n1 4_565 7_665 23.08 H3n1 H2n1 H3n1 6_655 7_665 135 N1 H3n1 H1n1 . 2_665 61.87 N1 H3n1 H1n1 . 4_565 75.88 N1 H3n1 H1n1 . 5_565 55.5 N1 H3n1 H1n1 . 8_555 82.38 N1 H3n1 H2n1 . 2_665 61.87 N1 H3n1 H2n1 . 3_655 75.88 N1 H3n1 H2n1 . 6_655 83.48 N1 H3n1 H2n1 . 7_665 54.44 N1 H3n1 H3n1 . 5_565 68.31 N1 H3n1 H3n1 . 7_665 69.39 H1n1 H3n1 H1n1 2_665 4_565 135 H1n1 H3n1 H1n1 2_665 5_565 6.92 H1n1 H3n1 H1n1 2_665 8_555 141.92 H1n1 H3n1 H2n1 2_665 2_665 120 H1n1 H3n1 H2n1 2_665 3_655 15 H1n1 H3n1 H2n1 2_665 6_655 23.08 H1n1 H3n1 H2n1 2_665 7_665 111.92 H1n1 H3n1 H3n1 2_665 5_565 126.92 H1n1 H3n1 H3n1 2_665 7_665 8.08 H1n1 H3n1 H1n1 4_565 5_565 128.08 H1n1 H3n1 H1n1 4_565 8_555 6.92 H1n1 H3n1 H2n1 4_565 2_665 15 H1n1 H3n1 H2n1 4_565 3_655 150 H1n1 H3n1 H2n1 4_565 6_655 158.08 H1n1 H3n1 H2n1 4_565 7_665 23.08 H1n1 H3n1 H3n1 4_565 5_565 8.08 H1n1 H3n1 H3n1 4_565 7_665 143.08 H1n1 H3n1 H1n1 5_565 8_555 135 H1n1 H3n1 H2n1 5_565 2_665 113.08 H1n1 H3n1 H2n1 5_565 3_655 21.92 H1n1 H3n1 H2n1 5_565 6_655 30 H1n1 H3n1 H2n1 5_565 7_665 105 H1n1 H3n1 H3n1 5_565 5_565 120 H1n1 H3n1 H3n1 5_565 7_665 15 H1n1 H3n1 H2n1 8_555 2_665 21.92 H1n1 H3n1 H2n1 8_555 3_655 156.92 H1n1 H3n1 H2n1 8_555 6_655 165 H1n1 H3n1 H2n1 8_555 7_665 30 H1n1 H3n1 H3n1 8_555 5_565 15 H1n1 H3n1 H3n1 8_555 7_665 150 H2n1 H3n1 H2n1 2_665 3_655 135 H2n1 H3n1 H2n1 2_665 6_655 143.08 H2n1 H3n1 H2n1 2_665 7_665 8.08 H2n1 H3n1 H3n1 2_665 5_565 6.92 H2n1 H3n1 H3n1 2_665 7_665 128.08 H2n1 H3n1 H2n1 3_655 6_655 8.08 H2n1 H3n1 H2n1 3_655 7_665 126.92 H2n1 H3n1 H3n1 3_655 5_565 141.92 H2n1 H3n1 H3n1 3_655 7_665 6.92 H2n1 H3n1 H2n1 6_655 7_665 135 H2n1 H3n1 H3n1 6_655 5_565 150 H2n1 H3n1 H3n1 6_655 7_665 15 H2n1 H3n1 H3n1 7_665 5_565 15 H2n1 H3n1 H3n1 7_665 7_665 120 H3n1 H3n1 H3n1 5_565 7_665 135 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb1 I1 1_554 3.103(12) Pb1 I1 . 3.237(12) Pb1 I2 1_455 3.172(3) Pb1 I2 . 3.172(3) Pb1 I2 3_545 3.172(3) Pb1 I2 3_555 3.172(3) I2 N1 1_544 4.034(9) I2 N1 1_554 4.034(9) C1 N1 . 1.3999(18) C1 H1c1 . 0.96 C1 H1c1 2_665 0.96 C1 H1c1 3_655 0.96 C1 H1c1 4_565 0.96 C1 H1c1 5_565 0.96 C1 H1c1 6_655 0.96 C1 H1c1 7_665 0.96 C1 H1c1 8_555 0.96 C1 H2c1 . 0.96 C1 H2c1 2_665 0.96 C1 H2c1 3_655 0.96 C1 H2c1 4_565 0.96 C1 H2c1 5_565 0.96 C1 H2c1 6_655 0.96 C1 H2c1 7_665 0.96 C1 H2c1 8_555 0.96 C1 H3c1 . 0.96 C1 H3c1 2_665 0.96 C1 H3c1 3_655 0.96 C1 H3c1 4_565 0.96 C1 H3c1 5_565 0.96 C1 H3c1 6_655 0.96 C1 H3c1 7_665 0.96 C1 H3c1 8_555 0.96 N1 H1n1 . 0.87 N1 H1n1 2_665 0.87 N1 H1n1 3_655 0.87 N1 H1n1 4_565 0.87 N1 H1n1 5_565 0.87 N1 H1n1 6_655 0.87 N1 H1n1 7_665 0.87 N1 H1n1 8_555 0.87 N1 H2n1 . 0.87 N1 H2n1 2_665 0.87 N1 H2n1 3_655 0.87 N1 H2n1 4_565 0.87 N1 H2n1 5_565 0.87 N1 H2n1 6_655 0.87 N1 H2n1 7_665 0.87 N1 H2n1 8_555 0.87 N1 H3n1 . 0.87 N1 H3n1 2_665 0.87 N1 H3n1 3_655 0.87 N1 H3n1 4_565 0.87 N1 H3n1 5_565 0.87 N1 H3n1 6_655 0.87 N1 H3n1 7_665 0.87 N1 H3n1 8_555 0.87 H1c1 H1c1 6_655 0.3265 H1c1 H1c1 8_555 1.0282 H1c1 H2c1 2_665 0.9051 H1c1 H2c1 3_655 0.4685 H1c1 H2c1 5_565 0.6075 H1c1 H2c1 8_555 0.7762 H1c1 H3c1 2_665 0.9051 H1c1 H3c1 4_565 0.4685 H1c1 H3c1 7_665 0.1455 H2c1 H2c1 7_665 0.1455 H2c1 H3c1 2_665 0.9051 H2c1 H3c1 3_655 0.4685 H2c1 H3c1 6_655 0.3265 H2c1 H3c1 8_555 1.0282 H3c1 H3c1 5_565 0.6075 H3c1 H3c1 8_555 0.7762 H1n1 H1n1 6_655 0.1976 H1n1 H1n1 7_665 1.0118 H1n1 H2n1 2_665 0.8202 H1n1 H2n1 4_565 0.4246 H1n1 H2n1 5_565 0.6431 H1n1 H2n1 7_665 0.6124 H1n1 H3n1 2_665 0.8202 H1n1 H3n1 3_655 0.4246 H1n1 H3n1 5_565 0.9854 H1n1 H3n1 8_555 0.2306 H2n1 H2n1 5_565 0.9854 H2n1 H2n1 8_555 0.2306 H2n1 H3n1 2_665 0.8202 H2n1 H3n1 4_565 0.4246 H2n1 H3n1 6_655 0.1976 H2n1 H3n1 7_665 1.0118 H3n1 H3n1 5_565 0.6431 H3n1 H3n1 7_665 0.6124 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 1 0 7711.94 7556.75 84.35 o 1 1 0 465.71 490.38 46.10 o -1 1 0 443.63 493.42 49.65 o 2 1 0 6368.46 6236.33 72.70 o -2 1 0 6404.85 5962.77 72.44 o 3 1 0 153.67 98.78 64.84 < -3 1 0 103.78 124.11 85.61 < 4 1 0 2504.16 2329.03 65.60 o 0 2 0 24559.40 24895.40 94.73 o 1 2 0 6056.95 6312.57 54.20 o -1 2 0 6059.20 6165.41 52.18 o 2 2 0 12050.50 12289.00 71.68 o -2 2 0 12121.30 11968.10 72.95 o 3 2 0 1377.13 1344.48 43.06 o -3 2 0 1370.39 1281.92 45.59 o 4 2 0 2591.93 2801.93 71.94 o -4 2 0 2631.34 2614.49 83.84 o 5 2 0 129.26 141.08 44.83 o 6 2 0 439.21 449.34 69.15 o 0 3 0 1414.49 1592.71 32.67 o 1 3 0 125.43 115.25 27.86 o -1 3 0 112.76 150.71 27.61 o 2 3 0 1333.67 1369.56 35.46 o -2 3 0 1338.88 1282.42 34.45 o 3 3 0 145.75 128.42 32.42 o -3 3 0 125.01 109.68 35.71 o 4 3 0 731.85 698.08 36.47 o -4 3 0 742.40 668.69 61.30 o 5 3 0 71.99 64.08 55.22 < -5 3 0 61.30 54.20 68.39 < 6 3 0 204.50 173.51 50.41 o -6 3 0 210.33 192.76 93.97 o 0 4 0 4597.29 4888.30 40.27 o 1 4 0 2401.41 2504.31 36.47 o -1 4 0 2406.48 2463.53 37.74 o 2 4 0 2564.91 2847.01 42.05 o -2 4 0 2581.79 2715.05 39.51 o 3 4 0 717.12 689.72 34.70 o -3 4 0 719.83 674.01 34.70 o 4 4 0 616.33 656.03 39.77 o -4 4 0 625.63 612.97 56.99 o 5 4 0 112.25 164.64 48.63 o -5 4 0 110.15 144.12 63.32 o 6 4 0 109.46 124.11 49.65 o -6 4 0 112.22 172.24 59.78 o 0 5 0 64.70 75.48 32.67 o 1 5 0 24.43 35.97 29.64 < -1 5 0 20.28 39.01 28.37 < 2 5 0 108.36 171.23 32.42 o -2 5 0 105.42 164.89 32.42 o 3 5 0 61.96 69.40 30.90 o -3 5 0 57.03 51.93 30.14 < 4 5 0 109.47 105.88 36.98 o -4 5 0 109.22 162.11 55.98 o 5 5 0 42.57 46.35 55.98 < -5 5 0 40.87 41.79 66.36 < 0 6 0 735.21 904.26 36.22 o 1 6 0 568.05 592.20 31.91 o -1 6 0 569.85 585.36 31.91 o 2 6 0 421.83 484.04 31.91 o -2 6 0 424.80 443.01 30.65 o 3 6 0 195.62 223.91 36.22 o -3 6 0 197.27 212.26 35.71 o 4 6 0 105.89 112.46 40.53 o -4 6 0 107.25 139.31 58.26 o 0 7 0 2.19 7.60 34.70 < 1 7 0 2.89 3.04 37.74 < -1 7 0 2.02 22.54 35.97 < 2 7 0 7.53 14.69 39.77 < -2 7 0 6.47 -21.53 31.91 < 4 0 -1 2449.42 2409.83 93.97 o -3 0 1 81.88 99.29 62.31 < 3 0 -1 136.02 124.62 61.04 o -2 0 1 6399.48 6164.14 94.98 o 2 0 -1 6362.34 6328.78 96.50 o -1 0 1 373.15 541.03 66.62 o 1 0 -1 402.64 514.18 65.60 o 0 0 1 8079.87 7478.73 113.47 o 0 0 -1 8080.87 7355.38 109.93 o 1 0 1 395.23 506.08 68.14 o -1 0 -1 380.56 548.13 75.73 o 2 0 1 6363.09 6504.57 116.51 o -2 0 -1 6398.72 6253.30 113.98 o 3 0 1 131.77 109.68 85.61 < -3 0 -1 86.13 116.51 89.16 < 5 1 -1 41.81 25.08 51.42 < -4 1 1 1235.32 1189.72 77.25 o 4 1 -1 1214.52 1169.71 40.02 o -3 1 1 258.54 294.07 61.04 o 3 1 -1 339.79 310.03 33.18 o -2 1 1 892.52 958.97 59.27 o 2 1 -1 893.66 882.47 37.74 o -1 1 1 3946.34 4173.00 81.81 o 1 1 -1 4037.07 3878.17 50.15 o 0 1 1 445.47 470.87 67.38 o 0 1 -1 452.87 470.11 37.99 o 1 1 1 4014.29 4060.03 81.81 o -1 1 -1 3969.12 4049.90 56.23 o 2 1 1 890.97 901.72 58.51 o -2 1 -1 895.21 891.84 34.70 o 3 1 1 332.05 295.85 60.28 o -3 1 -1 266.27 285.71 38.75 o 4 1 1 1215.13 1156.79 77.25 o -4 1 -1 1234.72 1085.61 73.96 o 6 2 -1 349.09 367.27 57.24 o -5 2 1 60.79 70.16 67.63 < 5 2 -1 77.94 86.63 35.71 o -4 2 1 1537.68 1594.99 68.14 o 4 2 -1 1511.87 1547.62 33.94 o -3 2 1 292.46 326.75 57.75 o 3 2 -1 318.59 363.73 29.89 o -2 2 1 4261.21 4117.53 69.66 o 2 2 -1 4234.44 4454.67 48.38 o -1 2 1 944.71 832.83 44.83 o 1 2 -1 955.42 897.16 33.69 o 0 2 1 6057.86 6183.64 80.55 o 0 2 -1 6057.11 6253.30 52.69 o 1 2 1 952.73 979.48 53.70 o -1 2 -1 947.40 923.51 36.22 o 2 2 1 4235.83 4439.72 72.95 o -2 2 -1 4259.81 4376.65 51.17 o 3 2 1 316.54 326.75 49.14 o -3 2 -1 294.51 340.68 30.90 o 4 2 1 1512.95 1509.12 59.52 o -4 2 -1 1536.60 1494.94 39.51 o 5 2 1 77.19 93.47 62.56 < 6 2 1 349.43 339.67 70.92 o -6 3 1 173.67 186.17 91.95 o 6 3 -1 168.89 143.87 49.90 o -5 3 1 39.91 58.76 64.34 < 5 3 -1 51.33 44.07 31.91 < -4 3 1 444.54 421.48 54.46 o 4 3 -1 439.98 435.66 26.60 o -3 3 1 6.99 27.61 46.35 < 3 3 -1 36.97 55.72 33.94 < -2 3 1 309.96 379.43 46.10 o 2 3 -1 317.50 320.16 28.37 o -1 3 1 280.91 306.74 45.09 o 1 3 -1 311.72 324.98 29.64 o 0 3 1 115.36 121.33 28.37 o 0 3 -1 119.60 124.11 23.30 o 1 3 1 303.98 272.54 27.36 o -1 3 -1 288.64 289.26 29.38 o 2 3 1 315.45 376.65 43.31 o -2 3 -1 312.00 293.06 30.14 o 3 3 1 34.20 56.48 46.86 < -3 3 -1 9.76 29.89 31.66 < 4 3 1 439.96 487.59 47.37 o -4 3 -1 444.55 440.48 31.16 o 5 3 1 50.81 21.02 57.75 < -5 3 -1 40.43 52.94 35.46 < 6 3 1 169.03 187.94 74.97 o -6 4 1 96.16 83.08 80.55 < 6 4 -1 93.85 145.90 39.26 o -5 4 1 88.24 132.22 63.32 o 5 4 -1 90.79 95.49 30.90 o -4 4 1 455.42 502.03 55.47 o 4 4 -1 448.66 486.58 37.99 o -3 4 1 432.24 431.36 49.90 o 3 4 -1 433.10 463.27 32.67 o -2 4 1 1501.48 1514.95 55.98 o 2 4 -1 1490.67 1665.15 37.23 o -1 4 1 1216.83 1182.88 33.94 o 1 4 -1 1214.43 1106.89 31.41 o 0 4 1 2400.37 2428.57 36.98 o 0 4 -1 2398.67 2344.23 36.98 o 1 4 1 1215.04 1197.82 34.45 o -1 4 -1 1216.23 1122.85 34.45 o 2 4 1 1491.75 1563.32 53.44 o -2 4 -1 1500.40 1559.53 36.73 o 3 4 1 433.09 455.42 45.85 o -3 4 -1 432.26 441.24 33.69 o 4 4 1 448.98 452.38 49.65 o -4 4 -1 455.10 525.08 40.27 o 5 4 1 90.69 145.14 55.72 o -5 4 -1 88.34 138.55 34.95 o 6 4 1 93.92 64.34 69.15 < -6 4 -1 96.09 119.05 60.54 < -5 5 1 36.17 32.67 67.12 < 5 5 -1 37.89 31.16 33.69 < -4 5 1 87.91 90.93 53.19 < 4 5 -1 88.66 98.28 36.47 o -3 5 1 37.21 -7.60 44.33 < 3 5 -1 42.87 40.53 32.17 < -2 5 1 57.70 4.56 39.26 < 2 5 -1 62.08 89.92 30.40 o -1 5 1 5.06 -13.68 28.88 < 1 5 -1 11.11 -57.24 29.64 < 0 5 1 21.44 30.14 26.60 < 0 5 -1 22.83 71.43 32.42 o 1 5 1 9.59 45.59 29.89 < -1 5 -1 6.58 -22.54 26.60 < 2 5 1 61.33 23.81 40.02 < -2 5 -1 58.45 23.56 32.93 < 3 5 1 42.35 85.87 44.07 < -3 5 -1 37.73 37.74 32.93 < 4 5 1 88.56 76.49 52.69 < -4 5 -1 88.01 101.82 35.71 o 5 5 1 37.81 -24.82 55.72 < -5 5 -1 36.25 29.89 35.21 < -4 6 1 91.94 121.07 61.30 < 4 6 -1 90.79 44.83 40.02 < -3 6 1 163.03 158.05 51.93 o 3 6 -1 161.64 157.80 35.97 o -2 6 1 338.67 359.93 46.61 o 2 6 -1 335.99 371.83 32.67 o -1 6 1 445.27 400.20 42.81 o 1 6 -1 443.41 354.36 32.93 o 0 6 1 568.81 604.86 51.42 o 0 6 -1 568.20 563.83 35.21 o 1 6 1 443.88 417.68 42.55 o -1 6 -1 444.80 379.18 29.64 o 2 6 1 336.34 346.00 54.71 o -2 6 -1 338.33 314.34 33.43 o 3 6 1 161.78 165.91 54.20 o -3 6 -1 162.89 143.87 38.75 o 4 6 1 90.85 129.43 58.26 o -4 6 -1 91.87 64.84 39.77 < -2 7 1 6.68 35.71 57.75 < 2 7 -1 7.80 -13.68 39.77 < -1 7 1 2.23 46.86 45.34 < 1 7 -1 3.28 -3.04 36.22 < 0 7 1 2.31 20.01 56.74 < 0 7 -1 2.60 13.17 38.25 < 1 7 1 3.02 60.28 46.61 < -1 7 -1 2.50 10.64 39.26 < 2 7 1 7.64 -105.12 54.71 < -2 7 -1 6.84 -1.27 35.46 < 6 0 -2 445.08 427.81 65.60 o 5 0 -2 130.71 131.21 64.34 o -4 0 2 2661.82 2642.35 67.12 o 4 0 -2 2616.75 2882.48 72.95 o -3 0 2 1397.69 1331.82 60.28 o 3 0 -2 1402.67 1392.10 59.78 o -2 0 2 12031.70 12622.10 101.82 o 2 0 -2 11937.30 12813.10 101.57 o -1 0 2 6416.60 6642.86 79.53 o 1 0 -2 6402.15 6659.84 78.52 o 0 0 2 23818.40 25329.30 133.23 o 0 0 -2 23776.50 24982.80 130.19 o 1 0 2 6414.35 6386.79 74.72 o -1 0 -2 6404.40 6328.27 72.95 o 2 0 2 11961.00 12631.50 108.41 o -2 0 -2 12008.00 12958.50 112.97 o 3 0 2 1404.42 1337.89 63.83 o -3 0 -2 1395.94 1312.06 65.10 o 4 0 2 2622.41 2636.27 83.08 o -4 0 -2 2656.16 2562.57 82.83 o 6 1 -2 356.99 351.57 49.65 o -5 1 2 64.68 79.28 62.82 < 5 1 -2 82.30 71.43 34.45 o -4 1 2 1598.96 1693.77 64.08 o 4 1 -2 1570.97 1623.61 42.05 o -3 1 2 308.41 365.25 35.46 o 3 1 -2 334.33 330.55 34.19 o -2 1 2 4461.56 4482.27 48.13 o 2 1 -2 4427.68 4567.63 48.89 o -1 1 2 884.18 924.01 33.69 o 1 1 -2 891.68 927.05 34.19 o 0 1 2 6420.61 6456.44 56.48 o 0 1 -2 6408.42 6431.36 53.95 o 1 1 2 892.20 940.98 37.49 o -1 1 -2 883.66 952.89 36.73 o 2 1 2 4436.18 4469.61 52.43 o -2 1 -2 4453.05 4508.87 52.43 o 3 1 2 332.48 309.27 56.74 o -3 1 -2 310.25 356.38 37.74 o 4 1 2 1574.23 1591.95 66.87 o -4 1 -2 1595.70 1532.42 40.53 o 5 1 2 81.08 80.04 71.18 < -5 1 -2 65.89 101.06 67.63 < 7 2 -2 17.04 21.78 74.21 < -6 2 2 275.20 265.96 84.85 o 6 2 -2 266.87 312.06 44.58 o -5 2 2 125.50 162.61 63.07 o 5 2 -2 134.15 162.11 33.43 o -4 2 2 1545.93 1440.98 60.03 o 4 2 -2 1519.24 1444.28 31.41 o -3 2 2 1093.01 1066.87 53.44 o 3 2 -2 1093.21 1036.48 29.13 o -2 2 2 6545.66 6135.77 72.44 o 2 2 -2 6491.28 6249.75 49.90 o -1 2 2 4269.86 4171.99 56.99 o 1 2 -2 4257.21 4266.22 43.82 o 0 2 2 12087.90 11482.00 82.83 o 0 2 -2 12064.20 11751.30 61.04 o 1 2 2 4265.71 4134.00 56.99 o -1 2 -2 4261.35 4082.58 41.54 o 2 2 2 6504.94 6130.45 73.20 o -2 2 -2 6532.01 6004.57 50.41 o 3 2 2 1094.79 1083.84 60.03 o -3 2 -2 1091.42 1046.35 31.91 o 4 2 2 1522.56 1481.00 59.78 o -4 2 -2 1542.61 1487.08 36.47 o 5 2 2 133.65 166.16 60.03 o -5 2 -2 126.00 132.73 39.01 o 6 2 2 267.44 286.22 90.68 o -6 3 2 137.89 181.10 86.63 o 6 3 -2 134.22 131.21 39.26 o -5 3 2 73.19 61.30 62.06 < 5 3 -2 79.55 67.12 31.91 o -4 3 2 516.94 486.58 51.17 o 4 3 -2 509.50 495.19 30.90 o -3 3 2 204.97 201.12 49.39 o 3 3 -2 216.74 257.35 27.36 o -2 3 2 1092.48 950.61 52.43 o 2 3 -2 1086.17 1013.93 28.37 o -1 3 2 311.02 339.16 37.74 o 1 3 -2 318.97 325.99 25.08 o 0 3 2 1339.20 1265.20 41.29 o 0 3 -2 1337.45 1322.19 26.09 o 1 3 2 317.13 306.74 45.85 o -1 3 -2 312.86 343.97 24.82 o 2 3 2 1087.76 967.83 53.19 o -2 3 -2 1090.90 1001.52 27.36 o 3 3 2 215.59 228.47 50.41 o -3 3 -2 206.12 178.32 26.85 o 4 3 2 510.33 501.52 59.27 o -4 3 -2 516.11 472.39 33.18 o 5 3 2 79.12 130.45 59.52 o -5 3 -2 73.62 93.97 35.71 o 6 3 2 134.46 161.35 73.71 o -6 3 -2 137.65 134.50 56.48 o -6 4 2 75.37 111.70 78.52 < 6 4 -2 73.64 61.30 40.53 < -5 4 2 89.36 126.65 56.48 o 5 4 -2 90.56 82.57 33.69 o -4 4 2 396.07 329.53 52.69 o 4 4 -2 389.82 448.33 30.65 o -3 4 2 498.03 476.44 47.62 o 3 4 -2 495.37 502.28 26.60 o -2 4 2 1506.07 1456.69 51.17 o 2 4 -2 1492.85 1416.16 28.88 o -1 4 2 1504.14 1498.99 45.34 o 1 4 -2 1497.65 1482.27 27.36 o 0 4 2 2578.24 2544.58 48.63 o 0 4 -2 2572.58 2612.72 33.94 o 1 4 2 1500.91 1531.92 51.67 o -1 4 -2 1500.88 1466.31 26.60 o 2 4 2 1496.17 1477.97 50.91 o -2 4 -2 1502.75 1462.26 29.38 o 3 4 2 496.20 479.23 45.85 o -3 4 -2 497.20 478.22 27.36 o 4 4 2 390.59 373.86 52.43 o -4 4 -2 395.30 391.34 29.89 o 5 4 2 90.53 108.66 62.31 < -5 4 -2 89.40 74.97 34.95 o 6 4 2 73.75 57.50 72.19 < -6 4 -2 75.25 83.59 47.87 < -5 5 2 36.72 27.61 61.30 < 5 5 -2 37.75 8.61 33.69 < -4 5 2 89.02 33.43 55.47 < 4 5 -2 89.12 55.98 30.40 < -3 5 2 69.91 33.43 51.67 < 3 5 -2 73.03 61.04 24.82 o -2 5 2 119.92 135.01 46.86 o 2 5 -2 121.89 201.12 27.61 o -1 5 2 58.50 28.62 39.77 < 1 5 -2 61.94 111.70 32.67 o 0 5 2 106.47 186.93 46.61 o 0 5 -2 107.46 135.76 27.86 o 1 5 2 60.73 96.50 46.61 o -1 5 -2 59.72 75.23 33.69 o 2 5 2 121.40 124.87 49.39 o -2 5 -2 120.42 109.68 32.93 o 3 5 2 72.59 107.40 45.59 o -3 5 -2 70.35 100.05 27.61 o 4 5 2 89.08 55.47 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61.30 44.33 < 2 4 -5 90.47 124.62 30.14 o -1 4 5 89.41 119.05 52.43 o 1 4 -5 90.52 103.34 34.19 o 0 4 5 111.30 115.00 43.57 o 0 4 -5 112.00 72.44 29.89 o 1 4 5 89.70 78.27 49.39 < -1 4 -5 90.23 123.86 35.71 o 2 4 5 90.08 44.07 54.46 < -2 4 -5 90.37 89.41 27.86 o 3 4 5 57.74 153.50 57.50 o -3 4 -5 57.67 19.76 30.14 < 4 4 5 44.34 146.15 61.04 o -4 4 -5 44.45 30.40 34.45 < -2 5 5 37.04 133.74 52.94 o 2 5 -5 37.58 21.02 28.37 < -1 5 5 36.77 62.82 57.50 < 1 5 -5 37.55 86.88 30.65 o 0 5 5 41.53 39.77 48.63 < 0 5 -5 42.10 25.84 31.41 < 1 5 5 37.00 78.27 52.69 < -1 5 -5 37.32 64.59 29.38 o 2 5 5 37.26 -31.16 56.74 < -2 5 -5 37.36 52.18 33.43 < -4 0 6 117.83 108.16 58.51 < 4 0 -6 115.55 240.12 58.00 o -3 0 6 213.37 158.31 52.18 o 3 0 -6 209.77 116.01 52.69 o -2 0 6 457.75 528.37 53.19 o 2 0 -6 450.32 602.08 53.44 o -1 0 6 604.94 657.30 49.14 o 1 0 -6 597.03 547.11 44.07 o 0 0 6 782.53 943.52 50.91 o 0 0 -6 774.89 933.39 49.65 o 1 0 6 603.15 624.11 50.91 o -1 0 -6 598.83 545.09 48.38 o 2 0 6 454.78 568.39 48.13 o -2 0 -6 453.30 453.90 49.39 o 3 0 6 211.72 187.44 54.96 o -3 0 -6 211.42 106.13 54.20 < 4 0 6 116.48 163.12 58.26 o -4 0 -6 116.91 208.21 59.27 o -4 1 6 101.35 147.16 37.49 o 4 1 -6 99.51 102.33 40.27 o -3 1 6 177.14 172.49 38.25 o 3 1 -6 174.34 131.97 34.70 o -2 1 6 367.06 383.49 37.99 o 2 1 -6 361.15 310.28 36.73 o -1 1 6 474.13 345.49 32.42 o 1 1 -6 467.89 364.99 35.21 o 0 1 6 608.97 583.84 31.16 o 0 1 -6 602.85 544.58 29.89 o 1 1 6 472.74 379.69 32.67 o -1 1 -6 469.27 417.68 35.46 o 2 1 6 364.73 368.29 33.18 o -2 1 -6 363.48 338.40 32.93 o 3 1 6 175.89 168.95 37.49 o -3 1 -6 175.59 189.46 37.49 o 4 1 6 100.26 121.58 41.54 o -4 1 -6 100.60 116.01 42.05 o -4 2 6 78.07 99.54 41.29 o 4 2 -6 76.74 73.96 42.81 < -3 2 6 138.16 161.35 39.26 o 3 2 -6 136.07 132.22 39.77 o -2 2 6 274.51 288.75 35.97 o 2 2 -6 270.20 230.50 35.97 o -1 2 6 358.94 385.51 35.21 o 1 2 -6 354.33 388.30 35.97 o 0 2 6 450.39 577.76 31.91 o 0 2 -6 445.93 411.60 33.94 o 1 2 6 357.91 365.50 35.21 o -1 2 -6 355.36 297.11 33.94 o 2 2 6 272.81 236.83 32.67 o -2 2 -6 271.91 292.55 33.18 o 3 2 6 137.21 112.71 38.75 o -3 2 -6 137.01 175.79 39.77 o 4 2 6 77.28 44.83 61.80 < -4 2 -6 77.53 82.32 41.29 < -3 3 6 77.15 -44.83 57.50 < 3 3 -6 76.29 45.59 34.95 < -2 3 6 137.69 129.69 53.44 o 2 3 -6 135.84 136.27 33.18 o -1 3 6 173.29 167.68 54.71 o 1 3 -6 171.33 104.10 33.94 o 0 3 6 209.54 237.59 52.18 o 0 3 -6 207.59 225.18 31.91 o 1 3 6 172.88 122.34 46.35 o -1 3 -6 171.74 197.82 36.98 o 2 3 6 136.98 90.17 44.33 o -2 3 -6 136.54 140.32 37.74 o 3 3 6 76.79 52.94 54.46 < -3 3 -6 76.65 108.92 38.25 o -2 4 6 75.42 33.69 52.94 < 2 4 -6 74.53 57.75 36.98 < -1 4 6 96.19 175.03 46.61 o 1 4 -6 95.23 160.08 38.50 o 0 4 6 112.09 139.31 48.89 o 0 4 -6 111.17 100.81 37.23 o 1 4 6 95.99 22.29 56.74 < -1 4 -6 95.44 141.08 39.77 o 2 4 6 75.08 105.88 58.76 < -2 4 -6 74.87 5.83 41.54 < -2 0 7 11.38 45.09 52.94 < 2 0 -7 14.59 22.80 47.11 < -1 0 7 8.67 49.14 55.72 < 1 0 -7 12.91 71.68 57.24 < 0 0 7 9.74 41.54 51.67 < 0 0 -7 13.48 89.67 51.93 < 1 0 7 9.54 13.68 43.57 < -1 0 -7 12.04 16.97 43.57 < 2 0 7 12.44 10.64 54.20 < -2 0 -7 13.53 28.37 57.24 < -2 1 7 11.20 8.61 39.77 < 2 1 -7 14.10 -4.05 36.98 < -1 1 7 8.26 15.96 36.22 < 1 1 -7 12.07 37.49 39.26 < 0 1 7 9.13 33.43 35.46 < 0 1 -7 12.50 -0.76 35.71 < 1 1 7 9.04 3.80 35.97 < -1 1 -7 11.29 38.75 35.97 < 2 1 7 12.16 45.85 35.21 < -2 1 -7 13.14 15.70 38.25 < -2 2 7 14.48 12.66 39.01 < 2 2 -7 16.32 58.51 37.49 < -1 2 7 11.23 -21.28 38.50 < 1 2 -7 13.66 3.80 40.02 < 0 2 7 11.84 -14.44 38.50 < 0 2 -7 13.99 18.24 39.51 < 1 2 7 11.72 39.51 37.23 < -1 2 -7 13.17 3.80 32.17 < 2 2 7 15.07 17.22 40.02 < -2 2 -7 15.72 -18.24 42.30 < 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 0.34(7) 1 0 0 0 1 0 0 0 1 2 0.48(3) 0 0 -1 0 -1 0 -1 0 0 3 0.18(6) -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 1.4 0.001