#------------------------------------------------------------------------------ #$Date: 2019-11-25 23:52:40 +0200 (Mon, 25 Nov 2019) $ #$Revision: 242099 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132057.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_4132057 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)0.71(H3NCH2CH2NH3)0.29(Pb)0.797(I)2.884 _chemical_formula_sum 'C H6 I3 N Pb0.847' _chemical_formula_weight 588.3 _chemical_name_common '29% 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 6.3361(17) _cell_length_b 6.3361(17) _cell_length_c 6.329(2) _cell_measurement_reflns_used 1340 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.36 _cell_measurement_theta_min 3.10 _cell_volume 254.09(13) _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 'IPDS Stoe' _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 0.0731 _diffrn_reflns_av_unetI/netI 0.0442 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2493 _diffrn_reflns_theta_full 29.08 _diffrn_reflns_theta_max 29.08 _diffrn_reflns_theta_min 3.22 _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 23.107 _exptl_absorpt_correction_T_max 0.7512 _exptl_absorpt_correction_T_min 0.6608 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details X-Shape _exptl_crystal_colour black _exptl_crystal_density_diffrn 3.8444 _exptl_crystal_description 'black octahedron' _exptl_crystal_F_000 247 _exptl_crystal_size_max 0.0097 _exptl_crystal_size_mid 0.0071 _exptl_crystal_size_min 0.0063 _refine_diff_density_max 0.78 _refine_diff_density_min -0.76 _refine_ls_abs_structure_details ' 209 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.44(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 2.12 _refine_ls_goodness_of_fit_ref 1.75 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 26 _refine_ls_number_parameters 16 _refine_ls_number_reflns 455 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0574 _refine_ls_R_factor_gt 0.0461 _refine_ls_shift/su_max 0.0416 _refine_ls_shift/su_mean 0.0053 _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 0.1022 _refine_ls_wR_factor_ref 0.1031 _reflns_number_gt 308 _reflns_number_total 455 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ja8b01034_si_004.cif _cod_data_source_block 29%_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 Pb0.847' _cod_database_code 4132057 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 0.0282(7) Uani 0.0489(5) 1 0.847(8) d I1 I 0 0.5 0.0456(17) Uani 0.1390(18) 2 1 d I2 I 0 0 0.532(2) Uani 0.1451(15) 1 1 d N1 N 0.5 0.5 0.724(10) Uiso 0.18(2) 1 1 d C1 C 0.5 0.5 0.487(10) Uiso 0.18(2) 1 1 d H1c1 H 0.422742 0.620153 0.436898 Uiso 0.2191 8 0.125 d H2c1 H 0.642684 0.506831 0.436898 Uiso 0.2191 8 0.125 d H3c1 H 0.434574 0.373016 0.436898 Uiso 0.2191 8 0.125 d H1n1 H 0.378318 0.544185 0.770267 Uiso 0.2191 8 0.125 d H2n1 H 0.522576 0.372528 0.770267 Uiso 0.2191 8 0.125 d H3n1 H 0.599106 0.583287 0.770267 Uiso 0.2191 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 0.0499(8) 0.0499(8) 0.0469(10) 0 0 0 I1 I 0.193(3) 0.0380(15) 0.186(4) 0 0 0 I2 I 0.200(3) 0.200(3) 0.0361(18) 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 4 2 30 0.0073 2 8 -30 0.0067 1 30 -9 0.0097 4 -30 2 0.0089 30 -1 -3 0.0071 -30 2 3 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_545 . 176.0(3) I1 Pb1 I1 1_545 3_555 89.930(11) I1 Pb1 I1 1_545 3_655 89.930(11) I1 Pb1 I2 1_545 1_554 92.0(2) I1 Pb1 I2 1_545 . 88.0(2) I1 Pb1 I1 . 3_555 89.930(11) I1 Pb1 I1 . 3_655 89.930(11) I1 Pb1 I2 . 1_554 92.0(2) I1 Pb1 I2 . . 88.0(2) I1 Pb1 I1 3_555 3_655 176.0(3) I1 Pb1 I2 3_555 1_554 92.0(2) I1 Pb1 I2 3_555 . 88.0(2) I1 Pb1 I2 3_655 1_554 92.0(2) I1 Pb1 I2 3_655 . 88.0(2) I2 Pb1 I2 1_554 . 180.0(5) Pb1 I1 Pb1 . 1_565 176.0(4) Pb1 I1 N1 . 1_454 88.92(12) Pb1 I1 N1 . 1_554 88.92(12) Pb1 I1 N1 1_565 1_454 88.92(12) Pb1 I1 N1 1_565 1_554 88.92(12) N1 I1 N1 1_454 1_554 114.6(12) Pb1 I2 Pb1 . 1_556 180.0(5) I1 N1 I1 1_556 1_656 114.6(16) I1 N1 I1 1_556 3_656 73.0(8) I1 N1 I1 1_556 3_666 73.0(8) I1 N1 C1 1_556 . 122.7(8) I1 N1 H1n1 1_556 . 22.2 I1 N1 H1n1 1_556 2_665 124.46 I1 N1 H1n1 1_556 3_655 63.2 I1 N1 H1n1 1_556 4_565 95.21 I1 N1 H1n1 1_556 5_565 22.2 I1 N1 H1n1 1_556 6_655 124.46 I1 N1 H1n1 1_556 7_665 63.2 I1 N1 H1n1 1_556 8_555 95.21 I1 N1 H2n1 1_556 . 87.61 I1 N1 H2n1 1_556 2_665 71.43 I1 N1 H2n1 1_556 3_655 126.96 I1 N1 H2n1 1_556 4_565 15.98 I1 N1 H2n1 1_556 5_565 87.61 I1 N1 H2n1 1_556 6_655 71.43 I1 N1 H2n1 1_556 7_665 126.96 I1 N1 H2n1 1_556 8_555 15.98 I1 N1 H3n1 1_556 . 115.3 I1 N1 H3n1 1_556 2_665 38.05 I1 N1 H3n1 1_556 3_655 46.33 I1 N1 H3n1 1_556 4_565 109.3 I1 N1 H3n1 1_556 5_565 115.3 I1 N1 H3n1 1_556 6_655 38.05 I1 N1 H3n1 1_556 7_665 46.33 I1 N1 H3n1 1_556 8_555 109.3 I1 N1 I1 1_656 3_656 73.0(8) I1 N1 I1 1_656 3_666 73.0(8) I1 N1 C1 1_656 . 122.7(8) I1 N1 H1n1 1_656 . 124.46 I1 N1 H1n1 1_656 2_665 22.2 I1 N1 H1n1 1_656 3_655 95.21 I1 N1 H1n1 1_656 4_565 63.2 I1 N1 H1n1 1_656 5_565 124.46 I1 N1 H1n1 1_656 6_655 22.2 I1 N1 H1n1 1_656 7_665 95.21 I1 N1 H1n1 1_656 8_555 63.2 I1 N1 H2n1 1_656 . 71.43 I1 N1 H2n1 1_656 2_665 87.61 I1 N1 H2n1 1_656 3_655 15.98 I1 N1 H2n1 1_656 4_565 126.96 I1 N1 H2n1 1_656 5_565 71.43 I1 N1 H2n1 1_656 6_655 87.61 I1 N1 H2n1 1_656 7_665 15.98 I1 N1 H2n1 1_656 8_555 126.96 I1 N1 H3n1 1_656 . 38.05 I1 N1 H3n1 1_656 2_665 115.3 I1 N1 H3n1 1_656 3_655 109.3 I1 N1 H3n1 1_656 4_565 46.33 I1 N1 H3n1 1_656 5_565 38.05 I1 N1 H3n1 1_656 6_655 115.3 I1 N1 H3n1 1_656 7_665 109.3 I1 N1 H3n1 1_656 8_555 46.33 I1 N1 I1 3_656 3_666 114.6(16) I1 N1 C1 3_656 . 122.7(8) I1 N1 H1n1 3_656 . 95.21 I1 N1 H1n1 3_656 2_665 63.2 I1 N1 H1n1 3_656 3_655 22.2 I1 N1 H1n1 3_656 4_565 124.46 I1 N1 H1n1 3_656 5_565 63.2 I1 N1 H1n1 3_656 6_655 95.21 I1 N1 H1n1 3_656 7_665 124.46 I1 N1 H1n1 3_656 8_555 22.2 I1 N1 H2n1 3_656 . 15.98 I1 N1 H2n1 3_656 2_665 126.96 I1 N1 H2n1 3_656 3_655 87.61 I1 N1 H2n1 3_656 4_565 71.43 I1 N1 H2n1 3_656 5_565 126.96 I1 N1 H2n1 3_656 6_655 15.98 I1 N1 H2n1 3_656 7_665 71.43 I1 N1 H2n1 3_656 8_555 87.61 I1 N1 H3n1 3_656 . 109.3 I1 N1 H3n1 3_656 2_665 46.33 I1 N1 H3n1 3_656 3_655 115.3 I1 N1 H3n1 3_656 4_565 38.05 I1 N1 H3n1 3_656 5_565 46.33 I1 N1 H3n1 3_656 6_655 109.3 I1 N1 H3n1 3_656 7_665 38.05 I1 N1 H3n1 3_656 8_555 115.3 I1 N1 C1 3_666 . 122.7(8) I1 N1 H1n1 3_666 . 63.2 I1 N1 H1n1 3_666 2_665 95.21 I1 N1 H1n1 3_666 3_655 124.46 I1 N1 H1n1 3_666 4_565 22.2 I1 N1 H1n1 3_666 5_565 95.21 I1 N1 H1n1 3_666 6_655 63.2 I1 N1 H1n1 3_666 7_665 22.2 I1 N1 H1n1 3_666 8_555 124.46 I1 N1 H2n1 3_666 . 126.96 I1 N1 H2n1 3_666 2_665 15.98 I1 N1 H2n1 3_666 3_655 71.43 I1 N1 H2n1 3_666 4_565 87.61 I1 N1 H2n1 3_666 5_565 15.98 I1 N1 H2n1 3_666 6_655 126.96 I1 N1 H2n1 3_666 7_665 87.61 I1 N1 H2n1 3_666 8_555 71.43 I1 N1 H3n1 3_666 . 46.33 I1 N1 H3n1 3_666 2_665 109.3 I1 N1 H3n1 3_666 3_655 38.05 I1 N1 H3n1 3_666 4_565 115.3 I1 N1 H3n1 3_666 5_565 109.3 I1 N1 H3n1 3_666 6_655 46.33 I1 N1 H3n1 3_666 7_665 115.3 I1 N1 H3n1 3_666 8_555 38.05 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 37.54 H1n1 N1 H1n1 . 6_655 124.8 H1n1 N1 H1n1 . 7_665 47.04 H1n1 N1 H1n1 . 8_555 117.34 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 74.68 H1n1 N1 H2n1 . 6_655 92.4 H1n1 N1 H2n1 . 7_665 139.86 H1n1 N1 H2n1 . 8_555 9.35 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_565 136.36 H1n1 N1 H3n1 . 6_655 18.93 H1n1 N1 H3n1 . 7_665 65.39 H1n1 N1 H3n1 . 8_555 101.2 H1n1 N1 H1n1 2_665 3_655 83.62 H1n1 N1 H1n1 2_665 4_565 83.62 H1n1 N1 H1n1 2_665 5_565 124.8 H1n1 N1 H1n1 2_665 6_655 37.54 H1n1 N1 H1n1 2_665 7_665 117.34 H1n1 N1 H1n1 2_665 8_555 47.04 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 92.4 H1n1 N1 H2n1 2_665 6_655 74.68 H1n1 N1 H2n1 2_665 7_665 9.35 H1n1 N1 H2n1 2_665 8_555 139.86 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 18.93 H1n1 N1 H3n1 2_665 6_655 136.36 H1n1 N1 H3n1 2_665 7_665 101.2 H1n1 N1 H3n1 2_665 8_555 65.39 H1n1 N1 H1n1 3_655 4_565 141.06 H1n1 N1 H1n1 3_655 5_565 47.04 H1n1 N1 H1n1 3_655 6_655 117.34 H1n1 N1 H1n1 3_655 7_665 124.8 H1n1 N1 H1n1 3_655 8_555 37.54 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_565 139.86 H1n1 N1 H2n1 3_655 6_655 9.35 H1n1 N1 H2n1 3_655 7_665 92.4 H1n1 N1 H2n1 3_655 8_555 74.68 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 65.39 H1n1 N1 H3n1 3_655 6_655 101.2 H1n1 N1 H3n1 3_655 7_665 18.93 H1n1 N1 H3n1 3_655 8_555 136.36 H1n1 N1 H1n1 4_565 5_565 117.34 H1n1 N1 H1n1 4_565 6_655 47.04 H1n1 N1 H1n1 4_565 7_665 37.54 H1n1 N1 H1n1 4_565 8_555 124.8 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 9.35 H1n1 N1 H2n1 4_565 6_655 139.86 H1n1 N1 H2n1 4_565 7_665 74.68 H1n1 N1 H2n1 4_565 8_555 92.4 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_565 101.2 H1n1 N1 H3n1 4_565 6_655 65.39 H1n1 N1 H3n1 4_565 7_665 136.36 H1n1 N1 H3n1 4_565 8_555 18.93 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 . 74.68 H1n1 N1 H2n1 5_565 2_665 92.4 H1n1 N1 H2n1 5_565 3_655 139.86 H1n1 N1 H2n1 5_565 4_565 9.35 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 . 136.36 H1n1 N1 H3n1 5_565 2_665 18.93 H1n1 N1 H3n1 5_565 3_655 65.39 H1n1 N1 H3n1 5_565 4_565 101.2 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 . 92.4 H1n1 N1 H2n1 6_655 2_665 74.68 H1n1 N1 H2n1 6_655 3_655 9.35 H1n1 N1 H2n1 6_655 4_565 139.86 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 . 18.93 H1n1 N1 H3n1 6_655 2_665 136.36 H1n1 N1 H3n1 6_655 3_655 101.2 H1n1 N1 H3n1 6_655 4_565 65.39 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 . 139.86 H1n1 N1 H2n1 7_665 2_665 9.35 H1n1 N1 H2n1 7_665 3_655 92.4 H1n1 N1 H2n1 7_665 4_565 74.68 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 . 65.39 H1n1 N1 H3n1 7_665 2_665 101.2 H1n1 N1 H3n1 7_665 3_655 18.93 H1n1 N1 H3n1 7_665 4_565 136.36 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 . 9.35 H1n1 N1 H2n1 8_555 2_665 139.86 H1n1 N1 H2n1 8_555 3_655 74.68 H1n1 N1 H2n1 8_555 4_565 92.4 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 . 101.2 H1n1 N1 H3n1 8_555 2_665 65.39 H1n1 N1 H3n1 8_555 3_655 136.36 H1n1 N1 H3n1 8_555 4_565 18.93 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_565 136.36 H2n1 N1 H2n1 . 6_655 18.93 H2n1 N1 H2n1 . 7_665 65.39 H2n1 N1 H2n1 . 8_555 101.2 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 37.54 H2n1 N1 H3n1 . 6_655 124.8 H2n1 N1 H3n1 . 7_665 47.04 H2n1 N1 H3n1 . 8_555 117.34 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 18.93 H2n1 N1 H2n1 2_665 6_655 136.36 H2n1 N1 H2n1 2_665 7_665 101.2 H2n1 N1 H2n1 2_665 8_555 65.39 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_565 124.8 H2n1 N1 H3n1 2_665 6_655 37.54 H2n1 N1 H3n1 2_665 7_665 117.34 H2n1 N1 H3n1 2_665 8_555 47.04 H2n1 N1 H2n1 3_655 4_565 141.06 H2n1 N1 H2n1 3_655 5_565 65.39 H2n1 N1 H2n1 3_655 6_655 101.2 H2n1 N1 H2n1 3_655 7_665 18.93 H2n1 N1 H2n1 3_655 8_555 136.36 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 47.04 H2n1 N1 H3n1 3_655 6_655 117.34 H2n1 N1 H3n1 3_655 7_665 124.8 H2n1 N1 H3n1 3_655 8_555 37.54 H2n1 N1 H2n1 4_565 5_565 101.2 H2n1 N1 H2n1 4_565 6_655 65.39 H2n1 N1 H2n1 4_565 7_665 136.36 H2n1 N1 H2n1 4_565 8_555 18.93 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_565 117.34 H2n1 N1 H3n1 4_565 6_655 47.04 H2n1 N1 H3n1 4_565 7_665 37.54 H2n1 N1 H3n1 4_565 8_555 124.8 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 . 37.54 H2n1 N1 H3n1 5_565 2_665 124.8 H2n1 N1 H3n1 5_565 3_655 47.04 H2n1 N1 H3n1 5_565 4_565 117.34 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 . 124.8 H2n1 N1 H3n1 6_655 2_665 37.54 H2n1 N1 H3n1 6_655 3_655 117.34 H2n1 N1 H3n1 6_655 4_565 47.04 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 . 47.04 H2n1 N1 H3n1 7_665 2_665 117.34 H2n1 N1 H3n1 7_665 3_655 124.8 H2n1 N1 H3n1 7_665 4_565 37.54 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 . 117.34 H2n1 N1 H3n1 8_555 2_665 47.04 H2n1 N1 H3n1 8_555 3_655 37.54 H2n1 N1 H3n1 8_555 4_565 124.8 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 74.68 H3n1 N1 H3n1 . 6_655 92.4 H3n1 N1 H3n1 . 7_665 139.86 H3n1 N1 H3n1 . 8_555 9.35 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 92.4 H3n1 N1 H3n1 2_665 6_655 74.68 H3n1 N1 H3n1 2_665 7_665 9.35 H3n1 N1 H3n1 2_665 8_555 139.86 H3n1 N1 H3n1 3_655 4_565 141.06 H3n1 N1 H3n1 3_655 5_565 139.86 H3n1 N1 H3n1 3_655 6_655 9.35 H3n1 N1 H3n1 3_655 7_665 92.4 H3n1 N1 H3n1 3_655 8_555 74.68 H3n1 N1 H3n1 4_565 5_565 9.35 H3n1 N1 H3n1 4_565 6_655 139.86 H3n1 N1 H3n1 4_565 7_665 74.68 H3n1 N1 H3n1 4_565 8_555 92.4 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 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_665 141.06 H1c1 C1 H1c1 . 3_655 83.62 H1c1 C1 H1c1 . 4_565 83.62 H1c1 C1 H1c1 . 5_565 104.94 H1c1 C1 H1c1 . 6_655 61.32 H1c1 C1 H1c1 . 7_665 23.1 H1c1 C1 H1c1 . 8_555 134.24 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_565 113.88 H1c1 C1 H2c1 . 6_655 51.17 H1c1 C1 H2c1 . 7_665 127.79 H1c1 C1 H2c1 . 8_555 33.39 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 5.17 H1c1 C1 H3c1 . 6_655 140.69 H1c1 C1 H3c1 . 7_665 88.5 H1c1 C1 H3c1 . 8_555 78.7 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 61.32 H1c1 C1 H1c1 2_665 6_655 104.94 H1c1 C1 H1c1 2_665 7_665 134.24 H1c1 C1 H1c1 2_665 8_555 23.1 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 51.17 H1c1 C1 H2c1 2_665 6_655 113.88 H1c1 C1 H2c1 2_665 7_665 33.39 H1c1 C1 H2c1 2_665 8_555 127.79 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_565 140.69 H1c1 C1 H3c1 2_665 6_655 5.17 H1c1 C1 H3c1 2_665 7_665 78.7 H1c1 C1 H3c1 2_665 8_555 88.5 H1c1 C1 H1c1 3_655 4_565 141.06 H1c1 C1 H1c1 3_655 5_565 23.1 H1c1 C1 H1c1 3_655 6_655 134.24 H1c1 C1 H1c1 3_655 7_665 61.32 H1c1 C1 H1c1 3_655 8_555 104.94 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_565 127.79 H1c1 C1 H2c1 3_655 6_655 33.39 H1c1 C1 H2c1 3_655 7_665 51.17 H1c1 C1 H2c1 3_655 8_555 113.88 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 88.5 H1c1 C1 H3c1 3_655 6_655 78.7 H1c1 C1 H3c1 3_655 7_665 140.69 H1c1 C1 H3c1 3_655 8_555 5.17 H1c1 C1 H1c1 4_565 5_565 134.24 H1c1 C1 H1c1 4_565 6_655 23.1 H1c1 C1 H1c1 4_565 7_665 104.94 H1c1 C1 H1c1 4_565 8_555 61.32 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 33.39 H1c1 C1 H2c1 4_565 6_655 127.79 H1c1 C1 H2c1 4_565 7_665 113.88 H1c1 C1 H2c1 4_565 8_555 51.17 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 78.7 H1c1 C1 H3c1 4_565 6_655 88.5 H1c1 C1 H3c1 4_565 7_665 5.17 H1c1 C1 H3c1 4_565 8_555 140.69 H1c1 C1 H1c1 5_565 6_655 141.06 H1c1 C1 H1c1 5_565 7_665 83.62 H1c1 C1 H1c1 5_565 8_555 83.62 H1c1 C1 H2c1 5_565 . 113.88 H1c1 C1 H2c1 5_565 2_665 51.17 H1c1 C1 H2c1 5_565 3_655 127.79 H1c1 C1 H2c1 5_565 4_565 33.39 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 . 5.17 H1c1 C1 H3c1 5_565 2_665 140.69 H1c1 C1 H3c1 5_565 3_655 88.5 H1c1 C1 H3c1 5_565 4_565 78.7 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 . 51.17 H1c1 C1 H2c1 6_655 2_665 113.88 H1c1 C1 H2c1 6_655 3_655 33.39 H1c1 C1 H2c1 6_655 4_565 127.79 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 . 140.69 H1c1 C1 H3c1 6_655 2_665 5.17 H1c1 C1 H3c1 6_655 3_655 78.7 H1c1 C1 H3c1 6_655 4_565 88.5 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_555 141.06 H1c1 C1 H2c1 7_665 . 127.79 H1c1 C1 H2c1 7_665 2_665 33.39 H1c1 C1 H2c1 7_665 3_655 51.17 H1c1 C1 H2c1 7_665 4_565 113.88 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 . 88.5 H1c1 C1 H3c1 7_665 2_665 78.7 H1c1 C1 H3c1 7_665 3_655 140.69 H1c1 C1 H3c1 7_665 4_565 5.17 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 . 33.39 H1c1 C1 H2c1 8_555 2_665 127.79 H1c1 C1 H2c1 8_555 3_655 113.88 H1c1 C1 H2c1 8_555 4_565 51.17 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 . 78.7 H1c1 C1 H3c1 8_555 2_665 88.5 H1c1 C1 H3c1 8_555 3_655 5.17 H1c1 C1 H3c1 8_555 4_565 140.69 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_665 141.06 H2c1 C1 H2c1 . 3_655 83.62 H2c1 C1 H2c1 . 4_565 83.62 H2c1 C1 H2c1 . 5_565 5.17 H2c1 C1 H2c1 . 6_655 140.69 H2c1 C1 H2c1 . 7_665 88.5 H2c1 C1 H2c1 . 8_555 78.7 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_565 104.94 H2c1 C1 H3c1 . 6_655 61.32 H2c1 C1 H3c1 . 7_665 23.1 H2c1 C1 H3c1 . 8_555 134.24 H2c1 C1 H2c1 2_665 3_655 83.62 H2c1 C1 H2c1 2_665 4_565 83.62 H2c1 C1 H2c1 2_665 5_565 140.69 H2c1 C1 H2c1 2_665 6_655 5.17 H2c1 C1 H2c1 2_665 7_665 78.7 H2c1 C1 H2c1 2_665 8_555 88.5 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 61.32 H2c1 C1 H3c1 2_665 6_655 104.94 H2c1 C1 H3c1 2_665 7_665 134.24 H2c1 C1 H3c1 2_665 8_555 23.1 H2c1 C1 H2c1 3_655 4_565 141.06 H2c1 C1 H2c1 3_655 5_565 88.5 H2c1 C1 H2c1 3_655 6_655 78.7 H2c1 C1 H2c1 3_655 7_665 140.69 H2c1 C1 H2c1 3_655 8_555 5.17 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 23.1 H2c1 C1 H3c1 3_655 6_655 134.24 H2c1 C1 H3c1 3_655 7_665 61.32 H2c1 C1 H3c1 3_655 8_555 104.94 H2c1 C1 H2c1 4_565 5_565 78.7 H2c1 C1 H2c1 4_565 6_655 88.5 H2c1 C1 H2c1 4_565 7_665 5.17 H2c1 C1 H2c1 4_565 8_555 140.69 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_565 134.24 H2c1 C1 H3c1 4_565 6_655 23.1 H2c1 C1 H3c1 4_565 7_665 104.94 H2c1 C1 H3c1 4_565 8_555 61.32 H2c1 C1 H2c1 5_565 6_655 141.06 H2c1 C1 H2c1 5_565 7_665 83.62 H2c1 C1 H2c1 5_565 8_555 83.62 H2c1 C1 H3c1 5_565 . 104.94 H2c1 C1 H3c1 5_565 2_665 61.32 H2c1 C1 H3c1 5_565 3_655 23.1 H2c1 C1 H3c1 5_565 4_565 134.24 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 . 61.32 H2c1 C1 H3c1 6_655 2_665 104.94 H2c1 C1 H3c1 6_655 3_655 134.24 H2c1 C1 H3c1 6_655 4_565 23.1 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_555 141.06 H2c1 C1 H3c1 7_665 . 23.1 H2c1 C1 H3c1 7_665 2_665 134.24 H2c1 C1 H3c1 7_665 3_655 61.32 H2c1 C1 H3c1 7_665 4_565 104.94 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 . 134.24 H2c1 C1 H3c1 8_555 2_665 23.1 H2c1 C1 H3c1 8_555 3_655 104.94 H2c1 C1 H3c1 8_555 4_565 61.32 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_665 141.06 H3c1 C1 H3c1 . 3_655 83.62 H3c1 C1 H3c1 . 4_565 83.62 H3c1 C1 H3c1 . 5_565 113.88 H3c1 C1 H3c1 . 6_655 51.17 H3c1 C1 H3c1 . 7_665 127.79 H3c1 C1 H3c1 . 8_555 33.39 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 51.17 H3c1 C1 H3c1 2_665 6_655 113.88 H3c1 C1 H3c1 2_665 7_665 33.39 H3c1 C1 H3c1 2_665 8_555 127.79 H3c1 C1 H3c1 3_655 4_565 141.06 H3c1 C1 H3c1 3_655 5_565 127.79 H3c1 C1 H3c1 3_655 6_655 33.39 H3c1 C1 H3c1 3_655 7_665 51.17 H3c1 C1 H3c1 3_655 8_555 113.88 H3c1 C1 H3c1 4_565 5_565 33.39 H3c1 C1 H3c1 4_565 6_655 127.79 H3c1 C1 H3c1 4_565 7_665 113.88 H3c1 C1 H3c1 4_565 8_555 51.17 H3c1 C1 H3c1 5_565 6_655 141.06 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_555 141.06 C1 H1c1 H1c1 . 6_655 59.34 C1 H1c1 H1c1 . 7_665 78.45 C1 H1c1 H2c1 . 2_665 61.87 C1 H1c1 H2c1 . 3_655 75.88 C1 H1c1 H2c1 . 6_655 64.42 C1 H1c1 H2c1 . 8_555 73.3 C1 H1c1 H3c1 . 2_665 61.87 C1 H1c1 H3c1 . 4_565 75.88 C1 H1c1 H3c1 . 5_565 87.42 H1c1 H1c1 H1c1 6_655 7_665 135 H1c1 H1c1 H2c1 6_655 2_665 117.26 H1c1 H1c1 H2c1 6_655 3_655 17.74 H1c1 H1c1 H2c1 6_655 6_655 120 H1c1 H1c1 H2c1 6_655 8_555 15 H1c1 H1c1 H3c1 6_655 2_665 2.74 H1c1 H1c1 H3c1 6_655 4_565 132.26 H1c1 H1c1 H3c1 6_655 5_565 30 H1c1 H1c1 H2c1 7_665 2_665 17.74 H1c1 H1c1 H2c1 7_665 3_655 152.74 H1c1 H1c1 H2c1 7_665 6_655 15 H1c1 H1c1 H2c1 7_665 8_555 150 H1c1 H1c1 H3c1 7_665 2_665 137.74 H1c1 H1c1 H3c1 7_665 4_565 2.74 H1c1 H1c1 H3c1 7_665 5_565 165 H2c1 H1c1 H2c1 2_665 3_655 135 H2c1 H1c1 H2c1 2_665 6_655 2.74 H2c1 H1c1 H2c1 2_665 8_555 132.26 H2c1 H1c1 H3c1 2_665 2_665 120 H2c1 H1c1 H3c1 2_665 4_565 15 H2c1 H1c1 H3c1 2_665 5_565 147.26 H2c1 H1c1 H2c1 3_655 6_655 137.74 H2c1 H1c1 H2c1 3_655 8_555 2.74 H2c1 H1c1 H3c1 3_655 2_665 15 H2c1 H1c1 H3c1 3_655 4_565 150 H2c1 H1c1 H3c1 3_655 5_565 12.26 H2c1 H1c1 H2c1 6_655 8_555 135 H2c1 H1c1 H3c1 6_655 2_665 122.74 H2c1 H1c1 H3c1 6_655 4_565 12.26 H2c1 H1c1 H3c1 6_655 5_565 150 H2c1 H1c1 H3c1 8_555 2_665 12.26 H2c1 H1c1 H3c1 8_555 4_565 147.26 H2c1 H1c1 H3c1 8_555 5_565 15 H3c1 H1c1 H3c1 2_665 4_565 135 H3c1 H1c1 H3c1 2_665 5_565 27.26 H3c1 H1c1 H3c1 4_565 5_565 162.26 C1 H2c1 H1c1 . 2_665 61.87 C1 H2c1 H1c1 . 4_565 75.88 C1 H2c1 H1c1 . 6_655 64.42 C1 H2c1 H1c1 . 8_555 73.3 C1 H2c1 H2c1 . 5_565 87.42 C1 H2c1 H3c1 . 2_665 61.87 C1 H2c1 H3c1 . 3_655 75.88 C1 H2c1 H3c1 . 6_655 59.34 C1 H2c1 H3c1 . 7_665 78.45 H1c1 H2c1 H1c1 2_665 4_565 135 H1c1 H2c1 H1c1 2_665 6_655 122.74 H1c1 H2c1 H1c1 2_665 8_555 12.26 H1c1 H2c1 H2c1 2_665 5_565 27.26 H1c1 H2c1 H3c1 2_665 2_665 120 H1c1 H2c1 H3c1 2_665 3_655 15 H1c1 H2c1 H3c1 2_665 6_655 2.74 H1c1 H2c1 H3c1 2_665 7_665 137.74 H1c1 H2c1 H1c1 4_565 6_655 12.26 H1c1 H2c1 H1c1 4_565 8_555 147.26 H1c1 H2c1 H2c1 4_565 5_565 162.26 H1c1 H2c1 H3c1 4_565 2_665 15 H1c1 H2c1 H3c1 4_565 3_655 150 H1c1 H2c1 H3c1 4_565 6_655 132.26 H1c1 H2c1 H3c1 4_565 7_665 2.74 H1c1 H2c1 H1c1 6_655 8_555 135 H1c1 H2c1 H2c1 6_655 5_565 150 H1c1 H2c1 H3c1 6_655 2_665 2.74 H1c1 H2c1 H3c1 6_655 3_655 137.74 H1c1 H2c1 H3c1 6_655 6_655 120 H1c1 H2c1 H3c1 6_655 7_665 15 H1c1 H2c1 H2c1 8_555 5_565 15 H1c1 H2c1 H3c1 8_555 2_665 132.26 H1c1 H2c1 H3c1 8_555 3_655 2.74 H1c1 H2c1 H3c1 8_555 6_655 15 H1c1 H2c1 H3c1 8_555 7_665 150 H2c1 H2c1 H3c1 5_565 2_665 147.26 H2c1 H2c1 H3c1 5_565 3_655 12.26 H2c1 H2c1 H3c1 5_565 6_655 30 H2c1 H2c1 H3c1 5_565 7_665 165 H3c1 H2c1 H3c1 2_665 3_655 135 H3c1 H2c1 H3c1 2_665 6_655 117.26 H3c1 H2c1 H3c1 2_665 7_665 17.74 H3c1 H2c1 H3c1 3_655 6_655 17.74 H3c1 H2c1 H3c1 3_655 7_665 152.74 H3c1 H2c1 H3c1 6_655 7_665 135 C1 H3c1 H1c1 . 2_665 61.87 C1 H3c1 H1c1 . 3_655 75.88 C1 H3c1 H1c1 . 5_565 87.42 C1 H3c1 H2c1 . 2_665 61.87 C1 H3c1 H2c1 . 4_565 75.88 C1 H3c1 H2c1 . 6_655 59.34 C1 H3c1 H2c1 . 7_665 78.45 C1 H3c1 H3c1 . 6_655 64.42 C1 H3c1 H3c1 . 8_555 73.3 H1c1 H3c1 H1c1 2_665 3_655 135 H1c1 H3c1 H1c1 2_665 5_565 147.26 H1c1 H3c1 H2c1 2_665 2_665 120 H1c1 H3c1 H2c1 2_665 4_565 15 H1c1 H3c1 H2c1 2_665 6_655 117.26 H1c1 H3c1 H2c1 2_665 7_665 17.74 H1c1 H3c1 H3c1 2_665 6_655 2.74 H1c1 H3c1 H3c1 2_665 8_555 132.26 H1c1 H3c1 H1c1 3_655 5_565 12.26 H1c1 H3c1 H2c1 3_655 2_665 15 H1c1 H3c1 H2c1 3_655 4_565 150 H1c1 H3c1 H2c1 3_655 6_655 17.74 H1c1 H3c1 H2c1 3_655 7_665 152.74 H1c1 H3c1 H3c1 3_655 6_655 137.74 H1c1 H3c1 H3c1 3_655 8_555 2.74 H1c1 H3c1 H2c1 5_565 2_665 27.26 H1c1 H3c1 H2c1 5_565 4_565 162.26 H1c1 H3c1 H2c1 5_565 6_655 30 H1c1 H3c1 H2c1 5_565 7_665 165 H1c1 H3c1 H3c1 5_565 6_655 150 H1c1 H3c1 H3c1 5_565 8_555 15 H2c1 H3c1 H2c1 2_665 4_565 135 H2c1 H3c1 H2c1 2_665 6_655 2.74 H2c1 H3c1 H2c1 2_665 7_665 137.74 H2c1 H3c1 H3c1 2_665 6_655 122.74 H2c1 H3c1 H3c1 2_665 8_555 12.26 H2c1 H3c1 H2c1 4_565 6_655 132.26 H2c1 H3c1 H2c1 4_565 7_665 2.74 H2c1 H3c1 H3c1 4_565 6_655 12.26 H2c1 H3c1 H3c1 4_565 8_555 147.26 H2c1 H3c1 H2c1 6_655 7_665 135 H2c1 H3c1 H3c1 6_655 6_655 120 H2c1 H3c1 H3c1 6_655 8_555 15 H2c1 H3c1 H3c1 7_665 6_655 15 H2c1 H3c1 H3c1 7_665 8_555 150 H3c1 H3c1 H3c1 6_655 8_555 135 N1 H1n1 H1n1 . 5_565 71.23 N1 H1n1 H1n1 . 7_665 66.48 N1 H1n1 H2n1 . 2_665 61.87 N1 H1n1 H2n1 . 4_565 75.88 N1 H1n1 H2n1 . 8_555 85.33 N1 H1n1 H3n1 . 2_665 61.87 N1 H1n1 H3n1 . 3_655 75.88 N1 H1n1 H3n1 . 6_655 80.54 N1 H1n1 H3n1 . 7_665 57.3 H1n1 H1n1 H1n1 5_565 7_665 135 H1n1 H1n1 H2n1 5_565 2_665 130.04 H1n1 H1n1 H2n1 5_565 4_565 4.96 H1n1 H1n1 H2n1 5_565 8_555 15 H1n1 H1n1 H3n1 5_565 2_665 10.04 H1n1 H1n1 H3n1 5_565 3_655 145.04 H1n1 H1n1 H3n1 5_565 6_655 150 H1n1 H1n1 H3n1 5_565 7_665 15 H1n1 H1n1 H2n1 7_665 2_665 4.96 H1n1 H1n1 H2n1 7_665 4_565 139.96 H1n1 H1n1 H2n1 7_665 8_555 150 H1n1 H1n1 H3n1 7_665 2_665 124.96 H1n1 H1n1 H3n1 7_665 3_655 10.04 H1n1 H1n1 H3n1 7_665 6_655 15 H1n1 H1n1 H3n1 7_665 7_665 120 H2n1 H1n1 H2n1 2_665 4_565 135 H2n1 H1n1 H2n1 2_665 8_555 145.04 H2n1 H1n1 H3n1 2_665 2_665 120 H2n1 H1n1 H3n1 2_665 3_655 15 H2n1 H1n1 H3n1 2_665 6_655 19.96 H2n1 H1n1 H3n1 2_665 7_665 115.04 H2n1 H1n1 H2n1 4_565 8_555 10.04 H2n1 H1n1 H3n1 4_565 2_665 15 H2n1 H1n1 H3n1 4_565 3_655 150 H2n1 H1n1 H3n1 4_565 6_655 154.96 H2n1 H1n1 H3n1 4_565 7_665 19.96 H2n1 H1n1 H3n1 8_555 2_665 25.04 H2n1 H1n1 H3n1 8_555 3_655 160.04 H2n1 H1n1 H3n1 8_555 6_655 165 H2n1 H1n1 H3n1 8_555 7_665 30 H3n1 H1n1 H3n1 2_665 3_655 135 H3n1 H1n1 H3n1 2_665 6_655 139.96 H3n1 H1n1 H3n1 2_665 7_665 4.96 H3n1 H1n1 H3n1 3_655 6_655 4.96 H3n1 H1n1 H3n1 3_655 7_665 130.04 H3n1 H1n1 H3n1 6_655 7_665 135 N1 H2n1 H1n1 . 2_665 61.87 N1 H2n1 H1n1 . 3_655 75.88 N1 H2n1 H1n1 . 8_555 85.33 N1 H2n1 H2n1 . 6_655 80.54 N1 H2n1 H2n1 . 7_665 57.3 N1 H2n1 H3n1 . 2_665 61.87 N1 H2n1 H3n1 . 4_565 75.88 N1 H2n1 H3n1 . 5_565 71.23 N1 H2n1 H3n1 . 7_665 66.48 H1n1 H2n1 H1n1 2_665 3_655 135 H1n1 H2n1 H1n1 2_665 8_555 25.04 H1n1 H2n1 H2n1 2_665 6_655 139.96 H1n1 H2n1 H2n1 2_665 7_665 4.96 H1n1 H2n1 H3n1 2_665 2_665 120 H1n1 H2n1 H3n1 2_665 4_565 15 H1n1 H2n1 H3n1 2_665 5_565 10.04 H1n1 H2n1 H3n1 2_665 7_665 124.96 H1n1 H2n1 H1n1 3_655 8_555 160.04 H1n1 H2n1 H2n1 3_655 6_655 4.96 H1n1 H2n1 H2n1 3_655 7_665 130.04 H1n1 H2n1 H3n1 3_655 2_665 15 H1n1 H2n1 H3n1 3_655 4_565 150 H1n1 H2n1 H3n1 3_655 5_565 145.04 H1n1 H2n1 H3n1 3_655 7_665 10.04 H1n1 H2n1 H2n1 8_555 6_655 165 H1n1 H2n1 H2n1 8_555 7_665 30 H1n1 H2n1 H3n1 8_555 2_665 145.04 H1n1 H2n1 H3n1 8_555 4_565 10.04 H1n1 H2n1 H3n1 8_555 5_565 15 H1n1 H2n1 H3n1 8_555 7_665 150 H2n1 H2n1 H2n1 6_655 7_665 135 H2n1 H2n1 H3n1 6_655 2_665 19.96 H2n1 H2n1 H3n1 6_655 4_565 154.96 H2n1 H2n1 H3n1 6_655 5_565 150 H2n1 H2n1 H3n1 6_655 7_665 15 H2n1 H2n1 H3n1 7_665 2_665 115.04 H2n1 H2n1 H3n1 7_665 4_565 19.96 H2n1 H2n1 H3n1 7_665 5_565 15 H2n1 H2n1 H3n1 7_665 7_665 120 H3n1 H2n1 H3n1 2_665 4_565 135 H3n1 H2n1 H3n1 2_665 5_565 130.04 H3n1 H2n1 H3n1 2_665 7_665 4.96 H3n1 H2n1 H3n1 4_565 5_565 4.96 H3n1 H2n1 H3n1 4_565 7_665 139.96 H3n1 H2n1 H3n1 5_565 7_665 135 N1 H3n1 H1n1 . 2_665 61.87 N1 H3n1 H1n1 . 4_565 75.88 N1 H3n1 H1n1 . 6_655 80.54 N1 H3n1 H1n1 . 7_665 57.3 N1 H3n1 H2n1 . 2_665 61.87 N1 H3n1 H2n1 . 3_655 75.88 N1 H3n1 H2n1 . 5_565 71.23 N1 H3n1 H2n1 . 7_665 66.48 N1 H3n1 H3n1 . 8_555 85.33 H1n1 H3n1 H1n1 2_665 4_565 135 H1n1 H3n1 H1n1 2_665 6_655 19.96 H1n1 H3n1 H1n1 2_665 7_665 115.04 H1n1 H3n1 H2n1 2_665 2_665 120 H1n1 H3n1 H2n1 2_665 3_655 15 H1n1 H3n1 H2n1 2_665 5_565 130.04 H1n1 H3n1 H2n1 2_665 7_665 4.96 H1n1 H3n1 H3n1 2_665 8_555 145.04 H1n1 H3n1 H1n1 4_565 6_655 154.96 H1n1 H3n1 H1n1 4_565 7_665 19.96 H1n1 H3n1 H2n1 4_565 2_665 15 H1n1 H3n1 H2n1 4_565 3_655 150 H1n1 H3n1 H2n1 4_565 5_565 4.96 H1n1 H3n1 H2n1 4_565 7_665 139.96 H1n1 H3n1 H3n1 4_565 8_555 10.04 H1n1 H3n1 H1n1 6_655 7_665 135 H1n1 H3n1 H2n1 6_655 2_665 139.96 H1n1 H3n1 H2n1 6_655 3_655 4.96 H1n1 H3n1 H2n1 6_655 5_565 150 H1n1 H3n1 H2n1 6_655 7_665 15 H1n1 H3n1 H3n1 6_655 8_555 165 H1n1 H3n1 H2n1 7_665 2_665 4.96 H1n1 H3n1 H2n1 7_665 3_655 130.04 H1n1 H3n1 H2n1 7_665 5_565 15 H1n1 H3n1 H2n1 7_665 7_665 120 H1n1 H3n1 H3n1 7_665 8_555 30 H2n1 H3n1 H2n1 2_665 3_655 135 H2n1 H3n1 H2n1 2_665 5_565 10.04 H2n1 H3n1 H2n1 2_665 7_665 124.96 H2n1 H3n1 H3n1 2_665 8_555 25.04 H2n1 H3n1 H2n1 3_655 5_565 145.04 H2n1 H3n1 H2n1 3_655 7_665 10.04 H2n1 H3n1 H3n1 3_655 8_555 160.04 H2n1 H3n1 H2n1 5_565 7_665 135 H2n1 H3n1 H3n1 5_565 8_555 15 H2n1 H3n1 H3n1 7_665 8_555 150 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb1 I1 1_545 3.1700(17) Pb1 I1 . 3.1700(17) Pb1 I1 3_555 3.1700(17) Pb1 I1 3_655 3.1700(17) Pb1 I2 1_554 3.143(14) Pb1 I2 . 3.187(14) I1 N1 1_454 3.76(3) I1 N1 1_554 3.76(3) N1 C1 . 1.50(9) 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 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 H1c1 H1c1 6_655 0.979 H1c1 H1c1 7_665 0.3844 H1c1 H2c1 2_665 0.9051 H1c1 H2c1 3_655 0.4685 H1c1 H2c1 6_655 0.8291 H1c1 H2c1 8_555 0.5516 H1c1 H3c1 2_665 0.9051 H1c1 H3c1 4_565 0.4685 H1c1 H3c1 5_565 0.0866 H2c1 H2c1 5_565 0.0866 H2c1 H3c1 2_665 0.9051 H2c1 H3c1 3_655 0.4685 H2c1 H3c1 6_655 0.979 H2c1 H3c1 7_665 0.3844 H3c1 H3c1 6_655 0.8291 H3c1 H3c1 8_555 0.5516 H1n1 H1n1 5_565 0.5599 H1n1 H1n1 7_665 0.6944 H1n1 H2n1 2_665 0.8202 H1n1 H2n1 4_565 0.4246 H1n1 H2n1 8_555 0.1417 H1n1 H3n1 2_665 0.8202 H1n1 H3n1 3_655 0.4246 H1n1 H3n1 6_655 0.2861 H1n1 H3n1 7_665 0.9399 H2n1 H2n1 6_655 0.2861 H2n1 H2n1 7_665 0.9399 H2n1 H3n1 2_665 0.8202 H2n1 H3n1 4_565 0.4246 H2n1 H3n1 5_565 0.5599 H2n1 H3n1 7_665 0.6944 H3n1 H3n1 8_555 0.1417 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 8079.18 6567.57 152.37 o 1 1 0 654.22 591.74 35.48 o 0 2 0 26805.00 26813.50 180.57 o 1 2 0 6287.67 6742.04 61.65 o 2 2 0 14052.40 13672.80 101.48 o 0 3 0 1611.72 2054.07 49.14 o 1 3 0 177.76 166.62 21.52 o 2 3 0 1517.97 1061.06 26.17 o 3 3 0 173.74 141.90 26.75 o 0 4 0 5729.12 6189.56 72.99 o 1 4 0 2868.79 3137.52 37.80 o 2 4 0 3373.06 3512.34 39.84 o 3 4 0 937.19 751.67 25.30 o 4 4 0 915.91 897.64 51.47 o 0 5 0 96.54 188.13 33.15 o 1 5 0 36.56 48.27 20.65 o 2 5 0 151.66 195.11 22.68 o 3 5 0 85.85 74.44 24.13 o 4 5 0 166.93 164.29 23.26 o 5 5 0 66.45 63.68 35.18 < 0 6 0 1111.20 1227.97 48.56 o 1 6 0 849.88 874.96 31.11 o 2 6 0 673.28 803.72 29.95 o 3 6 0 322.72 322.48 29.95 o 4 6 0 191.73 205.00 28.21 o 5 6 0 72.28 72.70 28.21 o 6 6 0 41.27 52.92 45.94 < 0 7 0 4.50 15.70 44.20 < 1 7 0 4.91 14.83 29.08 < 2 7 0 13.07 40.13 31.70 < 3 7 0 19.44 28.50 33.44 < 4 7 0 26.27 41.58 30.53 < 5 7 0 19.43 32.28 35.18 < 0 8 0 205.49 247.74 55.54 o 1 8 0 177.35 149.17 37.80 o 2 8 0 124.75 95.96 43.62 o 3 8 0 69.27 75.02 37.51 < 0 0 1 9186.23 7236.95 215.18 o 0 0 -1 9184.35 7091.27 211.98 o 0 1 1 477.55 584.76 40.13 o 0 1 -1 466.64 581.85 40.42 o 1 1 1 3941.23 4026.73 66.01 o 1 1 -1 3975.18 3938.92 68.92 o 0 2 1 6809.38 7234.04 87.23 o 0 2 -1 6803.31 7056.08 85.20 o 1 2 1 1150.82 1141.61 31.11 o 1 2 -1 1143.00 1109.62 27.91 o 2 2 1 4830.10 4258.19 50.89 o 2 2 -1 4824.09 5177.64 64.84 o 0 3 1 178.37 168.65 31.40 o 0 3 -1 179.88 174.18 30.82 o 1 3 1 331.09 305.32 24.43 o 1 3 -1 344.64 291.07 20.65 o 2 3 1 434.67 467.29 21.52 o 2 3 -1 434.77 467.87 22.10 o 3 3 1 21.68 28.50 24.43 < 3 3 -1 27.37 31.99 25.01 < 0 4 1 2996.22 3147.99 67.75 o 0 4 -1 2991.29 3315.48 69.21 o 1 4 1 1561.52 1597.55 35.77 o 1 4 -1 1557.48 1216.63 30.82 o 2 4 1 1957.10 2155.27 30.82 o 2 4 -1 1953.80 2141.60 31.70 o 3 4 1 611.88 650.77 23.55 o 3 4 -1 610.94 645.24 22.10 o 4 4 1 668.62 763.59 37.51 o 4 4 -1 667.52 753.41 36.93 o 0 5 1 41.70 39.26 31.40 < 0 5 -1 44.20 52.34 30.53 < 1 5 1 14.31 11.34 24.13 < 1 5 -1 17.89 14.25 27.33 < 2 5 1 95.22 116.60 23.84 o 2 5 -1 96.60 119.22 24.43 o 3 5 1 56.55 58.74 23.55 o 3 5 -1 57.96 53.50 21.23 o 4 5 1 140.65 150.62 25.30 o 4 5 -1 140.81 151.79 23.26 o 5 5 1 59.36 48.85 41.29 < 5 5 -1 59.64 43.33 31.99 < 0 6 1 866.20 904.62 43.33 o 0 6 -1 864.43 867.40 44.49 o 1 6 1 686.38 616.75 29.37 o 1 6 -1 684.86 629.54 29.37 o 2 6 1 540.79 572.84 30.24 o 2 6 -1 539.71 573.13 29.66 o 3 6 1 274.62 254.43 28.50 o 3 6 -1 274.11 234.37 25.59 o 4 6 1 165.70 179.41 29.95 o 4 6 -1 165.43 192.21 26.46 o 5 6 1 66.02 66.30 31.11 o 5 6 -1 65.98 65.43 30.53 o 6 6 1 37.87 41.87 47.69 < 6 6 -1 37.83 43.91 44.78 < 0 7 1 5.74 8.72 41.00 < 0 7 -1 6.62 26.17 38.67 < 1 7 1 5.92 9.89 27.91 < 1 7 -1 6.76 22.68 28.79 < 2 7 1 14.12 41.87 31.99 < 2 7 -1 14.64 19.19 29.95 < 3 7 1 19.39 30.82 31.11 < 3 7 -1 19.71 37.22 29.08 < 4 7 1 25.49 32.28 34.89 < 4 7 -1 25.60 29.66 31.40 < 5 7 1 18.63 25.30 42.45 < 5 7 -1 18.68 29.95 68.92 < 0 8 1 178.46 177.96 54.67 o 0 8 -1 178.03 147.13 53.21 o 1 8 1 155.28 152.95 36.93 o 1 8 -1 154.90 110.79 36.64 o 2 8 1 109.70 95.96 38.38 o 2 8 -1 109.44 87.53 36.93 o 3 8 1 62.08 53.50 41.00 < 3 8 -1 61.94 60.19 40.42 < 0 0 2 24301.30 27514.30 301.54 o 0 0 -2 24259.20 26375.30 288.45 o 0 1 2 7584.22 7159.89 77.93 o 0 1 -2 7581.25 7072.95 77.06 o 1 1 2 1001.85 1146.26 38.09 o 1 1 -2 1028.14 1092.17 36.06 o 0 2 2 13248.70 14058.70 113.69 o 0 2 -2 13219.10 13619.00 110.21 o 1 2 2 5060.51 5330.30 47.40 o 1 2 -2 5056.96 5053.19 45.94 o 2 2 2 7606.73 7808.92 73.57 o 2 2 -2 7587.18 7391.65 71.82 o 0 3 2 1696.31 1756.32 44.20 o 0 3 -2 1701.11 1701.65 42.74 o 1 3 2 407.32 473.97 23.84 o 1 3 -2 419.67 451.87 23.26 o 2 3 2 1365.90 1239.31 28.79 o 2 3 -2 1367.63 1369.58 29.66 o 3 3 2 273.53 299.21 27.62 o 3 3 -2 279.29 279.73 27.33 o 0 4 2 3307.09 3705.71 57.28 o 0 4 -2 3296.91 3578.64 55.25 o 1 4 2 1949.90 2163.70 36.35 o 1 4 -2 1945.56 2146.83 31.40 o 2 4 2 2021.05 1831.05 29.08 o 2 4 -2 2014.62 2006.39 31.99 o 3 4 2 697.41 728.41 23.26 o 3 4 -2 696.44 686.24 24.43 o 4 4 2 595.83 593.48 33.73 o 4 4 -2 593.96 569.93 34.02 o 0 5 2 168.13 218.96 38.96 o 0 5 -2 171.75 194.24 39.55 o 1 5 2 95.67 126.20 24.72 o 1 5 -2 99.90 113.11 24.43 o 2 5 2 183.42 208.78 26.46 o 2 5 -2 185.44 211.98 27.04 o 3 5 2 107.75 117.47 24.13 o 3 5 -2 109.45 108.75 24.72 o 4 5 2 143.58 154.11 24.13 o 4 5 -2 143.84 153.24 25.01 o 5 5 2 62.67 57.28 36.35 < 5 5 -2 63.02 75.89 38.67 < 0 6 2 672.56 774.35 53.79 o 0 6 -2 669.91 495.49 39.26 o 1 6 2 538.92 587.09 32.86 o 1 6 -2 536.91 368.13 31.70 o 2 6 2 423.90 386.45 27.62 o 2 6 -2 422.28 448.09 32.57 o 3 6 2 221.85 215.76 31.40 o 3 6 -2 221.17 207.33 29.08 o 4 6 2 133.13 145.97 31.70 o 4 6 -2 132.73 132.01 29.37 o 5 6 2 55.68 62.23 31.99 < 5 6 -2 55.62 62.23 30.24 o 0 7 2 15.68 40.42 34.31 < 0 7 -2 16.90 33.15 38.38 < 1 7 2 15.53 26.75 28.50 < 1 7 -2 16.66 41.00 29.37 < 2 7 2 22.61 41.87 35.18 < 2 7 -2 23.34 38.09 31.40 < 3 7 2 24.14 25.01 33.44 < 3 7 -2 24.56 22.97 30.53 < 4 7 2 25.19 31.40 38.38 < 4 7 -2 25.34 42.16 34.31 < 0 8 2 125.62 122.42 50.01 o 0 8 -2 125.01 97.41 47.98 o 1 8 2 110.09 87.82 36.06 o 1 8 -2 109.57 89.56 36.06 o 2 8 2 79.43 53.21 36.35 < 2 8 -2 79.06 86.94 40.42 o 0 0 3 2083.81 2132.59 86.07 o 0 0 -3 2051.15 2034.88 85.78 o 0 1 3 145.01 166.04 27.04 o 0 1 -3 157.17 180.57 27.91 o 1 1 3 303.04 311.43 29.08 o 1 1 -3 326.04 291.36 27.91 o 0 2 3 1796.38 1761.84 41.00 o 0 2 -3 1776.18 1661.23 39.55 o 1 2 3 390.94 467.29 21.52 o 1 2 -3 394.69 444.31 20.65 o 2 2 3 1444.88 1433.55 38.09 o 2 2 -3 1431.81 1361.14 37.51 o 0 3 3 185.06 142.19 29.08 o 0 3 -3 192.11 132.01 29.08 o 1 3 3 49.93 35.77 18.32 < 1 3 -3 61.38 29.08 18.03 < 2 3 3 286.23 289.33 22.39 o 2 3 -3 289.49 275.95 21.23 o 3 3 3 96.70 127.07 34.31 o 3 3 -3 101.85 126.49 31.99 o 0 4 3 1018.74 993.89 37.80 o 0 4 -3 1011.47 722.88 31.40 o 1 4 3 607.27 667.05 24.72 o 1 4 -3 604.98 633.32 24.72 o 2 4 3 729.00 721.72 28.50 o 2 4 -3 724.32 667.92 25.59 o 3 4 3 310.69 369.58 23.55 o 3 4 -3 310.35 326.84 23.55 o 4 4 3 299.48 314.62 33.73 o 4 4 -3 298.05 280.60 33.15 o 0 5 3 99.09 82.29 32.57 o 0 5 -3 102.39 50.31 29.66 < 1 5 3 69.76 58.45 25.01 o 1 5 -3 73.32 54.67 23.84 o 2 5 3 115.39 109.04 25.30 o 2 5 -3 117.27 109.62 22.68 o 3 5 3 83.19 98.87 25.30 o 3 5 -3 84.60 93.05 24.72 o 4 5 3 98.23 92.47 25.59 o 4 5 -3 98.50 112.53 25.88 o 5 5 3 50.38 73.86 38.67 < 5 5 -3 50.67 61.94 39.55 < 0 6 3 335.25 325.09 47.40 o 0 6 -3 333.15 194.82 44.49 o 1 6 3 277.67 264.03 30.82 o 1 6 -3 276.15 251.24 26.17 o 2 6 3 227.01 214.30 27.91 o 2 6 -3 225.72 217.50 28.79 o 3 6 3 131.82 128.52 28.79 o 3 6 -3 131.30 139.57 30.24 o 4 6 3 83.77 92.18 30.53 o 4 6 -3 83.45 91.31 29.66 o 5 6 3 39.41 52.34 33.44 < 5 6 -3 39.37 41.29 33.73 < 0 7 3 22.88 43.62 52.63 < 0 7 -3 23.89 29.95 43.62 < 1 7 3 22.29 36.06 33.15 < 1 7 -3 23.21 27.33 34.89 < 2 7 3 25.65 35.77 37.22 < 2 7 -3 26.26 44.78 36.06 < 3 7 3 24.05 37.22 36.35 < 3 7 -3 24.39 47.11 36.93 < 4 7 3 21.53 31.70 40.42 < 4 7 -3 21.66 34.31 35.48 < 0 8 3 70.71 64.55 50.01 < 0 8 -3 70.21 51.76 54.09 < 1 8 3 62.93 66.01 37.51 < 1 8 -3 62.51 45.36 35.77 < 0 0 4 5800.98 6751.64 126.78 o 0 0 -4 5786.90 6341.05 123.58 o 0 1 4 3085.09 3324.20 47.40 o 0 1 -4 3077.27 3135.49 46.23 o 1 1 4 1643.79 1641.46 37.80 o 1 1 -4 1655.25 1547.83 37.80 o 0 2 4 3406.52 3622.55 48.85 o 0 2 -4 3396.20 3473.08 48.56 o 1 2 4 1991.78 2154.69 29.37 o 1 2 -4 1986.15 2048.84 28.79 o 2 2 4 2071.05 2127.35 38.67 o 2 2 -4 2063.89 1951.14 38.67 o 0 3 4 998.77 999.12 36.35 o 0 3 -4 998.44 936.31 34.89 o 1 3 4 637.26 683.34 24.43 o 1 3 -4 642.91 640.30 24.13 o 2 3 4 714.20 743.24 25.30 o 2 3 -4 713.56 662.98 23.26 o 3 3 4 318.68 357.66 31.40 o 3 3 -4 321.33 308.52 31.99 o 0 4 4 924.43 1023.84 55.25 o 0 4 -4 920.35 951.14 47.98 o 1 4 4 673.06 796.45 29.37 o 1 4 -4 670.32 650.48 27.04 o 2 4 4 606.49 604.53 27.33 o 2 4 -4 603.86 537.07 25.30 o 3 4 4 295.56 323.06 27.33 o 3 4 -4 294.84 285.55 26.75 o 4 4 4 209.70 182.32 34.31 o 4 4 -4 208.90 173.89 35.77 o 0 5 4 180.06 166.33 33.44 o 0 5 -4 181.39 185.52 35.48 o 1 5 4 148.96 164.00 25.59 o 1 5 -4 150.87 128.52 23.55 o 2 5 4 149.46 120.09 26.75 o 2 5 -4 150.20 142.19 25.01 o 3 5 4 100.07 89.27 26.17 o 3 5 -4 100.85 92.76 27.33 o 4 5 4 80.63 81.42 28.21 o 4 5 -4 80.72 81.13 28.21 o 5 5 4 41.80 46.23 40.42 < 5 5 -4 41.96 50.60 42.16 < 0 6 4 195.41 213.14 39.84 o 0 6 -4 194.24 214.89 41.00 o 1 6 4 168.21 182.90 30.82 o 1 6 -4 167.24 140.74 31.11 o 2 6 4 135.62 115.73 33.15 o 2 6 -4 134.90 149.46 31.11 o 3 6 4 83.98 95.96 30.82 o 3 6 -4 83.64 80.84 31.99 o 4 6 4 52.82 52.63 35.77 < 4 6 -4 52.64 54.09 34.89 < 0 7 4 29.27 19.48 52.34 < 0 7 -4 29.81 51.76 52.34 < 1 7 4 27.95 39.55 38.09 < 1 7 -4 28.47 41.00 33.15 < 2 7 4 26.80 39.84 41.29 < 2 7 -4 27.13 45.36 34.89 < 3 7 4 22.12 15.70 33.15 < 3 7 -4 22.32 25.30 34.89 < 0 0 5 109.59 168.94 62.23 o 0 0 -5 107.21 165.74 47.98 o 0 1 5 48.38 51.47 25.59 o 0 1 -5 52.21 59.32 25.30 o 1 1 5 30.79 22.39 28.79 < 1 1 -5 38.22 7.85 24.43 < 0 2 5 170.78 221.87 29.66 o 0 2 -5 168.68 204.13 28.50 o 1 2 5 105.29 122.42 20.65 o 1 2 -5 107.05 105.26 20.06 o 2 2 5 193.44 197.15 30.82 o 2 2 -5 191.80 187.84 29.37 o 0 3 5 104.23 74.73 29.08 o 0 3 -5 106.41 79.67 28.50 o 1 3 5 72.78 61.35 21.23 o 1 3 -5 76.08 62.23 21.23 o 2 3 5 122.80 113.11 22.10 o 2 3 -5 123.92 103.81 22.39 o 3 3 5 89.06 91.89 34.89 o 3 3 -5 90.49 77.93 31.99 o 0 4 5 183.49 189.88 36.35 o 0 4 -5 182.27 172.72 36.93 o 1 4 5 151.90 161.67 25.59 o 1 4 -5 151.63 143.94 24.72 o 2 4 5 153.85 147.43 26.17 o 2 4 -5 153.03 144.23 27.62 o 3 4 5 103.88 93.34 25.30 o 3 4 -5 103.89 105.84 25.30 o 4 4 5 83.49 84.04 36.35 o 4 4 -5 83.21 69.21 36.35 < 0 5 5 76.82 66.88 40.13 < 0 5 -5 77.65 47.98 39.84 < 1 5 5 68.28 62.23 27.62 o 1 5 -5 69.18 59.32 27.91 o 2 5 5 69.96 52.34 34.60 < 2 5 -5 70.44 59.03 33.15 < 3 5 5 53.79 72.11 31.99 o 3 5 -5 54.15 65.13 30.82 o 4 5 5 43.44 46.52 31.11 < 4 5 -5 43.52 55.25 31.70 < 5 5 5 25.42 30.53 69.79 < 5 5 -5 25.50 40.42 52.34 < 0 6 5 77.35 79.09 42.74 < 0 6 -5 76.89 77.64 41.58 < 1 6 5 70.10 88.40 31.99 o 1 6 -5 69.77 65.43 31.70 o 2 6 5 58.92 59.03 39.84 < 2 6 -5 58.64 61.06 37.51 < 3 6 5 41.18 37.51 36.35 < 3 6 -5 41.06 55.25 34.31 < 0 7 5 21.98 29.66 54.96 < 0 7 -5 22.22 29.08 45.94 < 1 7 5 20.89 19.19 44.78 < 1 7 -5 21.12 32.28 48.85 < 0 0 6 1189.98 1214.01 77.64 o 0 0 -6 1185.65 1254.14 73.57 o 0 1 6 931.85 938.93 35.48 o 0 1 -6 929.65 902.58 35.18 o 1 1 6 740.63 642.04 34.60 o 1 1 -6 740.06 628.96 34.02 o 0 2 6 716.68 779.29 36.06 o 0 2 -6 713.94 729.86 34.31 o 1 2 6 577.09 595.81 24.43 o 1 2 -6 575.62 537.94 24.43 o 2 2 6 449.99 474.55 36.06 o 2 2 -6 448.25 439.08 35.48 o 0 3 6 350.97 326.84 32.28 o 0 3 -6 350.44 301.25 33.44 o 1 3 6 295.21 271.01 24.43 o 1 3 -6 295.24 238.73 23.26 o 2 3 6 237.41 213.43 26.46 o 2 3 -6 237.04 207.04 24.72 o 3 3 6 140.06 147.72 37.22 o 3 3 -6 140.16 112.82 38.09 o 0 4 6 203.37 230.88 40.42 o 0 4 -6 202.56 210.82 38.67 o 1 4 6 175.80 181.74 27.62 o 1 4 -6 175.29 167.49 26.75 o 2 4 6 141.21 153.82 28.79 o 2 4 -6 140.70 144.81 28.21 o 3 4 6 87.98 97.99 29.66 o 3 4 -6 87.83 75.89 29.08 o 4 4 6 55.17 50.60 45.07 < 4 4 -6 55.03 53.21 46.23 < 0 5 6 79.41 93.34 44.49 o 0 5 -6 79.52 64.84 41.29 < 1 5 6 72.02 83.74 31.11 o 1 5 -6 72.18 63.97 31.40 o 2 5 6 60.39 56.41 35.48 < 2 5 -6 60.44 68.04 33.44 o 3 5 6 42.22 37.22 34.89 < 3 5 -6 42.29 53.79 33.73 < 0 6 6 44.34 48.85 43.33 < 0 6 -6 44.16 37.51 44.20 < 1 6 6 40.64 48.27 33.15 < 1 6 -6 40.50 37.51 34.31 < 0 0 7 7.22 21.52 57.87 < 0 0 -7 8.41 13.67 62.23 < 0 1 7 8.46 20.06 39.55 < 0 1 -7 9.88 25.88 32.57 < 1 1 7 9.98 6.40 35.18 < 1 1 -7 11.54 17.45 34.02 < 0 2 7 17.81 44.20 33.44 < 0 2 -7 18.47 36.06 34.02 < 1 2 7 18.41 22.68 25.01 < 1 2 -7 19.21 26.46 24.13 < 2 2 7 26.90 45.65 34.89 < 2 2 -7 27.27 38.96 35.48 < 0 3 7 25.34 35.48 35.77 < 0 3 -7 25.91 36.35 35.77 < 1 3 7 25.43 33.15 25.59 < 1 3 -7 26.04 30.24 24.72 < 2 3 7 29.24 40.71 26.75 < 2 3 -7 29.56 38.38 26.75 < 3 3 7 27.95 28.21 42.16 < 3 3 -7 28.18 37.51 40.42 < 0 4 7 31.90 46.52 42.74 < 0 4 -7 31.98 41.58 41.29 < 1 4 7 30.53 43.33 29.95 < 1 4 -7 30.65 31.99 29.95 < 2 4 7 29.61 42.74 31.99 < 2 4 -7 29.65 36.35 29.66 < 3 4 7 24.59 43.04 32.28 < 3 4 -7 24.64 28.50 31.40 < 0 5 7 23.45 38.09 46.23 < 0 5 -7 23.56 34.89 67.46 < 1 5 7 22.43 28.50 56.70 < 1 5 -7 22.55 5.23 76.48 < 0 0 8 235.53 163.42 74.15 o 0 0 -8 234.57 185.81 83.74 o 0 1 8 204.44 154.99 41.29 o 0 1 -8 203.65 138.70 41.00 o 1 1 8 177.49 104.97 47.40 o 1 1 -8 176.86 111.08 39.84 o 0 2 8 142.21 111.95 46.82 o 0 2 -8 141.63 89.56 40.13 o 1 2 8 125.07 109.04 29.66 o 1 2 -8 124.59 77.64 29.66 o 2 2 8 89.78 86.94 43.33 o 2 2 -8 89.43 58.16 40.42 < 0 3 8 79.40 58.74 45.07 < 0 3 -8 79.13 58.74 43.62 < 1 3 8 70.77 63.10 29.66 o 1 3 -8 70.56 56.99 30.53 < 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 0.56(8) 1 0 0 0 1 0 0 0 1 2 0.44(8) -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 N1 C1 1.5 0.001