#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:04:12 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1179 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000006.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_4000006 loop_ _publ_author_name 'Turrina, Alessandro' 'Garcia, Raquel' 'Cox, Paul A.' 'Casci, John L.' 'Wright, Paul A.' _publ_section_title ; Retrosynthetic Co-Templating Method for the Preparation of Silicoaluminophosphate Molecular Sieves ; _journal_issue 14 _journal_name_full 'Chemistry of Materials' _journal_page_first 4998 _journal_page_last 5012 _journal_paper_doi 10.1021/acs.chemmater.6b01676 _journal_volume 28 _journal_year 2016 _chemical_formula_moiety 'C36.78 H79.38 Al24 N8.4 O16 P18 Si6' _chemical_formula_sum 'C6.13 H13.23 Al4 N1.4 O16 P3 Si' _chemical_formula_weight 591.53 _chemical_name_common 'SAPO-56 as-prepared dehydrated' _space_group_IT_number 163 _space_group_name_Hall '-P 3 2c' _space_group_name_H-M_alt 'P -3 1 c' _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2c' _symmetry_space_group_name_H-M 'P -3 1 c' _audit_creation_date 2015-02-28T15:21 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2015-02-28T15:21 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 6 _cell_length_a 13.61328(22) _cell_length_b 13.61328 _cell_length_c 20.2490(4) _cell_measurement_temperature 295 _cell_volume 3249.82(8) _computing_structure_refinement GSAS _diffrn_ambient_temperature 295 _diffrn_detector 'Linear PSD' _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54056 _diffrn_source X-ray _exptl_absorpt_coefficient_mu 5.383 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_density_diffrn 1.814 _exptl_crystal_F_000 1793.0 _pd_block_id 2015-02-28T15:21|SAPO-56_(diDABCO-C4_trimethylamine)|A_Turrina|Stoe_STADI_P01 _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 79.99 _pd_meas_2theta_range_min 3.0 _pd_meas_number_of_points 7700 _pd_phase_name 'from C:/gsas/PhD/SAPO-AFX/C4_as-prep_S763/afx_2.cif' _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 79.99 _pd_proc_2theta_range_min 3.0 _pd_proc_info_datetime 2015-02-28T15:21:51 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 32 terms. Shifted Chebyshev function of 1st kind 1: 337.483 2: -170.567 3: 43.0267 4: 43.8301 5: -42.1511 6: -26.6014 7: 53.1610 8: -38.9264 9: 11.3644 10: 19.8487 11: -9.65191 12: -6.88596 13: 16.4486 14: -14.8627 15: 6.01565 16: 8.28143 17: -8.80610 18: 1.13394 19: 4.56511 20: -4.95535 21: 3.56579 22: 5.02007 23: -3.42936 24: 2.04724 25: 1.14861 26: -1.41488 27: 1.12026 28: 2.08710 29: -5.11480 30: 0.908671 31: 1.23863 32: -7.03196 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 4 with 16 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 256.408 #2(GV) = 40.583 #3(GW) = 25.662 #4(GP) = 0.000 #5(LX) = 3.278 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -2.8027 #9(sfec) = 0.00 #10(S/L) = 0.0203 #11(H/L) = 0.0302 #12(eta) = 0.0000 #13(S400 ) = 0.0E+00 #14(S004 ) = 1.2E-03 #15(S202 ) = 1.6E-03 #16(S211 ) = 3.4E-03 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0432 _pd_proc_ls_prof_wR_expected 0.0434 _pd_proc_ls_prof_wR_factor 0.0577 _pd_proc_number_of_points 7700 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.36 _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_restraints 16 _refine_ls_R_Fsqd_factor 0.12215 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.220 _reflns_d_resolution_low 11.789 _reflns_limit_h_max 9 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 16 _reflns_limit_l_min -16 _reflns_number_total 635 _cod_data_source_file cm6b01676_si_001.cif _cod_data_source_block SAPO-56_as-prepared_publ _cod_original_cell_volume 3249.82(13) _cod_original_formula_sum 'C6.13 H13.23 Al4 N1.40 O16 P3 Si1' _cod_database_code 4000006 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 +y,+x,+z+1/2 5 -x,y-x,+z+1/2 6 x-y,-y,+z+1/2 -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 -y,-x,-z+1/2 -5 +x,x-y,-z+1/2 -6 y-x,+y,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Al Al1 0.9990(5) 0.7645(5) 0.5745(4) 1.0 Uiso 0.0144(4) 12 Al Al2 0.6683(5) 0.5718(5) 0.67624(35) 1.0 Uiso 0.0144(4) 12 C C1 -0.116 -0.034 0.7444 0.4830(26) Uiso 0.005 12 C C2 0.4692 0.7032 0.5169 0.3230(6) Uiso 0.005 12 C C3 0.2868 0.6791 0.4782 0.3230(6) Uiso 0.005 12 C C4 0.407 0.8361 0.5545 0.3230(6) Uiso 0.005 12 C C5 0.4085 0.6242 0.5815 0.3230(6) Uiso 0.005 12 N N1 0.0012 0.002 0.7233 0.1610(9) Uiso 0.005 12 N N3 0.3039 0.6313 0.6038 0.3230(6) Uiso 0.005 12 N N2 0.4048 0.7659 0.495 0.3230(6) Uiso 0.005 12 O O1 0.0099(11) 0.3230(8) 0.1214(6) 1.0 Uiso 0.0253(9) 12 O O2 0.9792(11) 0.6553(9) 0.6267(7) 1.0 Uiso 0.0253(9) 12 O O3 0.0956(4) 0.2014(5) 0.0907(4) 1.0 Uiso 0.0253(9) 12 O O4 0.2369(4) 0.4661(5) 0.1598(4) 1.0 Uiso 0.0253(9) 12 O O5 0.8806(5) 0.1300(5) 0.0922(4) 1.0 Uiso 0.0253(9) 12 O O6 0.3308(6) 0.3924(6) 0.24137(31) 1.0 Uiso 0.0253(9) 12 O O7 0.4488(5) 0.5433(5) 0.1583(5) 1.0 Uiso 0.0253(9) 12 O O8 -0.0032(18) 0.2643(11) 0.00799(34) 1.0 Uiso 0.0253(9) 12 P P1 -0.00015(34) 0.22635(34) 0.07835(34) 0.75 Uiso 0.0144(4) 12 P P2 0.33332(34) 0.44032(34) 0.17172(34) 0.75 Uiso 0.0144(4) 12 Si Si1 -0.00015(34) 0.22635(34) 0.07835(34) 0.25 Uiso 0.0144(4) 12 Si Si2 0.33332(34) 0.44032(34) 0.17172(34) 0.25 Uiso 0.0144(4) 12 H H1 -0.1444 0.0231 0.7241 0.4830(26) Uiso 0.005 12 H H2 -0.1228 -0.034 0.8001 0.4830(26) Uiso 0.005 12 C C6 0.2253 0.5979 0.5416 0.3230(6) Uiso 0.005 12 C C7 0.3441 0.7572 0.6187 0.3230(6) Uiso 0.005 12 C C8 0.2409 0.5548 0.6627 0.3230(6) Uiso 0.005 12 C C9 0.3099 0.5696 0.7282 0.3230(6) Uiso 0.005 12 H H4 0.4722 0.651 0.4748 0.3230(6) Uiso 0.005 12 H H5 0.5584 0.7632 0.5296 0.3230(6) Uiso 0.005 12 H H6 0.2822 0.6284 0.4333 0.3230(6) Uiso 0.005 12 H H7 0.2389 0.7218 0.4645 0.3230(6) Uiso 0.005 12 H H8 0.3645 0.8842 0.5405 0.3230(6) Uiso 0.005 12 H H9 0.4937 0.9009 0.5693 0.3230(6) Uiso 0.005 12 H H10 0.3862 0.5363 0.5693 0.3230(6) Uiso 0.005 12 H H11 0.4719 0.651 0.6228 0.3230(6) Uiso 0.005 12 H H12 0.1957 0.5094 0.526 0.3230(6) Uiso 0.005 12 H H13 0.1473 0.6007 0.5532 0.3230(6) Uiso 0.005 12 H H14 0.2726 0.7696 0.6333 0.3230(6) Uiso 0.005 12 H H15 0.4036 0.7896 0.6621 0.3230(6) Uiso 0.005 12 H H16 0.2016 0.4648 0.6469 0.3230(6) Uiso 0.005 12 H H17 0.1676 0.5656 0.6753 0.3230(6) Uiso 0.005 12 H H18 0.3695 0.5381 0.7193 0.3230(6) Uiso 0.005 12 H H19 0.3638 0.6597 0.7407 0.3230(6) Uiso 0.005 12 H H3 -0.1762 -0.1202 0.7264 0.4830(26) Uiso 0.005 12 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Al 24.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 International_Tables_Vol_C C 36.8 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C N 9.683 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C O 96.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C P 18.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C Si 6.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 International_Tables_Vol_C H 79.396 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Al1 O3 108.5(8) 1_555 . 6_665 N O2 Al1 O5 107.7(6) 1_555 . 4_655 N O2 Al1 O8 113.6(6) 1_555 . -5_666 N O3 Al1 O5 109.0(4) 6_665 . 4_655 N O3 Al1 O8 109.7(7) 6_665 . -5_666 N O5 Al1 O8 108.2(9) 4_655 . -5_666 N O1 Al2 O4 108.4(8) 6_665 . 6_665 N O1 Al2 O6 114.0(6) 6_665 . -1_666 N O1 Al2 O7 109.5(6) 6_665 . 4_555 N O4 Al2 O6 111.8(5) 6_665 . -1_666 N O4 Al2 O7 102.7(4) 6_665 . 4_555 N O6 Al2 O7 109.8(6) -1_666 . 4_555 N C1 C1 N1 84.15570(30) -5_557 . 1_555 N C1 C1 N1 83.41270(30) -5_557 . 2_555 N C1 C1 N1 82.67380(30) -5_557 . 3_555 N C1 C1 N1 69.91260(30) -5_557 . -4_557 N C1 C1 N1 69.80320(30) -5_557 . -5_557 N C1 C1 N1 71.14080(30) -5_557 . -6_557 N C1 C1 H1 161.9831 -5_557 . 1_555 N C1 C1 H2 73.2531(5) -5_557 . 1_555 N C1 C1 H2 71.3573(12) -5_557 . -5_557 N C1 C1 H3 56.9719(6) -5_557 . 1_555 N C1 C1 H3 84.4673(6) -5_557 . -5_557 N N1 C1 N1 1.0291 1_555 . 2_555 N N1 C1 N1 1.5803 1_555 . 3_555 N N1 C1 N1 42.1096(10) 1_555 . -4_557 N N1 C1 N1 41.4851(10) 1_555 . -5_557 N N1 C1 N1 41.6743(10) 1_555 . -6_557 N N1 C1 H1 110.9840(5) 1_555 . 1_555 N N1 C1 H2 111.26560(30) 1_555 . 1_555 N N1 C1 H2 73.1744(4) 1_555 . -5_557 N N1 C1 H3 111.1773(4) 1_555 . 1_555 N N1 C1 H3 157.10271(30) 1_555 . -5_557 N N1 C1 N1 0.0 2_555 . 3_555 N N1 C1 N1 42.4717(10) 2_555 . -4_557 N N1 C1 N1 41.8405(10) 2_555 . -5_557 N N1 C1 N1 42.0653(10) 2_555 . -6_557 N N1 C1 H1 111.5891(5) 2_555 . 1_555 N N1 C1 H2 111.66830(30) 2_555 . 1_555 N N1 C1 H2 72.2707(4) 2_555 . -5_557 N N1 C1 H3 110.1567(4) 2_555 . 1_555 N N1 C1 H3 157.33630(30) 2_555 . -5_557 N N1 C1 N1 42.0407(10) 3_555 . -4_557 N N1 C1 N1 41.4054(10) 3_555 . -5_557 N N1 C1 N1 41.6535(10) 3_555 . -6_557 N N1 C1 H1 112.3452(5) 3_555 . 1_555 N N1 C1 H2 111.25100(30) 3_555 . 1_555 N N1 C1 H2 72.2046(4) 3_555 . -5_557 N N1 C1 H3 109.8184(4) 3_555 . 1_555 N N1 C1 H3 156.80220(30) 3_555 . -5_557 N N1 C1 N1 0.0 -4_557 . -5_557 N N1 C1 N1 1.2378 -4_557 . -6_557 N N1 C1 H1 127.84700(20) -4_557 . 1_555 N N1 C1 H2 69.2140(7) -4_557 . 1_555 N N1 C1 H2 105.4586(7) -4_557 . -5_557 N N1 C1 H3 123.81150(20) -4_557 . 1_555 N N1 C1 H3 115.0762(13) -4_557 . -5_557 N N1 C1 N1 1.4355 -5_557 . -6_557 N N1 C1 H1 127.99560(20) -5_557 . 1_555 N N1 C1 H2 69.8533(7) -5_557 . 1_555 N N1 C1 H2 104.8093(7) -5_557 . -5_557 N N1 C1 H3 123.48190(20) -5_557 . 1_555 N N1 C1 H3 115.6888(13) -5_557 . -5_557 N N1 C1 H1 126.63030(20) -6_557 . 1_555 N N1 C1 H2 69.6030(7) -6_557 . 1_555 N N1 C1 H2 105.8754(7) -6_557 . -5_557 N N1 C1 H3 124.91690(20) -6_557 . 1_555 N N1 C1 H3 115.5686(13) -6_557 . -5_557 N H1 C1 H2 108.2449(6) 1_555 . 1_555 N H1 C1 H2 102.8791(12) 1_555 . -5_557 N H1 C1 H3 106.8377(5) 1_555 . 1_555 N H1 C1 H3 84.3322(8) 1_555 . -5_557 N H2 C1 H2 143.6394(7) 1_555 . -5_557 N H2 C1 H3 108.1597(5) 1_555 . 1_555 N H2 C1 H3 46.1854(6) 1_555 . -5_557 N H2 C1 H3 43.271 -5_557 . 1_555 N H2 C1 H3 121.3184(8) -5_557 . -5_557 N H3 C1 H3 78.5486(8) 1_555 . -5_557 N C3 C2 C4 118.0499(5) 3_565 . 3_565 N C3 C2 C5 111.3671(9) 3_565 . 1_555 N C3 C2 N2 27.96860(10) 3_565 . 1_555 N C3 C2 N2 61.00910(20) 3_565 . 3_565 N C3 C2 C6 92.0632(8) 3_565 . 2_665 N C3 C2 H4 84.2563(12) 3_565 . 1_555 N C3 C2 H5 132.3773 3_565 . 1_555 N C3 C2 H7 49.1744(6) 3_565 . 3_565 N C3 C2 H8 149.8979 3_565 . 3_565 N C3 C2 H12 158.279 3_565 . 2_665 N C4 C2 C5 30.00500(10) 3_565 . 1_555 N C4 C2 N2 131.19769(10) 3_565 . 1_555 N C4 C2 N2 60.0315(8) 3_565 . 3_565 N C4 C2 C6 28.95820(20) 3_565 . 2_665 N C4 C2 H4 82.2114(13) 3_565 . 1_555 N C4 C2 H5 109.4740(5) 3_565 . 1_555 N C4 C2 H7 153.3805 3_565 . 3_565 N C4 C2 H8 43.26750(10) 3_565 . 3_565 N C4 C2 H12 49.51350(20) 3_565 . 2_665 N C5 C2 N2 110.48720(30) 1_555 . 1_555 N C5 C2 N2 70.9441(11) 1_555 . 3_565 N C5 C2 C6 26.69140(10) 1_555 . 2_665 N C5 C2 H4 110.9783(13) 1_555 . 1_555 N C5 C2 H5 107.9686(9) 1_555 . 1_555 N C5 C2 H7 160.28360(30) 1_555 . 3_565 N C5 C2 H8 64.52430(30) 1_555 . 3_565 N C5 C2 H12 67.1698(5) 1_555 . 2_665 N N2 C2 N2 84.85170(20) 1_555 . 3_565 N N2 C2 C6 102.24950(30) 1_555 . 2_665 N N2 C2 H4 109.7473(10) 1_555 . 1_555 N N2 C2 H5 111.86000(10) 1_555 . 1_555 N N2 C2 H7 51.4324 1_555 . 3_565 N N2 C2 H8 174.4651 1_555 . 3_565 N N2 C2 H12 173.46950(10) 1_555 . 2_665 N N2 C2 C6 44.2540(10) 3_565 . 2_665 N N2 C2 H4 59.73940(20) 3_565 . 1_555 N N2 C2 H5 161.6785 3_565 . 1_555 N N2 C2 H7 97.1859(9) 3_565 . 3_565 N N2 C2 H8 91.04360(30) 3_565 . 3_565 N N2 C2 H12 99.76290(30) 3_565 . 2_665 N C6 C2 H4 91.5732(10) 2_665 . 1_555 N C6 C2 H5 132.8527(8) 2_665 . 1_555 N C6 C2 H7 138.88220(20) 2_665 . 3_565 N C6 C2 H8 72.21700(30) 2_665 . 3_565 N C6 C2 H12 78.3189(4) 2_665 . 2_665 N H4 C2 H5 105.70110(30) 1_555 . 1_555 N H4 C2 H7 73.7419(14) 1_555 . 3_565 N H4 C2 H8 71.0688(11) 1_555 . 3_565 N H4 C2 H12 76.6780(11) 1_555 . 2_665 N H5 C2 H7 88.2651(6) 1_555 . 3_565 N H5 C2 H8 72.73280(20) 1_555 . 3_565 N H5 C2 H12 64.26910(20) 1_555 . 2_665 N H7 C2 H8 133.0651 3_565 . 3_565 N H7 C2 H12 131.73030(10) 3_565 . 2_665 N H8 C2 H12 8.7695 3_565 . 2_665 N C2 C3 C3 138.2312(6) 2_665 . 2_665 N C2 C3 C3 94.5064 2_665 . 3_565 N C2 C3 N2 65.11800(20) 2_665 . 1_555 N C2 C3 N2 90.9648(8) 2_665 . 2_665 N C2 C3 C6 86.0097(13) 2_665 . 1_555 N C2 C3 C6 37.9550(4) 2_665 . 3_565 N C2 C3 H4 41.6842(7) 2_665 . 2_665 N C2 C3 H6 160.9521 2_665 . 1_555 N C2 C3 H6 136.4698(4) 2_665 . 2_665 N C2 C3 H6 108.2085(10) 2_665 . 3_565 N C2 C3 H7 61.1980(8) 2_665 . 1_555 N C3 C3 C3 60.0 2_665 . 3_565 N C3 C3 N2 86.8423 2_665 . 1_555 N C3 C3 N2 91.4012 2_665 . 2_665 N C3 C3 C6 74.96890(30) 2_665 . 1_555 N C3 C3 C6 101.64050(20) 2_665 . 3_565 N C3 C3 H4 135.6012 2_665 . 2_665 N C3 C3 H6 57.2702(6) 2_665 . 1_555 N C3 C3 H6 43.2804(5) 2_665 . 2_665 N C3 C3 H6 84.75210(10) 2_665 . 3_565 N C3 C3 H7 160.29410(30) 2_665 . 1_555 N C3 C3 N2 29.64920(10) 3_565 . 1_555 N C3 C3 N2 141.1733(4) 3_565 . 2_665 N C3 C3 C6 110.6292(4) 3_565 . 1_555 N C3 C3 C6 61.6491(4) 3_565 . 3_565 N C3 C3 H4 75.6627 3_565 . 2_665 N C3 C3 H6 85.98850(10) 3_565 . 1_555 N C3 C3 H6 44.6390(5) 3_565 . 2_665 N C3 C3 H6 55.0209(7) 3_565 . 3_565 N C3 C3 H7 131.71880(10) 3_565 . 1_555 N N2 C3 N2 139.0400(10) 1_555 . 2_665 N N2 C3 C6 110.1978(10) 1_555 . 1_555 N N2 C3 C6 36.86250(30) 1_555 . 3_565 N N2 C3 H4 50.95520(10) 1_555 . 2_665 N N2 C3 H6 112.38270(20) 1_555 . 1_555 N N2 C3 H6 72.3976(6) 1_555 . 2_665 N N2 C3 H6 65.4143(11) 1_555 . 3_565 N N2 C3 H7 109.15260(10) 1_555 . 1_555 N N2 C3 C6 31.48610(10) 2_665 . 1_555 N N2 C3 C6 104.4740(13) 2_665 . 3_565 N N2 C3 H4 128.31450(20) 2_665 . 2_665 N N2 C3 H6 100.5852(9) 2_665 . 1_555 N N2 C3 H6 129.1314(4) 2_665 . 2_665 N N2 C3 H6 155.12230(10) 2_665 . 3_565 N N2 C3 H7 83.9416(4) 2_665 . 1_555 N C6 C3 C6 81.6425(15) 1_555 . 3_565 N C6 C3 H4 127.3260(6) 1_555 . 2_665 N C6 C3 H6 111.6768(13) 1_555 . 1_555 N C6 C3 H6 118.2466(7) 1_555 . 2_665 N C6 C3 H6 159.56709(30) 1_555 . 3_565 N C6 C3 H7 108.49990(30) 1_555 . 1_555 N C6 C3 H4 54.6161(7) 3_565 . 2_665 N C6 C3 H6 147.6317(5) 3_565 . 1_555 N C6 C3 H6 106.2523(9) 3_565 . 2_665 N C6 C3 H6 100.3729(14) 3_565 . 3_565 N C6 C3 H7 98.0630(4) 3_565 . 1_555 N H4 C3 H6 120.9836(7) 2_665 . 1_555 N H4 C3 H6 102.53840(20) 2_665 . 2_665 N H4 C3 H6 66.89760(30) 2_665 . 3_565 N H4 C3 H7 58.2738 2_665 . 1_555 N H6 C3 H6 41.3823(4) 1_555 . 2_665 N H6 C3 H6 56.9322(10) 1_555 . 3_565 N H6 C3 H7 104.7009(9) 1_555 . 1_555 N H6 C3 H6 41.5036(4) 2_665 . 3_565 N H6 C3 H7 129.4917(10) 2_665 . 1_555 N H6 C3 H7 91.4427(6) 3_565 . 1_555 N C2 C4 C5 82.5439(11) 2_665 . 2_665 N C2 C4 N2 60.5254(6) 2_665 . 1_555 N C2 C4 C6 43.60350(20) 2_665 . 3_565 N C2 C4 C7 87.5574(13) 2_665 . 1_555 N C2 C4 H8 66.35180(20) 2_665 . 1_555 N C2 C4 H9 164.29880(20) 2_665 . 1_555 N C2 C4 H10 156.32970(10) 2_665 . 2_665 N C2 C4 H11 94.9295(12) 2_665 . 2_665 N C2 C4 H12 17.17610(10) 2_665 . 3_565 N C2 C4 H13 142.8608(6) 2_665 . 3_565 N C5 C4 N2 98.4843(14) 2_665 . 1_555 N C5 C4 C6 61.4903(12) 2_665 . 3_565 N C5 C4 C7 13.93130(10) 2_665 . 1_555 N C5 C4 H8 118.62790(20) 2_665 . 1_555 N C5 C4 H9 113.0642(9) 2_665 . 1_555 N C5 C4 H10 88.5708(8) 2_665 . 2_665 N C5 C4 H11 44.3134(6) 2_665 . 2_665 N C5 C4 H12 90.5830(9) 2_665 . 3_565 N C5 C4 H13 112.03530(20) 2_665 . 3_565 N N2 C4 C6 40.89290(10) 1_555 . 3_565 N N2 C4 C7 112.1454(13) 1_555 . 1_555 N N2 C4 H8 108.3980(10) 1_555 . 1_555 N N2 C4 H9 113.09280(30) 1_555 . 1_555 N N2 C4 H10 99.5302(8) 1_555 . 2_665 N N2 C4 H11 140.1921(7) 1_555 . 2_665 N N2 C4 H12 73.8963(8) 1_555 . 3_565 N N2 C4 H13 83.0922 1_555 . 3_565 N C6 C4 C7 73.8418(12) 3_565 . 1_555 N C6 C4 H8 109.9386(4) 3_565 . 1_555 N C6 C4 H9 141.70740(10) 3_565 . 1_555 N C6 C4 H10 113.16230(30) 3_565 . 2_665 N C6 C4 H11 99.4589(7) 3_565 . 2_665 N C6 C4 H12 60.68480(30) 3_565 . 3_565 N C6 C4 H13 112.08380(10) 3_565 . 3_565 N C7 C4 H8 109.67290(30) 1_555 . 1_555 N C7 C4 H9 108.0224(10) 1_555 . 1_555 N C7 C4 H10 88.9889(9) 1_555 . 2_665 N C7 C4 H11 30.4689(6) 1_555 . 2_665 N C7 C4 H12 91.8191(11) 1_555 . 3_565 N C7 C4 H13 114.96580(30) 1_555 . 3_565 N H8 C4 H9 105.25930(20) 1_555 . 1_555 N H8 C4 H10 136.32220(10) 1_555 . 2_665 N H8 C4 H11 85.7317(8) 1_555 . 2_665 N H8 C4 H12 49.40150(10) 1_555 . 3_565 N H8 C4 H13 124.93840(10) 1_555 . 3_565 N H9 C4 H10 31.42200(10) 1_555 . 2_665 N H9 C4 H11 97.6869(9) 1_555 . 2_665 N H9 C4 H12 152.9778 1_555 . 3_565 N H9 C4 H13 31.07140(30) 1_555 . 3_565 N H10 C4 H11 93.8810(12) 2_665 . 2_665 N H10 C4 H12 173.1748 2_665 . 3_565 N H10 C4 H13 26.9043(6) 2_665 . 3_565 N H11 C4 H12 90.2347(12) 2_665 . 3_565 N H11 C4 H13 119.6980(5) 2_665 . 3_565 N H12 C4 H13 149.9689(7) 3_565 . 3_565 N C2 C5 C4 67.4511(11) 1_555 . 3_565 N C2 C5 N3 111.87810(30) 1_555 . 1_555 N C2 C5 N3 99.6567(8) 1_555 . 2_665 N C2 C5 C6 37.2017(7) 1_555 . 2_665 N C2 C5 C7 119.2542(12) 1_555 . 3_565 N C2 C5 C8 119.5430(13) 1_555 . 2_665 N C2 C5 H8 53.2606(5) 1_555 . 3_565 N C2 C5 H9 106.4202(7) 1_555 . 3_565 N C2 C5 H10 107.9895(9) 1_555 . 1_555 N C2 C5 H11 109.2114(13) 1_555 . 1_555 N C2 C5 H12 17.34570(30) 1_555 . 2_665 N C2 C5 H13 89.5790(12) 1_555 . 2_665 N C2 C5 H14 91.9598(15) 1_555 . 3_565 N C2 C5 H15 155.3210(4) 1_555 . 3_565 N C4 C5 N3 142.23599(10) 3_565 . 1_555 N C4 C5 N3 161.56560(20) 3_565 . 2_665 N C4 C5 C6 56.1381(9) 3_565 . 2_665 N C4 C5 C7 152.66690(30) 3_565 . 3_565 N C4 C5 C8 139.6297(6) 3_565 . 2_665 N C4 C5 H8 35.66150(30) 3_565 . 3_565 N C4 C5 H9 38.9858(4) 3_565 . 3_565 N C4 C5 H10 43.34040(10) 3_565 . 1_555 N C4 C5 H11 104.9174(11) 3_565 . 1_555 N C4 C5 H12 56.4145(8) 3_565 . 2_665 N C4 C5 H13 26.51690(20) 3_565 . 2_665 N C4 C5 H14 123.9503(7) 3_565 . 3_565 N C4 C5 H15 127.1603(9) 3_565 . 3_565 N N3 C5 N3 28.78280(10) 1_555 . 2_665 N N3 C5 C6 99.2043(6) 1_555 . 2_665 N N3 C5 C7 63.07500(20) 1_555 . 3_565 N N3 C5 C8 75.6492(5) 1_555 . 2_665 N N3 C5 H8 164.92731(20) 1_555 . 3_565 N N3 C5 H9 123.73290(10) 1_555 . 3_565 N N3 C5 H10 111.76880(10) 1_555 . 1_555 N N3 C5 H11 110.1892(11) 1_555 . 1_555 N N3 C5 H12 129.10159(10) 1_555 . 2_665 N N3 C5 H13 121.50290(20) 1_555 . 2_665 N N3 C5 H14 93.6245(6) 1_555 . 3_565 N N3 C5 H15 69.96060(30) 1_555 . 3_565 N N3 C5 C6 105.5539(8) 2_665 . 2_665 N N3 C5 C7 44.93600(10) 2_665 . 3_565 N N3 C5 C8 57.7506(4) 2_665 . 2_665 N N3 C5 H8 145.14270(20) 2_665 . 3_565 N N3 C5 H9 150.03490(10) 2_665 . 3_565 N N3 C5 H10 139.8911 2_665 . 1_555 N N3 C5 H11 91.5776(9) 2_665 . 1_555 N N3 C5 H12 113.9169(5) 2_665 . 2_665 N N3 C5 H13 149.92120(10) 2_665 . 2_665 N N3 C5 H14 67.5299(5) 2_665 . 3_565 N N3 C5 H15 69.8692(6) 2_665 . 3_565 N C6 C5 C7 145.9296(8) 2_665 . 3_565 N C6 C5 C8 153.0076(6) 2_665 . 2_665 N C6 C5 H8 67.5297(8) 2_665 . 3_565 N C6 C5 H9 87.3181(4) 2_665 . 3_565 N C6 C5 H10 81.8172(4) 2_665 . 1_555 N C6 C5 H11 143.5776(6) 2_665 . 1_555 N C6 C5 H12 45.7727(8) 2_665 . 2_665 N C6 C5 H13 65.8601(8) 2_665 . 2_665 N C6 C5 H14 128.5619(7) 2_665 . 3_565 N C6 C5 H15 165.4493(4) 2_665 . 3_565 N C7 C5 C8 13.04470(30) 3_565 . 2_665 N C7 C5 H8 123.9969(6) 3_565 . 3_565 N C7 C5 H9 126.7358(4) 3_565 . 3_565 N C7 C5 H10 130.89540(30) 3_565 . 1_555 N C7 C5 H11 47.9059(9) 3_565 . 1_555 N C7 C5 H12 121.7467(11) 3_565 . 2_665 N C7 C5 H13 148.0074 3_565 . 2_665 N C7 C5 H14 35.7249(4) 3_565 . 3_565 N C7 C5 H15 37.9431(9) 3_565 . 3_565 N C8 C5 H8 112.6696(8) 2_665 . 3_565 N C8 C5 H9 117.85970(20) 2_665 . 3_565 N C8 C5 H10 124.92220(20) 2_665 . 1_555 N C8 C5 H11 34.9207(6) 2_665 . 1_555 N C8 C5 H12 117.5753(12) 2_665 . 2_665 N C8 C5 H13 139.52721(20) 2_665 . 2_665 N C8 C5 H14 28.95220(20) 2_665 . 3_565 N C8 C5 H15 35.8627(9) 2_665 . 3_565 N H8 C5 H9 64.73780(10) 3_565 . 3_565 N H8 C5 H10 74.54030(20) 3_565 . 1_555 N H8 C5 H11 79.9686(13) 3_565 . 1_555 N H8 C5 H12 36.21180(20) 3_565 . 2_665 N H8 C5 H13 60.9028(4) 3_565 . 2_665 N H8 C5 H14 89.7327(9) 3_565 . 3_565 N H8 C5 H15 124.3314(5) 3_565 . 3_565 N H9 C5 H10 13.948 3_565 . 1_555 N H9 C5 H11 93.52470(30) 3_565 . 1_555 N H9 C5 H12 94.5745(4) 3_565 . 2_665 N H9 C5 H13 21.6873(4) 3_565 . 2_665 N H9 C5 H14 124.91540(10) 3_565 . 3_565 N H9 C5 H15 90.8397(4) 3_565 . 3_565 N H10 C5 H11 105.57190(30) 1_555 . 1_555 N H10 C5 H12 99.5229(7) 1_555 . 2_665 N H10 C5 H13 18.42200(30) 1_555 . 2_665 N H10 C5 H14 137.51180(10) 1_555 . 3_565 N H10 C5 H15 93.0469(6) 1_555 . 3_565 N H11 C5 H12 97.9745(14) 1_555 . 2_665 N H11 C5 H13 112.4305(7) 1_555 . 2_665 N H11 C5 H14 32.0155(4) 1_555 . 3_565 N H11 C5 H15 50.9360(10) 1_555 . 3_565 N H12 C5 H13 81.6011(9) 2_665 . 2_665 N H12 C5 H14 88.6233(14) 2_665 . 3_565 N H12 C5 H15 148.7656(5) 2_665 . 3_565 N H13 C5 H14 141.21440(30) 2_665 . 3_565 N H13 C5 H15 110.7924(9) 2_665 . 3_565 N H14 C5 H15 63.4755(10) 3_565 . 3_565 N C1 N1 C1 110.6163(4) 1_555 . 2_555 N C1 N1 C1 112.6920(4) 1_555 . 3_555 N C1 N1 C1 86.10040(30) 1_555 . -4_556 N C1 N1 C1 26.0411 1_555 . -5_556 N C1 N1 C1 126.1722(7) 1_555 . -6_556 N C1 N1 N1 39.20950(20) 1_555 . 2_555 N C1 N1 N1 95.7108 1_555 . 3_555 N C1 N1 N1 71.5120(4) 1_555 . -4_557 N C1 N1 N1 73.6537(4) 1_555 . -5_557 N C1 N1 N1 72.9295(4) 1_555 . -6_557 N C1 N1 H2 97.52220(20) 1_555 . -4_557 N C1 N1 H2 43.6492(6) 1_555 . -5_557 N C1 N1 H2 147.64900(10) 1_555 . -6_557 N C1 N1 C1 112.4176(4) 2_555 . 3_555 N C1 N1 C1 127.6574(8) 2_555 . -4_556 N C1 N1 C1 84.62590(30) 2_555 . -5_556 N C1 N1 C1 26.1854 2_555 . -6_556 N C1 N1 N1 82.7089 2_555 . 2_555 N C1 N1 N1 27.69190(20) 2_555 . 3_555 N C1 N1 N1 72.7063(4) 2_555 . -4_557 N C1 N1 N1 71.3172(4) 2_555 . -5_557 N C1 N1 N1 73.4660(4) 2_555 . -6_557 N C1 N1 H2 150.39600(10) 2_555 . -4_557 N C1 N1 H2 95.65700(20) 2_555 . -5_557 N C1 N1 H2 43.8451(6) 2_555 . -6_557 N C1 N1 C1 26.6747 3_555 . -4_556 N C1 N1 C1 127.5824(8) 3_555 . -5_556 N C1 N1 C1 86.30960(30) 3_555 . -6_556 N C1 N1 N1 151.55200(20) 3_555 . 2_555 N C1 N1 N1 139.76151(20) 3_555 . 3_555 N C1 N1 N1 75.0402(5) 3_555 . -4_557 N C1 N1 N1 74.2947(5) 3_555 . -5_557 N C1 N1 N1 72.8943(4) 3_555 . -6_557 N C1 N1 H2 44.7542(7) 3_555 . -4_557 N C1 N1 H2 150.01830(10) 3_555 . -5_557 N C1 N1 H2 97.75890(20) 3_555 . -6_557 N C1 N1 C1 103.6460(7) -4_556 . -5_556 N C1 N1 C1 104.2507(7) -4_556 . -6_556 N C1 N1 N1 125.22490(20) -4_557 . 2_555 N C1 N1 N1 153.0413(5) -4_557 . 3_555 N C1 N1 N1 66.3784(6) -4_557 . -4_557 N C1 N1 N1 66.6421(6) -4_557 . -5_557 N C1 N1 N1 64.6340(6) -4_557 . -6_557 N C1 N1 H2 43.1417(10) -4_557 . -4_557 N C1 N1 H2 125.10940(20) -4_557 . -5_557 N C1 N1 H2 124.24330(20) -4_557 . -6_557 N C1 N1 C1 102.5345(7) -5_556 . -6_556 N C1 N1 N1 26.2774(5) -5_557 . 2_555 N C1 N1 N1 71.31980(10) -5_557 . 3_555 N C1 N1 N1 63.1192(5) -5_557 . -4_557 N C1 N1 N1 64.8612(6) -5_557 . -5_557 N C1 N1 N1 65.1286(6) -5_557 . -6_557 N C1 N1 H2 123.42020(20) -5_557 . -4_557 N C1 N1 H2 42.0578(10) -5_557 . -5_557 N C1 N1 H2 123.53800(20) -5_557 . -6_557 N C1 N1 N1 107.24480(10) -6_557 . 2_555 N C1 N1 N1 53.53740(20) -6_557 . 3_555 N C1 N1 N1 65.6402(6) -6_557 . -4_557 N C1 N1 N1 63.6400(5) -6_557 . -5_557 N C1 N1 N1 65.3962(6) -6_557 . -6_557 N C1 N1 H2 126.17220(20) -6_557 . -4_557 N C1 N1 H2 121.67520(20) -6_557 . -5_557 N C1 N1 H2 42.4342(10) -6_557 . -6_557 N N1 N1 N1 60.0 2_555 . 3_555 N N1 N1 N1 87.70810(10) 2_555 . -4_557 N N1 N1 N1 89.1979 2_555 . -5_557 N N1 N1 N1 89.828 2_555 . -6_557 N N1 N1 H2 126.46600(10) 2_555 . -4_557 N N1 N1 H2 19.2498(4) 2_555 . -5_557 N N1 N1 H2 109.1642 2_555 . -6_557 N N1 N1 N1 88.6251 3_555 . -4_557 N N1 N1 N1 87.99440(10) 3_555 . -5_557 N N1 N1 N1 90.1146 3_555 . -6_557 N N1 N1 H2 160.2480(4) 3_555 . -4_557 N N1 N1 H2 69.43280(10) 3_555 . -5_557 N N1 N1 H2 52.32880(10) 3_555 . -6_557 N N1 N1 N1 2.17690(10) -4_557 . -5_557 N N1 N1 N1 2.17720(10) -4_557 . -6_557 N N1 N1 H2 109.4628(4) -4_557 . -4_557 N N1 N1 H2 105.1536(5) -4_557 . -5_557 N N1 N1 H2 108.0691(4) -4_557 . -6_557 N N1 N1 N1 2.17750(10) -5_557 . -6_557 N N1 N1 H2 109.7802(4) -5_557 . -4_557 N N1 N1 H2 106.8498(4) -5_557 . -5_557 N N1 N1 H2 106.0742(5) -5_557 . -6_557 N N1 N1 H2 107.7591(4) -6_557 . -4_557 N N1 N1 H2 107.1790(4) -6_557 . -5_557 N N1 N1 H2 107.8193(4) -6_557 . -6_557 N H2 N1 H2 111.4661(4) -4_557 . -5_557 N H2 N1 H2 112.2267(4) -4_557 . -6_557 N H2 N1 H2 110.1622(4) -5_557 . -6_557 N C5 N3 C5 130.0177(8) 1_555 . 3_565 N C5 N3 N3 44.95980(10) 1_555 . 2_665 N C5 N3 N3 101.7204 1_555 . 3_565 N C5 N3 C6 105.3436(10) 1_555 . 1_555 N C5 N3 C7 107.48690(10) 1_555 . 1_555 N C5 N3 C7 134.73511(10) 1_555 . 2_665 N C5 N3 C7 33.4118(7) 1_555 . 3_565 N C5 N3 C8 113.93700(30) 1_555 . 1_555 N C5 N3 H11 128.05009(10) 1_555 . 3_565 N C5 N3 H14 97.54930(30) 1_555 . 2_665 N C5 N3 N3 153.7201(5) 3_565 . 2_665 N C5 N3 N3 106.25740(10) 3_565 . 3_565 N C5 N3 C6 30.14260(20) 3_565 . 1_555 N C5 N3 C7 108.08370(10) 3_565 . 1_555 N C5 N3 C7 48.7136(10) 3_565 . 2_665 N C5 N3 C7 162.57010(10) 3_565 . 3_565 N C5 N3 C8 83.4688(11) 3_565 . 1_555 N C5 N3 H11 43.9264(7) 3_565 . 3_565 N C5 N3 H14 72.4503(6) 3_565 . 2_665 N N3 N3 N3 60.0 2_665 . 3_565 N N3 N3 C6 125.2048(7) 2_665 . 1_555 N N3 N3 C7 63.3395 2_665 . 1_555 N N3 N3 C7 157.2638(5) 2_665 . 2_665 N N3 N3 C7 29.24310(10) 2_665 . 3_565 N N3 N3 C8 122.7648(6) 2_665 . 1_555 N N3 N3 H11 162.04111(30) 2_665 . 3_565 N N3 N3 H14 130.11490(20) 2_665 . 2_665 N N3 N3 C6 99.44430(20) 3_565 . 1_555 N N3 N3 C7 11.58650(30) 3_565 . 1_555 N N3 N3 C7 122.70080(10) 3_565 . 2_665 N N3 N3 C7 86.6936 3_565 . 3_565 N N3 N3 C8 123.1418(6) 3_565 . 1_555 N N3 N3 H11 130.22510(10) 3_565 . 3_565 N N3 N3 H14 154.6346(4) 3_565 . 2_665 N C6 N3 C7 106.89580(20) 1_555 . 1_555 N C6 N3 C7 77.4955(12) 1_555 . 2_665 N C6 N3 C7 137.8233(4) 1_555 . 3_565 N C6 N3 C8 111.0782(13) 1_555 . 1_555 N C6 N3 H11 70.7864(10) 1_555 . 3_565 N C6 N3 H14 91.1101(9) 1_555 . 2_665 N C7 N3 C7 114.8477(4) 1_555 . 2_665 N C7 N3 C7 86.97330(10) 1_555 . 3_565 N C7 N3 C8 111.6563(9) 1_555 . 1_555 N C7 N3 H11 123.49160(30) 1_555 . 3_565 N C7 N3 H14 143.4333(7) 1_555 . 2_665 N C7 N3 C7 133.0744(6) 2_665 . 3_565 N C7 N3 C8 34.86790(10) 2_665 . 1_555 N C7 N3 H11 10.08670(10) 2_665 . 3_565 N C7 N3 H14 37.52380(10) 2_665 . 2_665 N C7 N3 C8 99.3926(7) 3_565 . 1_555 N C7 N3 H11 133.8158(4) 3_565 . 3_565 N C7 N3 H14 100.88650(30) 3_565 . 2_665 N C8 N3 H11 40.32660(30) 1_555 . 3_565 N C8 N3 H14 32.03790(20) 1_555 . 2_665 N H11 N3 H14 33.71 3_565 . 2_665 N C2 N2 C2 135.8117(6) 1_555 . 2_665 N C2 N2 C3 108.07350(10) 1_555 . 1_555 N C2 N2 C3 61.0666(7) 1_555 . 3_565 N C2 N2 C4 106.0695(10) 1_555 . 1_555 N C2 N2 C6 100.5828(10) 1_555 . 3_565 N C2 N2 H4 179.0995 1_555 . 2_665 N C2 N2 H6 109.26750(30) 1_555 . 3_565 N C2 N2 H7 52.5552(9) 1_555 . 3_565 N C2 N2 H13 93.3239(7) 1_555 . 3_565 N C2 N2 C3 53.8729(4) 2_665 . 1_555 N C2 N2 C3 112.38850(30) 2_665 . 3_565 N C2 N2 C4 59.44310(20) 2_665 . 1_555 N C2 N2 C6 45.64650(20) 2_665 . 3_565 N C2 N2 H4 45.0106(6) 2_665 . 2_665 N C2 N2 H6 86.4718(8) 2_665 . 3_565 N C2 N2 H7 167.12601(20) 2_665 . 3_565 N C2 N2 H13 79.9302(5) 2_665 . 3_565 N C3 N2 C3 58.94970(10) 1_555 . 3_565 N C3 N2 C4 110.73980(20) 1_555 . 1_555 N C3 N2 C6 87.1548(7) 1_555 . 3_565 N C3 N2 H4 72.07240(10) 1_555 . 2_665 N C3 N2 H6 46.35150(30) 1_555 . 3_565 N C3 N2 H7 116.9347(6) 1_555 . 3_565 N C3 N2 H13 131.05330(10) 1_555 . 3_565 N C3 N2 C4 154.15530(10) 3_565 . 1_555 N C3 N2 C6 127.5921(4) 3_565 . 3_565 N C3 N2 H4 118.5113(7) 3_565 . 2_665 N C3 N2 H6 49.6280(4) 3_565 . 3_565 N C3 N2 H7 60.6872(4) 3_565 . 3_565 N C3 N2 H13 153.3262 3_565 . 3_565 N C4 N2 C6 28.0937(5) 1_555 . 3_565 N C4 N2 H4 74.6427(10) 1_555 . 2_665 N C4 N2 H6 142.7034(7) 1_555 . 3_565 N C4 N2 H7 131.7464(4) 1_555 . 3_565 N C4 N2 H13 20.64870(30) 1_555 . 3_565 N C6 N2 H4 80.3067(10) 3_565 . 2_665 N C6 N2 H6 130.1860(11) 3_565 . 3_565 N C6 N2 H7 147.1924 3_565 . 3_565 N C6 N2 H13 45.0727(8) 3_565 . 3_565 N H4 N2 H6 70.1551(4) 2_665 . 3_565 N H4 N2 H7 126.5601(9) 2_665 . 3_565 N H4 N2 H13 87.2006(7) 2_665 . 3_565 N H6 N2 H7 80.9188(11) 3_565 . 3_565 N H6 N2 H13 156.9999(4) 3_565 . 3_565 N H7 N2 H13 111.0977(7) 3_565 . 3_565 N Al2 O1 P1 144.2(12) 6_564 . 1_555 N Al2 O1 Si1 144.2(12) 6_564 . 1_555 N P1 O1 Si1 0.0 1_555 . 1_555 N Al1 O2 P2 144.3(12) 1_555 . 6_665 N Al1 O2 Si2 144.3(12) 1_555 . 6_665 N P2 O2 Si2 0.0 6_665 . 6_665 N Al1 O3 P1 148.0(5) 6_564 . 1_555 N Al1 O3 Si1 148.0(5) 6_564 . 1_555 N P1 O3 Si1 0.0 1_555 . 1_555 N Al2 O4 P2 146.7(5) 6_564 . 1_555 N Al2 O4 Si2 146.7(5) 6_564 . 1_555 N P2 O4 Si2 0.0 1_555 . 1_555 N Al1 O5 P1 152.2(6) 4_544 . 1_655 N Al1 O5 Si1 152.2(6) 4_544 . 1_655 N P1 O5 Si1 0.0 1_655 . 1_655 N Al2 O6 P2 139.7(6) -1_666 . 1_555 N Al2 O6 Si2 139.7(6) -1_666 . 1_555 N P2 O6 Si2 0.0 1_555 . 1_555 N Al2 O7 P2 156.6(7) 4_554 . 1_555 N Al2 O7 Si2 156.6(7) 4_554 . 1_555 N P2 O7 Si2 0.0 1_555 . 1_555 N Al1 O8 P1 145.1(6) -5_456 . 1_555 N Al1 O8 Si1 145.1(6) -5_456 . 1_555 N P1 O8 Si1 0.0 1_555 . 1_555 N O1 P1 O3 112.4(10) 1_555 . 1_555 N O1 P1 O5 103.6(5) 1_555 . 1_455 N O1 P1 O8 104.4(6) 1_555 . 1_555 N O3 P1 O5 116.21(34) 1_555 . 1_455 N O3 P1 O8 113.6(7) 1_555 . 1_555 N O5 P1 O8 105.5(10) 1_455 . 1_555 N O2 P2 O4 112.3(9) 6_564 . 1_555 N O2 P2 O6 102.0(6) 6_564 . 1_555 N O2 P2 O7 106.5(5) 6_564 . 1_555 N O4 P2 O6 113.4(4) 1_555 . 1_555 N O4 P2 O7 111.68(27) 1_555 . 1_555 N O6 P2 O7 110.3(7) 1_555 . 1_555 N O1 Si1 O3 112.4(10) 1_555 . 1_555 N O1 Si1 O5 103.6(5) 1_555 . 1_455 N O1 Si1 O8 104.4(6) 1_555 . 1_555 N O3 Si1 O5 116.21(34) 1_555 . 1_455 N O3 Si1 O8 113.6(7) 1_555 . 1_555 N O5 Si1 O8 105.5(10) 1_455 . 1_555 N O2 Si2 O4 112.3(9) 6_564 . 1_555 N O2 Si2 O6 102.0(6) 6_564 . 1_555 N O2 Si2 O7 106.5(5) 6_564 . 1_555 N O4 Si2 O6 113.4(4) 1_555 . 1_555 N O4 Si2 O7 111.68(27) 1_555 . 1_555 N O6 Si2 O7 110.3(7) 1_555 . 1_555 N C1 H1 H3 42.39250(10) 1_555 . -5_557 N C1 H2 C1 35.3896(7) 1_555 . -5_556 N C1 H2 N1 67.64440(30) 1_555 . -4_557 N C1 H2 N1 68.08900(30) 1_555 . -5_557 N C1 H2 N1 67.96290(30) 1_555 . -6_557 N C1 H2 H3 54.0077(9) 1_555 . -5_557 N C1 H2 N1 62.97510(30) -5_557 . -4_557 N C1 H2 N1 63.17650(30) -5_557 . -5_557 N C1 H2 N1 63.95040(30) -5_557 . -6_557 N C1 H2 H3 65.8458(10) -5_557 . -5_557 N N1 H2 N1 0.0 -4_557 . -5_557 N N1 H2 N1 1.2051 -4_557 . -6_557 N N1 H2 H3 121.2721(12) -4_557 . -5_557 N N1 H2 N1 1.403 -5_557 . -6_557 N N1 H2 H3 121.6859(12) -5_557 . -5_557 N N1 H2 H3 121.7120(12) -6_557 . -5_557 N C2 C6 C3 88.4467(10) 3_565 . 1_555 N C2 C6 C3 49.9818(4) 3_565 . 2_665 N C2 C6 C4 107.43830(30) 3_565 . 2_665 N C2 C6 C5 116.1069(6) 3_565 . 3_565 N C2 C6 N3 105.4006(8) 3_565 . 1_555 N C2 C6 N2 90.0995(12) 3_565 . 2_665 N C2 C6 C7 106.4906(9) 3_565 . 2_665 N C2 C6 H4 44.84140(20) 3_565 . 3_565 N C2 C6 H8 65.30220(10) 3_565 . 2_665 N C2 C6 H10 140.32829(20) 3_565 . 3_565 N C2 C6 H12 25.5816 3_565 . 1_555 N C2 C6 H13 129.01540(10) 3_565 . 1_555 N C3 C6 C3 43.3820(7) 1_555 . 2_665 N C3 C6 C4 131.16080(10) 1_555 . 2_665 N C3 C6 C5 148.7017(6) 1_555 . 3_565 N C3 C6 N3 113.1262(13) 1_555 . 1_555 N C3 C6 N2 20.9219(4) 1_555 . 2_665 N C3 C6 C7 141.7045(7) 1_555 . 2_665 N C3 C6 H4 69.6480(14) 1_555 . 3_565 N C3 C6 H8 126.4011(7) 1_555 . 2_665 N C3 C6 H10 114.5384(6) 1_555 . 3_565 N C3 C6 H12 107.3174(10) 1_555 . 1_555 N C3 C6 H13 108.71370(20) 1_555 . 1_555 N C3 C6 C4 148.78360(20) 2_665 . 2_665 N C3 C6 C5 142.3595(6) 2_665 . 3_565 N C3 C6 N3 100.9521(14) 2_665 . 1_555 N C3 C6 N2 55.9827(10) 2_665 . 2_665 N C3 C6 C7 124.9277(10) 2_665 . 2_665 N C3 C6 H4 59.3685(10) 2_665 . 3_565 N C3 C6 H8 110.84510(30) 2_665 . 2_665 N C3 C6 H10 156.85170(10) 2_665 . 3_565 N C3 C6 H12 74.4219(4) 2_665 . 1_555 N C3 C6 H13 145.7309(4) 2_665 . 1_555 N C4 C6 C5 62.37160(30) 2_665 . 3_565 N C4 C6 N3 106.6428(12) 2_665 . 1_555 N C4 C6 N2 111.0134(4) 2_665 . 2_665 N C4 C6 C7 78.5340(7) 2_665 . 2_665 N C4 C6 H4 89.4690(9) 2_665 . 3_565 N C4 C6 H8 42.15290(20) 2_665 . 2_665 N C4 C6 H10 33.11400(10) 2_665 . 3_565 N C4 C6 H12 81.95850(30) 2_665 . 1_555 N C4 C6 H13 27.6922 2_665 . 1_555 N C5 C6 N3 44.3035(9) 3_565 . 1_555 N C5 C6 N2 153.7854(6) 3_565 . 2_665 N C5 C6 C7 17.4407(4) 3_565 . 2_665 N C5 C6 H4 141.4720(8) 3_565 . 3_565 N C5 C6 H8 83.33350(20) 3_565 . 2_665 N C5 C6 H10 58.9466(5) 3_565 . 3_565 N C5 C6 H12 102.3773(5) 3_565 . 1_555 N C5 C6 H13 71.84140(20) 3_565 . 1_555 N N3 C6 N2 132.4211(9) 1_555 . 2_665 N N3 C6 C7 29.4042(5) 1_555 . 2_665 N N3 C6 H4 150.0318(5) 1_555 . 3_565 N N3 C6 H8 118.4576(5) 1_555 . 2_665 N N3 C6 H10 94.9803(12) 1_555 . 3_565 N N3 C6 H12 111.66690(30) 1_555 . 1_555 N N3 C6 H13 110.3310(9) 1_555 . 1_555 N N2 C6 C7 157.7936(5) 2_665 . 2_665 N N2 C6 H4 58.1264(12) 2_665 . 3_565 N N2 C6 H8 108.9483(4) 2_665 . 2_665 N N2 C6 H10 100.8767(9) 2_665 . 3_565 N N2 C6 H12 101.5566(10) 2_665 . 1_555 N N2 C6 H13 91.6192(5) 2_665 . 1_555 N C7 C6 H4 143.8004(8) 2_665 . 3_565 N C7 C6 H8 91.6461 2_665 . 2_665 N C7 C6 H10 75.9029(9) 2_665 . 3_565 N C7 C6 H12 99.6049(6) 2_665 . 1_555 N C7 C6 H13 89.2224(6) 2_665 . 1_555 N H4 C6 H8 58.6497(6) 3_565 . 2_665 N H4 C6 H10 111.2473(7) 3_565 . 3_565 N H4 C6 H12 44.52440(20) 3_565 . 1_555 N H4 C6 H13 95.7477(4) 3_565 . 1_555 N H8 C6 H10 75.09300(10) 2_665 . 3_565 N H8 C6 H12 39.94730(10) 2_665 . 1_555 N H8 C6 H13 66.078 2_665 . 1_555 N H10 C6 H12 115.01600(20) 3_565 . 1_555 N H10 C6 H13 15.56550(20) 3_565 . 1_555 N H12 C6 H13 105.32900(10) 1_555 . 1_555 N C4 C7 C5 13.40190(20) 1_555 . 2_665 N C4 C7 N3 110.6710(9) 1_555 . 1_555 N C4 C7 N3 96.2299(6) 1_555 . 2_665 N C4 C7 N3 99.5662(11) 1_555 . 3_565 N C4 C7 C6 27.6243(5) 1_555 . 3_565 N C4 C7 C8 142.2891(7) 1_555 . 3_565 N C4 C7 H11 69.7663(6) 1_555 . 2_665 N C4 C7 H14 108.93310(30) 1_555 . 1_555 N C4 C7 H15 109.0630(13) 1_555 . 1_555 N C4 C7 H16 106.5890(6) 1_555 . 3_565 N C4 C7 H17 104.4039(15) 1_555 . 3_565 N C5 C7 N3 97.4108(7) 2_665 . 1_555 N C5 C7 N3 83.5132(4) 2_665 . 2_665 N C5 C7 N3 86.3504(9) 2_665 . 3_565 N C5 C7 C6 16.62960(30) 2_665 . 3_565 N C5 C7 C8 155.6836(5) 2_665 . 3_565 N C5 C7 H11 83.0593(4) 2_665 . 2_665 N C5 C7 H14 117.50410(10) 2_665 . 1_555 N C5 C7 H15 114.2079(13) 2_665 . 1_555 N C5 C7 H16 117.3047(4) 2_665 . 3_565 N C5 C7 H17 114.7850(13) 2_665 . 3_565 N N3 C7 N3 29.9668 1_555 . 2_665 N N3 C7 N3 11.14960(20) 1_555 . 3_565 N N3 C7 C6 84.2355(4) 1_555 . 3_565 N N3 C7 C8 106.50090(20) 1_555 . 3_565 N N3 C7 H11 164.8457 1_555 . 2_665 N N3 C7 H14 111.71540(10) 1_555 . 1_555 N N3 C7 H15 111.92960(10) 1_555 . 1_555 N N3 C7 H16 122.93060(10) 1_555 . 3_565 N N3 C7 H17 134.66270(30) 1_555 . 3_565 N N3 C7 N3 28.056 2_665 . 3_565 N N3 C7 C6 76.66010(30) 2_665 . 3_565 N N3 C7 C8 119.72920(10) 2_665 . 3_565 N N3 C7 H11 162.43600(10) 2_665 . 2_665 N N3 C7 H14 141.39900(10) 2_665 . 1_555 N N3 C7 H15 94.0253(4) 2_665 . 1_555 N N3 C7 H16 151.679 2_665 . 3_565 N N3 C7 H17 120.4455 2_665 . 3_565 N N3 C7 C6 73.1003(7) 3_565 . 3_565 N N3 C7 C8 117.3989(4) 3_565 . 3_565 N N3 C7 H11 160.26939(30) 3_565 . 2_665 N N3 C7 H14 116.26640(20) 3_565 . 1_555 N N3 C7 H15 118.3473(4) 3_565 . 1_555 N N3 C7 H16 128.29590(20) 3_565 . 3_565 N N3 C7 H17 143.1647 3_565 . 3_565 N C6 C7 C8 162.0903(4) 3_565 . 3_565 N C6 C7 H11 93.13190(20) 3_565 . 2_665 N C6 C7 H14 113.85220(20) 3_565 . 1_555 N C6 C7 H15 129.1492(10) 3_565 . 1_555 N C6 C7 H16 117.5807(4) 3_565 . 3_565 N C6 C7 H17 131.3361(10) 3_565 . 3_565 N C8 C7 H11 72.71120(10) 3_565 . 2_665 N C8 C7 H14 49.15360(20) 3_565 . 1_555 N C8 C7 H15 60.8078(12) 3_565 . 1_555 N C8 C7 H16 44.5562 3_565 . 3_565 N C8 C7 H17 49.1201(10) 3_565 . 3_565 N H11 C7 H14 55.8512 2_665 . 1_555 N H11 C7 H15 81.26130(10) 2_665 . 1_555 N H11 C7 H16 45.88500(10) 2_665 . 3_565 N H11 C7 H17 56.50080(30) 2_665 . 3_565 N H14 C7 H15 104.2985(9) 1_555 . 1_555 N H14 C7 H16 12.3619 1_555 . 3_565 N H14 C7 H17 81.7262(5) 1_555 . 3_565 N H15 C7 H16 94.1221(9) 1_555 . 3_565 N H15 C7 H17 26.4392(4) 1_555 . 3_565 N H16 C7 H17 70.2557(5) 3_565 . 3_565 N C5 C8 N3 38.7807(7) 3_565 . 1_555 N C5 C8 C7 11.27170(20) 3_565 . 2_665 N C5 C8 C9 156.2651(5) 3_565 . 1_555 N C5 C8 H11 36.1854(6) 3_565 . 3_565 N C5 C8 H14 68.0809(12) 3_565 . 2_665 N C5 C8 H15 65.3713(5) 3_565 . 2_665 N C5 C8 H16 89.3999(8) 3_565 . 1_555 N C5 C8 H17 82.2048(8) 3_565 . 1_555 N N3 C8 C7 27.7333(5) 1_555 . 2_665 N N3 C8 C9 118.1559(12) 1_555 . 1_555 N N3 C8 H11 74.0999(13) 1_555 . 3_565 N N3 C8 H14 80.1677(13) 1_555 . 2_665 N N3 C8 H15 77.09020(20) 1_555 . 2_665 N N3 C8 H16 108.8168(11) 1_555 . 1_555 N N3 C8 H17 108.89970(20) 1_555 . 1_555 N C7 C8 C9 145.0456(7) 2_665 . 1_555 N C7 C8 H11 47.4036(8) 2_665 . 3_565 N C7 C8 H14 72.6208(13) 2_665 . 2_665 N C7 C8 H15 65.9519(5) 2_665 . 2_665 N C7 C8 H16 96.8852(10) 2_665 . 1_555 N C7 C8 H17 88.5733(7) 2_665 . 1_555 N C9 C8 H11 167.54840(10) 1_555 . 3_565 N C9 C8 H14 121.2983(9) 1_555 . 2_665 N C9 C8 H15 109.9882(4) 1_555 . 2_665 N C9 C8 H16 108.0816(4) 1_555 . 1_555 N C9 C8 H17 107.8937(10) 1_555 . 1_555 N H11 C8 H14 56.0064(8) 3_565 . 2_665 N H11 C8 H15 73.65400(20) 3_565 . 2_665 N H11 C8 H16 63.43300(20) 3_565 . 1_555 N H11 C8 H17 67.5919(9) 3_565 . 1_555 N H14 C8 H15 128.6967(6) 2_665 . 2_665 N H14 C8 H16 28.83490(30) 2_665 . 1_555 N H14 C8 H17 117.80970(10) 2_665 . 1_555 N H15 C8 H16 132.04311(10) 2_665 . 1_555 N H15 C8 H17 36.18830(10) 2_665 . 1_555 N H16 C8 H17 104.09080(20) 1_555 . 1_555 N C8 C9 C9 109.8268(14) 1_555 . -6_557 N C8 C9 H15 66.8589(14) 1_555 . 3_565 N C8 C9 H18 108.5841(8) 1_555 . 1_555 N C8 C9 H19 111.01710(20) 1_555 . 1_555 N C8 C9 H19 94.13910(30) 1_555 . 2_665 N C8 C9 H19 87.6669(7) 1_555 . 3_565 N C8 C9 H19 126.1935(8) 1_555 . -4_667 N C8 C9 H19 98.5651(9) 1_555 . -6_557 N C9 C9 H15 167.60770(20) -6_557 . 3_565 N C9 C9 H18 134.1661(4) -6_557 . 1_555 N C9 C9 H19 83.3927(4) -6_557 . 1_555 N C9 C9 H19 72.45200(10) -6_557 . 2_665 N C9 C9 H19 55.3973 -6_557 . 3_565 N C9 C9 H19 58.7771(8) -6_557 . -4_667 N C9 C9 H19 47.78540(30) -6_557 . -6_557 N H15 C9 H18 56.05260(20) 3_565 . 1_555 N H15 C9 H19 86.7867(6) 3_565 . 1_555 N H15 C9 H19 95.60510(30) 3_565 . 2_665 N H15 C9 H19 112.21060(20) 3_565 . 3_565 N H15 C9 H19 112.6740(10) 3_565 . -4_667 N H15 C9 H19 120.0258(5) 3_565 . -6_557 N H18 C9 H19 105.10350(10) 1_555 . 1_555 N H18 C9 H19 128.1509 1_555 . 2_665 N H18 C9 H19 149.5667 1_555 . 3_565 N H18 C9 H19 113.58200(10) 1_555 . -4_667 N H18 C9 H19 144.87540(10) 1_555 . -6_557 N H19 C9 H19 24.0297 1_555 . 2_665 N H19 C9 H19 44.46380(10) 1_555 . 3_565 N H19 C9 H19 26.6923(4) 1_555 . -4_667 N H19 C9 H19 42.63520(10) 1_555 . -6_557 N H19 C9 H19 22.019 2_665 . 3_565 N H19 C9 H19 32.8093(4) 2_665 . -4_667 N H19 C9 H19 24.97510(20) 2_665 . -6_557 N H19 C9 H19 40.52160(10) 3_565 . -4_667 N H19 C9 H19 11.49920(20) 3_565 . -6_557 N H19 C9 H19 31.73190(10) -4_667 . -6_557 N C2 H4 C3 54.0594(5) 1_555 . 3_565 N C2 H4 N2 75.2501(4) 1_555 . 3_565 N C2 H4 C6 43.5853(8) 1_555 . 2_665 N C2 H4 H7 58.0480(9) 1_555 . 3_565 N C2 H4 H8 65.2610(13) 1_555 . 3_565 N C2 H4 H12 25.1896(4) 1_555 . 2_665 N C3 H4 N2 56.9725 3_565 . 3_565 N C3 H4 C6 66.0154(4) 3_565 . 2_665 N C3 H4 H7 40.47920(10) 3_565 . 3_565 N C3 H4 H8 117.1074(7) 3_565 . 3_565 N C3 H4 H12 78.91360(10) 3_565 . 2_665 N N2 H4 C6 41.56690(20) 3_565 . 2_665 N N2 H4 H7 97.39180(10) 3_565 . 3_565 N N2 H4 H8 95.0938(9) 3_565 . 3_565 N N2 H4 H12 84.8083(7) 3_565 . 2_665 N C6 H4 H7 94.08370(30) 2_665 . 3_565 N C6 H4 H8 59.2510(13) 2_665 . 3_565 N C6 H4 H12 44.0733(9) 2_665 . 2_665 N H7 H4 H8 115.79030(10) 3_565 . 3_565 N H7 H4 H12 78.6600(7) 3_565 . 2_665 N H8 H4 H12 40.3287(9) 3_565 . 2_665 N C2 H5 H8 64.80030(20) 1_555 . 3_565 N C2 H5 H12 26.30240(10) 1_555 . 2_665 N H8 H5 H12 38.53220(10) 3_565 . 2_665 N C3 H6 C3 67.7090(13) 1_555 . 2_665 N C3 H6 C3 50.7311(6) 1_555 . 3_565 N C3 H6 N2 29.7869(6) 1_555 . 2_665 N C3 H6 H6 95.44910(10) 1_555 . 2_665 N C3 H6 H6 62.9253(5) 1_555 . 3_565 N C3 H6 C3 50.6089(6) 2_665 . 3_565 N C3 H6 N2 68.2342(14) 2_665 . 2_665 N C3 H6 H6 60.1425(5) 2_665 . 2_665 N C3 H6 H6 93.74010(10) 2_665 . 3_565 N C3 H6 N2 75.5923(11) 3_565 . 2_665 N C3 H6 H6 44.7563(5) 3_565 . 2_665 N C3 H6 H6 43.1686(5) 3_565 . 3_565 N N2 H6 H6 117.2453(6) 2_665 . 2_665 N N2 H6 H6 92.1952 2_665 . 3_565 N H6 H6 H6 60.0 2_665 . 3_565 N C2 H7 C3 69.62770(20) 2_665 . 1_555 N C2 H7 N2 76.0124(9) 2_665 . 2_665 N C2 H7 H4 48.2100(5) 2_665 . 2_665 N C3 H7 N2 35.3712 1_555 . 2_665 N C3 H7 H4 81.24700(10) 1_555 . 2_665 N N2 H7 H4 109.4401(4) 2_665 . 2_665 N C2 H8 C4 70.3806(4) 2_665 . 1_555 N C2 H8 C5 62.2151(8) 2_665 . 2_665 N C2 H8 C6 42.48080(20) 2_665 . 3_565 N C2 H8 H4 43.67020(10) 2_665 . 2_665 N C2 H8 H5 42.4669 2_665 . 2_665 N C2 H8 H12 4.2824 2_665 . 3_565 N C2 H8 H13 84.07930(20) 2_665 . 3_565 N C4 H8 C5 25.71070(10) 1_555 . 2_665 N C4 H8 C6 27.90860(20) 1_555 . 3_565 N C4 H8 H4 81.8465(8) 1_555 . 2_665 N C4 H8 H5 106.63410(10) 1_555 . 2_665 N C4 H8 H12 73.29410(30) 1_555 . 3_565 N C4 H8 H13 17.723 1_555 . 3_565 N C5 H8 C6 29.1368(6) 2_665 . 3_565 N C5 H8 H4 91.0754(13) 2_665 . 2_665 N C5 H8 H5 87.61290(20) 2_665 . 2_665 N C5 H8 H12 63.4458(7) 2_665 . 3_565 N C5 H8 H13 42.35240(10) 2_665 . 3_565 N C6 H8 H4 62.0992(6) 3_565 . 2_665 N C6 H8 H5 80.9364 3_565 . 2_665 N C6 H8 H12 45.49890(10) 3_565 . 3_565 N C6 H8 H13 42.5971 3_565 . 3_565 N H4 H8 H5 69.8672 2_665 . 2_665 N H4 H8 H12 46.44500(10) 2_665 . 3_565 N H4 H8 H13 83.9107(6) 2_665 . 3_565 N H5 H8 H12 38.3384 2_665 . 3_565 N H5 H8 H13 123.3274 2_665 . 3_565 N H12 H8 H13 87.54410(20) 3_565 . 3_565 N C4 H9 C5 27.9501(5) 1_555 . 2_665 N C4 H9 H10 40.88980(10) 1_555 . 2_665 N C4 H9 H13 24.4794 1_555 . 3_565 N C5 H9 H10 26.15770(10) 2_665 . 2_665 N C5 H9 H13 38.0247(8) 2_665 . 3_565 N H10 H9 H13 31.7701(5) 2_665 . 3_565 N C4 H10 C5 48.0888(6) 3_565 . 1_555 N C4 H10 C6 33.72360(20) 3_565 . 2_665 N C4 H10 H9 107.68830(10) 3_565 . 3_565 N C4 H10 H13 43.5738 3_565 . 2_665 N C5 H10 C6 39.2362(9) 1_555 . 2_665 N C5 H10 H9 139.89450(10) 1_555 . 3_565 N C5 H10 H13 88.0925(6) 1_555 . 2_665 N C6 H10 H9 138.45370(30) 2_665 . 3_565 N C6 H10 H13 54.5919(4) 2_665 . 2_665 N H9 H10 H13 87.37350(10) 3_565 . 2_665 N C4 H11 C5 30.7692(5) 3_565 . 1_555 N C4 H11 N3 75.04170(30) 3_565 . 2_665 N C4 H11 C7 79.76480(10) 3_565 . 3_565 N C4 H11 C8 139.4815(7) 3_565 . 2_665 N C4 H11 H14 126.74990(20) 3_565 . 3_565 N C4 H11 H15 104.6633(12) 3_565 . 3_565 N C4 H11 H16 142.095 3_565 . 2_665 N C4 H11 H17 123.2493(13) 3_565 . 2_665 N C5 H11 N3 44.49600(20) 1_555 . 2_665 N C5 H11 C7 49.0348(4) 1_555 . 3_565 N C5 H11 C8 108.8939(12) 1_555 . 2_665 N C5 H11 H14 108.78460(20) 1_555 . 3_565 N C5 H11 H15 86.8205(15) 1_555 . 3_565 N C5 H11 H16 134.84731(20) 1_555 . 2_665 N C5 H11 H17 115.2490(12) 1_555 . 2_665 N N3 H11 C7 9.64390(20) 2_665 . 3_565 N N3 H11 C8 65.5735(10) 2_665 . 2_665 N N3 H11 H14 73.85450(20) 2_665 . 3_565 N N3 H11 H15 68.5613(7) 2_665 . 3_565 N N3 H11 H16 101.11650(20) 2_665 . 2_665 N N3 H11 H17 98.1735(5) 2_665 . 2_665 N C7 H11 C8 59.8852(7) 3_565 . 2_665 N C7 H11 H14 76.62820(10) 3_565 . 3_565 N C7 H11 H15 58.9670(6) 3_565 . 3_565 N C7 H11 H16 102.70050(10) 3_565 . 2_665 N C7 H11 H17 88.55310(30) 3_565 . 2_665 N C8 H11 H14 50.58570(10) 2_665 . 3_565 N C8 H11 H15 52.6796(7) 2_665 . 3_565 N C8 H11 H16 59.1899(4) 2_665 . 2_665 N C8 H11 H17 56.9528(10) 2_665 . 2_665 N H14 H11 H15 102.6734(6) 3_565 . 3_565 N H14 H11 H16 27.7104 3_565 . 2_665 N H14 H11 H17 103.1786(9) 3_565 . 2_665 N H15 H11 H16 108.8200(11) 3_565 . 2_665 N H15 H11 H17 31.07870(30) 3_565 . 2_665 N H16 H11 H17 94.6512(12) 2_665 . 2_665 N C2 H12 C4 113.31050(30) 3_565 . 2_665 N C2 H12 C5 95.4846(7) 3_565 . 3_565 N C2 H12 C6 76.0996(4) 3_565 . 1_555 N C2 H12 H4 78.1324(8) 3_565 . 3_565 N C2 H12 H5 89.42840(10) 3_565 . 3_565 N C2 H12 H8 166.9481 3_565 . 2_665 N C4 H12 C5 33.00250(10) 2_665 . 3_565 N C4 H12 C6 37.35670(10) 2_665 . 1_555 N C4 H12 H4 95.6521(11) 2_665 . 3_565 N C4 H12 H5 145.9553(7) 2_665 . 3_565 N C4 H12 H8 57.30440(20) 2_665 . 2_665 N C5 H12 C6 31.85000(30) 3_565 . 1_555 N C5 H12 H4 120.3733(12) 3_565 . 3_565 N C5 H12 H5 124.9416(8) 3_565 . 3_565 N C5 H12 H8 80.3424(5) 3_565 . 2_665 N C6 H12 H4 91.4023(8) 1_555 . 3_565 N C6 H12 H5 147.42070(30) 1_555 . 3_565 N C6 H12 H8 94.55370(30) 1_555 . 2_665 N H4 H12 H5 114.3131(4) 3_565 . 3_565 N H4 H12 H8 93.2263(7) 3_565 . 2_665 N H5 H12 H8 103.12950(10) 3_565 . 2_665 N C4 H13 C5 41.44770(30) 2_665 . 3_565 N C4 H13 N2 76.25910(30) 2_665 . 2_665 N C4 H13 C6 40.22400(10) 2_665 . 1_555 N C4 H13 H8 37.33860(10) 2_665 . 2_665 N C4 H13 H9 124.44930(30) 2_665 . 2_665 N C4 H13 H10 109.5219(6) 2_665 . 3_565 N C5 H13 N2 83.8873(13) 3_565 . 2_665 N C5 H13 C6 42.2985(10) 3_565 . 1_555 N C5 H13 H8 76.7448(4) 3_565 . 2_665 N C5 H13 H9 120.2880(12) 3_565 . 2_665 N C5 H13 H10 73.4854(9) 3_565 . 3_565 N N2 H13 C6 43.30810(30) 2_665 . 1_555 N N2 H13 H8 89.4140(4) 2_665 . 2_665 N N2 H13 H9 155.3162 2_665 . 2_665 N N2 H13 H10 129.4501(9) 2_665 . 3_565 N C6 H13 H8 71.32500(10) 1_555 . 2_665 N C6 H13 H9 161.31239(20) 1_555 . 2_665 N C6 H13 H10 109.84250(10) 1_555 . 3_565 N H8 H13 H9 100.42790(20) 2_665 . 2_665 N H8 H13 H10 126.38460(30) 2_665 . 3_565 N H9 H13 H10 60.8565(6) 2_665 . 3_565 N C5 H14 N3 40.01980(10) 2_665 . 3_565 N C5 H14 C7 26.77100(30) 2_665 . 1_555 N C5 H14 C8 82.9670(14) 2_665 . 3_565 N C5 H14 H11 39.19990(10) 2_665 . 2_665 N C5 H14 H16 135.4588(4) 2_665 . 3_565 N N3 H14 C7 26.2098 3_565 . 1_555 N N3 H14 C8 67.7944(12) 3_565 . 3_565 N N3 H14 H11 72.43550(20) 3_565 . 2_665 N N3 H14 H16 166.33611(10) 3_565 . 3_565 N C7 H14 C8 58.2255(11) 1_555 . 3_565 N C7 H14 H11 47.52060(10) 1_555 . 2_665 N C7 H14 H16 141.7943 1_555 . 3_565 N C8 H14 H11 73.4079(7) 3_565 . 2_665 N C8 H14 H16 100.0510(12) 3_565 . 3_565 N H11 H14 H16 98.63960(30) 2_665 . 3_565 N C5 H15 C7 27.8490(5) 2_665 . 1_555 N C5 H15 C8 78.76600(30) 2_665 . 3_565 N C5 H15 C9 152.1381(5) 2_665 . 2_665 N C5 H15 H11 42.2435(5) 2_665 . 2_665 N C5 H15 H17 107.5609(7) 2_665 . 3_565 N C5 H15 H18 157.6380(4) 2_665 . 2_665 N C7 H15 C8 53.2403(7) 1_555 . 3_565 N C7 H15 C9 138.6559(7) 1_555 . 2_665 N C7 H15 H11 39.7717(5) 1_555 . 2_665 N C7 H15 H17 106.0307(6) 1_555 . 3_565 N C7 H15 H18 170.41679(10) 1_555 . 2_665 N C8 H15 C9 106.16420(30) 3_565 . 2_665 N C8 H15 H11 53.6664(4) 3_565 . 2_665 N C8 H15 H17 74.56840(10) 3_565 . 3_565 N C8 H15 H18 117.7155(6) 3_565 . 2_665 N C9 H15 H11 158.14030(10) 2_665 . 2_665 N C9 H15 H17 100.1111(12) 2_665 . 3_565 N C9 H15 H18 42.4958(8) 2_665 . 2_665 N H11 H15 H17 68.3582(11) 2_665 . 3_565 N H11 H15 H18 134.1258(6) 2_665 . 2_665 N H17 H15 H18 66.2668(5) 3_565 . 2_665 N C7 H16 C8 38.5587(9) 2_665 . 1_555 N C7 H16 H11 31.41460(10) 2_665 . 3_565 N C7 H16 H14 25.84370(10) 2_665 . 2_665 N C8 H16 H11 57.3771(7) 1_555 . 3_565 N C8 H16 H14 51.1141(10) 1_555 . 2_665 N H11 H16 H14 53.65000(30) 3_565 . 2_665 N C7 H17 C8 42.30660(30) 2_665 . 1_555 N C7 H17 H11 34.9461(6) 2_665 . 3_565 N C7 H17 H15 47.53000(20) 2_665 . 2_665 N C7 H17 H18 131.1272(8) 2_665 . 3_565 N C8 H17 H11 55.45530(10) 1_555 . 3_565 N C8 H17 H15 69.24320(20) 1_555 . 2_665 N C8 H17 H18 124.4238 1_555 . 3_565 N H11 H17 H15 80.5631(8) 3_565 . 2_665 N H11 H17 H18 163.00481(20) 3_565 . 3_565 N H15 H17 H18 83.9107(10) 2_665 . 3_565 N C9 H18 H15 81.4517(6) 1_555 . 3_565 N C9 H18 H17 104.27950(20) 1_555 . 2_665 N H15 H18 H17 29.8225(4) 3_565 . 2_665 N C9 H19 C9 149.2868(6) 1_555 . 2_665 N C9 H19 C9 93.75310(10) 1_555 . 3_565 N C9 H19 C9 124.35000(10) 1_555 . -4_667 N C9 H19 C9 48.8220(7) 1_555 . -6_557 N C9 H19 H19 122.58770(10) 1_555 . 2_665 N C9 H19 H19 64.3686 1_555 . 3_565 N C9 H19 H19 66.2973(10) 1_555 . -4_667 N C9 H19 H19 141.812 1_555 . -5_567 N C9 H19 H19 89.16220(30) 1_555 . -6_557 N C9 H19 C9 95.76470(10) 2_665 . 3_565 N C9 H19 C9 65.8256(8) 2_665 . -4_667 N C9 H19 C9 160.83791(10) 2_665 . -6_557 N C9 H19 H19 71.1675 2_665 . 2_665 N C9 H19 H19 129.12750(10) 2_665 . 3_565 N C9 H19 H19 143.5282(4) 2_665 . -4_667 N C9 H19 H19 66.7778(6) 2_665 . -5_567 N C9 H19 H19 114.08490(20) 2_665 . -6_557 N C9 H19 C9 133.54111(20) 3_565 . -4_667 N C9 H19 C9 72.01370(30) 3_565 . -6_557 N C9 H19 H19 28.85350(10) 3_565 . 2_665 N C9 H19 H19 33.38250(10) 3_565 . 3_565 N C9 H19 H19 85.5049(4) 3_565 . -4_667 N C9 H19 H19 60.8768(5) 3_565 . -5_567 N C9 H19 H19 33.1491(7) 3_565 . -6_557 N C9 H19 C9 111.6096(12) -4_667 . -6_557 N C9 H19 H19 107.60570(20) -4_667 . 2_665 N C9 H19 H19 140.7439(7) -4_667 . 3_565 N C9 H19 H19 87.0104(14) -4_667 . -4_667 N C9 H19 H19 72.7006(7) -4_667 . -5_567 N C9 H19 H19 114.0416(11) -4_667 . -6_557 N C9 H19 H19 92.6754 -6_557 . 2_665 N C9 H19 H19 40.66240(30) -6_557 . 3_565 N C9 H19 H19 24.97260(10) -6_557 . -4_667 N C9 H19 H19 94.1481(7) -6_557 . -5_567 N C9 H19 H19 48.20250(20) -6_557 . -6_557 N H19 H19 H19 60.0 2_665 . 3_565 N H19 H19 H19 96.50410(10) 2_665 . -4_667 N H19 H19 H19 37.0680(6) 2_665 . -5_567 N H19 H19 H19 44.87770(20) 2_665 . -6_557 N H19 H19 H19 60.3061(5) 3_565 . -4_667 N H19 H19 H19 81.46000(10) 3_565 . -5_567 N H19 H19 H19 29.4656(4) 3_565 . -6_557 N H19 H19 H19 82.6259(11) -4_667 . -5_567 N H19 H19 H19 54.03040(30) -4_667 . -6_557 N H19 H19 H19 53.66240(30) -5_567 . -6_557 N C1 H3 C1 38.5609 1_555 . -5_556 N C1 H3 H1 90.9692(7) 1_555 . -5_557 N C1 H3 H2 70.8834(10) 1_555 . -5_557 N C1 H3 H3 44.751 1_555 . -5_557 N C1 H3 H1 53.2753(7) -5_557 . -5_557 N C1 H3 H2 79.8070(15) -5_557 . -5_557 N C1 H3 H3 56.7004(8) -5_557 . -5_557 N H1 H3 H2 108.2554(10) -5_557 . -5_557 N H1 H3 H3 83.3466(14) -5_557 . -5_557 N H2 H3 H3 115.1662(9) -5_557 . -5_557 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 O2 1.732(4) . 1_555 N Al1 O3 1.738(4) . 6_665 N Al1 O5 1.729(4) . 4_655 N Al1 O8 1.722(4) . -5_665 N Al1 Si1 3.097(6) . -5_665 N Al1 Si2 3.116(11) . 6_665 N Al2 O1 1.728(4) . 6_665 N Al2 O4 1.744(4) . 6_665 N Al2 O6 1.736(4) . -1_666 N Al2 O7 1.727(4) . 4_555 N Al2 Si1 3.098(11) . 6_665 N Al2 Si2 3.083(6) . -1_666 N C1 C1 2.054550(30) . -4_556 N C1 C1 0.691670(10) . -5_556 N C1 N1 1.478630(20) . 1_555 N C1 N1 1.447010(20) . 2_555 N C1 N1 1.483290(20) . 3_555 N C1 N1 1.530560(20) . -4_556 N C1 N1 1.567320(20) . -5_556 N C1 N1 1.554640(20) . -6_556 N C1 H1 1.105980(20) . 1_555 N C1 H1 1.776660(30) . -5_556 N C1 H2 1.131660(20) . 1_555 N C1 H2 1.143670(20) . -5_556 N C1 H3 1.104450(20) . 1_555 N C1 H3 0.930300(10) . -5_556 N C2 C3 1.937880(30) . 2_665 N C2 C3 1.367860(20) . 3_565 N C2 C4 1.519630(20) . 3_565 N C2 C5 1.631510(20) . 1_555 N C2 N3 2.138160(30) . 2_665 N C2 N2 1.562720(20) . 1_555 N C2 N2 1.536310(20) . 3_565 N C2 C6 1.098520(10) . 2_665 N C2 C6 2.051070(30) . 3_565 N C2 C7 2.18065(4) . 3_565 N C2 H4 1.123560(20) . 1_555 N C2 H5 1.102720(20) . 1_555 N C2 H6 2.046870(30) . 2_665 N C2 H7 1.278620(20) . 3_565 N C2 H8 1.477820(20) . 3_565 N C2 H12 0.488650(10) . 2_665 N C2 H13 1.990450(30) . 2_665 N C3 C2 1.367860(20) . 2_665 N C3 C2 1.937880(30) . 3_565 N C3 C3 1.269430(20) . 2_665 N C3 C3 1.269430(20) . 3_565 N C3 C4 2.211660(30) . 2_665 N C3 N2 1.481300(20) . 1_555 N C3 N2 0.733000(10) . 2_665 N C3 N2 1.896990(30) . 3_565 N C3 C6 1.626490(20) . 1_555 N C3 C6 1.784940(20) . 3_565 N C3 H4 1.681020(30) . 2_665 N C3 H4 1.838590(30) . 3_565 N C3 H6 1.124130(20) . 1_555 N C3 H6 1.635690(20) . 2_665 N C3 H6 1.154130(20) . 3_565 N C3 H7 1.104130(20) . 1_555 N C3 H12 1.830770(20) . 3_565 N C4 C2 1.519630(20) . 2_665 N C4 C3 2.211660(30) . 3_565 N C4 C5 0.822830(10) . 2_665 N C4 N3 1.933350(30) . 3_565 N C4 N2 1.528760(20) . 1_555 N C4 C6 0.771210(10) . 3_565 N C4 C7 1.630070(20) . 1_555 N C4 H4 1.763210(30) . 2_665 N C4 H8 1.105760(20) . 1_555 N C4 H9 1.104470(20) . 1_555 N C4 H10 0.758870(10) . 2_665 N C4 H11 1.554210(30) . 2_665 N C4 H12 1.258490(20) . 3_565 N C4 H13 0.554980(10) . 3_565 N C5 C2 1.631510(20) . 1_555 N C5 C4 0.822830(10) . 3_565 N C5 N3 1.542240(20) . 1_555 N C5 N3 1.135150(20) . 2_665 N C5 N3 1.860500(30) . 3_565 N C5 N2 1.839940(30) . 3_565 N C5 C6 0.816110(20) . 2_665 N C5 C7 2.183600(30) . 2_665 N C5 C7 0.854710(10) . 3_565 N C5 C8 1.800590(30) . 2_665 N C5 H8 1.664820(20) . 3_565 N C5 H9 1.615230(30) . 3_565 N C5 H10 1.105350(20) . 1_555 N C5 H11 1.123610(20) . 1_555 N C5 H12 1.510610(20) . 2_665 N C5 H13 1.152270(20) . 2_665 N C5 H14 1.683090(20) . 3_565 N C5 H15 1.668760(30) . 3_565 N C5 H17 1.98236(4) . 2_665 N N1 C1 1.478630(20) . 1_555 N N1 C1 1.483290(20) . 2_555 N N1 C1 1.447010(20) . 3_555 N N1 C1 1.530560(20) . -4_556 N N1 C1 1.567320(20) . -5_556 N N1 C1 1.554640(20) . -6_556 N N1 N1 0.04111 . 2_555 N N1 N1 0.04111 . 3_555 N N1 N1 1.082170(20) . -4_556 N N1 N1 1.081970(20) . -5_556 N N1 N1 1.081310(20) . -6_556 N N1 H2 1.547230(20) . -4_556 N N1 H2 1.585990(20) . -5_556 N N1 H2 1.572010(20) . -6_556 N N3 C2 2.138160(30) . 3_565 N N3 C4 1.933350(30) . 2_665 N N3 C5 1.542240(20) . 1_555 N N3 C5 1.860500(30) . 2_665 N N3 C5 1.135150(20) . 3_565 N N3 N3 0.773500(10) . 2_665 N N3 N3 0.773500(10) . 3_565 N N3 C6 1.565710(20) . 1_555 N N3 C6 1.856660(20) . 2_665 N N3 C6 2.108580(30) . 3_565 N N3 C7 1.545980(20) . 1_555 N N3 C7 0.803410(10) . 2_665 N N3 C7 1.383920(20) . 3_565 N N3 C8 1.532770(20) . 1_555 N N3 C8 2.060110(30) . 2_665 N N3 C8 2.056930(30) . 3_565 N N3 H11 1.619040(20) . 3_565 N N3 H14 1.631240(20) . 2_665 N N3 H15 1.664160(20) . 2_665 N N3 H15 1.843770(20) . 3_565 N N2 C2 1.562720(20) . 1_555 N N2 C2 1.536310(20) . 2_665 N N2 C3 1.481300(20) . 1_555 N N2 C3 1.896990(30) . 2_665 N N2 C3 0.733000(10) . 3_565 N N2 C4 1.528760(20) . 1_555 N N2 C5 1.839940(30) . 2_665 N N2 N2 2.090810(30) . 2_665 N N2 N2 2.090810(30) . 3_565 N N2 C6 2.092200(30) . 2_665 N N2 C6 1.072100(20) . 3_565 N N2 H4 1.372190(20) . 2_665 N N2 H6 1.845070(20) . 2_665 N N2 H6 1.450410(20) . 3_565 N N2 H7 1.259190(20) . 3_565 N N2 H10 1.815810(30) . 2_665 N N2 H12 2.048950(30) . 2_665 N N2 H12 1.689260(20) . 3_565 N N2 H13 1.562380(20) . 3_565 N O1 Al2 1.728(4) . 6_564 N O1 P1 1.526(4) . 1_555 N O1 Si1 1.526(4) . 1_555 N O2 Al1 1.732(4) . 1_555 N O2 P2 1.540(4) . 6_665 N O2 Si2 1.540(4) . 6_665 N O3 Al1 1.738(4) . 6_564 N O3 P1 1.523(4) . 1_555 N O3 Si1 1.523(4) . 1_555 N O4 Al2 1.744(4) . 6_564 N O4 P2 1.538(4) . 1_555 N O4 Si2 1.538(4) . 1_555 N O5 Al1 1.729(4) . 4_544 N O5 P1 1.518(4) . 1_655 N O5 Si1 1.518(4) . 1_655 N O6 Al2 1.736(4) . -1_666 N O6 P2 1.547(4) . 1_555 N O6 Si2 1.547(4) . 1_555 N O7 Al2 1.727(4) . 4_554 N O7 P2 1.519(4) . 1_555 N O7 Si2 1.519(4) . 1_555 N O8 Al1 1.722(4) . -5_455 N O8 P1 1.523(4) . 1_555 N O8 Si1 1.523(4) . 1_555 N P1 O1 1.526(4) . 1_555 N P1 O3 1.523(4) . 1_555 N P1 O5 1.518(4) . 1_455 N P1 O8 1.523(4) . 1_555 N P2 O2 1.540(4) . 6_564 N P2 O4 1.538(4) . 1_555 N P2 O6 1.547(4) . 1_555 N P2 O7 1.519(4) . 1_555 N Si1 Al1 3.097(6) . -5_455 N Si1 Al2 3.098(11) . 6_564 N Si1 O1 1.526(4) . 1_555 N Si1 O3 1.523(4) . 1_555 N Si1 O5 1.518(4) . 1_455 N Si1 O8 1.523(4) . 1_555 N Si2 Al1 3.116(11) . 6_564 N Si2 Al2 3.083(6) . -1_666 N Si2 O2 1.540(4) . 6_564 N Si2 O4 1.538(4) . 1_555 N Si2 O6 1.547(4) . 1_555 N Si2 O7 1.519(4) . 1_555 N H1 C1 1.105980(20) . 1_555 N H1 C1 1.776660(30) . -5_556 N H1 H1 1.956260(30) . -4_556 N H1 H2 1.813160(30) . 1_555 N H1 H2 1.759270(30) . -5_556 N H1 H3 1.775000(30) . 1_555 N H1 H3 1.373110(20) . -5_556 N H2 C1 1.131660(20) . 1_555 N H2 C1 1.143670(20) . -5_556 N H2 N1 1.547230(20) . -4_556 N H2 N1 1.585990(20) . -5_556 N H2 N1 1.572010(20) . -6_556 N H2 H1 1.813160(30) . 1_555 N H2 H1 1.759270(30) . -5_556 N H2 H3 1.810950(30) . 1_555 N H2 H3 0.829680(10) . -5_556 N C6 C2 2.051070(30) . 2_665 N C6 C2 1.098520(10) . 3_565 N C6 C3 1.626490(20) . 1_555 N C6 C3 1.784940(20) . 2_665 N C6 C4 0.771210(10) . 2_665 N C6 C5 0.816110(20) . 3_565 N C6 N3 1.565710(20) . 1_555 N C6 N3 2.108580(30) . 2_665 N C6 N3 1.856660(20) . 3_565 N C6 N2 1.072100(20) . 2_665 N C6 N2 2.092200(30) . 3_565 N C6 C6 2.23328(4) . 2_665 N C6 C6 2.23328(4) . 3_565 N C6 C7 1.597560(30) . 2_665 N C6 H4 1.592770(20) . 3_565 N C6 H5 2.017540(30) . 3_565 N C6 H8 1.548890(20) . 2_665 N C6 H9 1.775290(30) . 2_665 N C6 H10 1.277120(20) . 3_565 N C6 H11 1.845070(30) . 3_565 N C6 H12 1.108230(20) . 1_555 N C6 H13 1.106610(20) . 1_555 N C7 C2 2.18065(4) . 2_665 N C7 C4 1.630070(20) . 1_555 N C7 C5 0.854710(10) . 2_665 N C7 C5 2.183600(30) . 3_565 N C7 N3 1.545980(20) . 1_555 N C7 N3 1.383920(20) . 2_665 N C7 N3 0.803410(10) . 3_565 N C7 C6 1.597560(30) . 3_565 N C7 C7 2.019740(30) . 2_665 N C7 C7 2.019740(30) . 3_565 N C7 C8 2.226430(30) . 2_665 N C7 C8 0.986980(20) . 3_565 N C7 H10 1.785870(20) . 2_665 N C7 H11 0.839920(10) . 2_665 N C7 H12 2.09073(4) . 3_565 N C7 H13 1.931010(30) . 3_565 N C7 H14 1.107980(20) . 1_555 N C7 H15 1.125020(20) . 1_555 N C7 H15 2.082580(30) . 2_665 N C7 H16 1.572010(20) . 3_565 N C7 H17 1.465870(20) . 3_565 N C8 C5 1.800590(30) . 3_565 N C8 N3 1.532770(20) . 1_555 N C8 N3 2.056930(30) . 2_665 N C8 N3 2.060110(30) . 3_565 N C8 C7 0.986980(20) . 2_665 N C8 C7 2.226430(30) . 3_565 N C8 C9 1.578840(20) . 1_555 N C8 C9 2.178470(30) . 3_565 N C8 C9 2.22147(5) . -6_556 N C8 H11 1.089430(10) . 3_565 N C8 H14 0.878240(10) . 2_665 N C8 H15 1.075470(20) . 2_665 N C8 H15 1.761810(30) . 3_565 N C8 H16 1.110950(20) . 1_555 N C8 H17 1.108660(20) . 1_555 N C8 H18 2.087710(30) . 3_565 N C8 H19 1.858340(30) . 3_565 N C9 C8 1.578840(20) . 1_555 N C9 C8 2.178470(30) . 2_665 N C9 C8 2.22147(5) . -6_556 N C9 C9 2.068560(30) . 2_665 N C9 C9 2.068560(30) . 3_565 N C9 C9 1.862890(20) . -4_666 N C9 C9 1.116450(20) . -6_556 N C9 H15 1.618590(20) . 3_565 N C9 H17 1.861970(20) . 2_665 N C9 H18 1.105700(20) . 1_555 N C9 H18 2.093710(30) . -4_666 N C9 H18 2.046760(30) . -6_556 N C9 H19 1.098590(20) . 1_555 N C9 H19 1.682290(30) . 2_665 N C9 H19 1.046510(20) . 3_565 N C9 H19 1.007290(10) . -4_666 N C9 H19 1.715800(20) . -5_566 N C9 H19 1.473470(20) . -6_556 N H4 C2 1.123560(20) . 1_555 N H4 C3 1.838590(30) . 2_665 N H4 C3 1.681020(30) . 3_565 N H4 C4 1.763210(30) . 3_565 N H4 N2 1.372190(20) . 3_565 N H4 C6 1.592770(20) . 2_665 N H4 H5 1.774530(20) . 1_555 N H4 H6 1.623370(20) . 2_665 N H4 H7 1.446670(20) . 3_565 N H4 H8 1.539140(20) . 3_565 N H4 H12 1.117200(20) . 2_665 N H5 C2 1.102720(20) . 1_555 N H5 C6 2.017540(30) . 2_665 N H5 H4 1.774530(20) . 1_555 N H5 H7 1.662970(20) . 3_565 N H5 H8 1.559650(20) . 3_565 N H5 H12 0.993420(20) . 2_665 N H6 C2 2.046870(30) . 3_565 N H6 C3 1.124130(20) . 1_555 N H6 C3 1.154130(20) . 2_665 N H6 C3 1.635690(20) . 3_565 N H6 N2 1.450410(20) . 2_665 N H6 N2 1.845070(20) . 3_565 N H6 H4 1.623370(20) . 3_565 N H6 H6 1.086230(20) . 2_665 N H6 H6 1.086230(20) . 3_565 N H6 H7 1.764290(30) . 1_555 N H6 H7 1.617190(20) . 2_665 N H7 C2 1.278620(20) . 2_665 N H7 C3 1.104130(20) . 1_555 N H7 N2 1.259190(20) . 2_665 N H7 H4 1.446670(20) . 2_665 N H7 H5 1.662970(20) . 2_665 N H7 H6 1.764290(30) . 1_555 N H7 H6 1.617190(20) . 3_565 N H7 H12 1.644810(20) . 3_565 N H8 C2 1.477820(20) . 2_665 N H8 C4 1.105760(20) . 1_555 N H8 C5 1.664820(20) . 2_665 N H8 C6 1.548890(20) . 3_565 N H8 H4 1.539140(20) . 2_665 N H8 H5 1.559650(20) . 2_665 N H8 H9 1.756540(30) . 1_555 N H8 H10 1.735620(30) . 2_665 N H8 H11 1.839140(30) . 2_665 N H8 H12 0.997670(10) . 3_565 N H8 H13 1.494530(20) . 3_565 N H9 C4 1.104470(20) . 1_555 N H9 C5 1.615230(30) . 2_665 N H9 C6 1.775290(30) . 3_565 N H9 H8 1.756540(30) . 1_555 N H9 H10 0.604370(10) . 2_665 N H9 H13 0.691250(10) . 3_565 N H10 C4 0.758870(10) . 3_565 N H10 C5 1.105350(20) . 1_555 N H10 N2 1.815810(30) . 3_565 N H10 C6 1.277120(20) . 2_665 N H10 C7 1.785870(20) . 3_565 N H10 H8 1.735620(30) . 3_565 N H10 H9 0.604370(10) . 3_565 N H10 H11 1.775140(20) . 1_555 N H10 H13 0.364330(10) . 2_665 N H11 C4 1.554210(30) . 3_565 N H11 C5 1.123610(20) . 1_555 N H11 N3 1.619040(20) . 2_665 N H11 C6 1.845070(30) . 2_665 N H11 C7 0.839920(10) . 3_565 N H11 C8 1.089430(10) . 2_665 N H11 H8 1.839140(30) . 3_565 N H11 H10 1.775140(20) . 1_555 N H11 H13 1.891620(30) . 2_665 N H11 H14 0.942490(10) . 3_565 N H11 H15 1.297700(20) . 3_565 N H11 H16 1.156920(20) . 2_665 N H11 H17 1.222770(20) . 2_665 N H12 C2 0.488650(10) . 3_565 N H12 C3 1.830770(20) . 2_665 N H12 C4 1.258490(20) . 2_665 N H12 C5 1.510610(20) . 3_565 N H12 N2 1.689260(20) . 2_665 N H12 N2 2.048950(30) . 3_565 N H12 C6 1.108230(20) . 1_555 N H12 C7 2.09073(4) . 2_665 N H12 H4 1.117200(20) . 3_565 N H12 H5 0.993420(20) . 3_565 N H12 H7 1.644810(20) . 2_665 N H12 H8 0.997670(10) . 2_665 N H12 H13 1.761020(30) . 1_555 N H13 C2 1.990450(30) . 3_565 N H13 C4 0.554980(10) . 2_665 N H13 C5 1.152270(20) . 3_565 N H13 N2 1.562380(20) . 2_665 N H13 C6 1.106610(20) . 1_555 N H13 C7 1.931010(30) . 2_665 N H13 H8 1.494530(20) . 2_665 N H13 H9 0.691250(10) . 2_665 N H13 H10 0.364330(10) . 3_565 N H13 H11 1.891620(30) . 3_565 N H13 H12 1.761020(30) . 1_555 N H14 C5 1.683090(20) . 2_665 N H14 N3 1.631240(20) . 3_565 N H14 C7 1.107980(20) . 1_555 N H14 C8 0.878240(10) . 3_565 N H14 H11 0.942490(10) . 2_665 N H14 H15 1.763230(30) . 1_555 N H14 H15 1.936580(30) . 2_665 N H14 H16 0.544150(10) . 3_565 N H14 H17 1.705560(20) . 3_565 N H15 C5 1.668760(30) . 2_665 N H15 N3 1.843770(20) . 2_665 N H15 N3 1.664160(20) . 3_565 N H15 C7 1.125020(20) . 1_555 N H15 C7 2.082580(30) . 3_565 N H15 C8 1.761810(30) . 2_665 N H15 C8 1.075470(20) . 3_565 N H15 C9 1.618590(20) . 2_665 N H15 H11 1.297700(20) . 2_665 N H15 H14 1.763230(30) . 1_555 N H15 H14 1.936580(30) . 3_565 N H15 H17 0.679080(10) . 3_565 N H15 H18 1.357790(20) . 2_665 N H15 H19 1.904580(30) . 2_665 N H16 C7 1.572010(20) . 2_665 N H16 C8 1.110950(20) . 1_555 N H16 H11 1.156920(20) . 3_565 N H16 H14 0.544150(10) . 2_665 N H16 H17 1.750160(30) . 1_555 N H17 C5 1.98236(4) . 3_565 N H17 C7 1.465870(20) . 2_665 N H17 C8 1.108660(20) . 1_555 N H17 C9 1.861970(20) . 3_565 N H17 H11 1.222770(20) . 3_565 N H17 H14 1.705560(20) . 2_665 N H17 H15 0.679080(10) . 2_665 N H17 H16 1.750160(30) . 1_555 N H17 H18 1.250010(20) . 3_565 N H18 C8 2.087710(30) . 2_665 N H18 C9 1.105700(20) . 1_555 N H18 C9 2.093710(30) . -4_666 N H18 C9 2.046760(30) . -6_556 N H18 H15 1.357790(20) . 3_565 N H18 H17 1.250010(20) . 2_665 N H18 H18 1.768610(20) . -4_666 N H18 H19 1.750000(30) . 1_555 N H18 H19 1.768720(20) . -4_666 N H19 C8 1.858340(30) . 2_665 N H19 C9 1.098590(20) . 1_555 N H19 C9 1.046510(20) . 2_665 N H19 C9 1.682290(30) . 3_565 N H19 C9 1.007290(10) . -4_666 N H19 C9 1.715810(20) . -5_566 N H19 C9 1.473470(20) . -6_556 N H19 H15 1.904580(30) . 3_565 N H19 H18 1.750000(30) . 1_555 N H19 H18 1.768720(20) . -4_666 N H19 H19 0.813050(10) . 2_665 N H19 H19 0.813050(10) . 3_565 N H19 H19 0.494160(10) . -4_666 N H19 H19 0.712170(10) . -5_566 N H19 H19 0.998130(10) . -6_556 N H3 C1 1.104450(20) . 1_555 N H3 C1 0.930300(10) . -5_556 N H3 H1 1.775000(30) . 1_555 N H3 H1 1.373110(20) . -5_556 N H3 H2 1.810950(30) . 1_555 N H3 H2 0.829680(10) . -5_556 N H3 H3 1.295100(20) . -5_556 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1100.0 0.0 5120.97998 . 1064.0 0.0 4965.35986 . 1091.0 0.0 4814.47559 . 1050.0 0.0 4668.20313 . 1039.0 0.0 4526.42236 . 1076.0 0.0 4389.00879 . 1097.0 0.0 4255.83691 . 1045.0 0.0 4126.80859 . 1052.0 0.0 4001.79980 . 1058.0 0.0 3880.69946 . 988.0 0.0 3763.41064 . 1025.0 0.0 3649.81763 . 982.0 0.0 3539.82495 . 966.0 0.0 3433.32886 . 1000.0 0.0 3330.23389 . 1001.0 0.0 3230.44751 . 943.0 0.0 3133.87354 . 934.0 0.0 3040.42676 . 904.0 0.0 2950.01147 . 922.0 0.0 2862.54736 . 957.0 0.0 2777.94604 . 946.0 0.0 2696.12793 . 887.0 0.0 2617.01514 . 929.0 0.0 2540.52637 . 910.0 0.0 2466.58765 . 902.0 0.0 2395.12378 . 880.0 0.0 2326.06128 . 883.0 0.0 2259.33252 . 845.0 0.0 2194.86719 . 909.0 0.0 2132.59961 . 903.0 0.0 2072.46265 . 870.0 0.0 2014.39429 . 871.0 0.0 1958.32971 . 824.0 0.0 1904.21167 . 837.0 0.0 1851.97949 . 771.0 0.0 1801.57629 . 844.0 0.0 1752.94861 . 807.0 0.0 1706.03735 . 855.0 0.0 1660.79150 . 831.0 0.0 1617.16150 . 842.0 0.0 1575.09595 . 805.0 0.0 1534.54602 . 855.0 0.0 1495.46191 . 843.0 0.0 1457.79907 . 811.0 0.0 1421.51428 . 751.0 0.0 1386.55933 . 789.0 0.0 1352.89526 . 791.0 0.0 1320.47766 . 783.0 0.0 1289.26819 . 785.0 0.0 1259.22791 . 767.0 0.0 1230.31531 . 764.0 0.0 1202.49707 . 786.0 0.0 1175.73401 . 764.0 0.0 1149.99231 . 721.0 0.0 1125.23840 . 731.0 0.0 1101.43738 . 737.0 0.0 1078.55872 . 773.0 0.0 1056.56885 . 741.0 0.0 1035.43945 . 738.0 0.0 1015.14014 . 729.0 0.0 995.64172 . 757.0 0.0 976.91663 . 697.0 0.0 958.93762 . 751.0 0.0 941.67786 . 753.0 0.0 925.11353 . 754.0 0.0 909.21735 . 746.0 0.0 893.96716 . 736.0 0.0 879.33893 . 671.0 0.0 865.30945 . 673.0 0.0 851.85760 . 751.0 0.0 838.96124 . 682.0 0.0 826.60059 . 693.0 0.0 814.75488 . 722.0 0.0 803.40460 . 678.0 0.0 792.53180 . 687.0 0.0 782.11713 . 668.0 0.0 772.14343 . 661.0 0.0 762.59381 . 692.0 0.0 753.45111 . 668.0 0.0 744.69995 . 665.0 0.0 736.32422 . 679.0 0.0 728.30884 . 638.0 0.0 720.63983 . 625.0 0.0 713.30261 . 661.0 0.0 706.28375 . 656.0 0.0 699.57013 . 675.0 0.0 693.14856 . 646.0 0.0 687.00745 . 667.0 0.0 681.13428 . 673.0 0.0 675.51764 . 680.0 0.0 670.14697 . 652.0 0.0 665.01105 . 676.0 0.0 660.09967 . 647.0 0.0 655.40289 . 645.0 0.0 650.91077 . 638.0 0.0 646.61450 . 660.0 0.0 642.50476 . 655.0 0.0 638.57324 . 617.0 0.0 634.81104 . 623.0 0.0 631.21051 . 586.0 0.0 627.76422 . 590.0 0.0 624.46411 . 597.0 0.0 621.30365 . 662.0 0.0 618.27527 . 620.0 0.0 615.37286 . 607.0 0.0 612.58984 . 620.0 0.0 609.92010 . 690.0 0.0 607.35767 . 624.0 0.0 604.89722 . 538.0 0.0 602.53284 . 575.0 0.0 600.25989 . 587.0 0.001704 598.07281 598.07281 548.0 0.001825 595.96716 595.96716 573.0 0.001745 593.93823 593.93823 534.0 0.001873 591.98169 591.98169 606.0 0.001650 590.09326 590.09326 569.0 0.001757 588.26898 588.26898 576.0 0.001736 586.50494 586.50494 604.0 0.001656 584.79742 584.79742 569.0 0.001757 583.14301 583.14301 570.0 0.001754 581.53833 581.53833 555.0 0.001802 579.98004 579.98004 570.0 0.001754 578.46533 578.46533 604.0 0.001656 576.99103 576.99103 562.0 0.001779 575.55457 575.55457 573.0 0.001745 574.15320 574.15320 556.0 0.001799 572.78442 572.78442 546.0 0.001832 571.44592 571.44592 563.0 0.001776 570.13531 570.13531 556.0 0.001799 568.85059 568.85059 578.0 0.001730 567.58960 567.58960 567.0 0.001764 566.35059 566.35059 561.0 0.001783 565.13147 565.13147 567.0 0.001764 563.93085 563.93085 545.0 0.001835 562.74683 562.74683 605.0 0.001653 561.57800 561.57800 577.0 0.001733 560.42297 560.42297 558.0 0.001792 559.28033 559.28033 524.0 0.001908 558.14880 558.14880 541.0 0.001848 557.02728 557.02728 506.0 0.001976 555.91455 555.91455 513.0 0.001949 554.80969 554.80969 558.0 0.001792 553.71155 553.71155 553.0 0.001808 552.61957 552.61957 537.0 0.001862 551.53259 551.53259 539.0 0.001855 550.45001 550.45001 531.0 0.001883 549.37103 549.37103 535.0 0.001869 548.29517 548.29517 558.0 0.001792 547.22168 547.22168 540.0 0.001852 546.15009 546.15009 569.0 0.001757 545.07990 545.07990 541.0 0.001848 544.01062 544.01062 531.0 0.001883 542.94196 542.94196 526.0 0.001901 541.87354 541.87354 523.0 0.001912 540.80505 540.80505 514.0 0.001946 539.73615 539.73615 482.0 0.002075 538.66669 538.66669 546.0 0.001832 537.59637 537.59637 544.0 0.001838 536.52527 536.52527 535.0 0.001869 535.45306 535.45306 506.0 0.001976 534.37964 534.37964 549.0 0.001821 533.30505 533.30505 527.0 0.001898 532.22919 532.22919 485.0 0.002062 531.15204 531.15204 561.0 0.001783 530.07373 530.07373 520.0 0.001923 528.99408 528.99408 515.0 0.001942 527.91333 527.91333 499.0 0.002004 526.83148 526.83148 519.0 0.001927 525.74878 525.74878 543.0 0.001842 524.66498 524.66498 499.0 0.002004 523.58063 523.58063 449.0 0.002227 522.49561 522.49561 521.0 0.001919 521.41022 521.41022 501.0 0.001996 520.32458 520.32458 502.0 0.001992 519.23883 519.23883 511.0 0.001957 518.15326 518.15326 486.0 0.002058 517.06805 517.06805 507.0 0.001972 515.98346 515.98346 494.0 0.002024 514.89954 514.89954 514.0 0.001946 513.81677 513.81677 522.0 0.001916 512.73529 512.73529 510.0 0.001961 511.65533 511.65533 490.0 0.002041 510.57715 510.57715 498.0 0.002008 509.50098 509.50098 522.0 0.001916 508.42715 508.42715 521.0 0.001919 507.35593 507.35593 482.0 0.002075 506.28751 506.28751 449.0 0.002227 505.22229 505.22229 480.0 0.002083 504.16034 504.16034 539.0 0.001855 503.10214 503.10214 475.0 0.002105 502.04788 502.04788 483.0 0.002070 500.99783 500.99783 523.0 0.001912 499.95218 499.95218 495.0 0.002020 498.91141 498.91141 513.0 0.001949 497.87561 497.87561 526.0 0.001901 496.84515 496.84515 489.0 0.002045 495.82022 495.82022 474.0 0.002110 494.80115 494.80115 471.0 0.002123 493.78815 493.78815 417.0 0.002398 492.78152 492.78152 500.0 0.002000 491.78146 491.78146 487.0 0.002053 490.78821 490.78821 501.0 0.001996 489.80219 489.80219 491.0 0.002037 488.82339 488.82339 525.0 0.001905 487.85223 487.85223 523.0 0.001912 486.88885 486.88885 449.0 0.002227 485.93350 485.93350 451.0 0.002217 484.98642 484.98642 459.0 0.002179 484.04785 484.04785 465.0 0.002151 483.11789 483.11789 441.0 0.002268 482.19687 482.19687 461.0 0.002169 481.28482 481.28482 481.0 0.002079 480.38214 480.38214 487.0 0.002053 479.48889 479.48889 492.0 0.002033 478.60529 478.60529 486.0 0.002058 477.73145 477.73145 479.0 0.002088 476.86765 476.86765 472.0 0.002119 476.01392 476.01392 485.0 0.002062 475.17050 475.17050 445.0 0.002247 474.33749 474.33749 462.0 0.002165 473.51508 473.51508 439.0 0.002278 472.70331 472.70331 443.0 0.002257 471.90247 471.90247 475.0 0.002105 471.11249 471.11249 478.0 0.002092 470.33359 470.33359 499.0 0.002004 469.56583 469.56583 496.0 0.002016 468.80930 468.80930 497.0 0.002012 468.06421 468.06421 497.0 0.002012 467.33047 467.33047 505.0 0.001980 466.60828 466.60828 448.0 0.002232 465.89761 465.89761 496.0 0.002016 465.19864 465.19864 484.0 0.002066 464.51135 464.51135 441.0 0.002268 463.83585 463.83585 457.0 0.002188 463.17206 463.17206 509.0 0.001965 462.52017 462.52017 469.0 0.002132 461.88013 461.88013 452.0 0.002212 461.25195 461.25195 425.0 0.002353 460.63568 460.63568 462.0 0.002165 460.03134 460.03134 476.0 0.002101 459.43893 459.43893 487.0 0.002053 458.85843 458.85843 469.0 0.002132 458.28986 458.28986 489.0 0.002045 457.73318 457.73318 457.0 0.002188 457.18842 457.18842 464.0 0.002155 456.65549 456.65549 428.0 0.002336 456.13440 456.13440 475.0 0.002105 455.62512 455.62512 453.0 0.002208 455.12756 455.12756 438.0 0.002283 454.64178 454.64178 444.0 0.002252 454.16763 454.16763 417.0 0.002398 453.70508 453.70508 416.0 0.002404 453.25412 453.25412 419.0 0.002387 452.81464 452.81464 476.0 0.002101 452.38657 452.38657 457.0 0.002188 451.96982 451.96982 427.0 0.002342 451.56436 451.56436 499.0 0.002004 451.17007 451.17007 446.0 0.002242 450.78687 450.78687 426.0 0.002347 450.41467 450.41467 468.0 0.002137 450.05338 450.05338 421.0 0.002375 449.70291 449.70291 458.0 0.002183 449.36316 449.36316 431.0 0.002320 449.03397 449.03397 442.0 0.002262 448.71530 448.71530 447.0 0.002237 448.40701 448.40701 419.0 0.002387 448.10895 448.10895 482.0 0.002075 447.82101 447.82101 440.0 0.002273 447.54315 447.54315 425.0 0.002353 447.27515 447.27515 409.0 0.002445 447.01691 447.01691 435.0 0.002299 446.76828 446.76828 413.0 0.002421 446.52917 446.52917 471.0 0.002123 446.29944 446.29944 475.0 0.002105 446.07892 446.07892 447.0 0.002237 445.86746 445.86746 452.0 0.002212 445.66495 445.66495 444.0 0.002252 445.47125 445.47125 457.0 0.002188 445.28616 445.28616 457.0 0.002188 445.10962 445.10962 459.0 0.002179 444.94138 444.94138 477.0 0.002096 444.78137 444.78137 483.0 0.002070 444.62939 444.62939 449.0 0.002227 444.48532 445.22696 442.0 0.002262 444.34897 445.10022 430.0 0.002326 444.22021 444.98123 425.0 0.002353 444.09888 444.86987 471.0 0.002123 443.98480 444.76599 479.0 0.002088 443.87781 444.66937 432.0 0.002315 443.77777 444.57993 450.0 0.002222 443.68454 444.49750 450.0 0.002222 443.59790 444.42191 450.0 0.002222 443.51776 444.35303 457.0 0.002188 443.44385 444.29059 479.0 0.002088 443.37613 444.23462 431.0 0.002320 443.31439 444.18488 440.0 0.002273 443.25845 444.14117 433.0 0.002309 443.20816 444.10336 475.0 0.002105 443.16333 444.07132 425.0 0.002353 443.12384 444.04486 467.0 0.002141 443.08954 444.02390 444.0 0.002252 443.06024 444.00824 468.0 0.002137 443.03574 443.99765 450.0 0.002222 443.01596 443.99213 444.0 0.002252 443.00073 443.99146 480.0 0.002083 442.98981 443.99542 435.0 0.002299 442.98312 444.00400 448.0 0.002232 442.98047 444.01694 399.0 0.002506 442.98172 444.03415 413.0 0.002421 442.98669 444.05545 435.0 0.002299 442.99527 444.08075 468.0 0.002137 443.00729 444.10989 418.0 0.002392 443.02252 444.14267 449.0 0.002227 443.04092 444.17905 454.0 0.002203 443.06232 444.21884 474.0 0.002110 443.08649 444.26187 452.0 0.002212 443.11337 444.30811 430.0 0.002326 443.14279 444.35736 436.0 0.002294 443.17459 444.40948 447.0 0.002237 443.20862 444.46436 458.0 0.002183 443.24478 444.52191 431.0 0.002320 443.28287 444.58194 438.0 0.002283 443.32285 444.64447 421.0 0.002375 443.36447 444.70923 464.0 0.002155 443.40765 444.77618 499.0 0.002004 443.45227 444.84518 436.0 0.002294 443.49817 444.91617 458.0 0.002183 443.54526 444.98904 418.0 0.002392 443.59335 445.06363 446.0 0.002242 443.64236 445.13986 476.0 0.002101 443.69214 445.21768 453.0 0.002208 443.74261 445.29700 425.0 0.002353 443.79364 445.37769 395.0 0.002532 443.84509 445.45969 473.0 0.002114 443.89682 445.54291 465.0 0.002151 443.94879 445.62729 423.0 0.002364 444.00082 445.71274 476.0 0.002101 444.05286 445.79919 440.0 0.002273 444.10474 445.88660 444.0 0.002252 444.15640 445.97491 443.0 0.002257 444.20773 446.06406 441.0 0.002268 444.25864 446.15399 447.0 0.002237 444.30899 446.24466 462.0 0.002165 444.35873 446.33606 438.0 0.002283 444.40775 446.42810 472.0 0.002119 444.45593 446.52081 458.0 0.002183 444.50323 446.61417 453.0 0.002208 444.54953 446.70813 449.0 0.002227 444.59476 446.80270 447.0 0.002237 444.63882 446.89789 485.0 0.002062 444.68167 446.99374 451.0 0.002217 444.72318 447.09018 468.0 0.002137 444.76331 447.18732 428.0 0.002336 444.80197 447.28516 475.0 0.002105 444.83911 447.38376 440.0 0.002273 444.87463 447.48312 445.0 0.002247 444.90851 447.58344 447.0 0.002237 444.94064 447.68466 456.0 0.002193 444.97095 447.78693 409.0 0.002445 444.99942 447.89035 426.0 0.002347 445.02600 447.99512 447.0 0.002237 445.05060 448.10126 479.0 0.002088 445.07318 448.20898 417.0 0.002398 445.09369 448.31848 438.0 0.002283 445.11206 448.42996 468.0 0.002137 445.12830 448.54364 464.0 0.002155 445.14233 448.65976 421.0 0.002375 445.15408 448.77863 425.0 0.002353 445.16354 448.90054 455.0 0.002198 445.17072 449.02594 444.0 0.002252 445.17551 449.15521 465.0 0.002151 445.17789 449.28882 448.0 0.002232 445.17786 449.42743 481.0 0.002079 445.17535 449.57175 467.0 0.002141 445.17041 449.72275 451.0 0.002217 445.16293 449.88153 449.0 0.002227 445.15292 450.04974 456.0 0.002193 445.14035 450.22940 431.0 0.002320 445.12527 450.42346 429.0 0.002331 445.10754 450.63556 480.0 0.002083 445.08728 450.87091 490.0 0.002041 445.06433 451.13617 435.0 0.002299 445.03882 451.44012 441.0 0.002268 445.01065 451.79391 491.0 0.002037 444.97986 452.21146 480.0 0.002083 444.94641 452.70956 462.0 0.002165 444.91034 453.30835 483.0 0.002070 444.87158 454.03070 479.0 0.002088 444.83020 454.90237 484.0 0.002066 444.78619 455.95117 485.0 0.002062 444.73953 457.20596 454.0 0.002203 444.69025 458.69562 455.0 0.002198 444.63831 460.44757 488.0 0.002049 444.58377 462.48627 464.0 0.002155 444.52664 464.83154 489.0 0.002045 444.46689 467.49768 475.0 0.002105 444.40457 470.49283 510.0 0.001961 444.33966 473.81906 483.0 0.002070 444.27225 477.47302 507.0 0.001972 444.20227 481.44693 500.0 0.002000 444.12979 485.73032 450.0 0.002222 444.05481 490.31134 484.0 0.002066 443.97739 495.17807 487.0 0.002053 443.89752 500.31967 532.0 0.001880 443.81519 505.72717 491.0 0.002037 443.73050 511.39426 524.0 0.001908 443.64346 517.31757 494.0 0.002024 443.55408 523.49683 549.0 0.001821 443.46240 529.93494 523.0 0.001912 443.36844 536.63782 558.0 0.001792 443.27225 543.61444 529.0 0.001890 443.17383 550.87659 550.0 0.001818 443.07327 558.43878 577.0 0.001733 442.97055 566.31799 566.0 0.001767 442.86575 574.53400 610.0 0.001639 442.75891 583.10907 573.0 0.001745 442.65002 592.06866 613.0 0.001631 442.53915 601.44110 610.0 0.001639 442.42636 611.25848 589.0 0.001698 442.31168 621.55695 568.0 0.001761 442.19513 632.37732 626.0 0.001597 442.07678 643.76599 633.0 0.001580 441.95667 655.77618 629.0 0.001590 441.83484 668.46936 660.0 0.001515 441.71130 681.91687 695.0 0.001439 441.58618 696.20251 710.0 0.001408 441.45947 711.42511 758.0 0.001319 441.33121 727.70264 808.0 0.001238 441.20148 750.03442 674.0 0.001484 441.07031 768.94745 742.0 0.001348 440.93777 789.42767 810.0 0.001235 440.80389 811.71198 781.0 0.001280 440.66873 836.07483 842.0 0.001188 440.53235 862.82458 873.0 0.001145 440.39478 892.44739 887.0 0.001127 440.25607 924.97607 980.0 0.001020 440.11630 960.87030 1061.0 0.000943 439.97552 1000.36377 1099.0 0.000910 439.83377 1043.55139 1099.0 0.000910 439.69110 1090.31555 1146.0 0.000873 439.54758 1140.24500 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358.0 0.002793 210.69621 291.37656 307.0 0.003257 210.53290 287.60574 325.0 0.003077 210.37175 283.78851 300.0 0.003333 210.21294 279.99326 314.0 0.003185 210.05652 276.25195 302.0 0.003311 209.90265 272.58423 277.0 0.00361 209.75114 269.03833 313.0 0.003195 209.60217 265.62924 300.0 0.003333 209.45590 262.37949 291.0 0.003436 209.31213 259.30786 279.0 0.00358 209.17107 256.43170 264.0 0.00379 209.03270 253.76456 275.0 0.00364 208.89723 251.31775 271.0 0.00369 208.76447 249.03571 291.0 0.003436 208.63458 247.05287 239.0 0.00418 208.50771 245.30737 274.0 0.00365 208.38367 243.79985 251.0 0.00398 208.26263 242.52939 266.0 0.00376 208.14465 241.49248 267.0 0.00375 208.02983 240.68439 256.0 0.00391 207.91805 240.09839 266.0 0.00376 207.80943 239.72685 237.0 0.00422 207.70403 239.56064 259.0 0.00386 207.60194 239.59126 277.0 0.00361 207.50307 239.80518 281.0 0.00356 207.40752 240.19212 255.0 0.00392 207.31540 240.74020 249.0 0.00402 207.22659 241.43666 248.0 0.00403 207.14120 242.26875 271.0 0.00369 207.05931 243.22308 228.0 0.00439 206.98097 244.28641 226.0 0.00442 206.90608 245.44916 255.0 0.00392 206.83476 246.68889 253.0 0.00395 206.76709 248.05890 303.0 0.003300 206.70299 249.42065 258.0 0.00388 206.64253 250.82239 279.0 0.00358 206.58574 252.24927 289.0 0.003460 206.53270 253.69029 286.0 0.003497 206.48335 255.13123 265.0 0.00377 206.43774 256.55951 258.0 0.00388 206.39594 257.97220 276.0 0.00362 206.35789 259.33994 289.0 0.003460 206.32367 260.66116 263.0 0.00380 206.29327 261.92557 268.0 0.00373 206.26675 263.12454 302.0 0.003311 206.24408 264.24982 271.0 0.00369 206.22527 265.29312 300.0 0.003333 206.21036 266.24802 279.0 0.00358 206.19937 267.10846 256.0 0.00391 206.19228 267.86844 318.0 0.003145 206.18912 268.52322 312.0 0.003205 206.18990 269.06873 303.0 0.003300 206.19461 269.50122 252.0 0.00397 206.20326 269.81793 308.0 0.003247 206.21588 270.02896 282.0 0.00355 206.23242 270.09491 283.0 0.00353 206.25293 270.05652 254.0 0.00394 206.27739 269.90060 304.0 0.003289 206.30577 269.62933 281.0 0.00356 206.33812 269.24619 277.0 0.00361 206.37442 268.75555 257.0 0.00389 206.41463 268.16293 298.0 0.003356 206.45872 267.47482 275.0 0.00364 206.50677 266.69910 281.0 0.00356 206.55872 265.84668 242.0 0.00413 206.61452 264.91965 257.0 0.00389 206.67419 263.93015 248.0 0.00403 206.73775 262.88745 273.0 0.00366 206.80513 261.80035 274.0 0.00365 206.87625 260.67770 281.0 0.00356 206.95123 259.52850 281.0 0.00356 207.02997 258.36090 248.0 0.00403 207.11246 257.18262 268.0 0.00373 207.19856 256.00061 291.0 0.003436 207.28844 254.82191 261.0 0.00383 207.38194 253.65222 274.0 0.00365 207.47899 252.49696 270.0 0.00370 207.57970 251.36084 253.0 0.00395 207.68394 250.24777 258.0 0.00388 207.79170 249.16098 277.0 0.00361 207.90283 248.10312 280.0 0.00357 208.01746 247.07620 271.0 0.00369 208.13547 246.08174 240.0 0.00417 208.25671 245.12053 265.0 0.00377 208.38132 244.19322 248.0 0.00403 208.50917 243.29984 235.0 0.00426 208.64020 242.44009 252.0 0.00397 208.77425 241.61369 232.0 0.00431 208.91147 240.82019 219.0 0.00457 209.05171 240.05904 218.0 0.00459 209.19478 239.32985 238.0 0.00420 209.34087 238.66122 252.0 0.00397 209.48978 237.99600 229.0 0.00437 209.64145 237.32832 236.0 0.00424 209.79568 236.72823 258.0 0.00388 209.95268 236.16232 245.0 0.00408 210.11223 235.63155 228.0 0.00439 210.27426 235.13846 219.0 0.00457 210.43858 234.68398 238.0 0.00420 210.60536 234.27112 235.0 0.00426 210.77440 233.90257 257.0 0.00389 210.94550 233.58138 240.0 0.00417 211.11879 233.31100 246.0 0.00407 211.29411 233.09468 248.0 0.00403 211.47137 232.93951 265.0 0.00377 211.65033 232.84274 254.0 0.00394 211.83116 232.81160 243.0 0.00412 212.01367 232.84998 228.0 0.00439 212.19760 232.96182 258.0 0.00388 212.38316 233.15118 246.0 0.00407 212.57010 233.42162 252.0 0.00397 212.75832 233.77670 264.0 0.00379 212.94757 234.21927 207.0 0.00483 213.13808 234.75275 253.0 0.00395 213.32956 235.37895 238.0 0.00420 213.52177 236.09955 239.0 0.00418 213.71492 236.91628 259.0 0.00386 213.90874 237.82919 234.0 0.00427 214.10312 238.83820 252.0 0.00397 214.29782 239.94203 249.0 0.00402 214.49300 241.13914 248.0 0.00403 214.68842 242.42657 267.0 0.00375 214.88397 243.80045 254.0 0.00394 215.07938 245.26111 271.0 0.00369 215.27483 246.79315 255.0 0.00392 215.47006 248.39464 281.0 0.00356 215.66481 250.05786 244.0 0.00410 215.85924 251.77451 252.0 0.00397 216.05310 253.53505 271.0 0.00369 216.24628 255.32904 255.0 0.00392 216.43848 257.14560 248.0 0.00403 216.62988 258.97272 281.0 0.00356 216.82022 260.79810 301.0 0.003322 217.00925 262.60883 289.0 0.003460 217.19711 264.35269 279.0 0.00358 217.38353 266.09494 295.0 0.003390 217.56839 267.78287 282.0 0.00355 217.75143 269.40274 289.0 0.003460 217.93279 270.94205 253.0 0.00395 218.11221 272.38779 271.0 0.00369 218.28944 273.72867 284.0 0.00352 218.46461 274.95270 303.0 0.003300 218.63747 276.04987 320.0 0.003125 218.80786 277.01132 261.0 0.00383 218.97556 277.82867 282.0 0.00355 219.14067 278.49539 269.0 0.00372 219.30296 279.00638 292.0 0.003425 219.46228 279.35812 276.0 0.00362 219.61841 279.54861 302.0 0.003311 219.77142 279.57770 289.0 0.003460 219.92111 279.44687 263.0 0.00380 220.06723 279.15936 293.0 0.003413 220.20985 278.72052 274.0 0.00365 220.34875 278.13611 277.0 0.00361 220.48383 277.41431 291.0 0.003436 220.61482 276.56421 289.0 0.003460 220.74185 275.59473 300.0 0.003333 220.86465 274.51642 284.0 0.00352 220.98305 273.33017 290.0 0.003448 221.09708 272.06900 292.0 0.003425 221.20654 270.73331 267.0 0.00375 221.31133 269.33478 264.0 0.00379 221.41124 267.89911 270.0 0.00370 221.50632 266.41040 258.0 0.00388 221.59637 264.89108 257.0 0.00389 221.68123 263.35297 267.0 0.00375 221.76089 261.78876 232.0 0.00431 221.83524 260.24353 287.0 0.003484 221.90410 258.70871 274.0 0.00365 221.96738 257.19321 246.0 0.00407 222.02505 255.70538 243.0 0.00412 222.07697 254.25281 233.0 0.00429 222.12305 252.84335 249.0 0.00402 222.16315 251.48351 219.0 0.00457 222.19727 250.18053 260.0 0.00385 222.22525 248.94460 240.0 0.00417 222.24702 247.77597 244.0 0.00410 222.26254 246.68054 241.0 0.00415 222.27171 245.66631 273.0 0.00366 222.27444 244.73901 238.0 0.00420 222.27068 243.90468 241.0 0.00415 222.26033 243.16930 254.0 0.00394 222.24336 242.53920 260.0 0.00385 222.21973 242.02092 265.0 0.00377 222.18932 241.62125 220.0 0.00455 222.15210 241.28024 239.0 0.00418 222.10805 241.14030 237.0 0.00422 222.05714 241.14192 259.0 0.00386 221.99925 241.29335 232.0 0.00431 221.93440 241.58852 220.0 0.00455 221.86263 242.06709 238.0 0.00420 221.78377 242.72398 226.0 0.00442 221.69786 243.56767 232.0 0.00431 221.60489 244.60861 254.0 0.00394 221.50493 245.85686 248.0 0.00403 221.39783 247.32208 245.0 0.00408 221.28365 249.01357 221.0 0.00452 221.16240 250.93997 240.0 0.00417 221.03416 253.10944 259.0 0.00386 220.89882 255.52884 270.0 0.00370 220.75644 258.20367 256.0 0.00391 220.60718 261.13806 269.0 0.00372 220.45085 264.33417 294.0 0.003401 220.28758 267.79193 274.0 0.00365 220.11745 271.52176 294.0 0.003401 219.94064 275.49445 285.0 0.00351 219.75691 279.71411 301.0 0.003322 219.56650 284.17065 317.0 0.003155 219.36960 288.85034 301.0 0.003322 219.16600 293.73596 334.0 0.002994 218.95595 298.80731 332.0 0.003012 218.73950 304.04108 321.0 0.003115 218.51697 309.41052 329.0 0.003040 218.28809 314.88489 348.0 0.002874 218.05315 320.43155 359.0 0.002786 217.81245 326.01459 365.0 0.002740 217.56577 331.59509 333.0 0.003003 217.31342 337.13190 369.0 0.002710 217.05553 342.58215 375.0 0.002667 216.79245 347.90195 406.0 0.002463 216.52394 353.04486 405.0 0.002469 216.25038 357.98117 405.0 0.002469 215.97192 362.63422 375.0 0.002667 215.68898 366.97510 386.0 0.002591 215.40129 370.96033 380.0 0.002632 215.10927 374.55008 369.0 0.002710 214.81335 377.70776 439.0 0.002278 214.51331 380.40091 424.0 0.002358 214.20955 382.60291 410.0 0.002439 213.90234 384.31384 413.0 0.002421 213.59212 385.47623 397.0 0.002519 213.27867 386.10236 385.0 0.002597 212.96248 386.19098 408.0 0.002451 212.64404 385.74728 415.0 0.002410 212.32314 384.72180 394.0 0.002538 212.00029 383.25037 393.0 0.002545 211.67577 381.29486 401.0 0.002494 211.35013 378.88074 459.0 0.002179 211.02315 376.03775 368.0 0.002717 210.69536 372.79874 398.0 0.002513 210.36739 369.19925 392.0 0.002551 210.03899 365.27692 398.0 0.002513 209.71077 361.07120 382.0 0.002618 209.38306 356.62292 403.0 0.002481 209.05644 351.97195 359.0 0.002786 208.73076 347.15948 366.0 0.002732 208.40662 342.22623 353.0 0.002833 208.08437 337.21213 337.0 0.002967 207.76463 332.15570 340.0 0.002941 207.44728 327.09326 302.0 0.003311 207.13295 322.06000 394.0 0.002538 206.82225 317.08810 353.0 0.002833 206.51509 312.20749 375.0 0.002667 206.21211 307.47403 346.0 0.002890 205.91370 302.85574 339.0 0.002950 205.62050 298.40253 300.0 0.003333 205.33246 294.13220 306.0 0.003268 205.05020 290.06085 291.0 0.003436 204.77437 286.20187 291.0 0.003436 204.50496 282.56500 289.0 0.003460 204.24260 279.15790 284.0 0.00352 203.98772 275.98676 293.0 0.003413 203.74092 273.05200 275.0 0.00364 203.50226 270.35455 285.0 0.00351 203.27237 267.89291 281.0 0.00356 203.05182 265.66336 311.0 0.003215 202.84071 263.65964 262.0 0.00382 202.63966 261.87329 276.0 0.00362 202.44908 260.29825 273.0 0.00366 202.26955 258.92279 261.0 0.00383 202.10120 257.73486 266.0 0.00376 201.94461 256.72238 268.0 0.00373 201.80019 255.87160 256.0 0.00391 201.66844 255.16849 250.0 0.00400 201.54961 254.59772 248.0 0.00403 201.44417 254.15659 249.0 0.00402 201.35262 253.80536 267.0 0.00375 201.27518 253.54031 243.0 0.00412 201.21231 253.34610 245.0 0.00408 201.16444 253.20760 270.0 0.00370 201.13190 253.11011 262.0 0.00382 201.11501 253.14304 246.0 0.00407 201.11415 253.08762 238.0 0.00420 201.12964 253.03435 241.0 0.00415 201.16183 252.97234 255.0 0.00392 201.21100 252.89259 255.0 0.00392 201.27745 252.73772 273.0 0.00366 201.36137 252.60072 261.0 0.00383 201.46317 252.42769 238.0 0.00420 201.58299 252.21581 268.0 0.00373 201.72095 251.96387 261.0 0.00383 201.87749 251.67233 273.0 0.00366 202.05263 251.34296 265.0 0.00377 202.24654 250.97838 288.0 0.003472 202.45915 250.58232 254.0 0.00394 202.69090 250.15944 267.0 0.00375 202.94168 249.71460 269.0 0.00372 203.21155 249.25322 271.0 0.00369 203.50026 248.78073 281.0 0.00356 203.80821 248.30313 263.0 0.00380 204.13513 247.82590 269.0 0.00372 204.48065 247.35373 249.0 0.00402 204.84512 246.89246 260.0 0.00385 205.22812 246.44704 273.0 0.00366 205.62943 246.01981 247.0 0.00405 206.04840 245.61420 225.0 0.00444 206.48541 245.23384 218.0 0.00459 206.93970 244.89081 244.0 0.00410 207.41052 244.56465 242.0 0.00413 207.89810 244.26703 249.0 0.00402 208.40155 243.99454 239.0 0.00418 208.92027 243.75113 239.0 0.00418 209.45320 243.53319 242.0 0.00413 210.00040 243.33720 262.0 0.00382 210.56071 243.16101 238.0 0.00420 211.13281 243.00096 261.0 0.00383 211.71667 242.85484 230.0 0.00435 212.31081 242.71861 257.0 0.00389 212.91415 242.58920 244.0 0.00410 213.52509 242.45984 255.0 0.00392 214.14326 242.33499 261.0 0.00383 214.76691 242.20848 232.0 0.00431 215.39456 242.08414 225.0 0.00444 216.02423 241.94810 230.0 0.00435 216.65524 241.80614 249.0 0.00402 217.28540 241.65663 243.0 0.00412 217.91240 241.49889 240.0 0.00417 218.53525 241.33357 227.0 0.00441 219.15140 241.16029 217.0 0.00461 219.75871 240.97917 243.0 0.00412 220.35442 240.79033 242.0 0.00413 220.93703 240.58823 243.0 0.00412 221.50351 240.38640 239.0 0.00418 222.05081 240.17802 244.0 0.00410 222.57692 239.96442 219.0 0.00457 223.07843 239.74522 218.0 0.00459 223.55228 239.52089 244.0 0.00410 223.99484 239.29054 214.0 0.00467 224.40337 239.05501 228.0 0.00439 224.77394 238.83438 235.0 0.00426 225.10255 238.58527 209.0 0.00478 225.38579 238.32800 221.0 0.00452 225.61928 238.06076 212.0 0.00472 225.79869 237.78165 220.0 0.00455 225.91951 237.48824 222.0 0.00450 225.97725 237.17793 251.0 0.00398 225.96686 236.84737 227.0 0.00441 225.88327 236.49260 240.0 0.00417 225.72134 236.11005 206.0 0.00485 225.47528 235.69447 201.0 0.00498 225.13940 235.24094 218.0 0.00459 224.70811 234.74406 232.0 0.00431 224.17448 234.19720 212.0 0.00472 223.53233 233.59390 227.0 0.00441 222.77492 232.92697 235.0 0.00426 221.89590 232.18954 230.0 . . . 237.0 . . . 244.0 . . . 260.0 . . . 232.0 . . . 220.0 . . . 223.0 . . . 229.0 . . . 228.0 . . . 231.0 . . . 227.0 . . . 246.0 . . . 247.0 . . . 225.0 . . . 252.0 . . . 242.0 . . . 234.0 . . . 228.0 . . . 252.0 . . . 242.0 . . . 254.0 . . . 240.0 . . . 222.0 . . . 234.0 . . . 227.0 . . . 256.0 . . . 243.0 . . . 235.0 . . . 229.0 . . . 234.0 . . . 239.0 . . . 241.0 . . . 233.0 . . . 223.0 . . . 249.0 . . . 272.0 . . . 264.0 . . . 233.0 . . . 261.0 . . . 237.0 . . . 235.0 . . . 253.0 . . . 267.0 . . . 238.0 . . . 250.0 . . . 247.0 . . . 255.0 . . . 256.0 . . . 268.0 . . . 266.0 . . . 240.0 . . . 233.0 . . . 250.0 . . . 263.0 . . . 237.0 . . . 264.0 . . . 249.0 . . . 272.0 . . . 251.0 . . . 254.0 . . . 259.0 . . . 249.0 . . . 259.0 . . . 277.0 . . . 257.0 . . . 216.0 . . . 231.0 . . . 284.0 . . . 245.0 . . . 274.0 . . . 278.0 . . . 276.0 . . . 233.0 . . . 266.0 . . . 270.0 . . . 279.0 . . . 274.0 . . . 302.0 . . . 284.0 . . . 254.0 . . . 272.0 . . . 287.0 . . . 309.0 . . . 294.0 . . . 289.0 . . . 304.0 . . . 267.0 . . . 304.0 . . . 306.0 . . . 295.0 . . . 296.0 . . . 307.0 . . . 294.0 . . . 280.0 . . . 313.0 . . . 284.0 . . . 314.0 . . . 293.0 . . . 272.0 . . . 296.0 . . . 266.0 . . . 304.0 . . . 267.0 . . . 273.0 . . . 307.0 . . . 270.0 . . . 278.0 . . . 272.0 . . . 298.0 . . . 287.0 . . . 294.0 . . . 280.0 . . . 278.0 . . . 276.0 . . . 305.0 . . . 294.0 . . . 267.0 . . . 287.0 . . . 261.0 . . . 264.0 . . . 281.0 . . . 293.0 . . . 293.0 . . . 314.0 . . . 330.0 . . . 272.0 . . . 303.0 . . . 301.0 . . . 325.0 . . . 320.0 . . . 348.0 . . . 338.0 . . . 354.0 . . . 349.0 . . . 321.0 . . . 324.0 . . . 323.0 . . . 348.0 . . . 389.0 . . . 357.0 . . . 361.0 . . . 362.0 . . . 380.0 . . . 365.0 . . . 374.0 . . . 383.0 . . . 379.0 . . . 380.0 . . . 364.0 . . . 360.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 0 0 o 4125.390 3924.455 0.00 11.78944 22.17 1 0 1 o 12538.430 12182.566 180.00 10.18839 100.00 0 0 2 o 2531.208 2401.720 0.00 10.12448 3.21 1 0 2 o 12849.000 12840.698 0.00 7.68088 58.11 1 1 0 o 9989.589 10596.371 180.00 6.80664 18.10 2 0 0 o 12253.778 11875.416 180.00 5.89472 15.84 1 0 3 o 5030.057 5157.129 0.00 5.85759 12.73 2 0 1 o 24828.598 25404.242 180.00 5.65978 59.16 1 1 2 o 196.690 201.006 0.00 5.64875 0.23 1 1 -2 o 727.924 743.690 0.00 5.64875 0.85 2 0 2 o 33600.121 34170.027 180.00 5.09419 64.49 0 0 4 o 116890.55 118137.77 180.00 5.06224 37.19 1 0 4 o 295.087 157.334 180.00 4.65156 0.48 2 1 0 o 17041.002 15675.538 180.00 4.45599 24.79 2 0 3 o 28.183 25.591 0.00 4.43989 0.04 2 1 1 o 43721.12 43550.81 0.00 4.35186 60.75 2 1 -1 o 20474.273 20400.361 180.00 4.35186 28.46 2 1 2 o 57137.19 55638.98 180.00 4.07845 69.65 2 1 -2 o 19515.807 19009.912 180.00 4.07845 23.56 1 1 4 o 3198.258 3187.322 0.00 4.06200 1.90 1 1 -4 o 21962.963 21876.750 0.00 4.06200 13.24 3 0 0 o 44862.47 37465.89 0.00 3.92981 24.97 3 0 1 o 219.087 269.666 0.00 3.85783 0.23 2 0 4 o 783.109 885.250 0.00 3.84044 0.84 1 0 5 o 18883.719 21094.074 0.00 3.83012 20.19 2 1 3 o 305.231 1789.390 180.00 3.71870 0.38 2 1 -3 o 43.899 265.578 180.00 3.71870 0.06 3 0 2 o -0.962 49.790 180.00 3.66352 0.00 2 2 0 o 72605.73 76966.95 180.00 3.40332 30.40 3 0 3 o 41.601 44.207 0.00 3.39613 0.03 0 0 6 o 810.071 909.167 180.00 3.37483 0.11 2 1 -4 o 2487.689 2749.733 0.00 3.34477 2.01 2 1 4 o 822.647 908.350 0.00 3.34477 0.65 2 0 5 o 3173.319 3533.136 0.00 3.33795 2.57 3 1 0 o 1687.682 1697.415 0.00 3.26980 1.29 1 0 6 o 73559.56 74775.81 180.00 3.24451 55.37 3 1 -1 o 3064.864 3252.697 180.00 3.22799 2.30 3 1 1 o 1029.688 1094.145 0.00 3.22799 0.78 2 2 2 o 266.024 285.984 180.00 3.22594 0.10 2 2 -2 o 422.641 453.761 0.00 3.22594 0.15 3 1 -2 o 6998.223 7966.771 0.00 3.11155 4.87 3 1 2 o 5954.511 6771.340 0.00 3.11155 4.06 3 0 4 o 429.038 484.865 0.00 3.10423 0.28 1 1 6 o 63.393 129.267 180.00 3.02358 0.02 1 1 -6 o 64.969 130.922 180.00 3.02358 0.02 2 1 5 o 9087.790 9511.729 180.00 2.99697 5.77 2 1 -5 o 11384.511 11914.275 0.00 2.99697 7.27 4 0 0 o 21749.760 22132.359 0.00 2.94736 6.72 3 1 -3 o 5114.214 5245.463 0.00 2.94269 3.10 3 1 3 o 1492.739 1527.309 180.00 2.94269 0.89 2 0 6 o 10541.402 10383.881 0.00 2.92880 6.49 4 0 1 o 57504.12 55302.23 180.00 2.91663 34.60 4 0 2 o 51647.93 48155.17 0.00 2.82989 29.20 2 2 4 o 457.348 439.246 0.00 2.82437 0.13 2 2 -4 o 11842.372 11355.511 0.00 2.82437 3.36 3 0 5 o 519.637 510.209 0.00 2.82026 0.28 1 0 7 o 16105.484 16315.309 180.00 2.80938 8.93 3 1 -4 o 498.184 260.297 0.00 2.74665 0.26 3 1 4 o 163.658 87.828 0.00 2.74665 0.08 3 2 0 o 103.055 91.132 180.00 2.70468 0.06 4 0 3 o 150.383 144.948 180.00 2.70107 0.07 2 1 -6 o 23727.248 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