#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:51:37 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565845.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_1565845
loop_
_publ_author_name
'Jeong, Rokam'
'Eom, Jae-Hoon'
'Gong, Jintaek'
'Kang, Minsang'
'Kim, Jaewook'
'Lee, Hee-Seung'
_publ_section_title
;
 Programmed hierarchical radial association of anisotropic foldamer
 assemblies.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              1700
_journal_page_last               1705
_journal_paper_doi               10.1039/d1nr05135k
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C45 N7 O10 S'
_chemical_formula_weight         830.59
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32'
_audit_creation_date             2018-07-30T07:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-07-30T07:04  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            3
_cell_length_a                   14.33767(6)
_cell_length_b                   14.33767
_cell_length_c                   21.39635(14)
_cell_volume                     3809.14(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5173
_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.
;
_pd_block_id
2018-07-30T07:04|(AB)3CYSSH_C03|Jintaek_Gong|9B_HRPD
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        74.735
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        13748
_pd_phase_name                   '(AB)3Cys(SH) Foldecture'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        74.735
_pd_proc_2theta_range_min        6.0
_pd_proc_info_datetime           2018-07-30T07:04:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    647.115     2:    1.67829     3:    2.84180     4:   -6.55014    
      5:    2.47887     6:   -4.08743    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.03219  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90934, Max=   1.04867
;
_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)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(GP)   =    0.186 #5(LX)   =    1.384 #6(ptec) =     0.00
 #7(trns) =    -1.43 #8(shft) =  -0.3853 #9(sfec) =     0.00
 #10(S/L) =   0.0107 #11(H/L) =   0.0107 #12(eta) =   0.1064
 #13(S400 ) =  2.4E-03 #14(S004 ) =  1.2E-04 #15(S202 ) =  3.4E-04
 #16(S310 ) = -1.6E-05 #17(S211 ) =  0.0E+00
 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        0.0527
_pd_proc_ls_prof_wR_expected     0.0341
_pd_proc_ls_prof_wR_factor       0.0720
_pd_proc_number_of_points        13748
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_restraints     193
_refine_ls_R_Fsqd_factor         0.16238
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.252
_reflns_d_resolution_low         12.417
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             1369
_cod_data_source_file            d1nr05135k2.cif
_cod_data_source_block           (AB)3CYSSH_C03_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (97 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (132 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565845.cif.
;
_cod_original_cell_volume        3809.15(4)
_cod_database_code               1565845
_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+2/3
3 y-x,-x,+z+1/3
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
C C1 -0.30660(18) 1.07399(24) 0.4886(7) 1.0 Uiso 0.458(8) 3
C C2 -0.41140(15) 1.05409(33) 0.48438(8) 1.0 Uiso 0.458(8) 3
C C3 -0.47637(17) 0.99385(30) 0.43563(11) 1.0 Uiso 0.458(8) 3
C C4 -0.43715(19) 0.95263(24) 0.39153(9) 1.0 Uiso 0.458(8) 3
C C5 -0.33266(15) 0.97210(31) 0.39588(9) 1.0 Uiso 0.458(8) 3
C C6 -0.26581(13) 1.03403(21) 0.44410(8) 1.0 Uiso 0.458(8) 3
C C7 -0.15371(22) 1.05272(18) 0.44884(12) 1.0 Uiso 0.259(8) 3
C C8 -0.05462(14) 0.97653(18) 0.40736(11) 1.0 Uiso 0.259(8) 3
C C9 -0.06443(13) 0.87942(15) 0.37276(8) 1.0 Uiso 0.0777(9) 3
C C10 -0.14367(18) 0.84979(19) 0.31864(8) 1.0 Uiso 0.0777(9) 3
C C11 -0.07357(24) 0.79181(13) 0.47531(7) 1.0 Uiso 0.0777(9) 3
C C12 -0.10729(19) 0.68510(16) 0.50733(7) 1.0 Uiso 0.0777(9) 3
C C13 -0.1029(4) 0.6923(4) 0.57952(10) 1.0 Uiso 0.0777(9) 3
C C14 -0.2185(4) 0.6409(6) 0.59993(12) 1.0 Uiso 0.0777(9) 3
C C15 -0.2797(4) 0.55137(30) 0.55362(9) 1.0 Uiso 0.0777(9) 3
C C16 -0.22490(17) 0.59838(17) 0.49065(7) 1.0 Uiso 0.0777(9) 3
C C17 -0.27776(14) 0.49589(20) 0.39238(8) 1.0 Uiso 0.0777(9) 3
C C18 -0.24967(15) 0.43035(17) 0.34781(8) 1.0 Uiso 0.0777(9) 3
C C19 -0.2914(4) 0.4324(4) 0.28200(11) 1.0 Uiso 0.0777(9) 3
C C20 -0.3007(5) 0.31487(30) 0.37261(12) 1.0 Uiso 0.0777(9) 3
C C21 -0.06578(12) 0.58040(13) 0.33100(11) 1.0 Uiso 0.0777(9) 3
C C22 0.05177(14) 0.62097(18) 0.34366(8) 1.0 Uiso 0.0777(9) 3
C C23 0.12736(33) 0.72636(32) 0.30893(11) 1.0 Uiso 0.0777(9) 3
C C24 0.2223(5) 0.7793(5) 0.35017(12) 1.0 Uiso 0.0777(9) 3
C C25 0.17541(32) 0.76384(26) 0.41447(11) 1.0 Uiso 0.0777(9) 3
C C26 0.07813(17) 0.64880(15) 0.41393(8) 1.0 Uiso 0.0777(9) 3
C C27 0.03041(14) 0.50170(18) 0.48884(10) 1.0 Uiso 0.0777(9) 3
C C28 0.05613(16) 0.41476(17) 0.51044(8) 1.0 Uiso 0.0777(9) 3
C C29 0.12922(35) 0.4556(5) 0.56775(11) 1.0 Uiso 0.0777(9) 3
C C30 -0.04870(33) 0.3122(5) 0.52642(12) 1.0 Uiso 0.0777(9) 3
C C31 0.07523(12) 0.37338(23) 0.40098(7) 1.0 Uiso 0.0777(9) 3
C C32 0.14304(15) 0.35455(20) 0.35337(8) 1.0 Uiso 0.0777(9) 3
C C33 0.0773(4) 0.28630(33) 0.29658(10) 1.0 Uiso 0.0777(9) 3
C C34 0.1268(5) 0.3584(7) 0.23958(12) 1.0 Uiso 0.0777(9) 3
C C35 0.24164(32) 0.4304(4) 0.25687(9) 1.0 Uiso 0.0777(9) 3
C C36 0.23460(15) 0.46042(21) 0.32469(8) 1.0 Uiso 0.0777(9) 3
C C37 0.37185(14) 0.57747(18) 0.40071(9) 1.0 Uiso 0.0777(9) 3
C C38 0.47561(15) 0.60075(15) 0.43497(8) 1.0 Uiso 0.0777(9) 3
C C39 0.57331(32) 0.6805(5) 0.39649(12) 1.0 Uiso 0.0777(9) 3
C C40 0.4767(4) 0.6474(4) 0.49948(11) 1.0 Uiso 0.0777(9) 3
C C41 0.39721(12) 0.41322(14) 0.46878(11) 1.0 Uiso 0.107(4) 3
C C42 0.34458(19) 0.22646(21) 0.49562(10) 1.0 Uiso 0.107(4) 3
C C43 0.3521(5) 0.2440(8) 0.56542(12) 1.0 Uiso 0.107(4) 3
C C44 0.3870(4) 0.15225(33) 0.47779(13) 1.0 Uiso 0.107(4) 3
C C45 0.23116(32) 0.1875(7) 0.47245(13) 1.0 Uiso 0.107(4) 3
N N46 -0.09274(31) 0.78640(18) 0.41317(9) 1.0 Uiso 0.0777(9) 3
N N47 -0.22941(16) 0.51710(19) 0.44795(9) 1.0 Uiso 0.0777(9) 3
N N48 -0.13257(14) 0.47715(23) 0.34572(12) 1.0 Uiso 0.0777(9) 3
N N49 0.09806(16) 0.57138(18) 0.44684(10) 1.0 Uiso 0.0777(9) 3
N N50 0.11197(16) 0.39237(31) 0.46002(9) 1.0 Uiso 0.0777(9) 3
N N51 0.33614(14) 0.49948(27) 0.35765(10) 1.0 Uiso 0.0777(9) 3
N N52 0.47865(14) 0.50086(18) 0.44229(11) 1.0 Uiso 0.0777(9) 3
O O53 -0.15088(18) 0.96206(18) 0.42110(12) 1.0 Uiso 0.259(8) 3
O O54 0.02773(30) 1.0630(4) 0.41114(13) 1.0 Uiso 0.259(8) 3
O O55 -0.0260(5) 0.87728(26) 0.50405(11) 1.0 Uiso 0.0777(9) 3
O O56 -0.34196(24) 0.52445(30) 0.37709(12) 1.0 Uiso 0.0777(9) 3
O O57 -0.09808(28) 0.64180(21) 0.31446(13) 1.0 Uiso 0.0777(9) 3
O O58 -0.05172(22) 0.50056(33) 0.50578(12) 1.0 Uiso 0.0777(9) 3
O O59 -0.00543(22) 0.3771(4) 0.38539(11) 1.0 Uiso 0.0777(9) 3
O O60 0.31928(25) 0.61887(26) 0.41800(12) 1.0 Uiso 0.0777(9) 3
O O61 0.31435(21) 0.40696(29) 0.48768(13) 1.0 Uiso 0.107(4) 3
O O62 0.41752(21) 0.33145(17) 0.46613(11) 1.0 Uiso 0.107(4) 3
S S63 -0.0987(7) 0.95015(30) 0.25691(11) 1.0 Uiso 0.247(7) 3
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
C 135.0 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 21.0 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 30.0 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
S 3.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 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
C2 C1 C6 120.6(8) 1_555 . 1_555 n
C1 C2 C3 120.2(6) 1_555 . 1_555 n
C2 C3 C4 119.73(26) 1_555 . 1_555 n
C3 C4 C5 120.13(20) 1_555 . 1_555 n
C4 C5 C6 120.78(27) 1_555 . 1_555 n
C1 C6 C5 118.6(4) 1_555 . 1_555 n
C1 C6 C7 121.23(34) 1_555 . 1_555 n
C5 C6 C7 120.17(23) 1_555 . 1_555 n
C6 C7 O53 108.76(19) 1_555 . 1_555 n
C9 C8 O53 110.70(16) 1_555 . 1_555 n
C9 C8 O54 124.43(32) 1_555 . 1_555 n
O53 C8 O54 123.4(4) 1_555 . 1_555 n
C8 C9 C10 109.85(20) 1_555 . 1_555 n
C8 C9 N46 113.75(17) 1_555 . 1_555 n
C10 C9 N46 111.42(17) 1_555 . 1_555 n
C9 C10 S63 114.26(23) 1_555 . 1_555 n
C12 C11 N46 115.65(16) 1_555 . 1_555 n
C12 C11 O55 121.18(20) 1_555 . 1_555 n
N46 C11 O55 123.02(21) 1_555 . 1_555 n
C11 C12 C13 113.69(24) 1_555 . 1_555 n
C11 C12 C16 111.95(21) 1_555 . 1_555 n
C13 C12 C16 105.89(19) 1_555 . 1_555 n
C12 C13 C14 105.04(26) 1_555 . 1_555 n
C13 C14 C15 104.8(4) 1_555 . 1_555 n
C14 C15 C16 104.50(25) 1_555 . 1_555 n
C12 C16 C15 105.18(18) 1_555 . 1_555 n
C12 C16 N47 112.34(20) 1_555 . 1_555 n
C15 C16 N47 113.02(22) 1_555 . 1_555 n
C18 C17 N47 115.49(24) 1_555 . 1_555 n
C18 C17 O56 120.83(20) 1_555 . 1_555 n
N47 C17 O56 123.67(26) 1_555 . 1_555 n
C17 C18 C19 109.60(30) 1_555 . 1_555 n
C17 C18 C20 108.57(23) 1_555 . 1_555 n
C17 C18 N48 109.37(17) 1_555 . 1_555 n
C19 C18 C20 111.00(25) 1_555 . 1_555 n
C19 C18 N48 109.36(23) 1_555 . 1_555 n
C20 C18 N48 108.92(33) 1_555 . 1_555 n
C22 C21 N48 115.35(20) 1_555 . 1_555 n
C22 C21 O57 121.49(19) 1_555 . 1_555 n
N48 C21 O57 122.73(21) 1_555 . 1_555 n
C21 C22 C23 113.23(25) 1_555 . 1_555 n
C21 C22 C26 110.77(17) 1_555 . 1_555 n
C23 C22 C26 104.69(16) 1_555 . 1_555 n
C22 C23 C24 103.43(28) 1_555 . 1_555 n
C23 C24 C25 104.1(4) 1_555 . 1_555 n
C24 C25 C26 104.56(26) 1_555 . 1_555 n
C22 C26 C25 104.86(15) 1_555 . 1_555 n
C22 C26 N49 112.77(19) 1_555 . 1_555 n
C25 C26 N49 113.26(23) 1_555 . 1_555 n
C28 C27 N49 115.51(21) 1_555 . 1_555 n
C28 C27 O58 121.28(24) 1_555 . 1_555 n
N49 C27 O58 122.96(30) 1_555 . 1_555 n
C27 C28 C29 109.10(31) 1_555 . 1_555 n
C27 C28 C30 109.21(30) 1_555 . 1_555 n
C27 C28 N50 109.49(20) 1_555 . 1_555 n
C29 C28 C30 110.26(22) 1_555 . 1_555 n
C29 C28 N50 109.19(26) 1_555 . 1_555 n
C30 C28 N50 109.57(27) 1_555 . 1_555 n
C32 C31 N50 116.41(22) 1_555 . 1_555 n
C32 C31 O59 121.58(18) 1_555 . 1_555 n
N50 C31 O59 121.88(26) 1_555 . 1_555 n
C31 C32 C33 113.31(25) 1_555 . 1_555 n
C31 C32 C36 113.19(22) 1_555 . 1_555 n
C33 C32 C36 104.93(16) 1_555 . 1_555 n
C32 C33 C34 105.59(28) 1_555 . 1_555 n
C33 C34 C35 104.49(34) 1_555 . 1_555 n
C34 C35 C36 103.01(28) 1_555 . 1_555 n
C32 C36 C35 104.00(20) 1_555 . 1_555 n
C32 C36 N51 112.28(20) 1_555 . 1_555 n
C35 C36 N51 111.95(24) 1_555 . 1_555 n
C38 C37 N51 115.73(24) 1_555 . 1_555 n
C38 C37 O60 120.86(21) 1_555 . 1_555 n
N51 C37 O60 122.78(23) 1_555 . 1_555 n
C37 C38 C39 109.28(22) 1_555 . 1_555 n
C37 C38 C40 108.79(29) 1_555 . 1_555 n
C37 C38 N52 109.74(16) 1_555 . 1_555 n
C39 C38 C40 110.67(24) 1_555 . 1_555 n
C39 C38 N52 108.95(32) 1_555 . 1_555 n
C40 C38 N52 109.41(27) 1_555 . 1_555 n
N52 C41 O61 124.85(27) 1_555 . 1_555 n
N52 C41 O62 109.45(20) 1_555 . 1_555 n
O61 C41 O62 125.47(23) 1_555 . 1_555 n
C43 C42 C44 110.2(5) 1_555 . 1_555 n
C43 C42 C45 111.1(4) 1_555 . 1_555 n
C43 C42 O62 107.3(4) 1_555 . 1_555 n
C44 C42 C45 113.1(4) 1_555 . 1_555 n
C44 C42 O62 106.25(24) 1_555 . 1_555 n
C45 C42 O62 108.6(4) 1_555 . 1_555 n
C9 N46 C11 124.88(19) 1_555 . 1_555 n
C16 N47 C17 123.52(26) 1_555 . 1_555 n
C18 N48 C21 122.44(27) 1_555 . 1_555 n
C26 N49 C27 123.36(23) 1_555 . 1_555 n
C28 N50 C31 122.20(26) 1_555 . 1_555 n
C36 N51 C37 123.16(29) 1_555 . 1_555 n
C38 N52 C41 121.64(21) 1_555 . 1_555 n
C7 O53 C8 116.49(20) 1_555 . 1_555 n
C41 O62 C42 121.28(25) 1_555 . 1_555 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
C1 C2 1.385(4) . 1_555 n
C1 C6 1.383(11) . 1_555 n
C2 C1 1.385(4) . 1_555 n
C2 C3 1.3774(30) . 1_555 n
C3 C2 1.3774(30) . 1_555 n
C3 C4 1.374(4) . 1_555 n
C4 C3 1.374(4) . 1_555 n
C4 C5 1.383(4) . 1_555 n
C5 C4 1.383(4) . 1_555 n
C5 C6 1.3859(26) . 1_555 n
C6 C1 1.383(11) . 1_555 n
C6 C5 1.3859(26) . 1_555 n
C6 C7 1.495(4) . 1_555 n
C7 C6 1.495(4) . 1_555 n
C7 O53 1.448(4) . 1_555 n
C8 C9 1.5201(33) . 1_555 n
C8 O53 1.3222(34) . 1_555 n
C8 O54 1.214(4) . 1_555 n
C9 C8 1.5201(33) . 1_555 n
C9 C10 1.5263(25) . 1_555 n
C9 N46 1.4662(30) . 1_555 n
C10 C9 1.5263(25) . 1_555 n
C10 S63 1.817(4) . 1_555 n
C11 C12 1.5179(28) . 1_555 n
C11 N46 1.3520(26) . 1_555 n
C11 O55 1.2284(33) . 1_555 n
C12 C11 1.5179(28) . 1_555 n
C12 C13 1.5473(26) . 1_555 n
C12 C16 1.5557(26) . 1_555 n
C13 C12 1.5473(26) . 1_555 n
C13 C14 1.503(7) . 1_555 n
C14 C13 1.503(7) . 1_555 n
C14 C15 1.508(6) . 1_555 n
C15 C14 1.508(6) . 1_555 n
C15 C16 1.5354(29) . 1_555 n
C16 C12 1.5557(26) . 1_555 n
C16 C15 1.5354(29) . 1_555 n
C16 N47 1.4566(33) . 1_555 n
C17 C18 1.5275(34) . 1_555 n
C17 N47 1.3326(26) . 1_555 n
C17 O56 1.224(5) . 1_555 n
C18 C17 1.5275(34) . 1_555 n
C18 C19 1.536(4) . 1_555 n
C18 C20 1.532(4) . 1_555 n
C18 N48 1.4644(27) . 1_555 n
C19 C18 1.536(4) . 1_555 n
C20 C18 1.532(4) . 1_555 n
C21 C22 1.5073(24) . 1_555 n
C21 N48 1.3380(30) . 1_555 n
C21 O57 1.234(4) . 1_555 n
C22 C21 1.5073(24) . 1_555 n
C22 C23 1.540(4) . 1_555 n
C22 C26 1.5531(25) . 1_555 n
C23 C22 1.540(4) . 1_555 n
C23 C24 1.475(6) . 1_555 n
C24 C23 1.475(6) . 1_555 n
C24 C25 1.498(4) . 1_555 n
C25 C24 1.498(4) . 1_555 n
C25 C26 1.5380(31) . 1_555 n
C26 C22 1.5531(25) . 1_555 n
C26 C25 1.5380(31) . 1_555 n
C26 N49 1.4582(35) . 1_555 n
C27 C28 1.537(4) . 1_555 n
C27 N49 1.3333(26) . 1_555 n
C27 O58 1.224(4) . 1_555 n
C28 C27 1.537(4) . 1_555 n
C28 C29 1.527(4) . 1_555 n
C28 C30 1.526(4) . 1_555 n
C28 N50 1.471(4) . 1_555 n
C29 C28 1.527(4) . 1_555 n
C30 C28 1.526(4) . 1_555 n
C31 C32 1.5226(31) . 1_555 n
C31 N50 1.3431(24) . 1_555 n
C31 O59 1.230(5) . 1_555 n
C32 C31 1.5226(31) . 1_555 n
C32 C33 1.5492(32) . 1_555 n
C32 C36 1.5527(27) . 1_555 n
C33 C32 1.5492(32) . 1_555 n
C33 C34 1.525(5) . 1_555 n
C34 C33 1.525(5) . 1_555 n
C34 C35 1.488(6) . 1_555 n
C35 C34 1.488(6) . 1_555 n
C35 C36 1.5313(30) . 1_555 n
C36 C32 1.5527(27) . 1_555 n
C36 C35 1.5313(30) . 1_555 n
C36 N51 1.4544(26) . 1_555 n
C37 C38 1.5381(29) . 1_555 n
C37 N51 1.3374(35) . 1_555 n
C37 O60 1.227(5) . 1_555 n
C38 C37 1.5381(29) . 1_555 n
C38 C39 1.532(4) . 1_555 n
C38 C40 1.530(4) . 1_555 n
C38 N52 1.463(4) . 1_555 n
C39 C38 1.532(4) . 1_555 n
C40 C38 1.530(4) . 1_555 n
C41 N52 1.3403(24) . 1_555 n
C41 O61 1.215(4) . 1_555 n
C41 O62 1.343(4) . 1_555 n
C42 C43 1.5092(35) . 1_555 n
C42 C44 1.515(7) . 1_555 n
C42 C45 1.514(5) . 1_555 n
C42 O62 1.4777(30) . 1_555 n
C43 C42 1.5092(35) . 1_555 n
C44 C42 1.515(7) . 1_555 n
C45 C42 1.514(5) . 1_555 n
N46 C9 1.4662(30) . 1_555 n
N46 C11 1.3520(26) . 1_555 n
N47 C16 1.4566(33) . 1_555 n
N47 C17 1.3326(26) . 1_555 n
N48 C18 1.4644(27) . 1_555 n
N48 C21 1.3380(30) . 1_555 n
N49 C26 1.4582(35) . 1_555 n
N49 C27 1.3333(26) . 1_555 n
N50 C28 1.471(4) . 1_555 n
N50 C31 1.3431(24) . 1_555 n
N51 C36 1.4544(26) . 1_555 n
N51 C37 1.3374(35) . 1_555 n
N52 C38 1.463(4) . 1_555 n
N52 C41 1.3403(24) . 1_555 n
O53 C7 1.448(4) . 1_555 n
O53 C8 1.3222(34) . 1_555 n
O54 C8 1.214(4) . 1_555 n
O55 C11 1.2284(33) . 1_555 n
O56 C17 1.224(5) . 1_555 n
O57 C21 1.234(4) . 1_555 n
O58 C27 1.224(4) . 1_555 n
O59 C31 1.230(5) . 1_555 n
O60 C37 1.227(5) . 1_555 n
O61 C41 1.215(4) . 1_555 n
O62 C41 1.343(4) . 1_555 n
O62 C42 1.4777(30) . 1_555 n
S63 C10 1.817(4) . 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
619.0 0.001616 661.39496 661.39642
578.0 0.001730 661.36432 661.36578
709.0 0.001410 661.33374 661.33521
620.0 0.001613 661.30316 661.30463
647.0 0.001546 661.27264 661.27411
668.0 0.001497 661.24213 661.24359
521.0 0.001919 661.21161 661.21307
629.0 0.001590 661.18115 661.18262
696.0 0.001437 661.15076 661.15216
684.0 0.001462 661.12030 661.12177
699.0 0.001431 661.08997 661.09137
481.0 0.002079 661.05957 661.06097
650.0 0.001538 661.02924 661.03064
594.0 0.001684 660.99890 661.00031
663.0 0.001508 660.96863 660.97003
695.0 0.001439 660.93835 660.93976
728.0 0.001374 660.90814 660.90955
716.0 0.001397 660.87793 660.87933
553.0 0.001808 660.84772 660.84912
589.0 0.001698 660.81757 660.81897
709.0 0.001410 660.78741 660.78882
677.0 0.001477 660.75732 660.75867
660.0 0.001515 660.72723 660.72858
642.0 0.001558 660.69714 660.69855
710.0 0.001408 660.66711 660.66846
645.0 0.001550 660.63708 660.63849
764.0 0.001309 660.60712 660.60846
595.0 0.001681 660.57715 660.57849
628.0 0.001592 660.54724 660.54858
486.0 0.002058 660.51727 660.51862
752.0 0.001330 660.48743 660.48877
699.0 0.001431 660.45752 660.45886
617.0 0.001621 660.42767 660.42902
613.0 0.001631 660.39789 660.39923
713.0 0.001403 660.36810 660.36938
643.0 0.001555 660.33832 660.33966
580.0 0.001724 660.30859 660.30988
708.0 0.001412 660.27887 660.28015
672.0 0.001488 660.24915 660.25049
624.0 0.001603 660.21948 660.22076
730.0 0.001370 660.18988 660.19116
548.0 0.001825 660.16022 660.16150
593.0 0.001686 660.13062 660.13190
737.0 0.001357 660.10107 660.10236
712.0 0.001404 660.07153 660.07281
800.0 0.001250 660.04199 660.04327
765.0 0.001307 660.01251 660.01379
631.0 0.001585 659.98303 659.98431
722.0 0.001385 659.95355 659.95483
617.0 0.001621 659.92413 659.92542
643.0 0.001555 659.89478 659.89600
594.0 0.001684 659.86536 659.86664
594.0 0.001684 659.83600 659.83728
702.0 0.001425 659.80670 659.80792
582.0 0.001718 659.77740 659.77863
602.0 0.001661 659.74811 659.74933
663.0 0.001508 659.71887 659.72009
526.0 0.001901 659.68964 659.69086
742.0 0.001348 659.66046 659.66162
696.0 0.001437 659.63129 659.63245
676.0 0.001479 659.60211 659.60333
729.0 0.001372 659.57300 659.57416
555.0 0.001802 659.54388 659.54504
642.0 0.001558 659.51477 659.51599
711.0 0.001406 659.48572 659.48694
591.0 0.001692 659.45667 659.45789
635.0 0.001575 659.42767 659.42883
630.0 0.001587 659.39868 659.39984
584.0 0.001712 659.36975 659.37091
730.0 0.001370 659.34082 659.34198
536.0 0.001866 659.31189 659.31305
586.0 0.001706 659.28302 659.28418
624.0 0.001603 659.25415 659.25531
766.0 0.001305 659.22528 659.22644
615.0 0.001626 659.19647 659.19763
627.0 0.001595 659.16766 659.16882
668.0 0.001497 659.13892 659.14008
623.0 0.001605 659.11017 659.11133
646.0 0.001548 659.08148 659.08258
556.0 0.001799 659.05273 659.05389
729.0 0.001372 659.02411 659.02521
688.0 0.001453 658.99542 658.99658
606.0 0.001650 658.96680 658.96796
732.0 0.001366 658.93823 658.93933
592.0 0.001689 658.90967 658.91077
633.0 0.001580 658.88110 658.88220
608.0 0.001645 658.85254 658.85364
660.0 0.001515 658.82404 658.82513
689.0 0.001451 658.79559 658.79669
618.0 0.001618 658.76715 658.76819
623.0 0.001605 658.73871 658.73975
635.0 0.001575 658.71027 658.71136
539.0 0.001855 658.68188 658.68298
701.0 0.001427 658.65356 658.65460
708.0 0.001412 658.62518 658.62628
708.0 0.001412 658.59692 659.38654
588.0 0.001701 658.56860 659.37378
655.0 0.001527 658.54034 659.36151
708.0 0.001412 658.51208 659.34979
683.0 0.001464 658.48389 659.33856
646.0 0.001548 658.45569 659.32788
534.0 0.001873 658.42755 659.31781
708.0 0.001412 658.39941 659.30823
673.0 0.001486 658.37128 659.29944
686.0 0.001458 658.34314 659.29114
710.0 0.001408 658.31512 659.28357
612.0 0.001634 658.28705 659.27673
655.0 0.001527 658.25903 659.27051
693.0 0.001443 658.23102 659.26520
654.0 0.001529 658.20306 659.26056
667.0 0.001499 658.17511 659.25684
582.0 0.001718 658.14716 659.25391
765.0 0.001307 658.11926 659.25195
612.0 0.001634 658.09137 659.25092
642.0 0.001558 658.06348 659.25085
743.0 0.001346 658.03564 659.25189
619.0 0.001616 658.00787 659.25397
687.0 0.001456 657.98004 659.25714
740.0 0.001351 657.95233 659.26166
662.0 0.001511 657.92456 659.26733
841.0 0.001189 657.89685 659.27435
664.0 0.001506 657.86914 659.28278
744.0 0.001344 657.84149 659.29266
572.0 0.001748 657.81384 659.30414
707.0 0.001414 657.78619 659.31720
630.0 0.001587 657.75861 659.33197
616.0 0.001623 657.73102 659.34857
654.0 0.001529 657.70349 659.36713
690.0 0.001449 657.67596 659.38770
734.0 0.001362 657.64844 659.41040
554.0 0.001805 657.62097 659.43542
692.0 0.001445 657.59351 659.46283
688.0 0.001453 657.56610 659.49286
710.0 0.001408 657.53864 659.52557
773.0 0.001294 657.51129 659.56122
642.0 0.001558 657.48389 659.59991
635.0 0.001575 657.45654 659.64197
730.0 0.001370 657.42926 659.68750
602.0 0.001661 657.40198 659.73676
649.0 0.001541 657.37469 659.79004
581.0 0.001721 657.34741 659.84772
585.0 0.001709 657.32019 659.90997
634.0 0.001577 657.29303 659.97711
601.0 0.001664 657.26581 660.04968
706.0 0.001416 657.23865 660.12793
775.0 0.001290 657.21155 660.21240
643.0 0.001555 657.18445 660.30353
805.0 0.001242 657.15735 660.40192
684.0 0.001462 657.13031 660.50818
657.0 0.001522 657.10327 660.62299
685.0 0.001460 657.07623 660.74695
727.0 0.001376 657.04926 660.88110
703.0 0.001422 657.02228 661.02631
689.0 0.001451 656.99536 661.18353
730.0 0.001370 656.96838 661.35406
679.0 0.001473 656.94153 661.53912
647.0 0.001546 656.91461 661.74036
733.0 0.001364 656.88776 661.95935
689.0 0.001451 656.86096 662.19806
738.0 0.001355 656.83417 662.45880
628.0 0.001592 656.80737 662.74402
645.0 0.001550 656.78058 663.05676
661.0 0.001513 656.75385 663.40045
696.0 0.001437 656.72717 663.77905
712.0 0.001404 656.70044 664.19745
716.0 0.001397 656.67377 664.66107
662.0 0.001511 656.64716 665.17670
659.0 0.001517 656.62054 665.75238
657.0 0.001522 656.59393 666.39801
712.0 0.001404 656.56738 667.12555
725.0 0.001379 656.54083 667.95013
655.0 0.001527 656.51428 668.89081
627.0 0.001595 656.48779 669.97192
711.0 0.001406 656.46130 671.22595
740.0 0.001351 656.43481 672.69678
733.0 0.001364 656.40839 674.44830
749.0 0.001335 656.38196 676.58618
738.0 0.001355 656.35559 679.30792
766.0 0.001305 656.32922 682.99237
784.0 0.001276 656.30286 688.27704
802.0 0.001247 656.27655 696.02130
766.0 0.001305 656.25024 707.03687
721.0 0.001387 656.22394 721.26483
809.0 0.001236 656.19769 737.95374
902.0 0.001109 656.17145 759.04517
822.0 0.001217 656.14526 784.45526
781.0 0.001280 656.11908 809.75775
967.0 0.001034 656.09290 839.36078
1011.0 0.000989 656.06677 874.87610
923.0 0.001083 656.04065 909.50110
815.0 0.001227 656.01459 951.55206
905.0 0.001105 655.98846 1000.68652
913.0 0.001095 655.96246 1051.28735
1227.0 0.000815 655.93640 1115.86389
1138.0 0.000879 655.91040 1187.90515
1281.0 0.000781 655.88446 1274.50159
1264.0 0.000791 655.85846 1383.18127
1459.0 0.000685 655.83252 1517.37183
1511.0 0.000662 655.80664 1690.41211
1807.0 0.000553 655.78076 1894.93958
1822.0 0.000549 655.75488 2097.71191
1870.0 0.000535 655.72900 2208.47021
1854.0 0.000539 655.70319 2101.12500
1715.0 0.000583 655.67743 1763.54224
1777.0 0.000563 655.65161 1383.12793
1576.0 0.000635 655.62585 1099.12219
1533.0 0.000652 655.60016 926.77557
1383.0 0.000723 655.57440 833.21057
1416.0 0.0 655.54877 .
1437.0 0.0 655.52307 .
1245.0 0.0 655.49744 .
1329.0 0.0 655.47180 .
1354.0 0.0 655.44623 .
1266.0 0.0 655.42065 .
1223.0 0.0 655.39508 .
1275.0 0.0 655.36957 .
1208.0 0.0 655.34406 .
1160.0 0.0 655.31854 .
1008.0 0.0 655.29309 .
994.0 0.0 655.26770 .
1041.0 0.0 655.24225 .
960.0 0.0 655.21686 .
908.0 0.0 655.19147 .
935.0 0.0 655.16614 .
867.0 0.0 655.14081 .
825.0 0.0 655.11548 .
864.0 0.0 655.09021 .
731.0 0.001368 655.06494 665.89008
800.0 0.001250 655.03973 665.11578
691.0 0.001447 655.01453 664.41718
799.0 0.001252 654.98932 663.78436
841.0 0.001189 654.96411 663.20905
657.0 0.001522 654.93896 662.68414
785.0 0.001274 654.91388 662.20361
719.0 0.001391 654.88873 661.76233
701.0 0.001427 654.86365 661.35596
700.0 0.001429 654.83862 660.98059
704.0 0.001420 654.81360 660.63306
735.0 0.001361 654.78857 660.31042
671.0 0.001490 654.76355 660.01019
719.0 0.001391 654.73859 659.73016
720.0 0.001389 654.71362 659.46838
653.0 0.001531 654.68872 659.22314
654.0 0.001529 654.66382 658.99304
626.0 0.001597 654.63892 658.77655
704.0 0.001420 654.61407 658.57263
746.0 0.001340 654.58923 658.38019
679.0 0.001473 654.56439 658.19812
667.0 0.001499 654.53961 658.02582
753.0 0.001328 654.51483 657.86230
669.0 0.001495 654.49011 657.70697
679.0 0.001473 654.46539 657.55920
729.0 0.001372 654.44067 657.41840
691.0 0.001447 654.41602 657.28406
705.0 0.001418 654.39130 657.15570
703.0 0.001422 654.36670 657.03290
605.0 0.001653 654.34204 656.91534
759.0 0.001318 654.31744 656.80249
709.0 0.001410 654.29291 656.69421
673.0 0.001486 654.26837 656.59009
635.0 0.001575 654.24384 656.48993
653.0 0.001531 654.21930 656.39337
697.0 0.001435 654.19482 656.30029
646.0 0.001548 654.17035 656.21045
644.0 0.001553 654.14594 656.12360
640.0 0.001563 654.12152 656.03967
561.0 0.001783 654.09711 655.95831
691.0 0.001447 654.07269 655.87958
722.0 0.001385 654.04834 655.80322
675.0 0.001481 654.02405 655.72900
678.0 0.001475 653.99969 655.65704
712.0 0.001404 653.97540 655.58698
726.0 0.001377 653.95117 655.51886
683.0 0.001464 653.92694 655.45251
694.0 0.001441 653.90271 655.38788
714.0 0.001401 653.87848 655.32477
644.0 0.001553 653.85431 655.26331
599.0 0.001669 653.83014 653.83057
753.0 0.001328 653.80603 653.80646
687.0 0.001456 653.78192 653.78235
660.0 0.001515 653.75781 653.75824
657.0 0.001522 653.73370 653.73413
712.0 0.001404 653.70966 653.71008
628.0 0.001592 653.68567 653.68610
750.0 0.001333 653.66162 653.66205
636.0 0.001572 653.63763 653.63806
668.0 0.001497 653.61371 653.61414
746.0 0.001340 653.58978 653.59015
662.0 0.001511 653.56586 653.56622
686.0 0.001458 653.54193 653.54236
671.0 0.001490 653.51807 653.51849
599.0 0.001669 653.49420 653.49463
633.0 0.001580 653.47040 653.47076
575.0 0.001739 653.44653 653.44696
581.0 0.001721 653.42279 653.42316
621.0 0.001610 653.39899 653.39941
691.0 0.001447 653.37524 653.37561
663.0 0.001508 653.35150 653.35193
595.0 0.001681 653.32782 653.32819
738.0 0.001355 653.30414 653.30450
638.0 0.001567 653.28046 653.28082
534.0 0.001873 653.25684 653.25720
649.0 0.001541 653.23322 653.23358
616.0 0.001623 653.20959 653.20996
578.0 0.001730 653.18604 653.18640
695.0 0.001439 653.16248 653.16284
678.0 0.001475 653.13898 653.13934
712.0 0.001404 653.11548 653.11578
593.0 0.001686 653.09198 653.09229
629.0 0.001590 653.06848 653.06885
669.0 0.001495 653.04504 653.04541
579.0 0.001727 653.02161 653.02197
652.0 0.001534 652.99823 652.99854
727.0 0.001376 652.97485 652.97516
701.0 0.001427 652.95148 652.95178
623.0 0.001605 652.92810 652.92847
598.0 0.001672 652.90479 652.90515
672.0 0.001488 652.88153 652.88184
579.0 0.001727 652.85822 652.85858
636.0 0.001572 652.83496 652.83533
639.0 0.001565 652.81177 652.81207
687.0 0.001456 652.78851 652.78888
622.0 0.001608 652.76532 652.76563
588.0 0.001701 652.74219 652.74249
728.0 0.001374 652.71899 652.71930
689.0 0.001451 652.69592 652.69617
638.0 0.001567 652.67279 652.67310
640.0 0.001563 652.64972 652.65002
586.0 0.001706 652.62665 652.62695
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581.0 0.001721 638.83289 652.25616
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634.0 0.001577 638.84802 649.63361
608.0 0.001645 638.85181 649.10846
677.0 0.001477 638.85559 646.62830
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620.0 0.001613 638.86700 645.49103
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574.0 0.001742 638.88214 644.33148
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639.0 0.001565 638.89355 643.65521
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745.0 0.001342 638.90491 643.10107
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653.0 0.001531 638.93915 641.93335
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710.0 0.001408 638.94672 641.74451
716.0 0.001397 638.95056 641.65723
643.0 0.001555 638.95435 641.57434
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580.0 0.001724 638.98102 641.09607
693.0 0.001443 638.98480 641.03979
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693.0 0.001443 639.00006 640.83875
691.0 0.001447 639.00391 640.79382
621.0 0.001610 639.00769 640.75079
706.0 0.001416 639.01154 640.70966
639.0 0.001565 639.01532 640.67017
650.0 0.001538 639.01917 640.63239
635.0 0.001575 639.02301 640.59607
616.0 0.001623 639.02679 640.56128
639.0 0.001565 639.03064 640.52789
683.0 0.001464 639.03442 640.49579
625.0 0.001600 639.03827 640.46503
678.0 0.001475 639.04211 640.43549
690.0 0.001449 639.04590 640.40710
617.0 0.001621 639.04974 640.37982
587.0 0.001704 639.05359 640.35352
650.0 0.001538 639.05737 640.32837
632.0 0.001582 639.06122 640.30408
634.0 0.001577 639.06506 640.28076
635.0 0.001575 639.06885 640.25830
634.0 0.001577 639.07269 640.23669
738.0 0.001355 639.07654 640.21594
582.0 0.001718 639.08032 640.19580
592.0 0.001689 639.08417 640.17651
720.0 0.001389 639.08801 640.15796
668.0 0.001497 639.09186 640.14014
689.0 0.001451 639.09564 640.12292
722.0 0.001385 639.09949 640.10626
592.0 0.001689 639.10333 640.09033
675.0 0.001481 639.10718 640.07489
612.0 0.001634 639.11102 640.06000
678.0 0.001475 639.11481 640.04572
615.0 0.001626 639.11865 640.03186
681.0 0.001468 639.12250 639.12488
754.0 0.001326 639.12634 639.12872
689.0 0.001451 639.13019 639.13257
705.0 0.001418 639.13403 639.13641
668.0 0.001497 639.13788 639.14026
669.0 0.001495 639.14166 639.14410
619.0 0.001616 639.14551 639.14795
742.0 0.001348 639.14935 639.15173
611.0 0.001637 639.15320 639.15558
704.0 0.001420 639.15704 639.15942
688.0 0.001453 639.16089 639.16327
583.0 0.001715 639.16473 639.16711
736.0 0.001359 639.16858 639.17096
658.0 0.001520 639.17242 639.17480
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645.0 0.001550 639.18011 639.18250
600.0 0.001667 639.18396 639.18634
653.0 0.001531 639.18781 639.19019
613.0 0.001631 639.19165 639.19403
636.0 0.001572 639.19550 639.19788
604.0 0.001656 639.19934 639.20172
605.0 0.001653 639.20319 639.95288
694.0 0.001441 639.20703 639.97101
574.0 0.001742 639.21088 639.98956
630.0 0.001587 639.21472 640.00861
650.0 0.001538 639.21857 640.02814
641.0 0.001560 639.22241 640.04803
671.0 0.001490 639.22626 640.06842
588.0 0.001701 639.23010 640.08936
675.0 0.001481 639.23395 640.11078
581.0 0.001721 639.23779 640.13275
731.0 0.001368 639.24170 640.15533
615.0 0.001626 639.24554 640.17847
683.0 0.001464 639.24939 640.20221
697.0 0.001435 639.25323 640.22668
756.0 0.001323 639.25708 640.25177
731.0 0.001368 639.26093 640.27759
632.0 0.001582 639.26477 640.30408
639.0 0.001565 639.26868 640.33136
614.0 0.001629 639.27252 640.35950
667.0 0.001499 639.27637 640.38849
639.0 0.001565 639.28021 640.41833
683.0 0.001464 639.28406 640.44904
633.0 0.001580 639.28796 640.48077
670.0 0.001493 639.29181 640.51355
653.0 0.001531 639.29565 640.54736
634.0 0.001577 639.29950 640.58228
627.0 0.001595 639.30334 640.61835
636.0 0.001572 639.30725 640.65570
593.0 0.001686 639.31110 640.69427
724.0 0.001381 639.31494 640.73425
593.0 0.001686 639.31879 640.77570
668.0 0.001497 639.32269 640.81866
685.0 0.001460 639.32654 640.86322
619.0 0.001616 639.33038 640.90936
656.0 0.001524 639.33429 640.95740
617.0 0.001621 639.33813 641.00726
683.0 0.001464 639.34198 641.05914
641.0 0.001560 639.34589 641.11310
650.0 0.001538 639.34973 641.16925
673.0 0.001486 639.35358 641.22778
694.0 0.001441 639.35748 641.28888
694.0 0.001441 639.36133 641.35260
625.0 0.001600 639.36517 641.41913
654.0 0.001529 639.36908 641.48871
680.0 0.001471 639.37292 641.56140
675.0 0.001481 639.37677 641.63751
610.0 0.001639 639.38068 641.71741
676.0 0.001479 639.38452 641.80109
653.0 0.001531 639.38843 641.88904
649.0 0.001541 639.39227 641.98132
581.0 0.001721 639.39612 642.07837
606.0 0.001650 639.40002 642.18066
646.0 0.001548 639.40387 642.28839
596.0 0.001678 639.40778 642.40204
695.0 0.001439 639.41162 642.52216
625.0 0.001600 639.41547 642.64911
668.0 0.001497 639.41937 642.78351
622.0 0.001608 639.42322 642.92609
626.0 0.001597 639.42712 643.07727
638.0 0.001567 639.43097 643.23804
704.0 0.001420 639.43488 643.40900
656.0 0.001524 639.43872 643.59131
640.0 0.001563 639.44263 643.78595
604.0 0.001656 639.44647 643.99396
666.0 0.001502 639.45038 644.21667
636.0 0.001572 639.45422 644.45563
631.0 0.001585 639.45813 644.71234
698.0 0.001433 639.46198 644.98871
720.0 0.001389 639.46588 645.28674
760.0 0.001316 639.46973 645.60901
669.0 0.001495 639.47363 645.95795
670.0 0.001493 639.47748 646.33691
643.0 0.001555 639.48138 646.74915
720.0 0.001389 639.48523 647.19904
652.0 0.001534 639.48914 647.69110
671.0 0.001490 639.49304 648.23096
662.0 0.001511 639.49689 648.82495
611.0 0.001637 639.50079 649.48059
656.0 0.001524 639.50464 650.20685
638.0 0.001567 639.50854 651.01410
668.0 0.001497 639.51239 651.91510
672.0 0.001488 639.51630 652.92468
672.0 0.001488 639.52020 654.06122
685.0 0.001460 639.52405 655.34692
571.0 0.001751 639.52795 656.80878
687.0 0.001456 639.53180 658.48071
678.0 0.001475 639.53571 660.40454
707.0 0.001414 639.53961 662.63342
729.0 0.001372 639.54346 665.23529
723.0 0.001383 639.54736 668.29913
679.0 0.001473 639.55121 671.94580
716.0 0.001397 639.55511 676.35016
745.0 0.001342 639.55902 681.78857
742.0 0.001348 639.56287 688.73889
816.0 0.001225 639.56677 698.07385
733.0 0.001364 639.57068 711.39886
802.0 0.001247 639.57452 731.55969
843.0 0.001186 639.57843 763.26929
828.0 0.001208 639.58234 813.63959
939.0 0.001065 639.58618 892.14093
1089.0 0.000918 639.59009 1009.18201
1102.0 0.000907 639.59399 1172.34875
1283.0 0.000779 639.59784 1380.32849
1554.0 0.000644 639.60175 1617.72998
1613.0 0.000620 639.60565 1853.03625
1826.0 0.000548 639.60956 2036.36780
2018.0 0.000496 639.61340 2109.43677
1987.0 0.000503 639.61731 2037.16907
1868.0 0.000535 639.62122 1838.89954
1678.0 0.000596 639.62506 1580.51770
1362.0 0.000734 639.62897 1326.77917
1038.0 0.000963 639.63287 1115.04199
953.0 0.001049 639.63678 957.78143
801.0 0.001248 639.64063 851.39685
798.0 0.001253 639.64453 784.41748
736.0 0.001359 639.64844 743.96753
720.0 0.001389 639.65234 719.53137
711.0 0.001406 639.65619 704.06958
700.0 0.001429 639.66010 693.50861
650.0 0.001538 639.66400 685.71906
663.0 0.001508 639.66791 679.63867
720.0 0.001389 639.67175 674.72357
718.0 0.001393 639.67566 670.90570
669.0 0.001495 639.67957 667.51642
594.0 0.001684 639.68347 664.65228
677.0 0.001477 639.68732 662.21088
726.0 0.001377 639.69122 660.11383
634.0 0.001577 639.69513 658.30011
646.0 0.001548 639.69904 657.18439
711.0 0.001406 639.70294 655.81116
634.0 0.001577 639.70679 654.60382
578.0 0.001730 639.71069 653.53735
603.0 0.001658 639.71460 652.59137
660.0 0.001515 639.71851 651.74860
682.0 0.001466 639.72241 650.99530
710.0 0.001408 639.72626 650.31952
630.0 0.001587 639.73016 649.71155
692.0 0.001445 639.73407 649.16309
595.0 0.001681 639.73798 648.66687
652.0 0.001534 639.74188 648.21716
649.0 0.001541 639.74573 647.80847
707.0 0.001414 639.74963 647.43646
784.0 0.001276 639.75354 647.09741
675.0 0.001481 639.75745 646.78784
687.0 0.001456 639.76135 646.50476
629.0 0.001590 639.76526 646.24597
706.0 0.001416 639.76917 646.00885
678.0 0.001475 639.77301 645.79169
668.0 0.001497 639.77692 645.59253
629.0 0.001590 639.78082 645.41003
621.0 0.001610 639.78473 645.24286
688.0 0.001453 639.78864 645.08978
672.0 0.001488 639.79254 644.94977
658.0 0.001520 639.79639 644.82184
712.0 0.001404 639.80029 644.70520
657.0 0.001522 639.80420 644.59912
635.0 0.001575 639.80811 644.50275
648.0 0.001543 639.81201 644.41583
684.0 0.001462 639.81592 644.33771
670.0 0.001493 639.81982 644.26794
720.0 0.001389 639.82373 644.20618
618.0 0.001618 639.82758 644.15192
633.0 0.001580 639.83148 644.10492
605.0 0.001653 639.83539 644.06494
694.0 0.001441 639.83929 644.03180
703.0 0.001422 639.84320 644.00525
636.0 0.001572 639.84711 643.98523
713.0 0.001403 639.85101 643.97162
685.0 0.001460 639.85492 643.96423
607.0 0.001647 639.85876 643.96320
607.0 0.001647 639.86267 643.96826
636.0 0.001572 639.86658 643.97974
646.0 0.001548 639.87048 643.99738
710.0 0.001408 639.87439 644.02142
618.0 0.001618 639.87830 644.05200
682.0 0.001466 639.88220 644.08911
565.0 0.001770 639.88611 644.13312
651.0 0.001536 639.89001 644.23425
715.0 0.001399 639.89392 644.29407
674.0 0.001484 639.89777 644.36151
640.0 0.001563 639.90167 644.43695
644.0 0.001553 639.90558 644.52081
679.0 0.001473 639.90948 644.61377
651.0 0.001536 639.91339 644.71613
736.0 0.001359 639.91730 644.82861
690.0 0.001449 639.92120 644.95172
581.0 0.001721 639.92511 645.08649
603.0 0.001658 639.92902 645.23364
632.0 0.001582 639.93292 645.39417
596.0 0.001678 639.93683 645.56927
567.0 0.001764 639.94073 645.76019
623.0 0.001605 639.94458 646.74005
748.0 0.001337 639.94849 646.98175
693.0 0.001443 639.95239 647.24469
740.0 0.001351 639.95630 647.53094
585.0 0.001709 639.96021 647.84296
687.0 0.001456 639.96411 648.18359
627.0 0.001595 639.96802 648.55597
706.0 0.001416 639.97192 648.96393
695.0 0.001439 639.97583 649.41162
627.0 0.001595 639.97974 649.90442
635.0 0.001575 639.98364 651.77490
669.0 0.001495 639.98755 652.40167
709.0 0.001410 639.99146 653.09503
673.0 0.001486 639.99530 653.86530
618.0 0.001618 639.99921 654.72382
620.0 0.001613 640.00311 655.68524
664.0 0.001506 640.00702 656.76709
681.0 0.001468 640.01093 658.34247
665.0 0.001504 640.01483 659.74530
658.0 0.001520 640.01874 661.36047
660.0 0.001515 640.02264 663.24823
683.0 0.001464 640.02655 664.76080
685.0 0.001460 640.03046 667.55408
671.0 0.001490 640.03436 671.13202
686.0 0.001458 640.03827 675.92120
709.0 0.001410 640.04218 682.58972
644.0 0.001553 640.04608 692.12463
691.0 0.001447 640.04993 705.87701
678.0 0.001475 640.05383 725.53058
773.0 0.001294 640.05774 752.94543
832.0 0.001202 640.06165 789.85040
832.0 0.001202 640.06555 837.40332
830.0 0.001205 640.06946 895.72058
974.0 0.001027 640.07336 963.58813
970.0 0.001031 640.07727 1038.51147
1085.0 0.000922 640.08118 1116.96069
1207.0 0.000829 640.08508 1194.89233
1333.0 0.000750 640.08899 1269.15894
1423.0 0.000703 640.09290 1339.06885
1615.0 0.000619 640.09680 1405.66833
1781.0 0.000561 640.10065 1467.89343
1938.0 0.000516 640.10455 1518.69800
2044.0 0.000489 640.10846 1544.32886
1950.0 0.000513 640.11237 1528.92700
1857.0 0.000539 640.11627 1464.25012
1752.0 0.000571 640.12018 1357.61768
1425.0 0.000702 640.12408 1229.00049
1135.0 0.000881 640.12799 1099.58447
1094.0 0.000914 640.13190 984.18481
943.0 0.001060 640.13580 890.29657
917.0 0.001091 640.13971 819.60205
772.0 0.001295 640.14362 769.88513
783.0 0.001277 640.14752 736.95068
650.0 0.001538 640.15137 716.25580
729.0 0.001372 640.15527 703.97882
789.0 0.001267 640.15918 697.46063
692.0 0.001445 640.16309 695.16010
710.0 0.001408 640.16699 696.30127
623.0 0.001605 640.17090 700.36163
815.0 0.001227 640.17480 706.57947
669.0 0.001495 640.17871 713.68042
675.0 0.001481 640.18262 719.64868
685.0 0.001460 640.18652 721.90240
724.0 0.001381 640.19037 718.61182
708.0 0.001412 640.19427 710.27972
674.0 0.001484 640.19818 699.65021
750.0 0.001333 640.20209 689.48004
673.0 0.001486 640.20599 681.26202
679.0 0.001473 640.20990 675.39508
635.0 0.001575 640.21381 671.62451
686.0 0.001458 640.21771 669.42194
659.0 0.001517 640.22162 668.25702
737.0 0.001357 640.22546 667.73425
707.0 0.001414 640.22937 667.60980
708.0 0.001412 640.23328 667.75507
677.0 0.001477 640.23718 668.10889
641.0 0.001560 640.24109 668.64551
657.0 0.001522 640.24500 669.35547
625.0 0.001600 640.24890 670.23889
624.0 0.001603 640.25281 671.30066
759.0 0.001318 640.25665 672.55194
638.0 0.001567 640.26056 674.00739
678.0 0.001475 640.26447 675.68774
666.0 0.001502 640.26837 677.61847
628.0 0.001592 640.27228 679.83301
662.0 0.001511 640.27618 682.37299
674.0 0.001484 640.28009 685.29242
684.0 0.001462 640.28394 688.66339
643.0 0.001555 640.28784 692.58722
704.0 0.001420 640.29175 697.21814
717.0 0.001395 640.29565 702.80450
646.0 0.001548 640.29956 709.76501
787.0 0.001271 640.30347 718.81128
698.0 0.001433 640.30737 731.12994
805.0 0.001242 640.31122 748.61365
893.0 0.001120 640.31512 774.09705
766.0 0.001305 640.31903 811.49554
904.0 0.001106 640.32294 865.68707
1049.0 0.000953 640.32684 941.94312
1059.0 0.000944 640.33075 1044.76904
1150.0 0.000870 640.33459 1176.14502
1354.0 0.000739 640.33850 1333.45398
1559.0 0.000641 640.34241 1507.79871
1635.0 0.000612 640.34631 1683.67358
1847.0 0.000541 640.35022 1840.29895
1952.0 0.000512 640.35406 1955.07300
2093.0 0.000478 640.35797 2011.49731
2031.0 0.000492 640.36188 2010.58472
1930.0 0.000518 640.36578 1977.01782
1978.0 0.000506 640.36969 1951.70618
1970.0 0.000508 640.37354 1975.89404
2000.0 0.000500 640.37744 2078.19922
2249.0 0.000445 640.38135 2266.64868
2539.0 0.000394 640.38525 2524.38330
2876.0 0.0003477 640.38916 2810.19849
3183.0 0.0003142 640.39301 3062.59937
3323.0 0.0003009 640.39691 3211.28955
3404.0 0.0002938 640.40082 3206.09448
3109.0 0.0003216 640.40472 3049.64746
2931.0 0.0003412 640.40857 2798.16479
2710.0 0.000369 640.41248 2520.27173
2425.0 0.000412 640.41638 2259.36304
2250.0 0.000444 640.42029 2025.61938
2201.0 0.000454 640.42413 1808.44287
1949.0 0.000513 640.42804 1597.30164
1662.0 0.000602 640.43195 1395.96326
1402.0 0.000713 640.43585 1217.17981
1187.0 0.000842 640.43970 1070.12891
1032.0 0.000969 640.44360 957.02179
850.0 0.001176 640.44751 875.00879
846.0 0.001182 640.45135 818.36969
852.0 0.001174 640.45526 780.42859
772.0 0.001295 640.45917 755.08521
764.0 0.001309 640.46307 737.66095
648.0 0.001543 640.46692 726.84149
657.0 0.001522 640.47083 717.17346
728.0 0.001374 640.47473 709.38525
660.0 0.001515 640.47858 702.90173
673.0 0.001486 640.48248 697.39355
598.0 0.001672 640.48639 692.65338
663.0 0.001508 640.49023 688.53729
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641.0 . . .
