#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:30:03 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350628.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_4350628
loop_
_publ_author_name
'Brusso, Jaclyn L.'
'Derakhshan, Shahab'
'Itkis, Mikhail E.'
'Kleinke, Holger'
'Haddon, Robert C.'
'Oakley, Richard T.'
'Reed, Robert W.'
'Richardson, John F.'
'Robertson, Craig M.'
'Thompson, Laurence K.'
_publ_section_title
;
 Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in
 bandwidth and conductivity.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10958
_journal_page_last               10966
_journal_paper_doi               10.1021/ic061687c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H11 N3 S2 Se2'
_chemical_formula_weight         419.28
_chemical_name_common            PhBPSTMe
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   15.6723(8)
_cell_length_b                   15.6723
_cell_length_c                   4.6889(7)
_cell_measurement_temperature    293(2)
_cell_volume                     997.39(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.279
_diffrn_radiation_probe          x-ray
_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    2.094
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.029
_pd_meas_2theta_range_max        112.68401
_pd_meas_2theta_range_min        0.28
_pd_meas_number_of_points        3877
_pd_phase_name
'from C:/gsas/calcs/PhBPTSMe/nodissorder/finalgsas.cif'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        112.68334
_pd_proc_2theta_range_min        0.27934
_pd_proc_info_datetime           2006-07-18T18:45:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    4463.63     2:   -734.738     3:   -647.067     4:    60.8910    
      5:    43.3372     6:   -71.2552     7:   -38.8795     8:    5.70126    
      9:   -137.445    10:   -124.781    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 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.
 #1(GU)   = 1600.450 #2(GV)   = -544.149 #3(GW)   =   30.827
 #4(GP)   =   14.941 #5(LX)   =   18.919 #6(LY)   =  129.964
 #7(S/L)  =   0.0150 #8(H/L)  =   0.0064
 #9(trns) =     6.04 #10(shft)=  -6.9229
 #11(stec)=   -30.17 #12(ptec)=    13.66 #13(sfec)=     0.00
 #14(L11) =   -0.762 #15(L22) =   -1.564 #16(L33) =   -3.426
 #17(L12) =    0.407 #18(L13) =    0.081 #19(L23) =    0.039
 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        0.0573
_pd_proc_ls_prof_wR_expected     0.0001
_pd_proc_ls_prof_wR_factor       0.0787
_pd_proc_number_of_points        3877
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   626.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12711
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.09
_reflns_d_resolution_high        1.552
_reflns_d_resolution_low         13.573
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             232
_cod_data_source_file            ic061687csi20061007_094610.cif
_cod_data_source_block           PhBPTSMe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '293(2)K' was changed
to '293(2)' -- the value should be numeric and without a unit
designator.

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (78 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (296 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        997.39(14)
_cod_database_code               4350628
_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+1/3
3 y-x,-x,+z+2/3
4 +y,+x,-z
5 -x,y-x,-z+1/3
6 x-y,-y,-z+2/3
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
H H9 -0.0772 -0.0773 0.5 1.0 Uiso 0.025 3
C C9 -0.1389 -0.1389 0.5 1.0 Uiso 0.025 3
C C6 -0.315 -0.315 0.5 1.0 Uiso 0.025 3
C C3 -0.4106 -0.4106 0.5 1.0 Uiso 0.044 3
Se SE1 -0.42328 -0.63565 -0.00717 1.0 Uiso 0.01897 6
N N1 -0.5302 -0.6547 0.191 1.0 Uiso 0.06647 6
C C2 -0.421 -0.4907 0.3576 1.0 Uiso 0.05597 6
C C1 -0.5131 -0.5813 0.3405 1.0 Uiso 0.04412 6
S S2 -0.32424 -0.49022 0.1844 1.0 Uiso 0.01493 6
N N2 -0.5891 -0.5891 0.5 1.0 Uiso 0.04 3
C C8 -0.153 -0.2138 0.655 1.0 Uiso 0.025 6
C C4 -0.6813 -0.6813 0.5 1.0 Uiso 0.025 3
H H4A -0.7269 -0.67638 0.61816 1.0 Uiso 0.025 6
H H4B -0.67033 -0.73295 0.5608 1.0 Uiso 0.025 6
H H4C -0.70768 -0.6956 0.32104 1.0 Uiso 0.025 6
C C7 -0.2366 -0.3009 0.649 1.0 Uiso 0.025 6
H H8 -0.1031 -0.2057 0.7708 1.0 Uiso 0.025 6
H H7 -0.241 -0.3528 0.7493 1.0 Uiso 0.025 6
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
H 33.0 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
C 36.0 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
Se 6.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430
43.8163 2.84090 International_Tables_Vol_C
N 9.0 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
S 6.0 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_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540560 1.000 K\a~1~ 1
1.540560 1.000 K\a~2~ 2
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_3
_geom_angle_publ_flag
H9 C9 C8 122.3238(17) 1_555 1_555 n
H9 C9 C8 122.4445(17) 1_555 4_556 n
C8 C9 C8 115.2317(34) 1_555 4_556 n
C3 C6 C7 122.9589(15) 1_555 1_555 n
C3 C6 C7 122.9589(15) 1_555 4_556 n
C7 C6 C7 114.0822(31) 1_555 4_556 n
C6 C3 C2 121.4858(13) 1_555 1_555 n
C6 C3 C2 121.4858(13) 1_555 4_556 n
C2 C3 C2 117.0284(26) 1_555 4_556 n
N1 SE1 S2 94.395(4) 1_555 1_555 n
SE1 N1 C1 112.3524(33) 1_555 1_555 n
C3 C2 C1 122.6169(8) 1_555 1_555 n
C3 C2 S2 122.0783(22) 1_555 1_555 n
C1 C2 S2 115.3047(14) 1_555 1_555 n
N1 C1 C2 125.8828(13) 1_555 1_555 n
N1 C1 N2 116.6502(33) 1_555 1_555 n
C2 C1 N2 117.4670(20) 1_555 1_555 n
SE1 S2 C2 91.3987(33) 1_555 1_555 n
C1 N2 C1 122.2189(29) 1_555 4_556 n
C1 N2 C4 118.8905(14) 1_555 1_555 n
C1 N2 C4 118.8905(14) 4_556 1_555 n
C9 C8 C7 123.0859(20) 1_555 1_555 n
C9 C8 H8 117.5148(35) 1_555 1_555 n
C7 C8 H8 119.3983(15) 1_555 1_555 n
N2 C4 H4A 109.8804(11) 1_555 1_555 n
N2 C4 H4A 109.8804(11) 1_555 4_556 n
N2 C4 H4B 109.57510(30) 1_555 1_555 n
N2 C4 H4B 109.57510(30) 1_555 4_556 n
N2 C4 H4C 110.4476(27) 1_555 1_555 n
N2 C4 H4C 110.4476(27) 1_555 4_556 n
H4A C4 H4A 140.2392(22) 1_555 4_556 n
H4A C4 H4B 111.247(5) 1_555 1_555 n
H4A C4 H4B 53.825(7) 1_555 4_556 n
H4A C4 H4C 107.054(7) 1_555 1_555 n
H4A C4 H4C 57.935(5) 1_555 4_556 n
H4A C4 H4B 53.825(7) 4_556 1_555 n
H4A C4 H4B 111.247(5) 4_556 4_556 n
H4A C4 H4C 57.935(5) 4_556 1_555 n
H4A C4 H4C 107.054(7) 4_556 4_556 n
H4B C4 H4B 140.8497(6) 1_555 4_556 n
H4B C4 H4C 108.6027(23) 1_555 1_555 n
H4B C4 H4C 56.4202(4) 1_555 4_556 n
H4B C4 H4C 56.4202(4) 4_556 1_555 n
H4B C4 H4C 108.6027(23) 4_556 4_556 n
H4C C4 H4C 139.105(5) 1_555 4_556 n
C4 H4A H4B 34.6676(16) 1_555 1_555 n
C4 H4A H4B 63.926(6) 1_555 4_556 n
C4 H4A H4C 35.9020(17) 1_555 1_555 n
C4 H4A H4C 59.638(6) 1_555 4_556 n
H4B H4A H4B 91.1394(31) 1_555 4_556 n
H4B H4A H4C 59.5350(14) 1_555 1_555 n
H4B H4A H4C 28.482(4) 1_555 4_556 n
H4B H4A H4C 31.604(4) 4_556 1_555 n
H4B H4A H4C 119.6219(10) 4_556 4_556 n
H4C H4A H4C 88.017(5) 1_555 4_556 n
C4 H4B H4A 34.0852(31) 1_555 1_555 n
C4 H4B H4A 62.2491(10) 1_555 4_556 n
C4 H4B H4C 34.8381(12) 1_555 1_555 n
C4 H4B H4C 59.558(6) 1_555 4_556 n
H4A H4B H4A 88.8606(31) 1_555 4_556 n
H4A H4B H4C 57.888(6) 1_555 1_555 n
H4A H4B H4C 28.9928(28) 1_555 4_556 n
H4A H4B H4C 30.9724(27) 4_556 1_555 n
H4A H4B H4C 117.853(6) 4_556 4_556 n
H4C H4B H4C 86.881(9) 1_555 4_556 n
C4 H4C H4A 37.044(5) 1_555 1_555 n
C4 H4C H4A 62.4271(14) 1_555 4_556 n
C4 H4C H4B 36.5593(35) 1_555 1_555 n
C4 H4C H4B 64.022(6) 1_555 4_556 n
H4A H4C H4A 91.983(5) 1_555 4_556 n
H4A H4C H4B 62.577(7) 1_555 1_555 n
H4A H4C H4B 30.5422(14) 1_555 4_556 n
H4A H4C H4B 29.4057(17) 4_556 1_555 n
H4A H4C H4B 122.525(7) 4_556 4_556 n
H4B H4C H4B 93.119(9) 1_555 4_556 n
C6 C7 C8 122.0968(13) 1_555 1_555 n
C6 C7 H7 118.0572(28) 1_555 1_555 n
C8 C7 H7 119.8459(15) 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_2
_geom_bond_publ_flag
H9 C9 0.96620(5) 1_555 n
H9 C8 1.99363(10) 1_555 n
H9 C8 1.99475(10) 4_556 n
C9 H9 0.96620(5) 1_555 n
C9 S2 4.99498(25) 1_555 n
C9 S2 4.99498(25) 4_556 n
C9 C8 1.30214(7) 1_555 n
C9 C8 1.30214(7) 4_556 n
C9 H8 1.90012(13) 1_555 n
C9 H8 1.90012(13) 4_556 n
C6 C3 1.49827(8) 1_555 n
C6 SE1 5.02602(26) 1_555 n
C6 SE1 4.99456(26) 1_556 n
C6 SE1 4.99456(26) 4_555 n
C6 SE1 5.02602(26) 4_556 n
C6 S2 3.05847(16) 1_555 n
C6 S2 4.1788(4) 1_556 n
C6 S2 4.1788(4) 4_555 n
C6 S2 3.05847(16) 4_556 n
C6 C7 1.33234(7) 1_555 n
C6 C7 1.33234(7) 4_556 n
C6 H7 1.93635(12) 1_555 n
C6 H7 1.93635(12) 4_556 n
C3 C6 1.49827(8) 1_555 n
C3 SE1 4.17538(24) 1_555 n
C3 SE1 4.13746(24) 1_556 n
C3 SE1 5.00774(26) 3_545 n
C3 SE1 4.13746(24) 4_555 n
C3 SE1 4.17538(24) 4_556 n
C3 SE1 5.00774(26) 5_455 n
C3 C2 1.35782(7) 1_555 n
C3 C2 1.35782(7) 4_556 n
C3 S2 2.69586(15) 1_555 n
C3 S2 3.9212(4) 1_556 n
C3 S2 3.9212(4) 4_555 n
C3 S2 2.69586(15) 4_556 n
SE1 C6 4.99456(26) 1_554 n
SE1 C6 5.02602(26) 1_555 n
SE1 C3 4.13746(24) 1_554 n
SE1 C3 4.17538(24) 1_555 n
SE1 C3 5.00774(26) 2_444 n
SE1 SE1 4.6889(7) 1_554 n
SE1 SE1 4.6889(7) 1_556 n
SE1 SE1 4.30087(34) 2_444 n
SE1 SE1 3.34200(17) 2_445 n
SE1 SE1 6.9146(8) 2_446 n
SE1 SE1 3.34200(17) 3_544 n
SE1 SE1 4.30087(34) 3_545 n
SE1 SE1 7.3887(5) 4_554 n
SE1 SE1 5.76523(31) 4_555 n
SE1 SE1 7.4735(5) 4_556 n
SE1 N1 4.0659(5) 1_554 n
SE1 N1 1.80559(10) 1_555 n
SE1 N1 5.00433(26) 2_444 n
SE1 N1 4.11255(22) 3_544 n
SE1 N1 4.75631(25) 4_555 n
SE1 C2 3.73527(34) 1_554 n
SE1 C2 2.82950(18) 1_555 n
SE1 C2 4.34975(22) 2_444 n
SE1 C2 4.32294(22) 4_555 n
SE1 C2 5.02638(31) 4_556 n
SE1 C1 3.6417(4) 1_554 n
SE1 C1 2.56196(17) 1_555 n
SE1 C1 4.91098(25) 2_444 n
SE1 C1 4.84091(26) 3_544 n
SE1 C1 4.12571(21) 4_555 n
SE1 C1 4.93458(32) 4_556 n
SE1 S2 4.2936(5) 1_554 n
SE1 S2 2.20754(11) 1_555 n
SE1 S2 5.9399(7) 1_556 n
SE1 S2 3.50015(23) 2_444 n
SE1 S2 3.65323(26) 2_445 n
SE1 S2 7.6428(10) 2_446 n
SE1 S2 4.43090(23) 3_544 n
SE1 S2 5.9485(4) 3_545 n
SE1 S2 7.7788(6) 4_554 n
SE1 S2 5.54354(29) 4_555 n
SE1 S2 6.7025(4) 4_556 n
SE1 S2 7.2378(4) 5_445 n
SE1 S2 7.9849(4) 6_444 n
SE1 S2 7.9558(4) 6_445 n
SE1 N2 3.81073(24) 1_554 n
SE1 N2 3.85188(24) 1_555 n
SE1 C4 4.39440(24) 1_554 n
SE1 C4 4.43012(25) 1_555 n
SE1 H4A 4.80613(24) 1_554 n
SE1 H4A 4.50713(30) 4_555 n
SE1 H4A 3.92860(20) 4_556 n
SE1 H4B 3.93902(21) 1_554 n
SE1 H4B 4.30170(27) 1_555 n
SE1 H4C 4.35086(22) 1_555 n
SE1 H4C 4.10331(21) 4_555 n
SE1 C7 4.83047(24) 1_554 n
SE1 C7 4.52485(24) 2_444 n
SE1 H7 4.05610(21) 1_554 n
SE1 H7 3.77740(20) 2_444 n
N1 SE1 1.80559(10) 1_555 n
N1 SE1 4.0659(5) 1_556 n
N1 SE1 4.11255(22) 2_445 n
N1 SE1 5.00433(26) 3_545 n
N1 SE1 4.75631(25) 4_555 n
N1 C1 1.25627(7) 1_555 n
N1 S2 2.95708(16) 1_555 n
N1 S2 4.34346(34) 2_444 n
N1 S2 3.35365(17) 2_445 n
C2 C3 1.35782(7) 1_555 n
C2 SE1 2.82950(18) 1_555 n
C2 SE1 3.73527(34) 1_556 n
C2 SE1 4.34975(22) 3_545 n
C2 SE1 4.32294(22) 4_555 n
C2 SE1 5.02638(31) 4_556 n
C2 C1 1.43405(8) 1_555 n
C2 S2 1.71692(9) 1_555 n
C2 S2 4.1614(5) 1_556 n
C2 S2 4.89533(26) 2_445 n
C2 S2 4.15589(26) 4_555 n
C2 S2 3.92743(22) 4_556 n
C1 SE1 2.56196(17) 1_555 n
C1 SE1 3.6417(4) 1_556 n
C1 SE1 4.84091(26) 2_445 n
C1 SE1 4.91098(25) 3_545 n
C1 SE1 4.12571(21) 4_555 n
C1 SE1 4.93458(32) 4_556 n
C1 N1 1.25627(7) 1_555 n
C1 C2 1.43405(8) 1_555 n
C1 S2 2.66629(14) 1_555 n
C1 S2 4.7149(5) 1_556 n
C1 S2 4.07267(21) 2_445 n
C1 S2 4.57952(26) 4_555 n
C1 S2 4.45838(24) 4_556 n
C1 N2 1.35918(8) 1_555 n
S2 C9 4.99498(25) 1_555 n
S2 C6 4.1788(4) 1_554 n
S2 C6 3.05847(16) 1_555 n
S2 C3 3.9212(4) 1_554 n
S2 C3 2.69586(15) 1_555 n
S2 SE1 5.9399(7) 1_554 n
S2 SE1 2.20754(11) 1_555 n
S2 SE1 4.2936(5) 1_556 n
S2 SE1 5.9485(4) 2_444 n
S2 SE1 4.43090(23) 2_445 n
S2 SE1 6.9175(6) 2_446 n
S2 SE1 3.65323(26) 3_544 n
S2 SE1 3.50015(23) 3_545 n
S2 SE1 7.4247(9) 3_546 n
S2 SE1 7.7788(6) 4_554 n
S2 SE1 5.54354(29) 4_555 n
S2 SE1 6.7025(4) 4_556 n
S2 SE1 7.2378(4) 5_455 n
S2 SE1 7.9849(4) 6_544 n
S2 SE1 7.9558(4) 6_545 n
S2 N1 2.95708(16) 1_555 n
S2 N1 3.35365(17) 3_544 n
S2 N1 4.34346(34) 3_545 n
S2 C2 4.1614(5) 1_554 n
S2 C2 1.71692(9) 1_555 n
S2 C2 4.89533(26) 3_544 n
S2 C2 4.15589(26) 4_555 n
S2 C2 3.92743(22) 4_556 n
S2 C1 4.7149(5) 1_554 n
S2 C1 2.66629(14) 1_555 n
S2 C1 4.07267(21) 3_544 n
S2 C1 4.57952(26) 4_555 n
S2 C1 4.45838(24) 4_556 n
S2 S2 4.6889(7) 1_554 n
S2 S2 4.6889(7) 1_556 n
S2 S2 5.62059(32) 2_444 n
S2 S2 4.92571(25) 2_445 n
S2 S2 7.8042(7) 2_446 n
S2 S2 4.92571(25) 3_544 n
S2 S2 5.62059(32) 3_545 n
S2 S2 7.8417(8) 4_554 n
S2 S2 4.82602(24) 4_555 n
S2 S2 5.39068(31) 4_556 n
S2 S2 7.9641(4) 6_445 n
S2 S2 7.9641(4) 6_545 n
S2 N2 4.84742(33) 1_554 n
S2 N2 3.92291(20) 1_555 n
S2 N2 4.58888(25) 3_544 n
S2 C8 4.52828(26) 1_554 n
S2 C8 4.38321(24) 1_555 n
S2 C8 4.72724(25) 4_556 n
S2 C4 5.07095(26) 1_555 n
S2 C4 4.40404(24) 3_544 n
S2 H4A 4.96011(26) 4_556 n
S2 H4A 3.79805(20) 6_545 n
S2 H4B 3.58702(19) 3_544 n
S2 H4C 4.68025(24) 3_544 n
S2 H4C 4.32891(23) 6_545 n
S2 C7 3.59402(27) 1_554 n
S2 C7 3.37052(23) 1_555 n
S2 C7 3.88448(20) 4_556 n
S2 H8 4.49464(23) 1_554 n
S2 H8 4.89907(28) 1_555 n
S2 H7 2.77358(22) 1_554 n
S2 H7 3.24753(31) 1_555 n
S2 H7 4.15944(22) 4_556 n
N2 SE1 3.85188(24) 1_555 n
N2 SE1 3.81073(24) 1_556 n
N2 SE1 3.81073(24) 4_555 n
N2 SE1 3.85188(24) 4_556 n
N2 C1 1.35918(8) 1_555 n
N2 C1 1.35918(8) 4_556 n
N2 S2 3.92291(20) 1_555 n
N2 S2 4.84742(33) 1_556 n
N2 S2 4.58888(25) 2_445 n
N2 S2 4.84742(33) 4_555 n
N2 S2 3.92291(20) 4_556 n
N2 S2 4.58888(25) 6_445 n
N2 C4 1.44499(8) 1_555 n
N2 H4A 1.97180(10) 1_555 n
N2 H4A 1.97180(10) 4_556 n
N2 H4B 1.97851(10) 1_555 n
N2 H4B 1.97851(10) 4_556 n
N2 H4C 1.96007(10) 1_555 n
N2 H4C 1.96007(10) 4_556 n
C8 H9 1.99363(10) 1_555 n
C8 C9 1.30214(7) 1_555 n
C8 S2 4.38321(24) 1_555 n
C8 S2 4.52828(26) 1_556 n
C8 S2 4.72724(25) 4_556 n
C8 C8 2.19926(15) 4_556 n
C8 C7 1.33877(7) 1_555 n
C8 H8 0.90733(6) 1_555 n
C8 H7 1.95929(10) 1_555 n
C4 SE1 4.43012(25) 1_555 n
C4 SE1 4.39440(24) 1_556 n
C4 SE1 4.39440(24) 4_555 n
C4 SE1 4.43012(25) 4_556 n
C4 S2 5.07095(26) 1_555 n
C4 S2 4.40404(24) 2_445 n
C4 S2 5.07095(26) 4_556 n
C4 S2 4.40404(24) 6_445 n
C4 N2 1.44499(8) 1_555 n
C4 H4A 0.93741(6) 1_555 n
C4 H4A 0.93741(6) 4_556 n
C4 H4B 0.95145(5) 1_555 n
C4 H4B 0.95145(5) 4_556 n
C4 H4C 0.91248(11) 1_555 n
C4 H4C 0.91248(11) 4_556 n
H4A SE1 4.80613(24) 1_556 n
H4A SE1 4.50713(30) 4_555 n
H4A SE1 3.92860(20) 4_556 n
H4A S2 4.96011(26) 4_556 n
H4A S2 3.79805(20) 6_445 n
H4A N2 1.97180(10) 1_555 n
H4A C4 0.93741(6) 1_555 n
H4A H4A 1.76309(11) 4_556 n
H4A H4B 1.55898(8) 1_555 n
H4A H4B 0.85504(12) 4_556 n
H4A H4C 1.48764(18) 1_555 n
H4A H4C 0.89620(5) 4_556 n
H4B SE1 4.30170(27) 1_555 n
H4B SE1 3.93902(21) 1_556 n
H4B S2 3.58702(19) 2_445 n
H4B N2 1.97851(10) 1_555 n
H4B C4 0.95145(5) 1_555 n
H4B H4A 1.55898(8) 1_555 n
H4B H4A 0.85504(12) 4_556 n
H4B H4B 1.79291(9) 4_556 n
H4B H4C 1.51386(12) 1_555 n
H4B H4C 0.88176(6) 4_556 n
H4C SE1 4.35086(22) 1_555 n
H4C SE1 4.10331(21) 4_555 n
H4C S2 4.68025(24) 2_445 n
H4C S2 4.32891(23) 6_445 n
H4C N2 1.96007(10) 1_555 n
H4C C4 0.91248(11) 1_555 n
H4C H4A 1.48764(18) 1_555 n
H4C H4A 0.89620(5) 4_556 n
H4C H4B 1.51386(12) 1_555 n
H4C H4B 0.88176(6) 4_556 n
H4C H4C 1.70997(23) 4_556 n
C7 C6 1.33234(7) 1_555 n
C7 SE1 4.83047(24) 1_556 n
C7 SE1 4.52485(24) 3_545 n
C7 S2 3.37052(23) 1_555 n
C7 S2 3.59402(27) 1_556 n
C7 S2 3.88448(20) 4_556 n
C7 C8 1.33877(7) 1_555 n
C7 C7 2.23583(14) 4_556 n
C7 H8 1.95144(10) 1_555 n
C7 H7 0.91184(5) 1_555 n
H8 C9 1.90012(13) 1_555 n
H8 S2 4.89907(28) 1_555 n
H8 S2 4.49464(23) 1_556 n
H8 C8 0.90733(6) 1_555 n
H8 C7 1.95144(10) 1_555 n
H7 C6 1.93635(12) 1_555 n
H7 SE1 4.05610(21) 1_556 n
H7 SE1 3.77741(20) 3_545 n
H7 S2 3.24753(31) 1_555 n
H7 S2 2.77358(22) 1_556 n
H7 S2 4.15944(22) 4_556 n
H7 C8 1.95929(10) 1_555 n
H7 C7 0.91184(5) 1_555 n
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
24.0(10) 0.0 8436.83 .
22.0(10) 0.0 8362.48 .
30.0(10) 0.0 8289.22 .
34.0(10) 0.0 8217.04 .
33.0(10) 0.0 8145.94 .
35.0(10) 0.0 8075.89 .
23.0(10) 0.0 8006.90 .
36.0(10) 0.0 7938.94 .
40.0(10) 0.0 7872.00 .
33.0(10) 0.0 7806.07 .
46.0(10) 0.0 7741.15 .
37.0(10) 0.0 7677.21 .
35.0(10) 0.0 7614.26 .
30.0(10) 0.0 7552.27 .
32.0(10) 0.0 7491.24 .
37.0(10) 0.0 7431.15 .
39.0(10) 0.0 7372.00 .
40.0(10) 0.0 7313.77 .
46.0(10) 0.0 7256.45 .
49.0(10) 0.0 7200.04 .
39.0(10) 0.0 7144.52 .
52.0(10) 0.0 7089.88 .
49.0(10) 0.0 7036.10 .
58.0(10) 0.0 6983.19 .
51.0(10) 0.0 6931.13 .
57.0(10) 0.0 6879.92 .
49.0(10) 0.0 6829.53 .
56.0(10) 0.0 6779.96 .
61.0(10) 0.0 6731.20 .
62.0(10) 0.0 6683.24 .
73.0(10) 0.0 6636.08 .
75.0(10) 0.0 6589.70 .
80.0(10) 0.0 6544.08 .
87.0(10) 0.0 6499.24 .
91.0(10) 0.0 6455.14 .
106.0(10) 0.0 6411.79 .
140.0(10) 0.0 6369.18 .
147.0(10) 0.0 6327.29 .
144.0(10) 0.0 6286.12 .
314.0(10) 0.0 6245.66 .
1170.0(10) 0.0 6205.90 .
2813.0(10) 0.0 6166.83 .
4141.0(10) 0.0 6128.44 .
4686.0(10) 0.0 6090.73 .
4789.0(10) 0.0 6053.68 .
4799.0(10) 0.0 6017.29 .
4823.0(10) 0.0 5981.54 .
4680.0(10) 0.0 5946.44 .
4719.0(10) 0.0 5911.97 .
4664.0(10) 0.0 5878.13 .
4641.0(10) 0.0 5844.90 .
4641.0(10) 0.0 5812.28 .
4595.0(10) 0.0 5780.26 .
4536.0(10) 0.0 5748.83 .
4422.0(10) 0.0 5717.99 .
4510.0(10) 0.0 5687.72 .
4656.0(10) 0.0 5658.03 .
4442.0(10) 0.0 5628.89 .
4382.0(10) 0.0 5600.32 .
4388.0(10) 0.0 5572.29 .
4574.0(10) 0.0 5544.80 .
4593.0(10) 0.0 5517.84 .
4491.0(10) 0.0 5491.41 .
4510.0(10) 0.0 5465.50 .
4496.0(10) 0.0 5440.10 .
4581.0(10) 0.0 5415.20 .
4560.0(10) 0.0 5390.81 .
4555.0(10) 0.0 5366.90 .
4554.0(10) 0.0 5343.48 .
4527.0(10) 0.0 5320.54 .
4563.0(10) 0.0 5298.07 .
4583.0(10) 0.0 5276.06 .
4432.0(10) 0.0 5254.52 .
4564.0(10) 0.0 5233.42 .
4481.0(10) 0.0 5212.77 .
4570.0(10) 0.0 5192.56 .
4575.0(10) 0.0 5172.78 .
4591.0(10) 0.0 5153.44 .
4571.0(10) 0.0 5134.51 .
4637.0(10) 0.0 5115.99 .
4664.0(10) 0.0 5097.89 .
4799.0(10) 0.0 5080.19 .
4763.0(10) 0.0 5062.88 .
4686.0(10) 0.0 5045.97 .
4598.0(10) 0.0 5029.44 .
4705.0(10) 0.0 5013.30 .
4707.0(10) 0.0 4997.53 .
4566.0(10) 0.0 4982.12 .
4646.0(10) 0.0 4967.08 .
4666.0(10) 0.0 4952.40 .
4625.0(10) 0.0 4938.07 .
4643.0(10) 0.0 4924.09 .
4785.0(10) 0.0 4910.46 .
4765.0(10) 0.0 4897.15 .
4635.0(10) 0.0 4884.18 .
4832.0(10) 0.0 4871.54 .
4725.0(10) 0.0 4859.22 .
4654.0(10) 0.0 4847.22 .
4806.0(10) 0.0 4835.52 .
4886.0(10) 0.0 4824.14 .
4813.0(10) 0.0 4813.06 .
4763.0(10) 0.0 4802.27 .
4754.0(10) 0.0 4791.78 .
4681.0(10) 0.0 4781.57 .
4614.0(10) 0.0 4771.65 .
4678.0(10) 0.0 4762.01 .
4747.0(10) 0.0 4752.64 .
4835.0(10) 0.0 4743.54 .
4841.0(10) 0.0 4734.71 .
4763.0(10) 0.0 4726.13 .
4721.0(10) 0.0 4717.82 .
4755.0(10) 0.0 4709.76 .
4847.0(10) 0.0 4701.94 .
4791.0(10) 0.0 4694.37 .
4734.0(10) 0.0 4687.04 .
4881.0(10) 0.0 4679.95 .
4769.0(10) 0.0 4673.08 .
4698.0(10) 0.0 4666.45 .
4728.0(10) 0.0 4660.04 .
4729.0(10) 0.0 4653.85 .
4752.0(10) 0.0 4647.87 .
4810.0(10) 0.0 4642.11 .
4783.0(10) 0.0 4636.56 .
4689.0(10) 0.0 4631.21 .
4777.0(10) 0.0 4626.06 .
4618.0(10) 0.0 4621.11 .
4809.0(10) 0.0 4616.36 .
4877.0(10) 0.0 4611.79 .
4702.0(10) 0.0 4607.41 .
4767.0(10) 0.0 4603.22 .
4691.0(10) 0.0 4599.20 .
4690.0(10) 0.0 4595.37 .
4758.0(10) 0.0 4591.70 .
4795.0(10) 0.0 4588.21 .
4701.0(10) 0.0 4584.88 .
4783.0(10) 0.0 4581.72 .
4772.0(10) 0.0 4578.72 .
4720.0(10) 0.0 4575.87 .
4801.0(10) 0.0 4573.18 .
4861.0(10) 0.0 4570.64 .
4784.0(10) 0.0 4568.25 .
4827.0(10) 0.0 4566.00 .
4723.0(10) 0.0 4563.90 .
4759.0(10) 0.0 4561.94 .
4592.0(10) 0.0 4560.11 .
4795.0(10) 0.0 4558.41 .
4707.0(10) 0.0 4556.85 .
4752.0(10) 0.0 4555.41 .
4645.0(10) 0.0 4554.10 .
4613.0(10) 0.0 4552.92 .
4699.0(10) 0.0 4551.85 .
4728.0(10) 0.0 4550.90 .
4674.0(10) 0.0 4550.07 .
4646.0(10) 0.0 4549.34 .
4681.0(10) 0.0 4548.73 .
4618.0(10) 0.0 4548.22 .
4584.0(10) 0.0 4547.82 .
4710.0(10) 0.0 4547.53 .
4665.0(10) 0.0 4547.33 .
4606.0(10) 0.0 4547.23 .
4657.0(10) 0.0 4547.22 .
4619.0(10) 0.0 4547.31 .
4642.0(10) 0.0 4547.49 .
4721.0(10) 1.000 4547.76 4752.00
4767.0(10) 1.000 4548.11 4760.37
4740.0(10) 1.000 4548.55 4769.29
4736.0(10) 1.000 4549.07 4778.81
4589.0(10) 1.000 4549.67 4788.98
4655.0(10) 1.000 4550.35 4799.83
4570.0(10) 1.000 4551.10 4811.42
4647.0(10) 1.000 4551.93 4823.80
4654.0(10) 1.000 4552.83 4837.04
4699.0(10) 1.000 4553.80 4851.21
4712.0(10) 1.000 4554.84 4866.38
4641.0(10) 1.000 4555.94 4882.65
4662.0(10) 1.000 4557.11 4900.11
4795.0(10) 1.000 4558.34 4918.88
4875.0(10) 1.000 4559.64 4939.09
4817.0(10) 1.000 4560.99 4960.87
4728.0(10) 1.000 4562.39 4984.41
4820.0(10) 1.000 4563.85 5009.87
4788.0(10) 1.000 4565.37 5037.49
4945.0(10) 1.000 4566.94 5067.51
4854.0(10) 1.000 4568.56 5100.22
4821.0(10) 1.000 4570.23 5135.95
4935.0(10) 1.000 4571.94 5175.09
4962.0(10) 1.000 4573.70 5218.08
5077.0(10) 1.000 4575.50 5265.47
5118.0(10) 1.000 4577.35 5317.88
5109.0(10) 1.000 4579.24 5376.05
5270.0(10) 1.000 4581.16 5440.86
5489.0(10) 1.000 4583.13 5513.40
5582.0(10) 1.000 4585.13 5594.93
5740.0(10) 1.000 4587.16 5687.03
6010.0(10) 1.000 4589.23 5791.62
6244.0(10) 1.000 4591.33 5911.06
6423.0(10) 1.000 4593.47 6048.31
6880.0(10) 1.000 4595.63 6207.09
7364.0(10) 1.000 4597.82 6392.12
7820.0(10) 1.000 4600.04 6609.53
8387.0(10) 1.000 4602.28 6867.37
9073.0(10) 1.000 4604.55 7176.60
9575.0(10) 1.000 4606.84 7552.81
10407.0(10) 1.000 4609.15 8019.31
11465.0(10) 1.000 4611.49 8612.52
12589.0(10) 1.000 4613.84 9390.35
14056.0(10) 1.000 4616.22 10443.54
15979.0(10) 1.000 4618.61 11907.21
17658.0(10) 1.000 4621.01 13966.93
19675.0(10) 1.000 4623.44 16850.68
23046.0(10) 1.000 4625.88 20797.24
26567.0(10) 1.000 4628.33 25988.48
30791.0(10) 1.000 4630.79 32409.32
36203.0(10) 1.000 4633.27 39554.20
42727.0(10) 1.000 4635.75 45975.54
49087.0(10) 1.000 4638.25 49295.50
50354.0(10) 1.000 4640.75 47805.77
44670.0(10) 1.000 4643.26 42318.06
35934.0(10) 1.000 4645.78 35227.09
29669.0(10) 1.000 4648.30 28421.14
23292.0(10) 1.000 4650.83 22726.59
16807.0(10) 1.000 4653.36 18306.16
11828.0(10) 1.000 4655.90 15033.11
8912.0(10) 1.000 4658.44 12680.23
7171.0(10) 1.000 4660.98 11009.87
6314.0(10) 1.000 4663.52 9817.65
5916.0(10) 1.000 4666.06 8948.55
5583.0(10) 1.000 4668.61 8295.46
5556.0(10) 1.000 4671.15 7788.87
5531.0(10) 1.000 4673.69 7385.03
5394.0(10) 1.000 4676.22 7056.23
5330.0(10) 1.000 4678.75 6784.31
5398.0(10) 1.000 4681.28 6556.72
5180.0(10) 1.000 4683.81 6364.39
5237.0(10) 1.000 4686.33 6200.51
5164.0(10) 1.000 4688.84 6059.87
5174.0(10) 1.000 4691.35 5938.37
5057.0(10) 1.000 4693.84 5832.79
5110.0(10) 1.000 4696.34 5740.52
5161.0(10) 1.000 4698.82 5659.50
5095.0(10) 1.000 4701.30 5588.02
5034.0(10) 1.000 4703.76 5524.68
5041.0(10) 1.000 4706.22 5468.35
5011.0(10) 1.000 4708.66 5418.06
4981.0(10) 1.000 4711.10 5373.02
5065.0(10) 1.000 4713.52 5332.55
5105.0(10) 1.000 4715.93 5296.08
5073.0(10) 1.000 4718.33 5263.14
5039.0(10) 1.000 4720.72 5262.95
5142.0(10) 1.000 4723.10 5236.31
4870.0(10) 1.000 4725.46 5212.13
4988.0(10) 1.000 4727.80 5190.14
5081.0(10) 1.000 4730.14 5170.11
4917.0(10) 1.000 4732.46 5151.84
5134.0(10) 1.000 4734.76 5135.15
5068.0(10) 1.000 4737.05 5119.89
5082.0(10) 1.000 4739.32 5105.93
5062.0(10) 1.000 4741.58 5093.13
5064.0(10) 1.000 4743.82 5081.40
5092.0(10) 1.000 4746.04 5070.64
5051.0(10) 1.000 4748.25 5060.76
5042.0(10) 1.000 4750.44 5051.70
5134.0(10) 1.000 4752.61 5043.37
5054.0(10) 1.000 4754.77 5035.73
4974.0(10) 1.000 4756.90 5028.72
5153.0(10) 1.000 4759.02 5022.28
5045.0(10) 1.000 4761.12 5016.38
5050.0(10) 1.000 4763.20 5010.97
4935.0(10) 1.000 4765.26 5006.01
5130.0(10) 1.000 4767.31 5001.49
5170.0(10) 1.000 4769.33 4997.35
5159.0(10) 1.000 4771.34 4993.59
5099.0(10) 1.000 4773.32 4990.17
4991.0(10) 1.000 4775.29 4987.06
5040.0(10) 1.000 4777.23 4984.26
5160.0(10) 1.000 4779.16 4981.74
5280.0(10) 1.000 4781.06 4979.48
5183.0(10) 1.000 4782.95 4977.47
5177.0(10) 1.000 4784.81 4975.69
5256.0(10) 1.000 4786.65 4974.14
5122.0(10) 1.000 4788.48 4972.79
5109.0(10) 1.000 4790.28 4971.64
5120.0(10) 1.000 4792.06 4970.68
5181.0(10) 1.000 4793.82 4969.90
5200.0(10) 1.000 4795.56 4969.28
5137.0(10) 1.000 4797.28 4968.83
5149.0(10) 1.000 4798.97 4968.54
5139.0(10) 1.000 4800.65 4968.40
5226.0(10) 1.000 4802.30 4968.40
5092.0(10) 1.000 4803.94 4968.54
5248.0(10) 1.000 4805.55 4968.82
5045.0(10) 1.000 4807.14 4969.23
5051.0(10) 1.000 4808.71 4969.76
5162.0(10) 1.000 4810.25 4970.42
5228.0(10) 1.000 4811.78 4971.20
5238.0(10) 1.000 4813.28 4972.11
5215.0(10) 1.000 4814.77 4973.13
5187.0(10) 1.000 4816.23 4974.27
5215.0(10) 1.000 4817.67 4975.53
5341.0(10) 1.000 4819.09 4976.90
5358.0(10) 1.000 4820.48 4978.39
5130.0(10) 1.000 4821.86 4980.00
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