#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:15:12 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128540.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_4128540
loop_
_publ_author_name
'Horwitz, Noah E.'
'Xie, Jiaze'
'Filatov, Alexander S.'
'Papoular, Robert J.'
'Shepard, William E.'
'Zee, David Z.'
'Grahn, Mia P.'
'Gilder, Chloe'
'Anderson, John S.'
_publ_section_title
;
 Redox-Active 1D Coordination Polymers of Iron-Sulfur Clusters.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3940
_journal_page_last               3951
_journal_paper_doi               10.1021/jacs.8b12339
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C22 H40 Fe2 N S4'
_chemical_formula_sum            'C22 H40 Fe2 N S4'
_chemical_formula_weight         558.50
_space_group_IT_number           101
_space_group_name_Hall           'P 4c -2c'
_space_group_name_H-M_alt        'P 42 c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c -2c'
_symmetry_space_group_name_H-M   'P 42 c m'
_audit_creation_date             2018-09-20T14:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2018-09-20T14:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.92662(28)
_cell_length_b                   11.92662
_cell_length_c                   19.8484(5)
_cell_measurement_temperature    298
_cell_volume                     2823.32(10)
_computing_molecular_graphics    Mercury
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector
;
12 independent analyzer sets with 2? seperation of 2\%
Si(111) analyzer crystals and LaCl3 scintillation detectors 
;
_diffrn_measurement_device_type  'Huber two-circle diffractometer'
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.412748
_diffrn_source                   'Bending Magnet, synchrotron'
_diffrn_source_type              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    1.314
_exptl_crystal_F_000             1180.0
_pd_block_id
2018-09-20T14:43|TBA_11-BM_RIETVELD_F|rjp|11-BM___APS___ANL
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        24.599001
_pd_meas_2theta_range_min        1.6
_pd_meas_number_of_points        23000
_pd_phase_name                   'TETRAGONAL P 42 c m'
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        24.599497
_pd_proc_2theta_range_min        1.600496
_pd_proc_info_datetime           2018-09-20T14:43:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    212.525     2:   -71.6859     3:   5.656990E-02 4:    7.64065    
      5:   -15.7781     6:    1.60662     7:    5.05745     8:   -22.6018    
      9:    37.9739    10:   -11.9975    11:   -21.2323    12:    24.6920    
     13:   -16.9383    14:  -0.617697    
;
_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)   = 1005.090 #2(GV)   =  -56.514 #3(GW)   =    0.807
 #4(GP)   =    0.000 #5(LX)   =    0.368 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S004 ) =  6.8E-03
 #15(S220 ) =  3.1E-02 #16(S202 ) =  4.0E-02
 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        0.0943
_pd_proc_ls_prof_wR_expected     0.0541
_pd_proc_ls_prof_wR_factor       0.1341
_pd_proc_number_of_points        23000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.79
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     95
_refine_ls_R_Fsqd_factor         0.26224
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.970
_reflns_d_resolution_low         11.927
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_total             920
_cod_data_source_file            ja8b12339_si_002.cif
_cod_data_source_block           TBA_11-BM_RIETVELD_F_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/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (92 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (100 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2823.32(19)
_cod_database_code               4128540
_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,+z+1/2
3 -x,-y,+z
4 +y,-x,+z+1/2
5 -x,+y,+z+1/2
6 -y,-x,+z
7 +x,-y,+z+1/2
8 +y,+x,+z
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
Fe FE1 0.582 0.418 0.4729 1.0 Uiso 0.1001(15) 4
Fe FE2 0.582 0.418 0.0714 1.0 Uiso 0.1001(15) 4
S S1 0.6065 0.6065 0.4576 1.0 Uiso 0.1001(15) 4
S S2 0.6072 0.39279 0.5866 1.0 Uiso 0.1001(15) 4
S S3 0.7075 0.2925 0.4314 1.0 Uiso 0.1001(15) 4
S S4 0.7075 0.2925 0.1129 1.0 Uiso 0.1001(15) 4
C C1 0.7075 0.2925 0.3417 1.0 Uiso 0.1001(15) 4
C C2 0.6366 0.3634 0.3069 1.0 Uiso 0.1001(15) 4
C C3 0.6366 0.3634 0.2374 1.0 Uiso 0.1001(15) 4
C C4 0.7075 0.2925 0.2026 1.0 Uiso 0.1001(15) 4
C C5 0.7784 0.2216 0.2374 1.0 Uiso 0.1001(15) 4
C C6 0.7784 0.2216 0.3069 1.0 Uiso 0.1001(15) 4
C C7 0.0539 0.58982 0.57732 1.0 Uiso 0.1001(15) 8
C C8 -0.0067 0.64128 0.63618 1.0 Uiso 0.1001(15) 8
C C9 0.0768 0.6452 0.69408 1.0 Uiso 0.1001(15) 8
C C10 0.0563 0.7428 0.73971 1.0 Uiso 0.1001(15) 8
C C11 0.09389 0.45856 0.4887 1.0 Uiso 0.1001(15) 8
C C12 0.12242 0.33886 0.47405 1.0 Uiso 0.1001(15) 8
C C13 0.07349 0.30185 0.40744 1.0 Uiso 0.1001(15) 8
C C14 0.00014 0.20065 0.41368 1.0 Uiso 0.1001(15) 8
N N1 0.0 0.5 0.53484 1.0 Uiso 0.1001(15) 4
H Ha1 0.5836 0.41639 0.33289 1.0 Uiso 0.1001(15) 4
H Ha2 0.5836 0.41639 0.2114 1.0 Uiso 0.1001(15) 4
H Ha3 0.83139 0.1686 0.2114 1.0 Uiso 0.1001(15) 4
H Ha4 0.83139 0.1686 0.33289 1.0 Uiso 0.1001(15) 4
H Hb1 0.1292 0.5523 0.599 1.0 Uiso 0.1001(15) 8
H Hb2 0.0851 0.6548 0.54493 1.0 Uiso 0.1001(15) 8
H Hb3 -0.0757 0.5898 0.65035 1.0 Uiso 0.1001(15) 8
H Hb4 -0.0331 0.724 0.6242 1.0 Uiso 0.1001(15) 8
H Hb5 0.159 0.6528 0.6724 1.0 Uiso 0.1001(15) 8
H Hb6 0.073 0.5687 0.7218 1.0 Uiso 0.1001(15) 8
H Hb7 0.0411 0.8167 0.7105 1.0 Uiso 0.1001(15) 8
H Hb8 0.1281 0.756 0.7711 1.0 Uiso 0.1001(15) 8
H Hb9 -0.0151 0.7264 0.7709 1.0 Uiso 0.1001(15) 8
H Hb10 0.0783 0.498 0.44024 1.0 Uiso 0.1001(15) 8
H Hb11 0.17001 0.4978 0.5073 1.0 Uiso 0.1001(15) 8
H Hb12 0.0965 0.2835 0.51315 1.0 Uiso 0.1001(15) 8
H Hb13 0.21237 0.3319 0.4699 1.0 Uiso 0.1001(15) 8
H Hb14 0.1415 0.2838 0.37374 1.0 Uiso 0.1001(15) 8
H Hb15 0.0261 0.3703 0.38696 1.0 Uiso 0.1001(15) 8
H Hb16 0.014 0.161 0.4615 1.0 Uiso 0.1001(15) 8
H Hb17 0.02 0.142 0.375 1.0 Uiso 0.1001(15) 8
H Hb18 -0.0861 0.2239 0.409 1.0 Uiso 0.1001(15) 8
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
Fe 8.0 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
S 16.0 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
C 88.0 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 4.0 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
H 160.0 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
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
S1 FE1 S1 103.50300(10) 1_555 3_665 n
S1 FE1 S2 104.0305 1_555 1_555 n
S1 FE1 S3 121.0217(4) 1_555 1_555 n
S1 FE1 S2 104.0271 3_665 1_555 n
S1 FE1 S3 121.0216(4) 3_665 1_555 n
S2 FE1 S3 100.5943(10) 1_555 1_555 n
S1 FE2 S2 103.74600(10) 4_564 2_654 n
S1 FE2 S2 103.74620(10) 4_564 4_564 n
S1 FE2 S4 100.8950(10) 4_564 1_555 n
S2 FE2 S2 103.88690(10) 2_654 4_564 n
S2 FE2 S4 120.9048(4) 2_654 1_555 n
S2 FE2 S4 120.9078(4) 4_564 1_555 n
FE1 S1 FE1 74.41010(10) 1_555 3_665 n
FE1 S1 FE2 74.2209 1_555 2_655 n
FE1 S1 FE2 74.2209 3_665 2_655 n
FE1 S2 FE2 74.0446 1_555 2_655 n
FE1 S2 FE2 74.0465 1_555 4_565 n
FE2 S2 FE2 74.06620(10) 2_655 4_565 n
FE1 S3 C1 111.2626(7) 1_555 1_555 n
FE2 S4 C4 111.2626(7) 1_555 1_555 n
S3 C1 C2 120.0106(9) 1_555 1_555 n
S3 C1 C6 120.0106(9) 1_555 1_555 n
C2 C1 C6 119.9788(17) 1_555 1_555 n
C1 C2 C3 120.0106(9) 1_555 1_555 n
C1 C2 Ha1 119.9994(17) 1_555 1_555 n
C3 C2 Ha1 119.9900(9) 1_555 1_555 n
C2 C3 C4 120.0106(9) 1_555 1_555 n
C2 C3 Ha2 119.9995(9) 1_555 1_555 n
C4 C3 Ha2 119.9899(17) 1_555 1_555 n
S4 C4 C3 120.0106(9) 1_555 1_555 n
S4 C4 C5 120.0106(9) 1_555 1_555 n
C3 C4 C5 119.9788(17) 1_555 1_555 n
C4 C5 C6 120.0106(9) 1_555 1_555 n
C4 C5 Ha3 119.9899(17) 1_555 1_555 n
C6 C5 Ha3 119.9995(9) 1_555 1_555 n
C1 C6 C5 120.0106(9) 1_555 1_555 n
C1 C6 Ha4 119.9994(17) 1_555 1_555 n
C5 C6 Ha4 119.9900(9) 1_555 1_555 n
C8 C7 N1 121.2916(9) 1_555 1_555 n
C8 C7 Hb1 104.8499(17) 1_555 1_555 n
C8 C7 Hb2 109.6958(13) 1_555 1_555 n
N1 C7 Hb1 106.2610(6) 1_555 1_555 n
N1 C7 Hb2 109.0222(19) 1_555 1_555 n
Hb1 C7 Hb2 104.2887(7) 1_555 1_555 n
C7 C8 C9 106.5359(17) 1_555 1_555 n
C7 C8 Hb3 109.9501(4) 1_555 1_555 n
C7 C8 Hb4 110.3234(12) 1_555 1_555 n
C9 C8 Hb3 108.9149(13) 1_555 1_555 n
C9 C8 Hb4 109.54090(30) 1_555 1_555 n
Hb3 C8 Hb4 111.44200(20) 1_555 1_555 n
C8 C9 C10 111.9925(12) 1_555 1_555 n
C8 C9 Hb5 107.2968(17) 1_555 1_555 n
C8 C9 Hb6 109.6098(11) 1_555 1_555 n
C10 C9 Hb5 109.0353(7) 1_555 1_555 n
C10 C9 Hb6 110.2831(18) 1_555 1_555 n
Hb5 C9 Hb6 108.5164(6) 1_555 1_555 n
C9 C10 Hb7 109.9185(19) 1_555 1_555 n
C9 C10 Hb8 109.6470(10) 1_555 1_555 n
C9 C10 Hb9 109.7591(10) 1_555 1_555 n
Hb7 C10 Hb8 109.2428(9) 1_555 1_555 n
Hb7 C10 Hb9 109.1988(9) 1_555 1_555 n
Hb8 C10 Hb9 109.0556(19) 1_555 1_555 n
C12 C11 N1 126.2657 1_555 1_555 n
C12 C11 Hb10 106.2550(12) 1_555 1_555 n
C12 C11 Hb11 106.68650(20) 1_555 1_555 n
N1 C11 Hb10 105.3646(16) 1_555 1_555 n
N1 C11 Hb11 105.6263(11) 1_555 1_555 n
Hb10 C11 Hb11 104.9139(8) 1_555 1_555 n
C11 C12 C13 111.15860(10) 1_555 1_555 n
C11 C12 Hb12 112.5816(11) 1_555 1_555 n
C11 C12 Hb13 108.32 1_555 1_555 n
C13 C12 Hb12 110.1476(18) 1_555 1_555 n
C13 C12 Hb13 107.1377(8) 1_555 1_555 n
Hb12 C12 Hb13 107.25050(10) 1_555 1_555 n
C12 C13 C14 112.9003(10) 1_555 1_555 n
C12 C13 Hb14 108.1822(15) 1_555 1_555 n
C12 C13 Hb15 108.2198(8) 1_555 1_555 n
C14 C13 Hb14 109.37740(10) 1_555 1_555 n
C14 C13 Hb15 109.7093 1_555 1_555 n
Hb14 C13 Hb15 108.3398(13) 1_555 1_555 n
C13 C14 Hb16 109.79690(30) 1_555 1_555 n
C13 C14 Hb17 109.8847(6) 1_555 1_555 n
C13 C14 Hb18 110.2498 1_555 1_555 n
Hb16 C14 Hb17 108.2879(18) 1_555 1_555 n
Hb16 C14 Hb18 109.83040(20) 1_555 1_555 n
Hb17 C14 Hb18 108.7563(6) 1_555 1_555 n
C7 N1 C7 111.9701(19) 1_555 3_565 n
C7 N1 C11 104.6252(10) 1_555 1_555 n
C7 N1 C11 114.6935(9) 1_555 3_565 n
C7 N1 C11 114.6935(9) 3_565 1_555 n
C7 N1 C11 104.6252(10) 3_565 3_565 n
C11 N1 C11 106.3924(19) 1_555 3_565 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
FE1 FE1 2.76615(7) 3_665 n
FE1 FE2 2.76552(5) 2_655 n
FE1 FE2 2.76552(5) 4_565 n
FE1 S1 2.28733(5) 1_555 n
FE1 S1 2.28733(5) 3_665 n
FE1 S2 2.29645(6) 1_555 n
FE1 S3 2.27140(5) 1_555 n
FE2 FE1 2.76552(5) 2_654 n
FE2 FE1 2.76552(5) 4_564 n
FE2 FE2 2.76615(7) 3_665 n
FE2 S1 2.29623(6) 4_564 n
FE2 S2 2.29636(5) 2_654 n
FE2 S2 2.29647(5) 4_564 n
FE2 S4 2.27140(5) 1_555 n
S1 FE1 2.28733(5) 1_555 n
S1 FE1 2.28733(5) 3_665 n
S1 FE2 2.29623(6) 2_655 n
S2 FE1 2.29645(6) 1_555 n
S2 FE2 2.29647(5) 2_655 n
S2 FE2 2.29636(5) 4_565 n
S3 FE1 2.27140(5) 1_555 n
S3 C1 1.78040(5) 1_555 n
S4 FE2 2.27140(5) 1_555 n
S4 C4 1.78040(5) 1_555 n
C1 S3 1.78040(5) 1_555 n
C1 C2 1.381000(30) 1_555 n
C1 C6 1.381000(30) 1_555 n
C2 C1 1.381000(30) 1_555 n
C2 C3 1.37946(4) 1_555 n
C2 Ha1 1.032030(20) 1_555 n
C3 C2 1.37946(4) 1_555 n
C3 C4 1.381000(30) 1_555 n
C3 Ha2 1.032130(20) 1_555 n
C4 S4 1.78040(5) 1_555 n
C4 C3 1.381000(30) 1_555 n
C4 C5 1.381000(30) 1_555 n
C5 C4 1.381000(30) 1_555 n
C5 C6 1.37946(4) 1_555 n
C5 Ha3 1.032130(20) 1_555 n
C6 C1 1.381000(30) 1_555 n
C6 C5 1.37946(4) 1_555 n
C6 Ha4 1.032030(20) 1_555 n
C7 C8 1.504630(30) 1_555 n
C7 N1 1.507230(30) 1_555 n
C7 Hb1 1.091770(20) 1_555 n
C7 Hb2 1.073490(20) 1_555 n
C8 C7 1.504630(30) 1_555 n
C8 C9 1.521400(30) 1_555 n
C8 Hb3 1.064570(20) 1_555 n
C8 Hb4 1.062540(20) 1_555 n
C9 C8 1.521400(30) 1_555 n
C9 C10 1.495000(30) 1_555 n
C9 Hb5 1.074480(20) 1_555 n
C9 Hb6 1.066410(20) 1_555 n
C10 C9 1.495000(30) 1_555 n
C10 Hb7 1.070430(20) 1_555 n
C10 Hb8 1.070640(20) 1_555 n
C10 Hb9 1.070820(20) 1_555 n
C11 C12 1.496140(30) 1_555 n
C11 N1 1.528690(30) 1_555 n
C11 Hb10 1.086740(20) 1_555 n
C11 Hb11 1.086060(20) 1_555 n
C12 C11 1.496140(30) 1_555 n
C12 C13 1.511070(30) 1_555 n
C12 Hb12 1.064800(20) 1_555 n
C12 Hb13 1.079150(30) 1_555 n
C13 C12 1.511070(30) 1_555 n
C13 C14 1.49580(4) 1_555 n
C13 Hb14 1.073170(20) 1_555 n
C13 Hb15 1.072920(20) 1_555 n
C14 C13 1.49580(4) 1_555 n
C14 Hb16 1.073240(20) 1_555 n
C14 Hb17 1.065280(20) 1_555 n
C14 Hb18 1.069320(30) 1_555 n
N1 C7 1.507230(30) 1_555 n
N1 C7 1.507230(30) 3_565 n
N1 C11 1.528690(30) 1_555 n
N1 C11 1.528690(30) 3_565 n
Ha1 C2 1.032030(20) 1_555 n
Ha2 C3 1.032130(20) 1_555 n
Ha3 C5 1.032130(20) 1_555 n
Ha4 C6 1.032030(20) 1_555 n
Hb1 C7 1.091770(20) 1_555 n
Hb2 C7 1.073490(20) 1_555 n
Hb3 C8 1.064570(20) 1_555 n
Hb4 C8 1.062540(20) 1_555 n
Hb5 C9 1.074480(20) 1_555 n
Hb6 C9 1.066410(20) 1_555 n
Hb7 C10 1.070430(20) 1_555 n
Hb8 C10 1.070640(20) 1_555 n
Hb9 C10 1.070820(20) 1_555 n
Hb10 C11 1.086740(20) 1_555 n
Hb11 C11 1.086060(20) 1_555 n
Hb12 C12 1.064800(20) 1_555 n
Hb13 C12 1.079150(30) 1_555 n
Hb14 C13 1.073170(20) 1_555 n
Hb15 C13 1.072920(20) 1_555 n
Hb16 C14 1.073240(20) 1_555 n
Hb17 C14 1.065280(20) 1_555 n
Hb18 C14 1.069320(30) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
308.0 . . .
320.0 0.003125 274.62784 274.62729
331.0 0.003021 274.89175 274.89120
347.0 0.002882 275.15414 275.15359
371.0 0.002695 275.41492 275.41437
384.0 0.002604 275.67422 275.67368
371.0 0.002695 275.93201 275.93146
354.0 0.002825 276.18820 276.18765
364.0 0.002747 276.44290 276.44235
350.0 0.002857 276.69604 276.69550
350.0 0.002857 276.94772 276.94717
375.0 0.002667 277.19788 277.19733
366.0 0.002732 277.44647 277.44592
368.0 0.002717 277.69360 277.69305
381.0 0.002625 277.93921 277.93866
362.0 0.002762 278.18332 278.18277
356.0 0.002809 278.42596 278.42542
388.0 0.002577 278.66705 278.66653
360.0 0.002778 278.90671 278.90616
300.0 0.003333 279.14484 279.14429
320.0 0.003125 279.38153 279.38101
346.0 0.002890 279.61676 279.61621
352.0 0.002841 279.85046 279.84995
356.0 0.002809 280.08273 280.08218
323.0 0.003096 280.31351 280.31296
338.0 0.002959 280.54285 280.54233
371.0 0.002695 280.77072 280.77020
354.0 0.002825 280.99716 280.99664
329.0 0.003040 281.22214 281.22159
353.0 0.002833 281.44565 281.44513
376.0 0.002660 281.66772 281.66721
350.0 0.002857 281.88840 281.88788
318.0 0.003145 282.10760 282.10709
330.0 0.003030 282.32538 282.32489
338.0 0.002959 282.54172 282.54123
336.0 0.002976 282.75668 282.75616
310.0 0.003226 282.97021 282.96970
330.0 0.003030 283.18231 283.18179
336.0 0.002976 283.39301 283.39249
334.0 0.002994 283.60226 283.60175
333.0 0.003003 283.81015 283.80963
321.0 0.003115 284.01663 284.01611
333.0 0.003003 284.22168 284.22119
317.0 0.003155 284.42538 284.42487
315.0 0.003175 284.62769 284.62717
320.0 0.003125 284.82861 284.82809
322.0 0.003106 285.02814 285.02765
355.0 0.002817 285.22626 285.22577
365.0 0.002740 285.42307 285.42255
328.0 0.003049 285.61844 285.61795
332.0 0.003012 285.81250 285.81201
335.0 0.002985 286.00519 286.00470
319.0 0.003135 286.19650 286.19601
301.0 0.003322 286.38647 286.38596
297.0 0.003367 286.57504 286.57455
316.0 0.003165 286.76233 286.76184
317.0 0.003155 286.94824 286.94775
315.0 0.003175 287.13278 287.13229
308.0 0.003247 287.31607 287.31555
321.0 0.003115 287.49792 287.49744
336.0 0.002976 287.67850 287.67801
338.0 0.002959 287.85776 287.85727
329.0 0.003040 288.03564 288.03519
324.0 0.003086 288.21228 288.21179
322.0 0.003106 288.38751 288.38702
323.0 0.003096 288.56149 288.56100
319.0 0.003135 288.73419 288.73370
330.0 0.003030 288.90552 288.90503
352.0 0.002841 289.07559 289.07510
348.0 0.002874 289.24429 289.24384
331.0 0.003021 289.41177 289.41129
344.0 0.002907 289.57794 289.57748
340.0 0.002941 289.74283 289.74234
318.0 0.003145 289.90640 289.90594
312.0 0.003205 290.06873 290.06824
305.0 0.003279 290.22977 290.22928
322.0 0.003106 290.38956 290.38907
350.0 0.002857 290.54800 290.54755
329.0 0.003040 290.70523 290.70477
341.0 0.002933 290.86118 290.86072
317.0 0.003155 291.01590 291.01541
300.0 0.003333 291.16937 291.16891
307.0 0.003257 291.32153 291.32104
333.0 0.003003 291.47250 291.47205
331.0 0.003021 291.62216 291.62170
318.0 0.003145 291.77060 291.77014
330.0 0.003030 291.91788 291.91739
331.0 0.003021 292.06381 292.06335
321.0 0.003115 292.20856 292.20810
309.0 0.003236 292.35205 292.35159
340.0 0.002941 292.49438 292.49393
347.0 0.002882 292.63544 292.63498
319.0 0.003135 292.77530 292.77484
317.0 0.003155 292.91394 292.91348
334.0 0.002994 293.05133 293.05087
352.0 0.002841 293.18759 293.18713
342.0 0.002924 293.32260 293.32214
320.0 0.003125 293.45642 293.45596
322.0 0.003106 293.58902 293.58859
335.0 0.002985 293.72043 293.71997
324.0 0.003086 293.85068 293.85022
331.0 0.003021 293.97971 293.97928
324.0 0.003086 294.10754 294.10709
320.0 0.003125 294.23425 294.23380
318.0 0.003145 294.35974 294.35928
293.0 0.003413 294.48404 294.48358
291.0 0.003436 294.60721 294.60678
303.0 0.003300 294.72919 294.72873
332.0 0.003012 294.85001 294.84958
327.0 0.003058 294.96964 294.96921
326.0 0.003067 295.08817 295.08771
290.0 0.003448 295.20551 295.20508
269.0 0.00372 295.32169 295.32126
311.0 0.003215 295.43674 295.43631
318.0 0.003145 295.55063 295.55020
318.0 0.003145 295.66342 295.66296
309.0 0.003236 295.77502 295.77460
324.0 0.003086 295.88553 295.88510
329.0 0.003040 295.99490 295.99445
316.0 0.003165 296.10309 296.10266
332.0 0.003012 296.21021 296.20978
319.0 0.003135 296.31619 296.31577
295.0 0.003390 296.42105 296.42062
300.0 0.003333 296.52481 296.52438
299.0 0.003344 296.62744 296.62701
286.0 0.003497 296.72897 296.72855
306.0 0.003268 296.82941 296.82898
309.0 0.003236 296.92871 296.92828
293.0 0.003413 297.02695 297.02652
303.0 0.003300 297.12405 297.12363
309.0 0.003236 297.22009 297.21967
331.0 0.003021 297.31503 297.31461
339.0 0.002950 297.40891 297.40848
310.0 0.003226 297.50168 297.50125
300.0 0.003333 297.59338 297.59296
333.0 0.003003 297.68399 297.68356
331.0 0.003021 297.77353 297.77313
299.0 0.003344 297.86200 297.86157
311.0 0.003215 297.94943 297.94901
317.0 0.003155 298.03577 298.03534
323.0 0.003096 298.12106 298.12064
333.0 0.003003 298.20529 298.20486
325.0 0.003077 298.28845 298.28802
299.0 0.003344 298.37057 298.37015
285.0 0.00351 298.45163 298.45123
292.0 0.003425 298.53168 298.53125
302.0 0.003311 298.61066 298.61023
298.0 0.003356 298.68860 298.68820
283.0 0.00353 298.76550 298.76511
293.0 0.003413 298.84140 298.84097
300.0 0.003333 298.91626 298.91583
304.0 0.003289 298.99008 298.98965
288.0 0.003472 299.06287 299.06247
271.0 0.00369 299.13467 299.13425
263.0 0.00380 299.20541 299.20502
290.0 0.003448 299.27518 299.27475
293.0 0.003413 299.34390 299.34351
312.0 0.003205 299.41165 299.41122
308.0 0.003247 299.47836 299.47797
289.0 0.003460 299.54410 299.54370
301.0 0.003322 299.60880 299.60840
294.0 0.003401 299.67255 299.67215
272.0 0.00368 299.73529 299.73489
300.0 0.003333 299.79703 299.79663
311.0 0.003215 299.85779 299.85739
284.0 0.00352 299.91757 299.91718
296.0 0.003378 299.97638 299.97598
318.0 0.003145 300.03418 300.03378
328.0 0.003049 300.09103 300.09064
342.0 0.002924 300.14691 300.14651
317.0 0.003155 300.20181 300.20142
285.0 0.00351 300.25577 300.25537
283.0 0.00353 300.30875 300.30835
284.0 0.00352 300.36075 300.36035
282.0 0.00355 300.41180 300.41141
325.0 0.003077 300.46191 300.46152
316.0 0.003165 300.51108 300.51068
277.0 0.00361 300.55930 300.55890
283.0 0.00353 300.60657 300.60617
294.0 0.003401 300.65289 300.65250
266.0 0.00376 300.69827 300.69788
279.0 0.00358 300.74271 300.74234
316.0 0.003165 300.78622 300.78586
302.0 0.003311 300.82883 300.82843
267.0 0.00375 300.87048 300.87009
317.0 0.003155 300.91122 300.91083
286.0 0.003497 300.95102 300.95065
268.0 0.00373 300.98993 300.98953
296.0 0.003378 301.02792 301.02753
296.0 0.003378 301.06497 301.06458
289.0 0.003460 301.10114 301.10077
285.0 0.00351 301.13638 301.13602
289.0 0.003460 301.17075 301.17035
292.0 0.003425 301.20419 301.20380
273.0 0.00366 301.23672 301.23636
280.0 0.00357 301.26840 301.26801
297.0 0.003367 301.29916 301.29877
295.0 0.003390 301.32904 301.32864
281.0 0.00356 301.35800 301.35764
269.0 0.00372 301.38611 301.38574
300.0 0.003333 301.41333 301.41296
333.0 0.003003 301.43970 301.43930
301.0 0.003322 301.46515 301.46478
296.0 0.003378 301.48975 301.48938
320.0 0.003125 301.51346 301.51309
311.0 0.003215 301.53632 301.53595
313.0 0.003195 301.55832 301.55795
314.0 0.003185 301.57947 301.57907
316.0 0.003165 301.59973 301.59937
300.0 0.003333 301.61917 301.61877
289.0 0.003460 301.63773 301.63736
275.0 0.00364 301.65546 301.65506
291.0 0.003436 301.67230 301.67194
285.0 0.00351 301.68835 301.68796
285.0 0.00351 301.70352 301.70316
271.0 0.00369 301.71786 301.71750
288.0 0.003472 301.73138 301.73102
303.0 0.003300 301.74405 301.74368
288.0 0.003472 301.75592 301.75552
305.0 0.003279 301.76691 301.76654
319.0 0.003135 301.77713 301.77673
326.0 0.003067 301.78647 301.78610
359.0 0.002786 301.79504 301.79468
342.0 0.002924 301.80276 301.80240
320.0 0.003125 301.80969 301.80933
308.0 0.003247 301.81580 301.81543
305.0 0.003279 301.82111 301.82074
305.0 0.003279 301.82559 301.82523
296.0 0.003378 301.82928 301.82892
271.0 0.00369 301.83218 301.83182
287.0 0.003484 301.83426 326.80087
290.0 0.003448 301.83557 327.13330
271.0 0.00369 301.83606 327.47147
265.0 0.00377 301.83578 327.81573
291.0 0.003436 301.83472 328.16614
302.0 0.003311 301.83286 328.52298
276.0 0.00362 301.83020 328.88644
289.0 0.003460 301.82678 329.25662
328.0 0.003049 301.82260 329.63388
316.0 0.003165 301.81763 330.01828
303.0 0.003300 301.81189 330.41028
282.0 0.00355 301.80539 330.80991
280.0 0.00357 301.79810 331.21747
276.0 0.00362 301.79007 331.63327
307.0 0.003257 301.78128 332.05743
302.0 0.003311 301.77173 332.49042
290.0 0.003448 301.76141 332.93243
292.0 0.003425 301.75034 333.38367
294.0 0.003401 301.73853 333.84457
310.0 0.003226 301.72598 334.31534
308.0 0.003247 301.71268 334.79642
298.0 0.003356 301.69861 335.28812
304.0 0.003289 301.68384 335.79062
326.0 0.003067 301.66830 336.30453
298.0 0.003356 301.65204 336.83005
272.0 0.00368 301.63504 337.36771
293.0 0.003413 301.61731 337.91788
299.0 0.003344 301.59888 338.48087
300.0 0.003333 301.57971 339.05725
287.0 0.003484 301.55981 339.64740
281.0 0.00356 301.53918 340.25189
303.0 0.003300 301.51785 340.87122
287.0 0.003484 301.49582 341.50574
272.0 0.00368 301.47305 342.15619
302.0 0.003311 301.44958 342.82297
313.0 0.003195 301.42542 343.50687
294.0 0.003401 301.40054 344.20834
292.0 0.003425 301.37497 344.92801
318.0 0.003145 301.34869 345.66666
322.0 0.003106 301.32172 346.42484
326.0 0.003067 301.29407 347.20346
322.0 0.003106 301.26569 348.00320
291.0 0.003436 301.23663 348.82474
281.0 0.00356 301.20691 349.66910
291.0 0.003436 301.17648 350.53696
306.0 0.003268 301.14539 351.42944
318.0 0.003145 301.11362 352.34738
294.0 0.003401 301.08115 353.29169
298.0 0.003356 301.04803 354.26361
314.0 0.003185 301.01422 355.26398
300.0 0.003333 300.97977 356.29425
293.0 0.003413 300.94461 357.35550
298.0 0.003356 300.90881 358.44879
300.0 0.003333 300.87234 359.57581
295.0 0.003390 300.83524 360.73761
303.0 0.003300 300.79745 361.93600
322.0 0.003106 300.75900 363.17236
310.0 0.003226 300.71994 364.44815
303.0 0.003300 300.68021 365.76541
306.0 0.003268 300.63980 367.12555
320.0 0.003125 300.59879 368.53098
322.0 0.003106 300.55713 369.98337
352.0 0.002841 300.51480 371.48468
335.0 0.002985 300.47186 373.03760
303.0 0.003300 300.42828 374.64401
315.0 0.003175 300.38406 376.30688
321.0 0.003115 300.33920 378.02869
310.0 0.003226 300.29373 379.81183
328.0 0.003049 300.24765 381.65988
335.0 0.002985 300.20093 383.57544
336.0 0.002976 300.15356 385.56241
331.0 0.003021 300.10562 387.62396
335.0 0.002985 300.05704 389.76361
349.0 0.002865 300.00784 391.98596
363.0 0.002755 299.95804 394.29462
353.0 0.002833 299.90762 396.69482
375.0 0.002667 299.85663 399.19095
368.0 0.002717 299.80499 401.78775
374.0 0.002674 299.75278 404.49161
378.0 0.002646 299.69995 407.30743
392.0 0.002551 299.64651 410.24240
409.0 0.002445 299.59250 413.30280
399.0 0.002506 299.53787 416.49524
392.0 0.002551 299.48267 419.82846
387.0 0.002584 299.42691 423.30963
392.0 0.002551 299.37051 426.94870
383.0 0.002611 299.31357 430.75470
383.0 0.002611 299.25601 434.73724
408.0 0.002451 299.19791 438.90860
436.0 0.002294 299.13922 443.27936
443.0 0.002257 299.07996 447.86383
438.0 0.002283 299.02011 452.67520
447.0 0.002237 298.95969 457.72778
432.0 0.002315 298.89871 463.03943
439.0 0.002278 298.83716 468.62628
447.0 0.002237 298.77505 474.50931
462.0 0.002165 298.71237 480.70856
473.0 0.002114 298.64917 487.24594
462.0 0.002165 298.58536 494.14841
448.0 0.002232 298.52103 501.44104
458.0 0.002183 298.45615 509.15594
474.0 0.002110 298.39069 517.32483
503.0 0.001988 298.32474 525.98218
515.0 0.001942 298.25818 535.17035
521.0 0.001919 298.19113 544.93005
517.0 0.001934 298.12350 555.31256
534.0 0.001873 298.05533 566.36963
531.0 0.001883 297.98666 578.15869
542.0 0.001845 297.91742 590.74908
605.0 0.001653 297.84769 604.21014
602.0 0.001661 297.77737 618.62781
589.0 0.001698 297.70657 634.09155
591.0 0.001692 297.63525 650.70135
598.0 0.001672 297.56339 668.57782
637.0 0.001570 297.49100 687.84589
685.0 0.001460 297.41809 708.65845
733.0 0.001364 297.34467 731.18018
719.0 0.001391 297.27075 755.59729
705.0 0.001418 297.19629 782.13458
724.0 0.001381 297.12137 811.03278
801.0 0.001248 297.04590 842.58685
848.0 0.001179 296.96991 877.12335
876.0 0.001142 296.89343 915.01892
936.0 0.001068 296.81647 956.73090
1001.0 0.000999 296.73901 1002.76727
1058.0 0.000945 296.66104 1053.75452
1112.0 0.000899 296.58258 1110.40833
1179.0 0.000848 296.50363 1173.57800
1261.0 0.000793 296.42416 1244.31201
1352.0 0.000740 296.34424 1323.83752
1482.0 0.000675 296.26382 1413.72412
1680.0 0.000595 296.18289 1515.93567
1861.0 0.000537 296.10150 1633.10510
1962.0 0.000510 296.01962 1769.06531
2181.0 0.000459 295.93729 1929.60681
2488.0 0.000402 295.85446 2124.26343
2848.0 0.000351 295.77115 2368.92065
3305.0 0.0003026 295.68741 2690.23853
3860.0 0.0002591 295.60315 3132.11963
4747.0 0.0002107 295.51846 3763.22266
5917.0 0.0001690 295.43326 4685.70361
7312.0 0.0001368 295.34763 6040.10840
9314.0 0.0001074 295.26154 8003.71289
12157.0 0.0000823 295.17499 10777.80176
15802.0 0.0000633 295.08798 14555.20605
19999.0 0.0000500 295.00049 19477.51758
25412.0 0.0000394 294.91257 25574.23047
31872.0 0.0000314 294.82419 32705.39648
38589.0 0.0000259 294.73535 40515.48828
45659.0 0.0000219 294.64609 48388.05469
52445.0 0.0000191 294.55637 55439.87500
57707.0 0.0000173 294.46622 60577.08594
60973.0 0.0000164 294.37561 62763.16016
61665.0 0.0000162 294.28458 61481.07813
59582.0 0.0000168 294.19308 57040.77344
54075.0 0.0000185 294.10120 50387.11328
46274.0 0.0000216 294.00885 42634.61328
37559.0 0.0000266 293.91605 34737.40625
28505.0 0.0000351 293.82285 27379.67578
20329.0 0.0000492 293.72922 20986.43945
14191.0 0.0000705 293.63516 15748.36230
9996.0 0.0001000 293.54068 11675.93945
7173.0 0.0001394 293.44577 8652.67090
5381.0 0.0001858 293.35043 6492.98779
4202.0 0.0002380 293.25473 4995.11377
3407.0 0.0002935 293.15857 3972.86597
2833.0 0.000353 293.06198 3275.46753
2416.0 0.000414 292.96503 2791.05151
2128.0 0.000470 292.86765 2442.59253
1903.0 0.000525 292.76984 2180.56738
1688.0 0.000592 292.67163 1974.32800
1502.0 0.000666 292.57300 1805.63965
1389.0 0.000720 292.47403 1663.65649
1278.0 0.000782 292.37460 1541.72754
1199.0 0.000834 292.27481 1435.66150
1149.0 0.000870 292.17459 1342.52905
1074.0 0.000931 292.07401 1260.22266
990.0 0.001010 291.97302 1187.10913
936.0 0.001068 291.87164 1121.84766
893.0 0.001120 291.76993 1063.37622
850.0 0.001176 291.66776 1010.77631
825.0 0.001212 291.56519 963.30115
745.0 0.001342 291.46228 920.31744
733.0 0.001364 291.35901 881.26862
750.0 0.001333 291.25534 845.70227
702.0 0.001425 291.15128 813.20892
664.0 0.001506 291.04688 783.45093
645.0 0.001550 290.94208 756.13477
648.0 0.001543 290.83688 730.99396
626.0 0.001597 290.73135 707.81097
610.0 0.001639 290.62546 686.38171
590.0 0.001695 290.51917 666.53699
559.0 0.001789 290.41257 648.12695
557.0 0.001795 290.30557 631.01154
537.0 0.001862 290.19821 615.07684
511.0 0.001957 290.09048 600.21204
525.0 0.001905 289.98242 586.32532
524.0 0.001908 289.87402 573.33435
503.0 0.001988 289.76523 561.15985
480.0 0.002083 289.65610 549.73779
483.0 0.002070 289.54663 539.00397
475.0 0.002105 289.43680 528.90533
452.0 0.002212 289.32663 519.39374
455.0 0.002198 289.21613 510.42151
452.0 0.002212 289.10529 501.95084
457.0 0.002188 288.99408 493.94217
477.0 0.002096 288.88257 486.36340
480.0 0.002083 288.77072 479.18488
468.0 0.002137 288.65851 472.37653
422.0 0.002370 288.54599 465.91498
395.0 0.002532 288.43314 459.77481
391.0 0.002558 288.31992 453.93558
390.0 0.002564 288.20642 448.37845
412.0 0.002427 288.09259 443.08362
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141.0 . . .
