#------------------------------------------------------------------------------
#$Date: 2020-11-24 07:14:34 +0200 (Tue, 24 Nov 2020) $
#$Revision: 259230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/87/2108734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108734
loop_
_publ_author_name
'Andrusenko, Iryna'
'Potticary, Jason'
'Hall, Simon R.'
'Gemmi, Mauro'
_publ_section_title
;
 A new olanzapine cocrystal obtained from volatile deep eutectic solvents
 and determined by 3D electron diffraction
;
_journal_coeditor_code           JE5035SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012779
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'C23 H26 N4 O S'
_chemical_formula_weight         406.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-06-10T11:02
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2020-06-10T11:02  Initial software-generated CIF'
_cell_angle_alpha                96.686(4)
_cell_angle_beta                 95.2878(27)
_cell_angle_gamma                104.474(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4051(9)
_cell_length_b                   10.4236(11)
_cell_length_c                   11.9619(8)
_cell_volume                     1118.74(18)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.5000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_exptl_crystal_density_diffrn    1.2069
_pd_block_id
;
2020-06-10T11:02|OL-PH_03_5-50_ip_RBola+pheH_str_XYW_str+harm_OH|IIT|stoe
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01500
_pd_meas_2theta_range_max        59.99500
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        3734
_pd_phase_name                   OL-PH
_pd_proc_info_datetime           2020-06-10T11:02
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 25 terms:
    7528.037, -14417.256, 50354.276, -121521.867, -509603.960, 
    2.463542149e6, 1.375028072e6, -1.5190601545e7, 1.352714535e6, 
    4.9241608545e7, -1.5061510216e7, -9.5148349902e7, 3.4809089448e7, 
    1.13563957926e8, -3.9085584723e7, -8.2281996819e7, 2.2129096132e7, 
    3.3235336189e7, -5.056568913e6, -5.752643212e6, -3104.739, 
    679.624, -3054.502, 2044.371, 973.880, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 10
    Coefficients:  0:0:C(2,-2) = 0.059(23); 0:0:C(2,-1) = 0.128(27); 
    0:0:C(2,0) = 0.09(4); 0:0:C(2,1) = -0.182(25); 0:0:C(2,2) = 0.053(28); 
    0:0:C(4,-4) = 0.25(5); 0:0:C(4,-3) = 0.03(5); 0:0:C(4,-2) = 0.34(5); 
    0:0:C(4,-1) = 0.22(5); 0:0:C(4,0) = 0.06(7); 0:0:C(4,1) = -0.26(6); 
    0:0:C(4,2) = 0.26(5); 0:0:C(4,3) = -0.16(5); 0:0:C(4,4) = 0.71(5); 
    0:0:C(6,-6) = -0.35(10); 0:0:C(6,-5) = 1.54(8); 0:0:C(6,-4) = -0.88(9); 
    0:0:C(6,-3) = 0.08(8); 0:0:C(6,-2) = -0.08(9); 0:0:C(6,-1) = -1.11(10); 
    0:0:C(6,0) = 0.65(12); 0:0:C(6,1) = 0.26(8); 0:0:C(6,2) = 0.54(8); 
    0:0:C(6,3) = -0.15(10); 0:0:C(6,4) = 0.63(7); 0:0:C(6,5) = -0.25(9); 
    0:0:C(6,6) = 0.24(9); 0:0:C(8,-8) = 0.04(17); 0:0:C(8,-7) = -0.36(16); 
    0:0:C(8,-6) = 0.12(12); 0:0:C(8,-5) = 0.30(15); 0:0:C(8,-4) = -0.45(15); 
    0:0:C(8,-3) = -0.85(17); 0:0:C(8,-2) = -0.11(19); 0:0:C(8,-1) = 0.13(13); 
    0:0:C(8,0) = -2.52(19); 0:0:C(8,1) = -1.49(22); 0:0:C(8,2) = 0.61(17); 
    0:0:C(8,3) = -0.16(14); 0:0:C(8,4) = 0.70(14); 0:0:C(8,5) = 1.39(11); 
    0:0:C(8,6) = -0.74(12); 0:0:C(8,7) = 1.62(17); 0:0:C(8,8) = -2.66(18); 
    0:0:C(10,-10) = 0.32(15); 0:0:C(10,-9) = 0.74(17); 0:0:C(10,-8) = 1.15(18); 
    0:0:C(10,-7) = 0.61(15); 0:0:C(10,-6) = -1.50(16); 0:0:C(10,-5) = 0.27(18); 
    0:0:C(10,-4) = -0.26(16); 0:0:C(10,-3) = -0.53(17); 0:0:C(10,-2) = -0.17(17); 
    0:0:C(10,-1) = -0.50(18); 0:0:C(10,0) = 1.63(13); 0:0:C(10,1) = 2.68(19); 
    0:0:C(10,2) = 0.95(13); 0:0:C(10,3) = 0.87(17); 0:0:C(10,4) = -0.10(17); 
    0:0:C(10,5) = 0.88(19); 0:0:C(10,6) = -1.91(13); 0:0:C(10,7) = -0.81(13); 
    0:0:C(10,8) = 0.55(17); 0:0:C(10,9) = 0.25(16); 0:0:C(10,10) = -0.47(16); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -325.033, 214.997, -21.794, -1.295, -10.307, 0.049, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0.197(4), 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    7.23(12)e3, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.02273
_pd_proc_ls_prof_wR_expected     0.01043
_pd_proc_ls_prof_wR_factor       0.03019
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.931
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_R_Fsqd_factor         0.03512
_refine_ls_shift/su_max          0.5784
_refine_ls_wR_factor_obs         0.03019
_reflns_d_resolution_high        1.831
_reflns_d_resolution_low         11.786
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             386
_cod_data_source_file            je5035sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1118.75(5)
_cod_database_code               2108734
_refine_ls_r_f_factor            0.03849
_gsas_proc_ls_prof_r_b_factor    0.02245
_gsas_proc_ls_prof_wr_b_factor   0.02760
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O11 O 0.29816 1.21964 0.70049 1.000 Uiso 0.005 2
H11 H 0.28059 1.16737 0.74666 1.000 Uiso 0.005 2
C12 C 0.43529 1.20757 0.65149 1.000 Uiso 0.005 2
C13 C 0.51145 1.11888 0.68749 1.000 Uiso 0.005 2
H13A H 0.47692 1.06694 0.74244 1.000 Uiso 0.006 2
C14 C 0.63890 1.10736 0.64181 1.000 Uiso 0.005 2
H14A H 0.68930 1.04736 0.66597 1.000 Uiso 0.006 2
C15 C 0.69091 1.18557 0.55999 1.000 Uiso 0.005 2
H15A H 0.77653 1.17863 0.52944 1.000 Uiso 0.006 2
C16 C 0.48701 1.28574 0.56967 1.000 Uiso 0.005 2
H16A H 0.43644 1.34567 0.54553 1.000 Uiso 0.006 2
C17 C 0.61446 1.27422 0.52399 1.000 Uiso 0.005 2
H17A H 0.64878 1.32616 0.46899 1.000 Uiso 0.006 2
C21 C 0.33186 1.46179 1.26383 1.000 Uiso 0.083 2
H21A H 0.35482 1.54852 1.23975 1.000 Uiso 0.124 2
H21B H 0.22909 1.43552 1.27385 1.000 Uiso 0.124 2
H21C H 0.39135 1.46539 1.33440 1.000 Uiso 0.124 2
N22 N 0.36357 1.36289 1.17659 1.000 Uiso 0.083 2
C23 C 0.32973 1.22646 1.21020 1.000 Uiso 0.083 2
H23A H 0.22701 1.20079 1.22363 1.000 Uiso 0.099 2
H23B H 0.39322 1.22829 1.27937 1.000 Uiso 0.099 2
C24 C 0.35506 1.12585 1.11946 1.000 Uiso 0.083 2
H24A H 0.32571 1.03687 1.14073 1.000 Uiso 0.099 2
H24B H 0.45891 1.14721 1.10871 1.000 Uiso 0.099 2
N25 N 0.26781 1.12739 1.01281 1.000 Uiso 0.083 2
C26 C 0.31137 1.25833 0.97580 1.000 Uiso 0.083 2
H26A H 0.25436 1.25554 0.90332 1.000 Uiso 0.099 2
H26B H 0.41592 1.27913 0.96728 1.000 Uiso 0.099 2
C27 C 0.28200 1.36164 1.06315 1.000 Uiso 0.083 2
H27A H 0.31422 1.44943 1.04007 1.000 Uiso 0.099 2
H27B H 0.17680 1.34108 1.06905 1.000 Uiso 0.099 2
C28 C 0.07173 0.70315 0.63394 1.000 Uiso 0.083 2
H28A H 0.08759 0.61821 0.62522 1.000 Uiso 0.091 2
C29 C -0.02119 0.73512 0.55197 1.000 Uiso 0.083 2
H29A H -0.06617 0.67272 0.48861 1.000 Uiso 0.091 2
C210 C -0.04733 0.85991 0.56419 1.000 Uiso 0.083 2
H210A H -0.11204 0.88112 0.51013 1.000 Uiso 0.091 2
C211 C 0.02286 0.95317 0.65694 1.000 Uiso 0.083 2
H211A H 0.00631 1.03788 0.66240 1.000 Uiso 0.091 2
C212 C 0.11702 0.92375 0.74180 1.000 Uiso 0.083 2
C213 C 0.14143 0.79512 0.72864 1.000 Uiso 0.083 2
N214 N 0.18917 1.03010 0.82815 1.000 Uiso 0.083 2
C215 C 0.21327 1.01452 0.93265 1.000 Uiso 0.083 2
N216 N 0.24010 0.76262 0.81123 1.000 Uiso 0.083 2
H216A H 0.32464 0.73679 0.79527 1.000 Uiso 0.091 2
C217 C 0.19781 0.77315 0.92042 1.000 Uiso 0.083 2
C218 C 0.17818 0.88643 0.97791 1.000 Uiso 0.083 2
C219 C 0.12056 0.86223 1.08281 1.000 Uiso 0.083 2
H219A H 0.09826 0.92575 1.13464 1.000 Uiso 0.091 2
C220 C 0.09911 0.73503 1.10368 1.000 Uiso 0.083 2
S221 S 0.14885 0.63783 0.99369 1.000 Uiso 0.083 2
C222 C 0.03586 0.67420 1.20222 1.000 Uiso 0.083 2
H222A H 0.03431 0.58108 1.19386 1.000 Uiso 0.124 2
H222B H 0.09600 0.71965 1.27162 1.000 Uiso 0.124 2
H222C H -0.06315 0.68283 1.20418 1.000 Uiso 0.124 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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
_atom_type_scat_length_neutron
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
C 46 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.018 0.009
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
H 52 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.3741
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.000 0.000
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
N 8 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.031 0.018
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 2 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.049 0.032
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
S 2 6.9053 5.2034 1.4379 1.5863 1.4679 22.2151 0.2536 56.172 0.8669 0.2847
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.333 0.557
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54050 1.0 1
1.54430 0.0000 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H11 O11 C12 109.174 1_555 1_555 1_555 yes
O11 C12 C13 120.166 1_555 1_555 1_555 yes
O11 C12 C16 119.925 1_555 1_555 1_555 yes
C13 C12 C16 119.908 1_555 1_555 1_555 yes
C12 C13 H13A 119.793 1_555 1_555 1_555 yes
C12 C13 C14 120.226 1_555 1_555 1_555 yes
H13A C13 C14 119.981 1_555 1_555 1_555 yes
C13 C14 H14A 119.886 1_555 1_555 1_555 yes
C13 C14 C15 119.958 1_555 1_555 1_555 yes
H14A C14 C15 120.155 1_555 1_555 1_555 yes
C14 C15 H15A 120.306 1_555 1_555 1_555 yes
C14 C15 C17 119.732 1_555 1_555 1_555 yes
H15A C15 C17 119.962 1_555 1_555 1_555 yes
C12 C16 H16A 120.155 1_555 1_555 1_555 yes
C12 C16 C17 119.861 1_555 1_555 1_555 yes
H16A C16 C17 119.984 1_555 1_555 1_555 yes
C15 C17 C16 120.312 1_555 1_555 1_555 yes
C15 C17 H17A 119.822 1_555 1_555 1_555 yes
C16 C17 H17A 119.866 1_555 1_555 1_555 yes
H21A C21 H21B 109.505 1_555 1_555 1_555 yes
H21A C21 H21C 109.415 1_555 1_555 1_555 yes
H21B C21 H21C 109.47 1_555 1_555 1_555 yes
H21A C21 N22 109.477 1_555 1_555 1_555 yes
H21B C21 N22 109.494 1_555 1_555 1_555 yes
H21C C21 N22 109.467 1_555 1_555 1_555 yes
C21 N22 C23 111.504 1_555 1_555 1_555 yes
C21 N22 C27 111.251 1_555 1_555 1_555 yes
C23 N22 C27 110.875 1_555 1_555 1_555 yes
N22 C23 H23A 108.903 1_555 1_555 1_555 yes
N22 C23 H23B 108.887 1_555 1_555 1_555 yes
H23A C23 H23B 109.513 1_555 1_555 1_555 yes
N22 C23 C24 111.29 1_555 1_555 1_555 yes
H23A C23 C24 109.124 1_555 1_555 1_555 yes
H23B C23 C24 109.104 1_555 1_555 1_555 yes
C23 C24 H24A 109.894 1_555 1_555 1_555 yes
C23 C24 H24B 109.897 1_555 1_555 1_555 yes
H24A C24 H24B 109.48 1_555 1_555 1_555 yes
C23 C24 N25 110.076 1_555 1_555 1_555 yes
H24A C24 N25 108.73 1_555 1_555 1_555 yes
H24B C24 N25 108.737 1_555 1_555 1_555 yes
C24 N25 C26 110.631 1_555 1_555 1_555 yes
C24 N25 C215 122.454 1_555 1_555 1_555 yes
C26 N25 C215 119.409 1_555 1_555 1_555 yes
N25 C26 H26A 108.897 1_555 1_555 1_555 yes
N25 C26 H26B 108.898 1_555 1_555 1_555 yes
H26A C26 H26B 109.488 1_555 1_555 1_555 yes
N25 C26 C27 109.07 1_555 1_555 1_555 yes
H26A C26 C27 110.228 1_555 1_555 1_555 yes
H26B C26 C27 110.229 1_555 1_555 1_555 yes
N22 C27 C26 110.933 1_555 1_555 1_555 yes
N22 C27 H27A 108.902 1_555 1_555 1_555 yes
C26 C27 H27A 109.261 1_555 1_555 1_555 yes
N22 C27 H27B 108.919 1_555 1_555 1_555 yes
C26 C27 H27B 109.277 1_555 1_555 1_555 yes
H27A C27 H27B 109.53 1_555 1_555 1_555 yes
H28A C28 C29 118.983 1_555 1_555 1_555 yes
H28A C28 C213 119.756 1_555 1_555 1_555 yes
C29 C28 C213 121.261 1_555 1_555 1_555 yes
C28 C29 H29A 120.209 1_555 1_555 1_555 yes
C28 C29 C210 119.757 1_555 1_555 1_555 yes
H29A C29 C210 120.034 1_555 1_555 1_555 yes
C29 C210 H210A 120.065 1_555 1_555 1_555 yes
C29 C210 C211 119.684 1_555 1_555 1_555 yes
H210A C210 C211 120.252 1_555 1_555 1_555 yes
C210 C211 H211A 118.395 1_555 1_555 1_555 yes
C210 C211 C212 121.967 1_555 1_555 1_555 yes
H211A C211 C212 119.637 1_555 1_555 1_555 yes
C211 C212 C213 117.633 1_555 1_555 1_555 yes
C211 C212 N214 116.379 1_555 1_555 1_555 yes
C213 C212 N214 125.742 1_555 1_555 1_555 yes
C28 C213 C212 119.668 1_555 1_555 1_555 yes
C28 C213 N216 120.921 1_555 1_555 1_555 yes
C212 C213 N216 119.392 1_555 1_555 1_555 yes
C212 N214 C215 123.059 1_555 1_555 1_555 yes
N25 C215 N214 118.404 1_555 1_555 1_555 yes
N25 C215 C218 115.445 1_555 1_555 1_555 yes
N214 C215 C218 125.998 1_555 1_555 1_555 yes
C213 N216 H216A 123.952 1_555 1_555 1_555 yes
C213 N216 C217 113.351 1_555 1_555 1_555 yes
H216A N216 C217 122.697 1_555 1_555 1_555 yes
N216 C217 C218 124.711 1_555 1_555 1_555 yes
N216 C217 S221 123.39 1_555 1_555 1_555 yes
C218 C217 S221 111.689 1_555 1_555 1_555 yes
C215 C218 C217 121.517 1_555 1_555 1_555 yes
C215 C218 C219 126.919 1_555 1_555 1_555 yes
C217 C218 C219 111.563 1_555 1_555 1_555 yes
C218 C219 H219A 125.623 1_555 1_555 1_555 yes
C218 C219 C220 114.485 1_555 1_555 1_555 yes
H219A C219 C220 119.892 1_555 1_555 1_555 yes
C219 C220 S221 110.405 1_555 1_555 1_555 yes
C219 C220 C222 128.559 1_555 1_555 1_555 yes
S221 C220 C222 120.985 1_555 1_555 1_555 yes
C217 S221 C220 91.853 1_555 1_555 1_555 yes
C220 C222 H222A 109.485 1_555 1_555 1_555 yes
C220 C222 H222B 109.508 1_555 1_555 1_555 yes
H222A C222 H222B 109.424 1_555 1_555 1_555 yes
C220 C222 H222C 109.522 1_555 1_555 1_555 yes
H222A C222 H222C 109.423 1_555 1_555 1_555 yes
H222B C222 H222C 109.465 1_555 1_555 1_555 yes
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
O11 H11 0.81916 1_555 1_555 yes
O11 C12 1.49209 1_555 1_555 yes
H11 O11 0.81916 1_555 1_555 yes
C12 O11 1.49209 1_555 1_555 yes
C12 C13 1.38564 1_555 1_555 yes
C12 C16 1.39062 1_555 1_555 yes
C13 C12 1.38564 1_555 1_555 yes
C13 H13A 0.93003 1_555 1_555 yes
C13 C14 1.38827 1_555 1_555 yes
H13A C13 0.93003 1_555 1_555 yes
C14 C13 1.38827 1_555 1_555 yes
C14 H14A 0.92979 1_555 1_555 yes
C14 C15 1.39159 1_555 1_555 yes
H14A C14 0.92979 1_555 1_555 yes
C15 C14 1.39159 1_555 1_555 yes
C15 H15A 0.9297 1_555 1_555 yes
C15 C17 1.38704 1_555 1_555 yes
H15A C15 0.9297 1_555 1_555 yes
C16 C12 1.39062 1_555 1_555 yes
C16 H16A 0.93006 1_555 1_555 yes
C16 C17 1.38828 1_555 1_555 yes
H16A C16 0.93006 1_555 1_555 yes
C17 C15 1.38704 1_555 1_555 yes
C17 C16 1.38828 1_555 1_555 yes
C17 H17A 0.92997 1_555 1_555 yes
H17A C17 0.92997 1_555 1_555 yes
C21 H21A 0.95989 1_555 1_555 yes
C21 H21B 0.95936 1_555 1_555 yes
C21 H21C 0.96027 1_555 1_555 yes
C21 N22 1.48361 1_555 1_555 yes
H21A C21 0.95989 1_555 1_555 yes
H21B C21 0.95936 1_555 1_555 yes
H21C C21 0.96027 1_555 1_555 yes
N22 C21 1.48361 1_555 1_555 yes
N22 C23 1.4885 1_555 1_555 yes
N22 C27 1.49305 1_555 1_555 yes
C23 N22 1.4885 1_555 1_555 yes
C23 H23A 0.96964 1_555 1_555 yes
C23 H23B 0.97017 1_555 1_555 yes
C23 C24 1.4974 1_555 1_555 yes
H23A C23 0.96964 1_555 1_555 yes
H23B C23 0.97017 1_555 1_555 yes
C24 C23 1.4974 1_555 1_555 yes
C24 H24A 0.97006 1_555 1_555 yes
C24 H24B 0.97018 1_555 1_555 yes
C24 N25 1.45584 1_555 1_555 yes
H24A C24 0.97006 1_555 1_555 yes
H24B C24 0.97018 1_555 1_555 yes
N25 C24 1.45584 1_555 1_555 yes
N25 C26 1.45647 1_555 1_555 yes
N25 C215 1.38272 1_555 1_555 yes
C26 N25 1.45647 1_555 1_555 yes
C26 H26A 0.96989 1_555 1_555 yes
C26 H26B 0.97021 1_555 1_555 yes
C26 C27 1.50591 1_555 1_555 yes
H26A C26 0.96989 1_555 1_555 yes
H26B C26 0.97021 1_555 1_555 yes
C27 N22 1.49305 1_555 1_555 yes
C27 C26 1.50591 1_555 1_555 yes
C27 H27A 0.97005 1_555 1_555 yes
C27 H27B 0.9696 1_555 1_555 yes
H27A C27 0.97005 1_555 1_555 yes
H27B C27 0.9696 1_555 1_555 yes
C28 H28A 0.92966 1_555 1_555 yes
C28 C29 1.37848 1_555 1_555 yes
C28 C213 1.38857 1_555 1_555 yes
H28A C28 0.92966 1_555 1_555 yes
C29 C28 1.37848 1_555 1_555 yes
C29 H29A 0.92999 1_555 1_555 yes
C29 C210 1.37693 1_555 1_555 yes
H29A C29 0.92999 1_555 1_555 yes
C210 C29 1.37693 1_555 1_555 yes
C210 H210A 0.93022 1_555 1_555 yes
C210 C211 1.38015 1_555 1_555 yes
H210A C210 0.93022 1_555 1_555 yes
C211 C210 1.38015 1_555 1_555 yes
C211 H211A 0.93029 1_555 1_555 yes
C211 C212 1.39686 1_555 1_555 yes
H211A C211 0.93029 1_555 1_555 yes
C212 C211 1.39686 1_555 1_555 yes
C212 C213 1.40944 1_555 1_555 yes
C212 N214 1.40867 1_555 1_555 yes
C213 C28 1.38857 1_555 1_555 yes
C213 C212 1.40944 1_555 1_555 yes
C213 N216 1.42061 1_555 1_555 yes
N214 C212 1.40867 1_555 1_555 yes
N214 C215 1.28592 1_555 1_555 yes
C215 N25 1.38272 1_555 1_555 yes
C215 N214 1.28592 1_555 1_555 yes
C215 C218 1.47165 1_555 1_555 yes
N216 C213 1.42061 1_555 1_555 yes
N216 H216A 0.92963 1_555 1_555 yes
N216 C217 1.40019 1_555 1_555 yes
H216A N216 0.92963 1_555 1_555 yes
C217 N216 1.40019 1_555 1_555 yes
C217 C218 1.35808 1_555 1_555 yes
C217 S221 1.73417 1_555 1_555 yes
C218 C215 1.47165 1_555 1_555 yes
C218 C217 1.35808 1_555 1_555 yes
C218 C219 1.43612 1_555 1_555 yes
C219 C218 1.43612 1_555 1_555 yes
C219 H219A 0.92988 1_555 1_555 yes
C219 C220 1.3467 1_555 1_555 yes
H219A C219 0.92988 1_555 1_555 yes
C220 C219 1.3467 1_555 1_555 yes
C220 S221 1.73679 1_555 1_555 yes
C220 C222 1.50334 1_555 1_555 yes
S221 C217 1.73417 1_555 1_555 yes
S221 C220 1.73679 1_555 1_555 yes
C222 C220 1.50334 1_555 1_555 yes
C222 H222A 0.96043 1_555 1_555 yes
C222 H222B 0.95992 1_555 1_555 yes
C222 H222C 0.95979 1_555 1_555 yes
H222A C222 0.96043 1_555 1_555 yes
H222B C222 0.95992 1_555 1_555 yes
H222C C222 0.95979 1_555 1_555 yes
loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
7724 0 0 0
7762 0 0 0
7704 0 0 0
7557 0 0 0
7707 0 0 0
7713 0 0 0
7656 0 0 0
7663 0 0 0
7649 0 0 0
7818 0 0 0
7701 0 0 0
7828 0 0 0
7695 0 0 0
7697 0 0 0
7782 0 0 0
7845 0 0 0
7707 0 0 0
7770 0 0 0
7799 0 0 0
7680 0 0 0
7732 0 0 0
7741 0 0 0
7843 0 0 0
7828 0 0 0
7714 0 0 0
7770 0 0 0
7892 0 0 0
7837 0 0 0
7952 0 0 0
7856 0 0 0
7737 0 0 0
7804 0 0 0
7818 0 0 0
7715 0 0 0
7825 0 0 0
7898 0 0 0
7932 0 0 0
7846 0 0 0
7916 0 0 0
7838 0 0 0
7707 0 0 0
7922 0 0 0
7855 0 0 0
7887 0 0 0
7915 0 0 0
7920 0 0 0
7921 0 0 0
7970 0 0 0
7902 0 0 0
7799 0 0 0
7821 0 0 0
7743 0 0 0
7845 0 0 0
7724 0 0 0
7803 0 0 0
7891 0 0 0
8027 0 0 0
7988 0 0 0
7837 0 0 0
8011 0 0 0
7927 0 0 0
7900 0 0 0
8039 0 0 0
7966 0 0 0
7918 0 0 0
8062 0 0 0
8017 0 0 0
8039 0 0 0
8061 0 0 0
7922 0 0 0
7932 0 0 0
7756 0 0 0
8009 0 0 0
8071 0 0 0
8076 0 0 0
8020 0 0 0
8102 7736.46845 7719.12437 0.0001234263
8044 7762.38579 7744.82176 0.0001243164
8069 7787.44035 7769.65205 0.0001239311
8000 7811.66041 7793.64341 0.0001250001
7905 7835.07353 7816.82327 0.0001265021
7905 7857.70653 7839.21832 0.0001265021
7889 7879.63707 7860.85455 0.0001267589
7945 7900.78775 7881.75723 0.0001258654
8104 7921.23456 7901.95097 0.0001233959
8070 7941.00159 7921.45969 0.0001239157
8150 7960.11223 7940.30665 0.0001226993
8017 7978.58925 7958.51447 0.0001247349
8073 7996.45483 7976.10515 0.0001238696
8130 8013.73049 7993.10006 0.0001230013
8053 8030.43717 8009.51997 0.0001241774
8080 8046.59523 8025.38506 0.0001237624
8130 8062.22447 8040.71493 0.0001230013
8009 8077.3441 8055.52863 0.0001248596
8261 8091.9728 8069.84463 0.0001210508
8070 8106.12874 8083.68088 0.0001239157
8194 8119.82953 8097.0548 0.0001220406
8138 8133.09231 8109.98328 0.0001228802
8092 8145.93368 8122.48271 0.000123579
8126 8158.36979 8134.569 0.0001230619
8277 8170.41631 8146.25756 0.0001208168
8179 8182.08843 8157.56333 0.0001222644
8197 8193.40091 8168.5008 0.0001219958
8192 8204.36807 8179.084 0.0001220702
8192 8215.0038 8189.32652 0.0001220702
8084 8225.32155 8199.24153 0.000123701
8058 8235.3344 8208.84176 0.0001241002
8172 8245.055 8218.13956 0.0001223691
8227 8254.49565 8227.14686 0.000121551
8207 8263.66823 8235.87519 0.0001218472
8091 8272.5843 8244.33573 0.0001235941
8104 8281.25504 8252.53926 0.0001233959
8213 8289.69129 8260.49621 0.0001217582
8183 8297.90355 8268.21666 0.0001222047
8074 8305.902 8275.71034 0.0001238545
7987 8313.69651 8282.98663 0.0001252035
8129 8321.2688 8290.05461 0.0001230163
8220 8328.68364 8296.92302 0.0001216545
8022 8335.92234 8303.6003 0.0001246572
8386 8342.99358 8310.09457 0.0001192464
8150 8349.9058 8316.41367 0.0001226993
8208 8356.66717 8322.56514 0.0001218324
8170 8363.28559 8328.55626 0.0001223989
8176 8369.76877 8334.39402 0.0001223093
8181 8376.12413 8340.08514 0.0001222344
8258 8382.35892 8345.63609 0.0001210948
8130 8388.48014 8351.05309 0.0001230013
8131 8394.49461 8356.34212 0.000122986
8148 8400.40894 8361.5089 0.0001227294
8173 8406.22177 8366.55894 0.0001223542
8240 8411.95492 8371.49752 0.0001213593
8180 8417.60672 8376.3297 0.0001222493
8139 8423.18312 8381.06031 0.0001228652
8187 8428.68991 8385.69401 0.000122145
8227 8434.13274 8390.23523 0.000121551
8340 8439.51716 8394.68822 0.0001199041
8326 8444.84859 8399.05704 0.0001201057
8247 8450.13236 8403.34555 0.0001212562
8086 8455.37368 8407.55745 0.0001236705
8193 8460.5777 8411.69626 0.0001220554
8295 8465.74953 8415.76535 0.0001205545
8393 8470.89418 8419.7679 0.000119147
8303 8476.01666 8423.70695 0.0001204384
8368 8481.12191 8427.58538 0.0001195028
8274 8486.21489 8431.40594 0.0001208606
8272 8491.30057 8435.17122 0.0001208898
8231 8496.38392 8438.88368 0.0001214918
8284 8501.46996 8442.54564 0.0001207146
8439 8506.56377 8446.1593 0.0001184975
8432 8511.67051 8449.72673 0.0001185959
8507 8516.79542 8453.24988 0.0001175503
8276 8521.9439 8456.73059 0.0001208314
8344 8527.12149 8460.17058 0.0001198466
8252 8532.33387 8463.57147 0.0001211828
8250 8537.58701 8466.93477 0.0001212121
8470 8542.88705 8470.26189 0.0001180638
8406 8548.24047 8473.55415 0.0001189628
8419 8553.65403 8476.81276 0.000118779
8437 8559.1349 8480.03887 0.0001185257
8464 8564.69065 8483.23351 0.0001181474
8587 8570.32934 8486.39766 0.000116455
8602 8576.0596 8489.53219 0.000116252
8627 8581.89064 8492.63792 0.0001159153
8600 8587.8324 8495.71558 0.000116279
8521 8593.89564 8498.76584 0.000117357
8579 8600.09201 8501.7893 0.0001165637
8766 8606.43419 8504.78648 0.0001140772
8583 8612.93607 8507.75787 0.0001165093
8583 8619.61288 8510.70389 0.0001165093
8724 8626.48136 8513.62488 0.0001146262
8743 8633.5601 8516.52116 0.0001143772
8738 8640.86967 8519.39298 0.0001144426
8795 8648.43301 8522.24055 0.0001137009
8691 8656.27588 8525.06404 0.0001150616
8990 8664.42717 8527.86356 0.0001112347
8851 8672.91952 8530.63919 0.0001129815
9013 8681.7901 8533.39096 0.0001109509
8903 8691.08131 8536.11889 0.0001123217
8837 8701.22231 8538.82293 0.0001131606
8883 8711.51059 8541.50303 0.0001125745
9111 8722.39029 8544.1591 0.0001097573
9166 8733.93853 8546.79099 0.0001090989
9110 8746.2468 8549.39857 0.0001097695
9113 8759.42464 8551.98166 0.0001097334
9237 8773.60481 8554.54007 0.0001082603
9235 8788.95058 8557.07357 0.0001082837
9366 8805.66572 8559.58192 0.0001067692
9550 8824.00971 8562.06486 0.000104712
9615 8844.3205 8564.52213 0.0001040042
9607 8867.05068 8566.95343 0.0001040908
9672 8892.82702 8569.35847 0.0001033913
9777 8922.55564 8571.73691 0.0001022809
9877 8957.61728 8574.08845 0.0001012453
10028 9000.26065 8576.41275 0.0000997208
10082 9054.45354 8578.70946 0.0000991866
10115 9127.78899 8580.97823 0.000098863
10484 9234.88208 8583.2187 0.0000953835
10721 9391.47569 8585.43053 0.0000932748
10780 9559.38044 8587.61333 0.0000927643
10990 9739.87293 8589.76675 0.0000909918
10941 10036.59516 8591.89042 0.0000913994
11215 10276.80845 8593.98397 0.0000891663
11642 10485.78569 8596.04704 0.0000858959
11578 10896.15597 8598.07925 0.0000863707
11812 11139.06998 8600.08024 0.0000846597
12086 11411.11851 8602.04966 0.0000827404
12159 11932.37026 8603.98715 0.0000822435
12453 12138.59608 8605.89234 0.000080302
12807 12565.97726 8607.76491 0.0000780823
13453 13134.52125 8609.6045 0.0000743328
13575 13338.19331 8611.41079 0.0000736648
14043 14023.84468 8613.18345 0.0000712098
14571 14492.05932 8614.92216 0.0000686295
15038 14902.56619 8616.62662 0.0000664982
15712 15781.12995 8618.29652 0.0000636456
16192 16129.97816 8619.93157 0.0000617589
16623 17043.19828 8621.5315 0.0000601576
17434 17746.71751 8623.09604 0.0000573592
18434 18512.1181 8624.62492 0.0000542476
19396 19634.13218 8626.11791 0.000051557
20563 20420.03335 8627.57478 0.0000486311
21778 21846.38433 8628.99529 0.0000459179
23031 22894.59064 8630.37924 0.0000434197
24505 24620.40352 8631.72644 0.000040808
26293 26130.68757 8633.0367 0.0000380329
28390 28297.94606 8634.30987 0.0000352237
30900 30563.5046 8635.54577 0.0000323624
34086 33452.34021 8636.74428 0.0000293376
37878 36981.22097 8637.90526 0.0000264006
42028 41301.24508 8639.02861 0.0000237937
47787 46712.93268 8640.11422 0.0000209262
54086 52896.86647 8641.16203 0.0000184891
56350 57001.40068 8642.17196 0.0000177462
48929 50802.61423 8643.14396 0.0000204378
34694 35885.84198 8644.07799 0.0000288234
24003 24976.08482 8644.97404 0.0000416615
18976 19071.88773 8645.83209 0.0000526981
16361 15819.42903 8646.65217 0.000061121
14230 13886.21575 8647.43428 0.000070274
12513 12652.13125 8648.17849 0.0000799169
11253 11817.33899 8648.88483 0.0000888651
10757 11226.02481 8649.55339 0.0000929626
10315 10791.43755 8650.18426 0.0000969462
9905 10462.32426 8650.77752 0.000100959
9646 10206.85776 8651.33332 0.0001036698
9427 10004.42476 8651.85176 0.0001060784
9404 9841.5665 8652.33302 0.0001063378
9220 9707.96639 8652.77724 0.0001084599
9358 9597.20005 8653.18462 0.0001068603
9003 9504.67419 8653.55534 0.0001110742
8979 9426.04251 8653.88961 0.0001113709
8831 9358.88702 8654.18766 0.0001132375
8798 9301.09295 8654.44972 0.0001136621
8900 9251.01746 8654.67606 0.0001123596
9004 9207.36788 8654.86693 0.0001110618
8752 9169.11646 8655.02261 0.0001142597
8917 9135.43727 8655.14341 0.0001121453
8929 9105.69798 8655.22963 0.0001119946
8838 9079.35497 8655.28159 0.0001131479
8722 9055.83925 8655.29963 0.0001146527
8658 9034.85496 8655.2841 0.0001155001
8872 9016.09156 8655.23536 0.0001127141
8826 8999.28857 8655.15378 0.0001133016
8729 8984.22752 8655.03975 0.0001145607
8737 8970.72393 8654.89368 0.0001144558
8744 8958.62764 8654.71596 0.000114364
8781 8947.7977 8654.50704 0.0001138822
8682 8938.1287 8654.26733 0.0001151807
8843 8929.5281 8653.99729 0.0001130839
8747 8921.91916 8653.69738 0.0001143249
8824 8915.23897 8653.36806 0.0001133274
8927 8909.43713 8653.0098 0.0001120197
8774 8904.47483 8652.62311 0.0001139732
8794 8900.32426 8652.20847 0.000113714
8833 8896.96822 8651.76641 0.0001132119
8938 8894.40025 8651.29742 0.0001118818
8862 8892.6251 8650.80205 0.0001128413
8961 8891.65937 8650.28082 0.0001115946
9027 8891.53311 8649.73429 0.0001107788
8947 8892.29184 8649.163 0.0001117693
9102 8893.99982 8648.56752 0.000109866
9040 8896.74351 8647.94841 0.0001106195
9116 8900.63913 8647.30625 0.0001096973
9050 8905.8426 8646.64163 0.0001104972
9130 8912.56283 8645.95513 0.0001095291
9029 8921.08381 8645.24735 0.0001107544
9281 8931.80347 8644.51889 0.0001077471
9330 8945.53514 8643.77037 0.0001071812
9248 8962.67445 8643.00239 0.0001081315
9358 8984.83924 8642.21558 0.0001068603
9515 9014.38963 8641.41057 0.0001050971
9653 9055.66391 8640.58797 0.0001035947
9617 9116.99409 8639.74843 0.0001039825
9953 9212.10447 8638.89258 0.0001004723
9922 9338.76712 8638.02108 0.0001007862
9913 9430.8085 8637.13455 0.0001008777
9885 9519.60346 8636.23366 0.0001011635
10017 9721.17866 8635.31905 0.0000998302
10276 10005.4822 8634.39138 0.0000973141
10522 10120.69502 8633.45131 0.000095039
10546 10189.52903 8632.4995 0.0000948227
10717 10504.94541 8631.53661 0.0000933098
10975 10923.82852 8630.56329 0.0000911162
11244 10998.27662 8629.58023 0.0000889364
11350 11118.43165 8628.58808 0.0000881057
11624 11653.45672 8627.5875 0.0000860288
12053 12105.28638 8626.57917 0.0000829668
12526 12121.0595 8625.56375 0.000079834
12718 12538.77155 8624.54191 0.0000786287
13142 13330.15229 8623.51432 0.0000760919
13690 13553.10333 8622.48164 0.000073046
14270 13897.81062 8621.44454 0.0000700771
14859 14903.68949 8620.40367 0.0000672993
15468 15425.48547 8619.35971 0.0000646496
16412 15993.95843 8618.31331 0.0000609311
17274 17290.29462 8617.26514 0.0000578905
18297 18100.67452 8616.21584 0.0000546538
19777 19435.59371 8615.16608 0.0000505638
21298 21090.85549 8614.1165 0.0000469528
23585 22866.88534 8613.06776 0.0000423998
26426 25282.77585 8612.02049 0.0000378415
28693 27826.60896 8610.97535 0.0000348517
29787 29642.92084 8609.93297 0.0000335717
26386 27709.72725 8608.89399 0.0000378989
20524 21770.65343 8607.85903 0.0000487234
15669 16745.16462 8606.82873 0.0000638203
12982 13843.33403 8605.8037 0.0000770297
11563 12211.38887 8604.78456 0.0000864827
10778 11236.26004 8603.77193 0.0000927817
10160 10613.55968 8602.76641 0.0000984252
9783 10192.76501 8601.7686 0.0001022182
9582 9895.04316 8600.77911 0.0001043623
9539 9676.414 8599.79852 0.0001048328
9247 9510.90424 8598.82742 0.0001081432
9169 9382.40848 8597.86638 0.0001090631
9190 9280.51648 8596.91598 0.0001088139
9029 9198.25723 8595.97678 0.0001107544
9010 9131.47036 8595.04935 0.0001109878
9073 9075.4464 8594.13424 0.0001102171
8886 9028.36368 8593.23198 0.0001125365
8924 8988.39557 8592.34313 0.0001120574
8842 8954.16955 8591.46821 0.0001130966
8821 8924.64199 8590.60775 0.0001133658
8793 8898.98734 8589.76226 0.0001137268
8858 8876.57573 8588.93226 0.0001128922
8765 8856.90932 8588.11823 0.0001140901
8775 8839.58632 8587.32068 0.00011396
8849 8824.29182 8586.54009 0.0001130072
8819 8810.76999 8585.77693 0.0001133916
8856 8798.82311 8585.03168 0.0001129179
8653 8788.29522 8584.3048 0.0001155669
8544 8779.07618 8583.59672 0.0001170411
8729 8771.09506 8582.90791 0.0001145607
8786 8764.33201 8582.23878 0.0001138174
8724 8758.82937 8581.58976 0.0001146262
8720 8754.73231 8580.96128 0.000114679
8776 8752.36348 8580.35373 0.0001139471
8646 8752.38655 8579.76751 0.0001156603
8605 8756.02075 8579.20301 0.0001162116
8632 8764.23856 8578.66061 0.0001158479
8646 8772.85648 8578.14067 0.0001156603
8648 8778.60614 8577.64355 0.0001156337
8799 8792.91385 8577.16961 0.0001136492
8823 8819.8981 8576.71919 0.0001133402
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