# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fos17015
_database_code_depnum_ccdc_archive 'CCDC 2070707'
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
''
peter.baeuerle@uni-ulm.de
_chemical_name_common            ?
_chemical_name_systematic        'Dimethyl Dithienopyrrol'
_chemical_formula_moiety         'C16 H13 N S2'
_chemical_formula_sum            'C16 H13 N S2'
_chemical_formula_weight         283.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H13 N S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   14.1113(3)
_cell_length_b                   14.1996(3)
_cell_length_c                   6.88839(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1380.26(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      73.7890
_cell_measurement_theta_min      6.2140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_preparation       'n-Hexane solution'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.038
_diffrn_reflns_theta_min         6.234
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  20.00   1.00    1.00    --  -42.93  38.00 -90.00   65
  2  ω    -71.00  30.00   1.00    1.00    --  -42.93  57.00 150.00  101
  3  ω   -110.00 -71.00   1.00    1.00    --  -42.93 156.00 164.50   39
  4  ω     54.00  91.00   1.00    1.00    --  107.13  15.00-120.00   37
  5  ω     95.00 177.00   1.00    1.00    --  107.13  15.00-120.00   82
  6  ω    110.00 167.00   1.00    1.00    --  107.13 125.00-180.00   57
  7  ω     81.00 178.00   1.00    1.00    --  107.13  61.00 -90.00   97
  8  ω    148.00 174.00   1.00    1.00    --  107.13 125.00  30.00   26
  9  ω    122.00 148.00   1.00    1.00    --  107.13  61.00 120.00   26
 10  ω     98.00 125.00   1.00    1.00    --  107.13 125.00  30.00   27
 11  ω     88.00 147.00   1.00    1.00    --  107.13  45.00   0.00   59
 12  ω     49.00 126.00   1.00    1.00    --  107.13 -61.00 150.00   77
 13  ω     34.00 113.00   1.00    1.00    --  107.13-125.00  60.00   79
 14  ω     34.00 114.00   1.00    1.00    --  107.13-125.00   0.00   80
 15  ω     30.00  55.00   1.00    1.00    --  107.13 -95.00-180.00   25
 16  ω     78.00 104.00   1.00    1.00    --  107.13 -95.00-180.00   26
 17  ω     25.00 102.00   1.00    1.00    --  107.13 -95.00 120.00   77
 18  ω   -108.00 -24.00   1.00    1.00    --  -42.93 -57.00   0.00   84
 19  ω   -124.00 -94.00   1.00    1.00    --  -42.93 -99.00 150.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1055852000
_diffrn_orient_matrix_UB_12      -0.0125210000
_diffrn_orient_matrix_UB_13      -0.0513817000
_diffrn_orient_matrix_UB_21      0.0252186000
_diffrn_orient_matrix_UB_22      -0.0010060000
_diffrn_orient_matrix_UB_23      0.2177204000
_diffrn_orient_matrix_UB_31      -0.0124993000
_diffrn_orient_matrix_UB_32      -0.1076205000
_diffrn_orient_matrix_UB_33      0.0038659000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          None
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1299
_reflns_number_total             1462
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+0.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          None
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.98722(3) 0.39640(3) 0.13958(6) 0.03679(18) Uani 1 1 d . . . . .
C1 C 0.76593(14) 0.250000 0.6364(3) 0.0221(4) Uani 1 2 d S T P . .
C2 C 0.93596(10) 0.29995(11) 0.2500(2) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.83622(12) 0.250000 0.4865(2) 0.0252(4) Uani 1 2 d S T P . .
C4 C 0.86738(11) 0.42822(11) 0.4220(2) 0.0311(4) Uani 1 1 d . . . . .
C5 C 0.72454(18) 0.250000 0.9719(3) 0.0417(6) Uani 1 2 d S T P . .
H5 H 0.742885 0.250000 1.101543 0.050 Uiso 1 2 calc RS T P . .
C6 C 0.79283(16) 0.250000 0.8274(3) 0.0354(5) Uani 1 2 d S T P . .
H6 H 0.856783 0.250000 0.860052 0.043 Uiso 1 2 calc RS T P . .
C7 C 0.87460(10) 0.32866(11) 0.3960(2) 0.0254(3) Uani 1 1 d . . . . .
C8 C 0.60385(17) 0.250000 0.7333(4) 0.0484(7) Uani 1 2 d S T P . .
H8 H 0.539880 0.250000 0.700789 0.058 Uiso 1 2 calc RS T P . .
C9 C 0.92498(12) 0.47157(12) 0.2916(3) 0.0377(4) Uani 1 1 d . . . . .
H9 H 0.930594 0.536731 0.284368 0.045 Uiso 1 1 calc R . . . .
C10 C 0.63027(17) 0.250000 0.9252(4) 0.0354(5) Uani 1 2 d S T P . .
H10 H 0.584556 0.250000 1.022410 0.043 Uiso 1 2 calc RS T P . .
C11 C 0.67147(17) 0.250000 0.5879(4) 0.0414(6) Uani 1 2 d S T P . .
H11 H 0.653121 0.250000 0.458198 0.050 Uiso 1 2 calc RS T P . .
C12 C 0.80706(14) 0.47760(12) 0.5693(3) 0.0444(5) Uani 1 1 d . . . . .
H12A H 0.741813 0.461123 0.549217 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.814608 0.544464 0.555601 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.826114 0.458857 0.697365 0.067 Uiso 1 1 calc GR . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0372(3) 0.0422(3) 0.0310(3) 0.00816(17) 0.00803(16) -0.00618(17)
C1 0.0234(10) 0.0223(9) 0.0206(9) 0.000 0.0028(8) 0.000
C2 0.0239(7) 0.0363(8) 0.0197(6) 0.0034(6) -0.0006(6) -0.0017(6)
N3 0.0284(9) 0.0250(9) 0.0221(8) 0.000 0.0046(7) 0.000
C4 0.0343(8) 0.0311(8) 0.0279(8) 0.0027(6) -0.0002(6) -0.0002(7)
C5 0.0408(13) 0.0640(17) 0.0202(11) 0.000 0.0038(10) 0.000
C6 0.0245(11) 0.0575(15) 0.0243(11) 0.000 -0.0012(9) 0.000
C7 0.0243(7) 0.0308(8) 0.0211(7) 0.0022(6) -0.0010(6) -0.0013(6)
C8 0.0210(11) 0.078(2) 0.0460(15) 0.000 0.0018(11) 0.000
C9 0.0444(9) 0.0312(8) 0.0374(9) 0.0073(7) 0.0026(8) -0.0033(7)
C10 0.0332(12) 0.0370(12) 0.0362(12) 0.000 0.0145(10) 0.000
C11 0.0282(12) 0.0688(17) 0.0272(12) 0.000 -0.0041(10) 0.000
C12 0.0581(11) 0.0289(8) 0.0461(10) -0.0004(8) 0.0137(9) 0.0036(8)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C2 1.7254(15) . ?
S1 C9 1.7341(18) . ?
C1 N3 1.432(2) . ?
C1 C6 1.370(3) . ?
C1 C11 1.374(3) . ?
C2 C2 1.418(3) 8_565 ?
C2 C7 1.389(2) . ?
N3 C7 1.3890(18) 8_565 ?
N3 C7 1.3890(18) . ?
C4 C7 1.429(2) . ?
C4 C9 1.359(2) . ?
C4 C12 1.498(2) . ?
C5 C6 1.385(3) . ?
C5 C10 1.369(4) . ?
C8 C10 1.373(4) . ?
C8 C11 1.383(3) . ?

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
C2 S1 C9 90.58(8) . . ?
C6 C1 N3 120.04(19) . . ?
C6 C1 C11 120.2(2) . . ?
C11 C1 N3 119.80(19) . . ?
C2 C2 S1 142.54(5) 8_565 . ?
C7 C2 S1 110.35(12) . . ?
C7 C2 C2 107.07(9) . 8_565 ?
C7 N3 C1 126.43(8) 8_565 . ?
C7 N3 C1 126.42(8) . . ?
C7 N3 C7 107.04(17) . 8_565 ?
C7 C4 C12 126.05(14) . . ?
C9 C4 C7 108.82(14) . . ?
C9 C4 C12 125.13(15) . . ?
C10 C5 C6 120.5(2) . . ?
C1 C6 C5 119.8(2) . . ?
C2 C7 N3 109.41(13) . . ?
C2 C7 C4 115.20(13) . . ?
N3 C7 C4 135.37(14) . . ?
C10 C8 C11 120.6(2) . . ?
C4 C9 S1 115.05(12) . . ?
C5 C10 C8 119.4(2) . . ?
C1 C11 C8 119.5(2) . . ?

_iucr_refine_instructions_details 
;
TITL FOS17015 in Pnma #62
    fos17015.res
    created by SHELXL-2016/6 at 11:57:23 on 16-Mar-2021
REM reset to Pnma #62
CELL 1.54184 14.11132 14.19957 6.88839 90 90 90
ZERR 4 0.00027 0.00026 0.00013 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H N S
UNIT 64 52 4 8

L.S. 10
PLAN  10
BOND
fmap 2
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\FOS17015.hkl">
REM </olex2.extras>

WGHT    0.045200    0.554500
EXTI    0.000590
FVAR       6.30434
S1    4    0.987223    0.396403    0.139583    11.00000    0.03716    0.04220 =
         0.03102    0.00816    0.00803   -0.00618
C1    1    0.765925    0.250000    0.636358    10.50000    0.02342    0.02228 =
         0.02061    0.00000    0.00279    0.00000
C2    1    0.935962    0.299948    0.249958    11.00000    0.02387    0.03632 =
         0.01974    0.00338   -0.00056   -0.00173
N3    3    0.836220    0.250000    0.486525    10.50000    0.02841    0.02499 =
         0.02214    0.00000    0.00456    0.00000
C4    1    0.867380    0.428224    0.422026    11.00000    0.03426    0.03114 =
         0.02786    0.00272   -0.00025   -0.00023
C5    1    0.724541    0.250000    0.971869    10.50000    0.04085    0.06401 =
         0.02020    0.00000    0.00384    0.00000
AFIX  43
H5    2    0.742885    0.250000    1.101543    10.50000   -1.20000
AFIX   0
C6    1    0.792834    0.250000    0.827406    10.50000    0.02447    0.05753 =
         0.02429    0.00000   -0.00121    0.00000
AFIX  43
H6    2    0.856783    0.250000    0.860052    10.50000   -1.20000
AFIX   0
C7    1    0.874598    0.328657    0.396023    11.00000    0.02427    0.03076 =
         0.02114    0.00219   -0.00100   -0.00135
C8    1    0.603847    0.250000    0.733285    10.50000    0.02104    0.07822 =
         0.04605    0.00000    0.00185    0.00000
AFIX  43
H8    2    0.539880    0.250000    0.700789    10.50000   -1.20000
AFIX   0
C9    1    0.924976    0.471568    0.291584    11.00000    0.04438    0.03120 =
         0.03744    0.00730    0.00260   -0.00334
AFIX  43
H9    2    0.930594    0.536731    0.284368    11.00000   -1.20000
AFIX   0
C10   1    0.630271    0.250000    0.925163    10.50000    0.03318    0.03702 =
         0.03615    0.00000    0.01450    0.00000
AFIX  43
H10   2    0.584556    0.250000    1.022410    10.50000   -1.20000
AFIX   0
C11   1    0.671466    0.250000    0.587872    10.50000    0.02818    0.06879 =
         0.02719    0.00000   -0.00407    0.00000
AFIX  43
H11   2    0.653121    0.250000    0.458198    10.50000   -1.20000
AFIX   0
C12   1    0.807060    0.477602    0.569279    11.00000    0.05815    0.02892 =
         0.04612   -0.00044    0.01369    0.00358
AFIX 137
H12A  2    0.741813    0.461123    0.549217    11.00000   -1.50000
H12B  2    0.814608    0.544464    0.555601    11.00000   -1.50000
H12C  2    0.826114    0.458857    0.697365    11.00000   -1.50000
AFIX   0
HKLF 4




REM  FOS17015 in Pnma #62
REM R1 =  0.0307 for    1299 Fo > 4sig(Fo)  and  0.0354 for all    1462 data
REM     99 parameters refined using      0 restraints

END  
     
WGHT      0.0453      0.5541 

REM Highest difference peak  0.276,  deepest hole -0.193,  1-sigma level  0.043
Q1    1   0.9000  0.3156  0.3191  11.00000  0.05    0.28
Q2    1   0.9459  0.2500  0.2320  10.50000  0.05    0.27
Q3    1   0.8760  0.3774  0.4308  11.00000  0.05    0.24
Q4    1   0.9640  0.3343  0.1948  11.00000  0.05    0.23
Q5    1   0.8515  0.3005  0.4524  11.00000  0.05    0.23
Q6    1   0.8006  0.2500  0.5541  10.50000  0.05    0.21
Q7    1   0.7193  0.2763  0.6141  11.00000  0.05    0.19
Q8    1   0.8794  0.4461  0.3132  11.00000  0.05    0.17
Q9    1   0.9026  0.4484  0.3692  11.00000  0.05    0.17
Q10   1   0.8419  0.4474  0.4938  11.00000  0.05    0.17

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0307 for 1299 Fo > 4sig(Fo) and 0.0354 for all 9697 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.28, deepest hole -0.19
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0354
  REM R1_gt = 0.0307
  REM wR_ref = 0.0898
  REM GOOF = 1.087
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 9697
  REM Reflections_gt = 1299
  REM Parameters = n/a
  REM Hole = -0.19
  REM Peak = 0.28
  REM Flack = n/a

  
;
_olex2_date_sample_data_collection 2017-05-16
_olex2_submission_original_sample_id Me-DTP
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.633
