# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_anna_me_14042017_2
_database_code_depnum_ccdc_archive 'CCDC 1544322'
_audit_update_record             
;
2017-04-15 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2017-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2,7-dimethyl-1,3,6,8-Tetraazapyrene
_chemical_formula_moiety         'C14 H10 N4'
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   3.8706(2)
_cell_length_b                   7.4727(4)
_cell_length_c                   18.9360(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.335(6)
_cell_angle_gamma                90
_cell_volume                     547.69(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3260
_cell_measurement_theta_min      5.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -2 0.0193
-3 0 -1 0.2691
0 -5 2 0.0214
2 0 2 0.2275
0 -1 78 0.0364
0 1 -65 0.0299

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystallized by slow evaporation method with CDCl3 as slovent'
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0237 4.7429 -1.8379 0.8248 -0.5439 0.0536
-2.5010 -0.3833 -0.6231 -0.0266 0.0037 -0.9996
-0.0280 -4.7517 1.7985 -0.8276 0.5418 -0.0556
2.4851 0.0971 1.7319 0.0109 0.1030 0.9946
0.1316 -1.3490 78.2514 2.3823 5.9002 0.3486
-0.0142 1.3522 -65.1442 -1.9429 -4.9323 -0.2498

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.631
_diffrn_reflns_theta_min         4.670
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    3.17    --  -41.60 -38.00   0.00   99
  2  ω    -33.00  66.00   1.00    3.17    --   41.60 -38.00 150.00   99
  3  ω     26.00  99.00   1.00    3.17    --   41.60-128.00 116.00   73
  4  ω     94.00 178.00   1.00   12.67    --  106.96 125.00-180.00   84
  5  ω     25.00 109.00   1.00   12.67    --  106.96 -95.00   0.00   84
  6  ω     25.00 160.00   1.00   12.67    --  106.96 -15.00   0.00  135
  7  ω   -118.00  -9.00   1.00    3.17    --  -41.60 -77.00-120.00  109
  8  ω    -70.00  32.00   1.00    3.17    --  -41.60  57.00 -30.00  102
  9  ω   -114.00 -13.00   1.00    3.17    --  -41.60 -57.00 120.00  101
 10  ω     54.00 117.00   1.00   12.67    --  106.96  15.00 150.00   63
 11  ω     94.00 178.00   1.00   12.67    --  106.96 125.00   0.00   84
 12  ω     87.00 126.00   1.00   12.67    --  106.96  45.00-150.00   39
 13  ω     87.00 119.00   1.00   12.67    --  106.96 -77.00-150.00   32
 14  ω   -118.00  -9.00   1.00    3.17    --  -41.85 -77.00 -30.00  109
 15  ω   -114.00 -62.00   1.00    3.17    --  -41.85-143.00 -52.00   52
 16  ω      9.00 118.00   1.00    3.17    --   41.85  77.00 150.00  109
 17  ω      9.00 118.00   1.00    3.17    --   41.85  77.00-120.00  109
 18  ω     23.00  98.00   1.00    3.17    --   41.85-125.00 150.00   75
 19  ω     94.00 178.00   1.00   12.67    --  106.96 125.00 -60.00   84
 20  ω     78.00 178.00   1.00   12.67    --  106.96  61.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264376000
_diffrn_orient_matrix_UB_12      0.1870967000
_diffrn_orient_matrix_UB_13      0.0337144000
_diffrn_orient_matrix_UB_21      -0.0067232000
_diffrn_orient_matrix_UB_22      -0.0859924000
_diffrn_orient_matrix_UB_23      0.0739296000
_diffrn_orient_matrix_UB_31      0.3970391000
_diffrn_orient_matrix_UB_32      0.0108655000
_diffrn_orient_matrix_UB_33      0.0039740000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                942
_reflns_number_total             1087
_reflns_odcompleteness_completeness 99.91
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+0.0866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_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:
 C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C12(H12C,H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
N4 N 0.2635(3) 0.16489(16) 0.57354(7) 0.0467(4) Uani 1 1 d . . . . .
N3 N 0.5278(3) 0.37899(17) 0.65199(6) 0.0475(4) Uani 1 1 d . . . . .
C11 C 0.4748(3) 0.44202(17) 0.52871(7) 0.0381(4) Uani 1 1 d . . . . .
C5 C 0.3159(3) 0.27455(18) 0.51854(7) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.5782(3) 0.48979(19) 0.59710(7) 0.0409(4) Uani 1 1 d . . . . .
C9 C 0.2106(4) 0.22554(19) 0.44818(8) 0.0464(4) Uani 1 1 d . . . . .
H9 H 0.1067 0.1150 0.4404 0.056 Uiso 1 1 calc R . . . .
C13 C 0.3696(4) 0.2227(2) 0.63701(8) 0.0478(4) Uani 1 1 d . . . . .
C8 C 0.2606(4) 0.3378(2) 0.39328(8) 0.0472(4) Uani 1 1 d . . . . .
H8 H 0.1895 0.3032 0.3483 0.057 Uiso 1 1 calc R . . . .
C12 C 0.3059(5) 0.1003(3) 0.69808(9) 0.0657(5) Uani 1 1 d . . . . .
H12C H 0.1670 0.0010 0.6828 0.098 Uiso 1 1 calc GR . . . .
H12A H 0.1873 0.1643 0.7346 0.098 Uiso 1 1 calc GR . . . .
H12B H 0.5227 0.0569 0.7161 0.098 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
N4 0.0469(7) 0.0408(7) 0.0524(7) -0.0008(5) 0.0002(5) -0.0072(5)
N3 0.0485(7) 0.0488(7) 0.0452(7) -0.0020(5) -0.0015(5) -0.0041(5)
C11 0.0332(7) 0.0358(7) 0.0453(8) -0.0058(6) -0.0003(5) -0.0014(5)
C5 0.0362(7) 0.0362(7) 0.0484(8) -0.0051(6) -0.0009(6) -0.0027(5)
C7 0.0368(7) 0.0408(7) 0.0450(8) -0.0059(6) -0.0011(5) -0.0013(5)
C9 0.0467(8) 0.0387(7) 0.0536(9) -0.0086(6) -0.0047(6) -0.0087(6)
C13 0.0445(8) 0.0475(8) 0.0515(9) 0.0000(6) 0.0001(6) -0.0042(6)
C8 0.0491(8) 0.0453(8) 0.0471(8) -0.0109(6) -0.0061(6) -0.0056(6)
C12 0.0727(11) 0.0667(11) 0.0576(10) 0.0115(9) -0.0025(8) -0.0163(9)

_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
N4 C5 1.3415(18) . ?
N4 C13 1.3395(19) . ?
N3 C7 1.3439(19) . ?
N3 C13 1.348(2) . ?
C11 C11 1.405(3) 3_666 ?
C11 C5 1.4072(19) . ?
C11 C7 1.3996(19) . ?
C5 C9 1.4385(19) . ?
C7 C8 1.4427(19) 3_666 ?
C9 H9 0.9300 . ?
C9 C8 1.351(2) . ?
C13 C12 1.496(2) . ?
C8 C7 1.4427(19) 3_666 ?
C8 H8 0.9300 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?

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
C13 N4 C5 116.91(13) . . ?
C7 N3 C13 116.02(13) . . ?
C11 C11 C5 120.35(15) 3_666 . ?
C7 C11 C11 121.24(15) . 3_666 ?
C7 C11 C5 118.41(13) . . ?
N4 C5 C11 120.33(13) . . ?
N4 C5 C9 121.35(13) . . ?
C11 C5 C9 118.32(13) . . ?
N3 C7 C11 121.10(13) . . ?
N3 C7 C8 121.14(13) . 3_666 ?
C11 C7 C8 117.76(13) . 3_666 ?
C5 C9 H9 119.5 . . ?
C8 C9 C5 120.92(13) . . ?
C8 C9 H9 119.5 . . ?
N4 C13 N3 127.22(14) . . ?
N4 C13 C12 116.44(14) . . ?
N3 C13 C12 116.34(14) . . ?
C7 C8 H8 119.3 3_666 . ?
C9 C8 C7 121.42(13) . 3_666 ?
C9 C8 H8 119.3 . . ?
C13 C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?

_iucr_refine_instructions_details 
;

    anna_me_14042017_2.res created by SHELXL-2014/7

TITL anna_me_14042017_2_a.res in P2(1)/n
REM Old TITL ANNA_ME_14042017_2 in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.241, Rweak 0.212, Alpha 0.020, Orientation as input
REM Formula found by SHELXT: C8 N
CELL 1.54184 3.8706 7.4727 18.936 90 90.335 90
ZERR 2 0.0002 0.0004 0.0012 0 0.006 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N
UNIT 28 20 8
 
L.S. 33 0 0
PLAN  20
BOND $H
list 4
fmap 2 53
acta
OMIT 3 4 13
REM <olex2.extras>
REM <HklSrc "%.\\ANNA_ME_14042017_2.hkl">
REM </olex2.extras>
 
WGHT    0.078600    0.086600
FVAR       1.13786
N4    3    0.263475    0.164895    0.573536    11.00000    0.04688    0.04083 =
         0.05237   -0.00083    0.00019   -0.00724
N3    3    0.527849    0.378991    0.651990    11.00000    0.04851    0.04884 =
         0.04516   -0.00203   -0.00151   -0.00413
C11   1    0.474816    0.442018    0.528706    11.00000    0.03323    0.03576 =
         0.04525   -0.00580   -0.00027   -0.00139
C5    1    0.315894    0.274545    0.518540    11.00000    0.03620    0.03624 =
         0.04838   -0.00512   -0.00086   -0.00268
C7    1    0.578178    0.489791    0.597104    11.00000    0.03678    0.04084 =
         0.04495   -0.00587   -0.00109   -0.00134
C9    1    0.210620    0.225537    0.448175    11.00000    0.04668    0.03873 =
         0.05359   -0.00861   -0.00472   -0.00872
AFIX  43
H9    2    0.106722    0.115018    0.440377    11.00000   -1.20000
AFIX   0
C13   1    0.369624    0.222707    0.637006    11.00000    0.04449    0.04751 =
         0.05151    0.00003    0.00010   -0.00421
C8    1    0.260563    0.337792    0.393279    11.00000    0.04910    0.04527 =
         0.04708   -0.01095   -0.00609   -0.00560
AFIX  43
H8    2    0.189474    0.303205    0.348309    11.00000   -1.20000
AFIX   0
C12   1    0.305937    0.100266    0.698084    11.00000    0.07268    0.06668 =
         0.05757    0.01148   -0.00247   -0.01627
AFIX 137
H12C  2    0.166977    0.001025    0.682763    11.00000   -1.50000
H12A  2    0.187307    0.164327    0.734591    11.00000   -1.50000
H12B  2    0.522666    0.056890    0.716084    11.00000   -1.50000
AFIX   0
HKLF 4
 
REM  anna_me_14042017_2_a.res in P2(1)/n
REM R1 =  0.0455 for     942 Fo > 4sig(Fo)  and  0.0518 for all    1087 data
REM     83 parameters refined using      0 restraints
 
END  
     
WGHT      0.0786      0.0866 

REM Highest difference peak  0.207,  deepest hole -0.227,  1-sigma level  0.062
Q1    1   0.0472  0.0873  0.7045  11.00000  0.05    0.21
Q2    1  -0.0345  0.1184  0.7140  11.00000  0.05    0.19
Q3    1   0.4136  0.1378  0.7435  11.00000  0.05    0.18
Q4    1   0.4186 -0.0435  0.6958  11.00000  0.05    0.18
Q5    1   0.0782  0.3484  0.7598  11.00000  0.05    0.15
Q6    1   0.4732  0.2464  0.2960  11.00000  0.05    0.15
Q7    1   0.8003  0.0374  0.6988  11.00000  0.05    0.14
Q8    1   0.6791  0.3799  0.6999  11.00000  0.05    0.14
Q9    1  -0.0973  0.0538  0.7544  11.00000  0.05    0.13
Q10   1  -0.0338  0.2353  0.7404  11.00000  0.05    0.13
Q11   1   0.7633  0.3750  0.6862  11.00000  0.05    0.13
Q12   1  -0.1513  0.2385  0.6972  11.00000  0.05    0.12
Q13   1   0.4156 -0.1602  0.6821  11.00000  0.05    0.12
Q14   1   0.7287  0.2388  0.7187  11.00000  0.05    0.12
Q15   1   0.6623 -0.1253  0.7048  11.00000  0.05    0.12
Q16   1   0.1091  0.2551  0.7857  11.00000  0.05    0.12
Q17   1   0.4527  0.3464  0.5200  11.00000  0.05    0.11
Q18   1   0.7671  0.5429  0.6022  11.00000  0.05    0.11
Q19   1   0.0852  0.3735  0.7016  11.00000  0.05    0.11
Q20   1   0.6975  0.3671  0.7370  11.00000  0.05    0.11

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0455 for 942 Fo > 4sig(Fo) and 0.0518 for all 5380 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.21, deepest hole -0.23
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0518
  REM R1_gt = 0.0455
  REM wR_ref = 0.1457
  REM GOOF = 1.139
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 5380
  REM Reflections_gt = 942
  REM Parameters = n/a
  REM Hole = -0.23
  REM Peak = 0.21
  REM Flack = n/a

  
;
_olex2_date_sample_data_collection 2017-04-14
_olex2_exptl_crystal_mounting_method 
'Mounted by acrylic glue on the glass stick'
_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 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.574
