# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_at92-a_100k_2_unmrg
_database_code_depnum_ccdc_archive 'CCDC 2014576'
loop_
_audit_author_name
_audit_author_address
'Kershaw Cook L.J.'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
L.J.Kershaw-Cook@liverpool.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        'Pyrene 9,10-dicyanoanthracene'
_chemical_formula_moiety         '2(C8 H4 N), 2(C8 H5)'
_chemical_formula_sum            'C32 H18 N2'
_chemical_formula_weight         430.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H18 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3505(4)
_cell_length_b                   9.1897(6)
_cell_length_c                   17.0347(11)
_cell_angle_alpha                94.567(6)
_cell_angle_beta                 91.046(5)
_cell_angle_gamma                113.509(6)
_cell_volume                     1050.24(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4850
_cell_measurement_theta_min      2.3850
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3952
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.702
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   1.00    7.00    --  -20.00 -68.00   0.00  125
  2  ω   -110.00  15.00   1.00    7.00    --  -20.00 -68.00 120.00  125
  3  ω   -110.00  15.00   1.00    7.00    --  -20.00 -68.00 240.00  125
  4  ω   -110.00  15.00   1.00    7.00    --  -20.00 -30.00  90.00  125
  5  ω    -90.00  90.00   1.00    5.00    --    0.00   0.00   0.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 007HF rotating Mo anode equipped with Varimax confocal mirrors and an AFC12K goniometer and Saturn 724+ CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0956029000
_diffrn_orient_matrix_UB_12      -0.0503541000
_diffrn_orient_matrix_UB_13      0.0111059000
_diffrn_orient_matrix_UB_21      0.0441273000
_diffrn_orient_matrix_UB_22      -0.0339341000
_diffrn_orient_matrix_UB_23      0.0264443000
_diffrn_orient_matrix_UB_31      0.0044681000
_diffrn_orient_matrix_UB_32      0.0588380000
_diffrn_orient_matrix_UB_33      0.0304538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_diffrn_source_type              'Rigaku 007HF'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2482
_reflns_number_total             3952
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.052
_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)+(0.0864P)²+1.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2358
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger.

The original solution obtained through single componenet merged reflections
only converged to resuled in convergence to poor R- and weighted R-factors of
0.1082 and 0.3094 respectively. The TWINROTMAT |Fo| - |Fc| difference
routine in PLATON (Spek, 2003) identified a second component twinned by 
non-merohdry about the crystallographic a axis, related by the twin law
[1 0 0 -0.997 -1 0 -0.085 0 -1]. Implementation of PLATON generated the
necessary unmerged HKLF5 reflection file, and the reflection data of major
component 1 were refined using SHELXL to give a BASF of 0.129(3)after removal
of the (1,0,7) and (1,1,13) reflections due to associated errors of 
erroneously large magnitude. No disorder was present in the final model which
converged in absence of restraints to yield satisfactory R- and weighted 
R-factors of 0.0904 and 0.2359 respectively. All non-H atoms were refined
fully anisotropically with H-atoms placed in calculated positions and refined
using a riding model.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.871(3)
 0.129(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C32(H32), C29(H29), C22(H22), C23(H23), C17(H17), C18(H18), C30(H30),
 C8(H8), C31(H31), C7(H7), C10(H10), C6(H6), C16(H16), C15(H15), C2(H2),
 C14(H14), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N25 N 0.2201(6) 0.4030(4) 0.1424(2) 0.0333(9) Uani 1 1 d . . . . .
C28 C 0.3662(6) 0.3558(5) 0.5302(2) 0.0213(9) Uani 1 1 d . . . . .
C19 C 0.0138(6) 0.1470(5) -0.0284(2) 0.0192(9) Uani 1 1 d . . . . .
N34 N 0.2739(6) 0.0987(5) 0.3565(2) 0.0366(10) Uani 1 1 d . . . . .
C1 C 0.1432(6) 0.7634(5) 0.5878(2) 0.0246(10) Uani 1 1 d . . . . .
H1 H 0.177338 0.846359 0.629440 0.030 Uiso 1 1 calc R . . . .
C21 C 0.0618(5) -0.0023(5) 0.0800(2) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.3950(6) 0.5000(5) 0.6609(2) 0.0246(10) Uani 1 1 d . . . . .
H32 H 0.448884 0.594973 0.695664 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2331(6) 0.2152(5) 0.5606(2) 0.0257(10) Uani 1 1 d . . . . .
H29 H 0.177159 0.118134 0.527400 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1536(6) 0.2854(5) 0.1013(2) 0.0223(9) Uani 1 1 d . . . . .
C26 C 0.5518(6) 0.4986(5) 0.4197(2) 0.0203(9) Uani 1 1 d . . . . .
C27 C 0.4206(6) 0.3605(5) 0.4500(2) 0.0214(9) Uani 1 1 d . . . . .
C12 C -0.4722(6) -0.0067(5) 0.0396(2) 0.0238(9) Uani 1 1 d . . . . .
C22 C 0.1235(6) -0.0075(5) 0.1587(2) 0.0243(10) Uani 1 1 d . . . . .
H22 H 0.172807 0.087279 0.193729 0.029 Uiso 1 1 calc R . . . .
C4 C 0.0413(6) 0.5171(5) 0.4628(2) 0.0241(9) Uani 1 1 d . . . . .
C23 C 0.1127(6) -0.1469(5) 0.1846(2) 0.0254(10) Uani 1 1 d . . . . .
H23 H 0.156273 -0.148629 0.237239 0.030 Uiso 1 1 calc R . . . .
C17 C -0.0369(6) 0.2893(5) -0.1335(2) 0.0265(10) Uani 1 1 d . . . . .
H17 H -0.029591 0.385811 -0.152450 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1747(6) 0.6757(5) 0.4518(2) 0.0261(10) Uani 1 1 d . . . . .
C5 C -0.0079(6) 0.3954(5) 0.3995(2) 0.0256(10) Uani 1 1 d . . . . .
C20 C 0.0737(6) 0.1400(5) 0.0503(2) 0.0224(9) Uani 1 1 d . . . . .
C18 C 0.0260(6) 0.2909(5) -0.0572(2) 0.0237(9) Uani 1 1 d . . . . .
H18 H 0.077487 0.387748 -0.023738 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1859(6) 0.2193(5) 0.6370(2) 0.0277(10) Uani 1 1 d . . . . .
H30 H 0.096754 0.124955 0.657251 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3384(6) 0.2141(5) 0.3991(2) 0.0247(10) Uani 1 1 d . . . . .
C8 C 0.2557(6) 0.7087(6) 0.3779(2) 0.0298(11) Uani 1 1 d . . . . .
H8 H 0.343595 0.814372 0.369847 0.036 Uiso 1 1 calc R . . . .
C31 C 0.2687(6) 0.3639(5) 0.6871(3) 0.0284(10) Uani 1 1 d . . . . .
H31 H 0.233753 0.364284 0.740552 0.034 Uiso 1 1 calc R . . . .
C13 C -0.4014(6) 0.1278(5) 0.0958(3) 0.0287(10) Uani 1 1 d . . . . .
C7 C 0.2091(6) 0.5899(6) 0.3169(3) 0.0302(11) Uani 1 1 d . . . . .
H7 H 0.266505 0.614189 0.267556 0.036 Uiso 1 1 calc R . . . .
C10 C -0.5624(6) -0.2924(5) 0.0027(3) 0.0300(11) Uani 1 1 d . . . . .
H10 H -0.574361 -0.393679 0.016796 0.036 Uiso 1 1 calc R . . . .
C11 C -0.4903(6) -0.1586(5) 0.0616(3) 0.0282(10) Uani 1 1 d . . . . .
C6 C 0.0785(7) 0.4342(6) 0.3270(3) 0.0315(11) Uani 1 1 d . . . . .
H6 H 0.047617 0.353581 0.284300 0.038 Uiso 1 1 calc R . . . .
C16 C -0.4374(6) -0.1713(6) 0.1396(3) 0.0329(11) Uani 1 1 d . . . . .
H16 H -0.448297 -0.271497 0.154930 0.040 Uiso 1 1 calc R . . . .
C15 C -0.3697(6) -0.0392(6) 0.1942(3) 0.0343(12) Uani 1 1 d . . . . .
H15 H -0.336095 -0.050024 0.246894 0.041 Uiso 1 1 calc R . . . .
C2 C 0.2227(7) 0.7958(5) 0.5163(3) 0.0305(11) Uani 1 1 d . . . . .
H2 H 0.312616 0.901353 0.509235 0.037 Uiso 1 1 calc R . . . .
C14 C -0.3501(6) 0.1080(6) 0.1736(3) 0.0326(11) Uani 1 1 d . . . . .
H14 H -0.301426 0.197427 0.211961 0.039 Uiso 1 1 calc R . . . .
C9 C -0.6140(6) -0.2786(5) -0.0724(3) 0.0303(11) Uani 1 1 d . . . . .
H9 H -0.660705 -0.369711 -0.109792 0.036 Uiso 1 1 calc R . . . .


_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
N25 C24 1.159(5) . ?
C28 C29 1.419(6) . ?
C28 C26 1.428(5) 2_666 ?
C28 C27 1.428(6) . ?
C19 C21 1.433(5) 2 ?
C19 C20 1.419(5) . ?
C19 C18 1.416(6) . ?
N34 C33 1.158(5) . ?
C1 C5 1.438(6) 2_566 ?
C1 C2 1.363(6) . ?
C21 C22 1.418(5) . ?
C21 C20 1.411(6) . ?
C32 C26 1.434(6) 2_666 ?
C32 C31 1.343(6) . ?
C29 C30 1.355(6) . ?
C24 C20 1.433(6) . ?
C26 C27 1.398(6) . ?
C27 C33 1.440(6) . ?
C12 C12 1.432(8) 2_455 ?
C12 C13 1.413(6) . ?
C12 C11 1.429(6) . ?
C22 C23 1.361(6) . ?
C4 C4 1.418(8) 2_566 ?
C4 C3 1.425(6) . ?
C4 C5 1.420(6) . ?
C23 C17 1.414(6) 2 ?
C17 C18 1.368(6) . ?
C3 C8 1.407(6) . ?
C3 C2 1.425(6) . ?
C5 C6 1.406(6) . ?
C30 C31 1.421(6) . ?
C8 C7 1.377(6) . ?
C13 C14 1.415(6) . ?
C13 C9 1.435(6) 2_455 ?
C7 C6 1.396(6) . ?
C10 C11 1.435(6) . ?
C10 C9 1.358(6) . ?
C11 C16 1.405(6) . ?
C16 C15 1.382(6) . ?
C15 C14 1.377(7) . ?

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
C29 C28 C26 119.6(4) . 2_666 ?
C29 C28 C27 122.9(4) . . ?
C26 C28 C27 117.5(4) 2_666 . ?
C20 C19 C21 118.2(4) . 2 ?
C18 C19 C21 119.5(4) . 2 ?
C18 C19 C20 122.3(4) . . ?
C2 C1 C5 120.4(4) . 2_566 ?
C22 C21 C19 118.8(4) . 2 ?
C20 C21 C19 118.8(4) . 2 ?
C20 C21 C22 122.5(4) . . ?
C31 C32 C26 119.8(4) . 2_666 ?
C30 C29 C28 119.9(4) . . ?
N25 C24 C20 179.3(5) . . ?
C28 C26 C32 118.5(4) 2_666 2_666 ?
C27 C26 C28 119.3(4) . 2_666 ?
C27 C26 C32 122.2(4) . 2_666 ?
C28 C27 C33 117.8(4) . . ?
C26 C27 C28 123.3(4) . . ?
C26 C27 C33 119.0(4) . . ?
C13 C12 C12 120.7(5) . 2_455 ?
C13 C12 C11 120.1(4) . . ?
C11 C12 C12 119.2(5) . 2_455 ?
C23 C22 C21 120.6(4) . . ?
C4 C4 C3 119.4(5) 2_566 . ?
C4 C4 C5 120.7(5) 2_566 . ?
C5 C4 C3 119.9(4) . . ?
C22 C23 C17 120.3(4) . 2 ?
C18 C17 C23 121.4(4) . 2 ?
C4 C3 C2 119.0(4) . . ?
C8 C3 C4 119.0(4) . . ?
C8 C3 C2 122.0(4) . . ?
C4 C5 C1 118.7(4) . 2_566 ?
C6 C5 C1 122.4(4) . 2_566 ?
C6 C5 C4 118.9(4) . . ?
C19 C20 C24 118.2(4) . . ?
C21 C20 C19 123.0(4) . . ?
C21 C20 C24 118.8(4) . . ?
C17 C18 C19 119.5(4) . . ?
C29 C30 C31 120.5(4) . . ?
N34 C33 C27 178.3(5) . . ?
C7 C8 C3 120.8(4) . . ?
C32 C31 C30 121.7(4) . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 C9 119.0(4) . 2_455 ?
C14 C13 C9 122.5(4) . 2_455 ?
C8 C7 C6 120.7(4) . . ?
C9 C10 C11 122.0(4) . . ?
C12 C11 C10 118.5(4) . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 C10 122.7(4) . . ?
C7 C6 C5 120.7(4) . . ?
C15 C16 C11 120.5(4) . . ?
C14 C15 C16 121.1(4) . . ?
C1 C2 C3 121.8(4) . . ?
C15 C14 C13 120.8(4) . . ?
C10 C9 C13 120.6(4) . 2_455 ?

_olex2_submission_original_sample_id AT92A
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.850
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.871(3)
2 0.129(3)

####################################################################### 
# 
# 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_at149_100k_1
_database_code_depnum_ccdc_archive 'CCDC 2014577'
loop_
_audit_author_name
_audit_author_address
'Kershaw Cook L.J.'
;University of Liverpool
United Kingdom
;

_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_publcif_datablock.id            {78f95e1f-a1a6-4e9c-b380-906c6762f42e}
# publcif _publ_body_element loop end
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
L.J.Kershaw-Cook@liverpool.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        'bis-(6H-Benzo[c]chromen-6-one) pyrene'
_chemical_formula_moiety         '2(C13 H8 O2), 2(C8 H5)'
_chemical_formula_sum            'C42 H26 O4'
_chemical_formula_weight         594.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H26 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2950(5)
_cell_length_b                   16.3146(11)
_cell_length_c                   21.1379(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.514(7)
_cell_angle_gamma                90
_cell_volume                     2859.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5390
_cell_measurement_theta_min      1.8600
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00   0.00  125
  2  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 120.00  125
  3  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 240.00  125
  4  ω   -110.00  15.00   1.00    5.00    --  -20.00 -30.00  90.00  125
  5  ω   -110.00  15.00   1.00    5.00    --  -20.00 -30.00 270.00  125
  6  ω    -90.00  90.00   1.00    3.00    --    0.00   0.00   0.00  180
  7  ω    -90.00  90.00   1.00    3.00    --    0.00   0.00 180.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 007HF rotating Mo anode equipped with Varimax confocal mirrors and an AFC12K goniometer and Saturn 724+ CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063195000
_diffrn_orient_matrix_UB_12      0.0109852000
_diffrn_orient_matrix_UB_13      0.0322827000
_diffrn_orient_matrix_UB_21      -0.0751261000
_diffrn_orient_matrix_UB_22      0.0192515000
_diffrn_orient_matrix_UB_23      -0.0069234000
_diffrn_orient_matrix_UB_31      -0.0405596000
_diffrn_orient_matrix_UB_32      -0.0373959000
_diffrn_orient_matrix_UB_33      0.0059251000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_diffrn_source_type              'Rigaku 007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4739
_reflns_number_total             6525
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         1.529
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1143
_refine_ls_restrained_S_all      1.079
_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)+(0.1546P)²+7.1358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3074
_refine_ls_wR_factor_ref         0.3306
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger.

The original merged solution achieved convergence only in the presence of distance
and FLAT restraints about the molecular unit comprising C31-C38 associated with
unsatisfactory R- and weighted R-factors and several residual electron density peaks
in the difference fourier map exceeding 1.0 e/A^3 in chemically non-sensible positions.
The TWINROTMAT |Fo| - |Fc| difference routine was used to establish the prescence of 
two-fold non-merohdral twinning as defined by the twin law [-1 0 0 0 -1 0 0.135 0 1].
Implementation of PLATON (Spek, 2003) generated the HKLF5 file required to refine the unmerged
reflection data of major component 1 using SHELXL yielding a final BASF of 0.176(6).
Two residual electron density peaks of 1.53 and 1.14 e/A^3 reside at coordinates situated
less than 1.59 A from C atoms about the C31-C38 unit. Attempts to isolate a potential
third twin component were unsuccessful. The residual electron density may result from a minor disordered
local loss of symmetry about the C31-C38 pyrene site, however endeavours to model this
site over two positions with the use of restraints ultimately did not lead to
satisfactory convergence. The final refinement converged to an R-factor of 0.1143 with
no restraints applied to the model. All non-H atoms were refined fully anisotropically
with H-atoms placed in calculated positions and refined using a riding model.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.824(6)
 0.176(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C21(H21), C18(H18), C9(H9), C3(H3), C20(H20), C26(H26),
 C4(H4), C25(H25), C27(H27), C5(H5), C11(H11), C19(H19), C10(H10), C12(H12),
 C39(H39), C40(H40), C42(H42), C32(H32), C36(H36), C44(H44), C43(H43), C35(H35),
  C38(H38), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 1.0028(4) 0.70247(19) 0.32523(14) 0.0338(7) Uani 1 1 d . . . . .
O16 O 0.4880(4) 0.69064(18) 0.17672(14) 0.0317(7) Uani 1 1 d . . . . .
O15 O 0.9228(4) 0.6496(2) 0.41447(16) 0.0469(9) Uani 1 1 d . . . . .
O30 O 0.4015(5) 0.6287(2) 0.09074(16) 0.0494(9) Uani 1 1 d . . . . .
C23 C 0.3232(4) 0.5780(2) 0.25443(18) 0.0222(8) Uani 1 1 d . . . . .
C22 C 0.4190(4) 0.6446(2) 0.28226(18) 0.0196(8) Uani 1 1 d . . . . .
C7 C 0.9195(5) 0.6487(2) 0.22125(19) 0.0234(8) Uani 1 1 d . . . . .
C8 C 0.8289(5) 0.5833(2) 0.25238(18) 0.0236(8) Uani 1 1 d . . . . .
C29 C 0.3979(5) 0.6280(3) 0.14831(18) 0.0287(9) Uani 1 1 d . . . . .
C17 C 0.4982(5) 0.6987(2) 0.24210(18) 0.0237(8) Uani 1 1 d . . . . .
C24 C 0.2410(5) 0.5196(2) 0.29101(19) 0.0233(8) Uani 1 1 d . . . . .
H24 H 0.247046 0.522391 0.335906 0.028 Uiso 1 1 calc R . . . .
C6 C 0.9314(5) 0.6575(2) 0.15561(19) 0.0262(9) Uani 1 1 d . . . . .
H6 H 0.874919 0.620612 0.128191 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4406(5) 0.6580(2) 0.34783(19) 0.0253(8) Uani 1 1 d . . . . .
H21 H 0.388189 0.622948 0.376715 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5928(5) 0.7638(2) 0.2649(2) 0.0277(9) Uani 1 1 d . . . . .
H18 H 0.642470 0.800564 0.236446 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8283(5) 0.5822(3) 0.3189(2) 0.0284(9) Uani 1 1 d . . . . .
C2 C 1.0053(5) 0.7052(2) 0.25985(19) 0.0261(9) Uani 1 1 d . . . . .
C9 C 0.7433(5) 0.5227(2) 0.2189(2) 0.0273(9) Uani 1 1 d . . . . .
H9 H 0.743385 0.522282 0.173962 0.033 Uiso 1 1 calc R . . . .
C46 C 0.0635(5) 0.9782(3) 0.48546(18) 0.0303(9) Uani 1 1 d . . . . .
C28 C 0.3127(5) 0.5713(2) 0.18849(19) 0.0244(8) Uani 1 1 d . . . . .
C3 C 1.0981(5) 0.7671(2) 0.2347(2) 0.0299(9) Uani 1 1 d . . . . .
H3 H 1.154910 0.804306 0.261725 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5370(5) 0.7214(2) 0.3711(2) 0.0282(9) Uani 1 1 d . . . . .
H20 H 0.551216 0.729017 0.415424 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1407(5) 0.4528(3) 0.1959(2) 0.0309(10) Uani 1 1 d . . . . .
H26 H 0.077977 0.410627 0.176428 0.037 Uiso 1 1 calc R . . . .
C4 C 1.1071(5) 0.7741(2) 0.1695(2) 0.0314(10) Uani 1 1 d . . . . .
H4 H 1.170070 0.816411 0.151634 0.038 Uiso 1 1 calc R . . . .
C25 C 0.1515(5) 0.4584(3) 0.2613(2) 0.0290(9) Uani 1 1 d . . . . .
H25 H 0.096464 0.419520 0.286252 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2209(5) 0.5084(3) 0.1590(2) 0.0305(9) Uani 1 1 d . . . . .
H27 H 0.214554 0.504509 0.114213 0.037 Uiso 1 1 calc R . . . .
C41 C 0.0410(6) 0.8957(3) 0.46421(19) 0.0363(11) Uani 1 1 d . . . . .
C5 C 1.0243(5) 0.7192(3) 0.1301(2) 0.0289(9) Uani 1 1 d . . . . .
H5 H 1.031409 0.724050 0.085524 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6571(6) 0.4628(3) 0.3172(2) 0.0365(11) Uani 1 1 d . . . . .
H11 H 0.598161 0.422087 0.338933 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6124(5) 0.7736(3) 0.3293(2) 0.0301(9) Uani 1 1 d . . . . .
H19 H 0.678513 0.816728 0.345370 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6574(5) 0.4628(3) 0.2512(2) 0.0323(10) Uani 1 1 d . . . . .
H10 H 0.599109 0.421938 0.228165 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9173(5) 0.6436(3) 0.3568(2) 0.0341(10) Uani 1 1 d . . . . .
C12 C 0.7420(5) 0.5215(3) 0.3510(2) 0.0341(10) Uani 1 1 d . . . . .
H12 H 0.742190 0.521057 0.395917 0.041 Uiso 1 1 calc R . . . .
C45 C 0.2150(6) 1.0185(3) 0.4770(2) 0.0361(11) Uani 1 1 d . . . . .
C39 C -0.2331(7) 0.8985(3) 0.5010(2) 0.0414(12) Uani 1 1 d . . . . .
H39 H -0.333493 0.871641 0.506130 0.050 Uiso 1 1 calc R . . . .
C34 C 0.4674(7) 0.4644(3) 0.4864(2) 0.0407(12) Uani 1 1 d . . . A 1
C40 C -0.1133(7) 0.8578(3) 0.4735(2) 0.0417(12) Uani 1 1 d . . . . .
H40 H -0.130451 0.802946 0.459994 0.050 Uiso 1 1 calc R . . . .
C42 C 0.1686(7) 0.8553(3) 0.4350(2) 0.0448(13) Uani 1 1 d . . . . .
H42 H 0.154813 0.800474 0.420591 0.054 Uiso 1 1 calc R . . . .
C32 C 0.2612(7) 0.3781(3) 0.4374(2) 0.0455(13) Uani 1 1 d . . . A 1
H32 H 0.153011 0.371542 0.422359 0.055 Uiso 1 1 calc R . . A 1
C36 C 0.2576(7) 0.5977(3) 0.4957(2) 0.0438(12) Uani 1 1 d . . . A 1
H36 H 0.182876 0.641629 0.498132 0.053 Uiso 1 1 calc R . . A .
C44 C 0.3384(6) 0.9751(4) 0.4471(2) 0.0459(13) Uani 1 1 d . . . . .
H44 H 0.439508 1.000625 0.440544 0.055 Uiso 1 1 calc R . . . .
C37 C 0.4208(7) 0.6091(4) 0.5193(2) 0.0460(13) Uani 1 1 d . . . A 1
C43 C 0.3118(8) 0.8940(4) 0.4271(2) 0.0527(15) Uani 1 1 d . . . . .
H43 H 0.396546 0.865387 0.407349 0.063 Uiso 1 1 calc R . . . .
C35 C 0.2067(9) 0.5216(4) 0.4689(2) 0.0605(18) Uani 1 1 d . . . A 1
H35 H 0.098400 0.516355 0.453700 0.073 Uiso 1 1 calc R . . A 1
C33 C 0.3093(7) 0.4549(4) 0.4642(3) 0.0529(14) Uani 1 1 d . . . A 1
C38 C 0.4713(8) 0.6780(4) 0.5442(3) 0.0549(15) Uani 1 1 d . . . A 1
H38 H 0.399676 0.723191 0.547104 0.066 Uiso 1 1 calc R . . A 1
C31 C 0.3639(8) 0.3145(4) 0.4328(3) 0.0618(17) Uani 1 1 d . . . A 1
H31 H 0.327791 0.264464 0.414335 0.074 Uiso 1 1 calc R . . A 1


_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
O1 C2 1.383(5) . ?
O1 C14 1.377(6) . ?
O16 C29 1.393(5) . ?
O16 C17 1.389(5) . ?
O15 C14 1.223(5) . ?
O30 C29 1.218(5) . ?
C23 C22 1.460(5) . ?
C23 C24 1.414(5) . ?
C23 C28 1.398(5) . ?
C22 C17 1.400(5) . ?
C22 C21 1.410(5) . ?
C7 C8 1.470(6) . ?
C7 C6 1.401(6) . ?
C7 C2 1.411(5) . ?
C8 C13 1.406(6) . ?
C8 C9 1.398(6) . ?
C29 C28 1.452(6) . ?
C17 C18 1.399(6) . ?
C24 C25 1.384(6) . ?
C6 C5 1.385(6) . ?
C21 C20 1.389(6) . ?
C18 C19 1.376(6) . ?
C13 C14 1.469(6) . ?
C13 C12 1.406(6) . ?
C2 C3 1.385(6) . ?
C9 C10 1.399(6) . ?
C46 C46 1.424(9) 3_576 ?
C46 C41 1.429(6) . ?
C46 C45 1.433(7) . ?
C28 C27 1.412(6) . ?
C3 C4 1.387(6) . ?
C20 C19 1.388(6) . ?
C26 C25 1.387(6) . ?
C26 C27 1.378(6) . ?
C4 C5 1.391(6) . ?
C41 C40 1.439(8) . ?
C41 C42 1.405(7) . ?
C11 C10 1.395(7) . ?
C11 C12 1.377(7) . ?
C45 C39 1.438(7) 3_576 ?
C45 C44 1.408(7) . ?
C39 C40 1.340(8) . ?
C34 C34 1.398(9) 3_666 ?
C34 C37 1.523(8) 3_666 ?
C34 C33 1.389(8) . ?
C42 C43 1.360(9) . ?
C32 C33 1.428(8) . ?
C32 C31 1.348(9) . ?
C36 C37 1.442(8) . ?
C36 C35 1.424(8) . ?
C44 C43 1.404(8) . ?
C37 C38 1.306(8) . ?
C35 C33 1.387(9) . ?
C38 C31 1.444(9) 3_666 ?

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
C14 O1 C2 121.8(3) . . ?
C17 O16 C29 121.1(3) . . ?
C24 C23 C22 123.1(3) . . ?
C28 C23 C22 118.6(4) . . ?
C28 C23 C24 118.3(4) . . ?
C17 C22 C23 118.9(3) . . ?
C17 C22 C21 116.6(3) . . ?
C21 C22 C23 124.4(3) . . ?
C6 C7 C8 124.6(4) . . ?
C6 C7 C2 117.3(4) . . ?
C2 C7 C8 118.1(4) . . ?
C13 C8 C7 118.2(4) . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 C13 118.8(4) . . ?
O16 C29 C28 118.6(3) . . ?
O30 C29 O16 113.4(4) . . ?
O30 C29 C28 128.0(4) . . ?
O16 C17 C22 121.8(4) . . ?
O16 C17 C18 115.6(3) . . ?
C18 C17 C22 122.6(4) . . ?
C25 C24 C23 119.9(4) . . ?
C5 C6 C7 120.9(4) . . ?
C20 C21 C22 121.4(4) . . ?
C19 C18 C17 118.6(4) . . ?
C8 C13 C14 121.4(4) . . ?
C8 C13 C12 120.5(4) . . ?
C12 C13 C14 118.2(4) . . ?
O1 C2 C7 122.4(4) . . ?
O1 C2 C3 115.5(4) . . ?
C3 C2 C7 122.1(4) . . ?
C8 C9 C10 120.4(4) . . ?
C46 C46 C41 120.9(6) 3_576 . ?
C46 C46 C45 119.1(5) 3_576 . ?
C41 C46 C45 120.0(4) . . ?
C23 C28 C29 121.0(4) . . ?
C23 C28 C27 121.0(4) . . ?
C27 C28 C29 118.0(4) . . ?
C2 C3 C4 119.1(4) . . ?
C19 C20 C21 119.8(4) . . ?
C27 C26 C25 120.0(4) . . ?
C3 C4 C5 120.2(4) . . ?
C24 C25 C26 121.3(4) . . ?
C26 C27 C28 119.5(4) . . ?
C46 C41 C40 118.1(4) . . ?
C42 C41 C46 119.2(5) . . ?
C42 C41 C40 122.8(5) . . ?
C6 C5 C4 120.4(4) . . ?
C12 C11 C10 120.3(4) . . ?
C18 C19 C20 121.0(4) . . ?
C11 C10 C9 120.2(4) . . ?
O1 C14 C13 118.0(4) . . ?
O15 C14 O1 114.9(4) . . ?
O15 C14 C13 127.1(5) . . ?
C11 C12 C13 120.0(4) . . ?
C46 C45 C39 118.4(4) . 3_576 ?
C44 C45 C46 118.4(5) . . ?
C44 C45 C39 123.2(5) . 3_576 ?
C40 C39 C45 122.3(5) . 3_576 ?
C34 C34 C37 117.1(6) 3_666 3_666 ?
C33 C34 C34 125.7(7) . 3_666 ?
C33 C34 C37 117.2(5) . 3_666 ?
C39 C40 C41 121.2(5) . . ?
C43 C42 C41 120.4(5) . . ?
C31 C32 C33 122.2(6) . . ?
C35 C36 C37 121.0(5) . . ?
C43 C44 C45 119.9(5) . . ?
C36 C37 C34 116.1(5) . 3_666 ?
C38 C37 C34 121.4(5) . 3_666 ?
C38 C37 C36 122.6(6) . . ?
C42 C43 C44 122.1(5) . . ?
C33 C35 C36 122.4(7) . . ?
C34 C33 C32 118.9(6) . . ?
C35 C33 C34 117.6(6) . . ?
C35 C33 C32 123.5(6) . . ?
C37 C38 C31 120.0(6) . 3_666 ?
C32 C31 C38 120.3(6) . 3_666 ?

_olex2_submission_original_sample_id AT149_100K
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.857
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.824(6)
2 0.176(6)



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