# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_ACE_317K
_database_code_depnum_ccdc_archive 'CCDC 1867647'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
# was jala79_317k
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C12 H10'
_chemical_formula_sum            'C12 H10'
_chemical_formula_weight         154.213
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           ' P 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,z
4 x,-y,z+1/2

_symmetry_Int_Tables_number      26
_cell_length_a                   14.0080(8)
_cell_length_b                   8.2826(4)
_cell_length_c                   7.2443(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     840.51(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7774
_cell_measurement_temperature    317.5(1)
_cell_measurement_theta_max      38.0250
_cell_measurement_theta_min      3.6840
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             328.165
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1098
-1 0 0 0.1098
0 0 -1 0.3032
0 0 1 0.3032
0 1 0 0.1393
0 -1 0 0.1393

_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.22
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.9954
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21327
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.46
_diffrn_ambient_temperature      317.50(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -11.00   1.00   22.50    --  -41.46 -77.00 120.00  101
  2  ω   -125.00 -81.00   1.00   22.50    --  -41.46 178.00-180.00   44
  3  ω    -45.00 -10.00   1.00   22.50    --  -41.46 -81.00-101.99   35
  4  ω    -41.00 -10.00   1.00   22.50    --  -41.46 -81.00 -56.03   31
  5  ω   -118.00 -59.00   1.00   22.50    --  -41.46-178.00  90.00   59
  6  ω    -44.00 -16.00   1.00   22.50    --  -41.46 -57.00 150.00   28
  7  ω   -125.00 -55.00   1.00   22.50    --  -41.46 178.00 -90.00   70
  8  ω    -99.00 -11.00   1.00   22.50    --  -41.46 -77.00  30.00   88
  9  ω     13.00 114.00   1.00   22.50    --   42.24  77.00-120.00  101
 10  ω     11.00 107.00   1.00   22.50    --   42.24  19.00-120.00   96
 11  ω      9.00 118.00   1.00   22.50    --   42.24  19.00  30.00  109
 12  ω     12.00 100.00   1.00   22.50    --   42.24-133.00 178.00   88
 13  ω    -34.00  76.00   1.00   22.50    --   42.24 -19.00-150.00  110
 14  ω    -20.00  32.00   1.00   22.50    --   42.24 -57.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                2301
_reflns_number_total             2549
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1247
_refine_diff_density_min         -0.0792
_refine_diff_density_rms         0.0207
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -4(3)
_refine_ls_d_res_high            0.7101
_refine_ls_d_res_low             8.2826
_refine_ls_extinction_coef       0.0309
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1296
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.1296
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.0276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-05
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.58330(6) 0.28810(10) 0.74401(11) 0.04547(18) Uani 1.000000 1 . . .
C2 C 0.66978(7) 0.25173(12) 0.66751(14) 0.0556(2) Uani 1.000000 1 . . .
H2 H 0.7379(8) 0.2821(15) 0.733(2) 0.086(3) Uani 1.000000 1 . . .
C3 C 0.67193(8) 0.17087(13) 0.49554(15) 0.0603(3) Uani 1.000000 1 . . .
H3 H 0.7407(9) 0.1454(18) 0.437(2) 0.095(4) Uani 1.000000 1 . . .
C4 C 0.59065(8) 0.12784(12) 0.40249(15) 0.0575(2) Uani 1.000000 1 . . .
H4 H 0.5968(9) 0.0683(16) 0.2706(17) 0.090(4) Uani 1.000000 1 . . .
C5 C 0.5 0.16356(13) 0.47862(16) 0.0440(2) Uani 1.000000 2 S T P
C6 C 0.5 0.24345(12) 0.64901(14) 0.0383(2) Uani 1.000000 2 S T P
C7 C 0.55539(8) 0.37217(17) 0.92060(18) 0.0681(3) Uani 1.000000 1 . . .
H7a H 0.5842(11) 0.309(3) 1.0400(17) 0.121(6) Uani 1.000000 1 . . .
H7b H 0.5841(9) 0.496(2) 0.928(3) 0.140(7) Uani 1.000000 1 . . .
C8 C 0.91663(5) 0.54048(9) 0.58161(12) 0.04187(16) Uani 1.000000 1 . . .
C9 C 0.82998(6) 0.61665(12) 0.58084(16) 0.0549(2) Uani 1.000000 1 . . .
H9 H 0.7642(6) 0.5500(14) 0.580(2) 0.086(3) Uani 1.000000 1 . . .
C10 C 0.82755(7) 0.78744(13) 0.58048(18) 0.0625(2) Uani 1.000000 1 . . .
H10 H 0.7565(8) 0.8461(14) 0.579(2) 0.095(4) Uani 1.000000 1 . . .
C11 C 0.90919(7) 0.87935(12) 0.58105(18) 0.0613(2) Uani 1.000000 1 . . .
H11 H 0.9067(7) 1.0082(15) 0.585(3) 0.097(4) Uani 1.000000 1 . . .
C12 C 1.0 0.80381(13) 0.58117(19) 0.0482(2) Uani 1.000000 2 S T P
C13 C 1.0 0.63486(12) 0.58132(15) 0.03875(19) Uani 1.000000 2 S T P
C14 C 0.94454(6) 0.36468(9) 0.58147(16) 0.04758(17) Uani 1.000000 1 . . .
H14a H 0.9154(8) 0.3053(14) 0.461(2) 0.073(3) Uani 1.000000 1 . . .
H14b H 0.9178(7) 0.3064(14) 0.7033(19) 0.074(4) Uani 1.000000 1 . . .


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
C1 C2 1.3658(12) . ?
C1 C6 1.4043(10) 3_655 ?
C1 C7 1.5081(15) . ?
C2 H2 1.095(11) . ?
C2 C3 1.4148(14) . ?
C3 H3 1.074(12) . ?
C3 C4 1.3703(16) . ?
C4 H4 1.079(12) . ?
C4 C5 1.4157(11) 3_655 ?
C5 C6 1.4006(14) . ?
C7 C7 1.552(2) 3_655 ?
C7 H7a 1.089(15) . ?
C7 H7b 1.105(17) . ?
C8 C9 1.3680(11) . ?
C8 C13 1.4053(9) . ?
C8 C14 1.5076(11) . ?
C9 H9 1.074(10) . ?
C9 C10 1.4150(13) . ?
C10 H10 1.107(10) . ?
C10 C11 1.3739(14) . ?
C11 H11 1.068(12) . ?
C11 C12 1.4176(10) . ?
C12 C13 1.3993(14) . ?
C14 C14 1.5539(18) 3_755 ?
C14 H14a 1.083(12) . ?
C14 H14b 1.073(12) . ?

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
C6 C1 C2 118.69(9) 3_655 . ?
C7 C1 C2 132.53(8) . . ?
C7 C1 C6 108.78(8) . 3_655 ?
H2 C2 C1 123.1(8) . . ?
C3 C2 C1 118.72(10) . . ?
C3 C2 H2 118.2(8) . . ?
H3 C3 C2 117.3(8) . . ?
C4 C3 C2 122.59(10) . . ?
C4 C3 H3 120.1(8) . . ?
H4 C4 C3 119.3(7) . . ?
C5 C4 C3 119.95(10) 3_655 . ?
C5 C4 H4 120.8(7) 3_655 . ?
C4 C5 C4 127.53(13) . 3_655 ?
C6 C5 C4 116.24(6) . 3_655 ?
C6 C5 C4 116.24(6) . . ?
C1 C6 C1 112.39(10) . 3_655 ?
C5 C6 C1 123.80(5) . 3_655 ?
C5 C6 C1 123.80(5) . . ?
C7 C7 C1 105.03(4) 3_655 . ?
H7a C7 C1 110.8(10) . . ?
H7b C7 C1 112.3(10) . . ?
H7b C7 H7a 105.7(14) . . ?
C13 C8 C9 118.74(8) . . ?
C14 C8 C9 132.49(7) . . ?
C14 C8 C13 108.77(6) . . ?
H9 C9 C8 121.6(6) . . ?
C10 C9 C8 118.85(9) . . ?
C10 C9 H9 119.5(6) . . ?
H10 C10 C9 117.4(7) . . ?
C11 C10 C9 122.27(9) . . ?
C11 C10 H10 120.3(7) . . ?
H11 C11 C10 121.8(6) . . ?
C12 C11 C10 120.16(9) . . ?
C12 C11 H11 118.1(6) . . ?
C11 C12 C11 127.62(11) 3_755 . ?
C13 C12 C11 116.19(6) . 3_755 ?
C13 C12 C11 116.19(6) . . ?
C8 C13 C8 112.40(9) 3_755 . ?
C12 C13 C8 123.80(4) . 3_755 ?
C12 C13 C8 123.80(4) . . ?
C14 C14 C8 105.03(4) 3_755 . ?
H14a C14 C8 109.9(6) . . ?
H14b C14 C8 110.1(6) . . ?
H14b C14 H14a 109.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.13(11) . . . . ?
C1 C6 C1 C2 179.86(10) 3_655 . . . ?
C1 C6 C1 C7 -0.31(10) 3_655 . . . ?
C1 C6 C5 C4 179.97(9) 3_655 . . . ?
C1 C6 C5 C4 0.05(12) . 3_655 3_655 . ?
C1 C7 C7 C1 0.00(13) . . 3_655 3_655 ?
C2 C3 C4 C5 -0.30(11) . . . 3_655 ?
C3 C4 C5 C4 -179.78(12) . . 3_655 3_655 ?
C3 C4 C5 C6 0.21(12) . . 3_655 3_655 ?
C8 C9 C10 C11 -0.07(14) . . . . ?
C8 C13 C8 C9 179.81(11) . . 3_755 3_755 ?
C8 C13 C8 C14 0.20(10) . . 3_755 3_755 ?
C8 C13 C12 C11 -0.08(14) . . . . ?
C8 C13 C12 C11 179.94(12) . . . 3_755 ?
C8 C14 C14 C8 0.00(12) . . 3_755 3_755 ?
C9 C10 C11 C12 0.30(14) . . . . ?
C10 C11 C12 C11 179.75(16) . . . 3_755 ?
C10 C11 C12 C13 -0.22(16) . . . . ?


_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
;
_chemical_name_common            Acenaphthene
####################################################################### 
# 
# 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_ACE_200K
_database_code_depnum_ccdc_archive 'CCDC 1867648'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
# was jala79_200k
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C12 H10'
_chemical_formula_sum            'C12 H10'
_chemical_formula_weight         154.213
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           ' P 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,z
4 x,-y,z+1/2

_symmetry_Int_Tables_number      26
_cell_length_a                   13.8982(4)
_cell_length_b                   8.2537(3)
_cell_length_c                   7.1540(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     820.65(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11329
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      42.1170
_cell_measurement_theta_min      3.7390
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             328.165
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -10 0.2527
-1 -12 0 0.0541
-1 2 10 0.2459
1 12 -1 0.0757
3 0 -10 0.2487
20 0 0 0.0427
0 0 10 0.2283
-20 0 -1 0.0492

_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.109
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.9811
_diffrn_reflns_Laue_measured_fraction_max 0.9927
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34080
_diffrn_reflns_point_group_measured_fraction_full 0.9839
_diffrn_reflns_point_group_measured_fraction_max 0.9937
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.87
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9811
_diffrn_measured_fraction_theta_max 0.9927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -27.00   1.00   22.50    --  -41.46 129.00-104.00   70
  2  ω   -125.00 -57.00   1.00   22.50    --  -41.46-178.00 -30.00   68
  3  ω   -110.00 -15.00   1.00   22.50    --  -41.46 -62.00  48.16   95
  4  ω   -107.00 -12.00   1.00   22.50    --  -41.46 -77.00   0.00   95
  5  ω    -45.00 -10.00   1.00   22.50    --  -41.46 -82.00 175.74   35
  6  ω    -37.00  -9.00   1.00   22.50    --  -41.46 -84.00 110.77   28
  7  ω    -58.00  20.00   1.00   22.50    --  -41.46  57.00-120.00   78
  8  ω   -106.00 -57.00   1.00   22.50    --  -41.46-178.00 -90.00   49
  9  ω    -38.00  -9.00   1.00   22.50    --  -41.46 -84.00 -89.71   29
 10  ω    -27.00  71.00   1.00   22.50    --   41.93 -19.00  90.00   98
 11  ω     24.00 111.00   1.00   22.50    --   41.93  38.00-180.00   87
 12  ω     11.00 105.00   1.00   22.50    --   41.93  19.00 120.00   94
 13  ω     20.00 116.00   1.00   22.50    --   41.93  19.00 -90.00   96
 14  ω     12.00 103.00   1.00   22.50    --   41.93  77.00 -90.00   91
 15  ω     41.00  97.00   1.00   22.50    --   41.93-129.00-177.00   56
 16  ω     70.00 109.00   1.00   22.50    --   41.93 141.00  67.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                3667
_reflns_number_total             4070
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1294
_refine_diff_density_min         -0.1232
_refine_diff_density_rms         0.0286
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -2(3)
_refine_ls_d_res_high            0.6000
_refine_ls_d_res_low             7.0966
_refine_ls_goodness_of_fit_ref   1.1012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.1012
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+0.0309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
(F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021)
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-04_13-55-52
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C5 C 1.0 0.80331(8) 0.92097(12) 0.02598(12) Uani 1.000000 2 S T P
C12 C 0.5 0.83825(8) 0.52445(10) 0.02374(13) Uani 1.000000 2 S T P
C6 C 1.0 0.63334(8) 0.92074(10) 0.02116(10) Uani 1.000000 2 S T P
C13 C 0.5 0.75682(8) 0.35184(9) 0.02086(11) Uani 1.000000 2 S T P
C8 C 0.58428(4) 0.71115(6) 0.25606(7) 0.02455(9) Uani 1.000000 1 . . .
C1 C 0.91574(3) 0.53840(6) 0.92101(8) 0.02267(8) Uani 1.000000 1 . . .
C9 C 0.67183(4) 0.74815(7) 0.33368(8) 0.02931(11) Uani 1.000000 1 . . .
C10 C 0.67404(4) 0.83027(8) 0.50806(9) 0.03203(12) Uani 1.000000 1 . . .
C7 C 0.94379(4) 0.36145(6) 0.92124(9) 0.02558(9) Uani 1.000000 1 . . .
C11 C 0.59150(5) 0.87470(7) 0.60210(8) 0.03023(11) Uani 1.000000 1 . . .
C4 C 0.90849(4) 0.87996(7) 0.92148(10) 0.03249(11) Uani 1.000000 1 . . .
C2 C 0.82813(4) 0.61531(7) 0.92172(9) 0.02945(10) Uani 1.000000 1 . . .
C3 C 0.82586(4) 0.78730(8) 0.92232(11) 0.03310(10) Uani 1.000000 1 . . .
C14 C 0.55610(5) 0.62470(9) 0.07803(10) 0.03646(13) Uani 1.000000 1 . . .
H7a H 0.9158(6) 0.2996(10) 1.0435(14) 0.049(2) Uani 1.000000 1 . . .
H7b H 0.9174(6) 0.3002(9) 0.7965(12) 0.046(2) Uani 1.000000 1 . . .
H2 H 0.7609(5) 0.5488(9) 0.9201(15) 0.0499(19) Uani 1.000000 1 . . .
H9 H 0.7385(5) 0.7171(10) 0.2630(14) 0.050(2) Uani 1.000000 1 . . .
H3 H 0.7555(5) 0.8458(9) 0.9254(15) 0.051(2) Uani 1.000000 1 . . .
H4 H 0.9043(5) 1.0122(10) 0.9229(16) 0.055(2) Uani 1.000000 1 . . .
H11 H 0.5971(6) 0.9391(10) 0.7341(11) 0.049(2) Uani 1.000000 1 . . .
H14a H 0.5842(6) 0.4991(14) 0.0754(15) 0.069(3) Uani 1.000000 1 . . .
H10 H 0.7430(6) 0.8598(12) 0.5674(14) 0.059(3) Uani 1.000000 1 . . .
H14b H 0.5847(6) 0.6875(16) -0.0442(11) 0.066(3) Uani 1.000000 1 . . .


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
C5 C6 1.4028(9) . ?
C5 C4 1.4204(6) 3_755 ?
C5 C4 1.4204(6) . ?
C12 C13 1.4059(9) . ?
C12 C11 1.4200(7) . ?
C12 C11 1.4200(7) 3_655 ?
C6 C1 1.4090(6) . ?
C6 C1 1.4090(6) 3_755 ?
C13 C8 1.4084(6) . ?
C13 C8 1.4084(6) 3_655 ?
C8 C9 1.3720(7) . ?
C8 C14 1.5115(9) . ?
C1 C7 1.5116(7) . ?
C1 C2 1.3732(7) . ?
C9 C10 1.4201(8) . ?
C9 H9 1.087(8) . ?
C10 C11 1.3795(9) . ?
C10 H10 1.077(8) . ?
C7 C7 1.5625(10) 3_755 ?
C7 H7a 1.085(9) . ?
C7 H7b 1.089(8) . ?
C11 H11 1.086(8) . ?
C4 C3 1.3798(9) . ?
C4 H4 1.093(8) . ?
C2 C3 1.4199(8) . ?
C2 H2 1.084(7) . ?
C3 H3 1.090(7) . ?
C14 C14 1.5594(13) 3_655 ?
C14 H14a 1.108(11) . ?
C14 H14b 1.091(9) . ?

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
C4 C5 C6 116.45(3) . . ?
C4 C5 C6 116.45(3) 3_755 . ?
C4 C5 C4 127.10(7) 3_755 . ?
C11 C12 C13 116.42(4) . . ?
C11 C12 C13 116.42(4) 3_655 . ?
C11 C12 C11 127.17(7) 3_655 . ?
C1 C6 C5 123.79(3) . . ?
C1 C6 C5 123.79(3) 3_755 . ?
C1 C6 C1 112.42(6) 3_755 . ?
C8 C13 C12 123.73(3) . . ?
C8 C13 C12 123.73(3) 3_655 . ?
C8 C13 C8 112.54(6) 3_655 . ?
C9 C8 C13 118.76(5) . . ?
C14 C8 C13 108.71(5) . . ?
C14 C8 C9 132.52(5) . . ?
C7 C1 C6 108.85(4) . . ?
C2 C1 C6 118.68(5) . . ?
C2 C1 C7 132.47(5) . . ?
C10 C9 C8 118.75(5) . . ?
H9 C9 C8 121.1(5) . . ?
H9 C9 C10 120.2(5) . . ?
C11 C10 C9 122.50(6) . . ?
H10 C10 C9 118.3(5) . . ?
H10 C10 C11 119.2(5) . . ?
C7 C7 C1 104.94(3) 3_755 . ?
H7a C7 C1 111.3(5) . . ?
H7b C7 C1 111.1(4) . . ?
H7b C7 H7a 108.8(6) . . ?
C10 C11 C12 119.84(6) . . ?
H11 C11 C12 120.5(4) . . ?
H11 C11 C10 119.7(4) . . ?
C3 C4 C5 119.89(5) . . ?
H4 C4 C5 119.5(4) . . ?
H4 C4 C3 120.6(4) . . ?
C3 C2 C1 118.80(5) . . ?
H2 C2 C1 122.1(4) . . ?
H2 C2 C3 119.1(4) . . ?
C2 C3 C4 122.39(5) . . ?
H3 C3 C4 120.1(4) . . ?
H3 C3 C2 117.5(4) . . ?
C14 C14 C8 105.02(3) 3_655 . ?
H14a C14 C8 111.4(5) . . ?
H14b C14 C8 110.9(6) . . ?
H14b C14 H14a 107.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C6 C1 C7 -179.83(8) . . . . ?
C5 C6 C1 C7 179.83(8) . . 3_755 3_755 ?
C5 C6 C1 C2 -0.07(9) . . . . ?
C5 C6 C1 C2 0.07(9) . . 3_755 3_755 ?
C5 C4 C3 C2 -0.33(9) . . . . ?
C5 C4 C3 C2 -0.33(9) 3_755 . . . ?
C12 C13 C8 C9 -0.31(7) . . . . ?
C12 C13 C8 C9 0.31(7) . . 3_655 3_655 ?
C12 C13 C8 C14 179.24(7) . . . . ?
C12 C13 C8 C14 -179.24(7) . . 3_655 3_655 ?
C12 C11 C10 C9 0.02(7) . . . . ?
C12 C11 C10 C9 0.02(7) 3_655 . . . ?
C6 C1 C7 C7 0.04(5) . . . 3_755 ?
C6 C1 C7 C7 -0.04(5) . 3_755 3_755 . ?
C6 C1 C2 C3 -0.05(8) . . . . ?
C6 C1 C2 C3 -0.05(8) 3_755 . . . ?
C13 C8 C9 C10 0.35(7) . . . . ?
C13 C8 C9 C10 0.35(7) 3_655 . . . ?
C13 C8 C14 C14 -0.25(5) . 3_655 3_655 . ?
C13 C8 C14 C14 0.25(5) . . . 3_655 ?
C8 C9 C10 C11 -0.21(7) . . . . ?
C8 C14 C14 C8 0.00(7) . . 3_655 3_655 ?
C1 C7 C7 C1 -0.00(7) . . 3_755 3_755 ?
C1 C2 C3 C4 0.25(8) . . . . ?


_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
;
_chemical_name_common            Acenaphthene
####################################################################### 
# 
# 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_ACE_95K
_database_code_depnum_ccdc_archive 'CCDC 1867649'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
# was jala79_1_95_00
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_chemical_formula_moiety         'C12 H10'
_chemical_formula_sum            'C12 H10'
_chemical_formula_weight         154.213
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           ' P 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,z
4 x,-y,z+1/2

_symmetry_Int_Tables_number      26
_cell_length_a                   13.8073(7)
_cell_length_b                   8.2291(7)
_cell_length_c                   7.0858(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     805.10(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30530
_cell_measurement_temperature    95.0(2)
_cell_measurement_theta_max      62.5550
_cell_measurement_theta_min      3.7800
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.15e (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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             328.165
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0427
-1 -1 0 0.0427
-1 1 0 0.0643
0 0 -1 0.1892
5 -3 0 0.0581
5 1 0 0.0628
5 -1 -1 0.0939
1 0 5 0.2446
-4 5 2 0.0978
-5 1 2 0.1178

_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.085
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.9831
_diffrn_reflns_Laue_measured_fraction_max 0.9963
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            106572
_diffrn_reflns_point_group_measured_fraction_full 0.9868
_diffrn_reflns_point_group_measured_fraction_max 0.9727
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      95.0(2)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  21.00   1.00   12.50    --    0.00 -38.00 -90.00   92
  2  ω    -77.00  33.00   1.00   12.50    --    0.00 -19.00  90.00  110
  3  ω    -20.00  39.00   1.00   12.50    --    0.00 -99.00 -90.00   59
  4  ω    -77.00  33.00   1.00   12.50    --    0.00 -19.00-180.00  110
  5  ω    -71.00  30.00   1.00   12.50    --    0.00 -77.00-120.00  101
  6  ω    -77.00  33.00   1.00   12.50    --    0.00 -19.00   0.00  110
  7  ω    -20.00  39.00   1.00   12.50    --    0.00 -99.00   0.00   59
  8  ω     63.00 156.00   1.00   50.00    --   87.07  52.00-123.03   93
  9  ω     60.00 156.00   1.00   50.00    --   87.07  65.00-170.50   96
 10  ω     60.00 156.00   1.00   50.00    --   87.07  64.00 124.69   96
 11  ω     58.00 157.00   1.00   50.00    --   87.07  73.00 138.09   99
 12  ω     59.00 140.00   1.00   50.00    --   87.07  69.00 -76.78   81
 13  ω     61.00 100.00   1.00   50.00    --   87.07  60.00 -94.19   39
 14  ω     60.00  89.00   1.00   50.00    --   87.07  63.00-108.78   29
 15  ω     57.00  82.00   1.00   50.00    --   87.07  75.00  19.33   25
 16  ω     73.00 147.00   1.00   50.00    --   87.07 125.00  90.00   74
 17  ω     65.00 157.00   1.00   50.00    --   87.07  44.00  94.79   92
 18  ω     62.00 128.00   1.00   50.00    --   87.07  58.00 -45.22   66
 19  ω     57.00  83.00   1.00   50.00    --   87.07  77.00-120.00   26
 20  ω     62.00 131.00   1.00   50.00    --   87.07  57.00  60.00   69
 21  ω     62.00  88.00   1.00   50.00    --   87.07  57.00 -30.00   26
 22  ω     57.00  82.00   1.00   50.00    --   87.07  77.00-150.00   25
 23  ω     57.00  82.00   1.00   50.00    --   87.07  77.00  60.00   25
 24  ω     62.00  88.00   1.00   50.00    --   87.07  57.00-150.00   26
 25  ω     57.00  87.00   1.00   50.00    --   87.07  77.00   0.00   30
 26  ω     57.00  82.00   1.00   50.00    --   87.07  77.00 120.00   25
 27  ω     57.00  82.00   1.00   50.00    --   87.07  77.00 -60.00   25
 28  ω      8.00 102.00   1.00   50.00    --   87.07 -92.00  84.62   94
 29  ω      7.00 109.00   1.00   50.00    --   87.07 -92.00 174.61  102
 30  ω     64.00  89.00   1.00   50.00    --   87.07  49.00 -62.77   25
 31  ω     57.00  92.00   1.00   50.00    --   87.07  77.00 150.00   35
 32  ω     57.00  83.00   1.00   50.00    --   87.07  77.00 -30.00   26
 33  ω     99.00 127.00   1.00   50.00    --   87.07  77.00 150.00   28
 34  ω      9.00  54.00   1.00   50.00    --   87.07 -99.00 150.00   45
 35  ω     56.00 109.00   1.00   50.00    --   87.07 -92.00 -95.40   53
 36  ω     57.00  83.00   1.00   50.00    --   87.07  77.00-180.00   26
 37  ω     96.00 157.00   1.00   50.00    --   87.07  77.00-180.00   61
 38  ω     87.00 122.00   1.00   50.00    --   87.07  77.00  30.00   35
 39  ω     57.00  82.00   1.00   50.00    --   87.07  77.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.947
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                10765
_reflns_number_total             12162
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.1865
_refine_diff_density_min         -0.1884
_refine_diff_density_rms         0.0411
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -3(3)
_refine_ls_d_res_high            0.4100
_refine_ls_d_res_low             7.0689
_refine_ls_extinction_coef       0.0060
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1889
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         12162
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.1889
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+0.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0475
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-04_13-49-04
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.915116(13) 0.53733(2) 0.15958(3) 0.01088(2) Uani 1.000000 1 . . .
C2 C 0.826789(14) 0.61455(3) 0.16045(4) 0.01387(3) Uani 1.000000 1 . . .
H2 H 0.7596(3) 0.5479(6) 0.1589(9) 0.0302(12) Uani 1.000000 1 . . .
C3 C 0.824599(15) 0.78738(3) 0.16099(4) 0.01526(3) Uani 1.000000 1 . . .
H3 H 0.7540(4) 0.8459(6) 0.1645(9) 0.0307(13) Uani 1.000000 1 . . .
C4 C 0.907867(16) 0.88057(2) 0.16011(4) 0.01510(3) Uani 1.000000 1 . . .
H4 H 0.9031(3) 1.0130(7) 0.1608(11) 0.0326(12) Uani 1.000000 1 . . .
C5 C 1.0 0.80358(3) 0.15934(5) 0.01221(3) Uani 1.000000 2 S T P
C6 C 1.0 0.63258(3) 0.15922(5) 0.01028(3) Uani 1.000000 2 S T P
C7 C 0.943363(15) 0.35959(2) 0.15997(4) 0.01233(2) Uani 1.000000 1 . . .
H7A H 0.9143(4) 0.2991(6) 0.2829(9) 0.0266(13) Uani 1.000000 1 . . .
H7B H 0.9160(4) 0.2971(6) 0.0345(9) 0.0294(15) Uani 1.000000 1 . . .
C8 C 0.584838(15) 0.71054(2) 0.49312(3) 0.01159(3) Uani 1.000000 1 . . .
C9 C 0.673168(15) 0.74800(3) 0.57145(3) 0.01376(3) Uani 1.000000 1 . . .
H9 H 0.7404(4) 0.7170(7) 0.5026(9) 0.0291(13) Uani 1.000000 1 . . .
C10 C 0.675390(16) 0.83120(3) 0.74734(4) 0.01481(3) Uani 1.000000 1 . . .
H10 H 0.7448(4) 0.8601(7) 0.8069(9) 0.0343(15) Uani 1.000000 1 . . .
C11 C 0.592152(17) 0.87609(3) 0.84237(3) 0.01409(3) Uani 1.000000 1 . . .
H11 H 0.5975(4) 0.9393(7) 0.9752(7) 0.0297(14) Uani 1.000000 1 . . .
C12 C 0.5 0.83933(3) 0.76375(4) 0.01135(4) Uani 1.000000 2 S T P
C13 C 0.5 0.75696(3) 0.58976(4) 0.01025(3) Uani 1.000000 2 S T P
C14 C 0.556567(19) 0.62244(3) 0.31404(4) 0.01692(4) Uani 1.000000 1 . . .
H14A H 0.5844(4) 0.6837(9) 0.1882(8) 0.0407(17) Uani 1.000000 1 . . .
H14B H 0.5844(4) 0.4993(8) 0.3131(9) 0.0382(15) Uani 1.000000 1 . . .


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
C1 C2 1.3752(3) . ?
C1 C6 1.4100(2) . ?
C1 C7 1.5138(3) . ?
C2 H2 1.078(5) . ?
C2 C3 1.4225(3) . ?
C3 H3 1.088(5) . ?
C3 C4 1.3820(3) . ?
C4 H4 1.092(5) . ?
C4 C5 1.4212(2) . ?
C5 C6 1.4072(4) . ?
C7 C7 1.5640(4) 3_755 ?
C7 H7A 1.081(6) . ?
C7 H7B 1.094(6) . ?
C8 C9 1.3750(3) . ?
C8 C13 1.4096(3) . ?
C8 C14 1.5127(3) . ?
C9 H9 1.079(5) . ?
C9 C10 1.4223(4) . ?
C10 H10 1.073(5) . ?
C10 C11 1.3823(4) . ?
C11 H11 1.078(5) . ?
C11 C12 1.4215(3) . ?
C12 C13 1.4069(4) . ?
C14 C14 1.5621(5) 3_655 ?
C14 H14A 1.094(6) . ?
C14 H14B 1.084(6) . ?

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
C6 C1 C2 118.706(17) . . ?
C7 C1 C2 132.451(17) . . ?
C7 C1 C6 108.842(16) . . ?
H2 C2 C1 121.9(3) . . ?
C3 C2 C1 118.741(19) . . ?
C3 C2 H2 119.4(3) . . ?
H3 C3 C2 117.5(3) . . ?
C4 C3 C2 122.485(19) . . ?
C4 C3 H3 120.0(3) . . ?
H4 C4 C3 120.3(3) . . ?
C5 C4 C3 119.822(19) . . ?
C5 C4 H4 119.9(3) . . ?
C4 C5 C4 127.05(3) 3_755 . ?
C6 C5 C4 116.474(13) . . ?
C6 C5 C4 116.474(13) . 3_755 ?
C1 C6 C1 112.46(2) 3_755 . ?
C5 C6 C1 123.772(11) . . ?
C5 C6 C1 123.772(11) . 3_755 ?
C7 C7 C1 104.930(10) 3_755 . ?
H7A C7 C1 110.6(3) . . ?
H7B C7 C1 111.3(3) . . ?
H7B C7 H7A 108.0(4) . . ?
C13 C8 C9 118.70(2) . . ?
C14 C8 C9 132.45(2) . . ?
C14 C8 C13 108.842(19) . . ?
H9 C9 C8 121.8(3) . . ?
C10 C9 C8 118.74(2) . . ?
C10 C9 H9 119.4(3) . . ?
H10 C10 C9 118.1(3) . . ?
C11 C10 C9 122.52(2) . . ?
C11 C10 H10 119.4(3) . . ?
H11 C11 C10 119.8(3) . . ?
C12 C11 C10 119.76(2) . . ?
C12 C11 H11 120.4(3) . . ?
C11 C12 C11 127.03(3) 3_655 . ?
C13 C12 C11 116.483(15) . . ?
C13 C12 C11 116.483(15) . 3_655 ?
C8 C13 C8 112.40(3) 3_655 . ?
C12 C13 C8 123.797(13) . . ?
C12 C13 C8 123.797(13) . 3_655 ?
C14 C14 C8 104.955(11) 3_655 . ?
H14A C14 C8 111.8(4) . . ?
H14B C14 C8 111.2(3) . . ?
H14B C14 H14A 107.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.20(3) . . . . ?
C1 C6 C1 C2 -179.61(3) . . 3_755 3_755 ?
C1 C6 C1 C7 0.08(3) . . 3_755 3_755 ?
C1 C6 C5 C4 0.08(4) . . . . ?
C1 C6 C5 C4 179.62(3) . . . 3_755 ?
C1 C7 C7 C1 0.00(3) . . 3_755 3_755 ?
C2 C3 C4 C5 -0.24(4) . . . . ?
C3 C4 C5 C4 -179.39(4) . . . 3_755 ?
C3 C4 C5 C6 0.10(4) . . . . ?
C8 C9 C10 C11 -0.12(3) . . . . ?
C8 C13 C8 C9 179.94(2) . . 3_655 3_655 ?
C8 C13 C8 C14 0.60(2) . . 3_655 3_655 ?
C8 C13 C12 C11 0.08(3) . . . . ?
C8 C13 C12 C11 -179.61(3) . . . 3_655 ?
C8 C14 C14 C8 -0.00(3) . . 3_655 3_655 ?
C9 C10 C11 C12 -0.17(3) . . . . ?
C10 C11 C12 C11 179.84(3) . . . 3_655 ?
C10 C11 C12 C13 0.18(3) . . . . ?


_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
( F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021)
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE0
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-09-30_11-20-35
;
_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
;
_chemical_name_common            Acenaphthene
