# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_250221_mt-coronene_plate_100k_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2n3xg5
_database_code_depnum_ccdc_archive 'CCDC 2446627'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 S4'
_chemical_formula_sum            'C28 H20 S4'
_chemical_formula_weight         484.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.2197(3)
_cell_length_b                   8.8113(3)
_cell_length_c                   11.4168(6)
_cell_angle_alpha                88.594(3)
_cell_angle_beta                 77.550(5)
_cell_angle_gamma                86.718(4)
_cell_volume                     511.86(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4710
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.097
_diffrn_reflns_theta_min         3.966
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 120.00   0.50    0.10    --   47.91  77.00 150.00  186
  2  ω     41.00 121.00   0.50    0.10    --   47.91  19.00 150.00  160
  3  ω     35.00 120.00   0.50    0.10    --   47.91  57.00 -60.00  170
  4  ω     27.00 120.00   0.50    0.10    --   47.91  77.00 -30.00  186
  5  ω     27.00 120.00   0.50    0.10    --   47.91  77.00-150.00  186
  6  ω     97.00 175.00   0.50    0.25    --  104.77  37.00 -90.00  156
  7  ω     97.00 175.00   0.50    0.25    --  104.77  37.00 -90.00  156
  8  ω     97.00 175.00   0.50    0.25    --  104.77  19.00-120.00  156
  9  ω     97.00 175.00   0.50    0.25    --  104.77  19.00-180.00  156
 10  ω     33.00  64.00   0.50    0.25    --  104.77 -57.00-150.00   62
 11  ω     33.00  64.00   0.50    0.25    --  104.77 -57.00-180.00   62
 12  ω     33.00 104.00   0.50    0.25    --  104.77 -77.00  90.00  142
 13  ω     33.00  64.00   0.50    0.25    --  104.77 -57.00 150.00   62
 14  ω     36.00 111.00   0.50    0.25    --  104.77-125.00  60.00  150
 15  ω     36.00 111.00   0.50    0.25    --  104.77-125.00  60.00  150
 16  ω     36.00 111.00   0.50    0.25    --  104.77-125.00  30.00  150
 17  ω     35.00 106.00   0.50    0.25    --  104.77 -99.00  60.00  142
 18  ω     36.00 111.00   0.50    0.25    --  104.77-125.00 -60.00  150
 19  ω     35.00 106.00   0.50    0.25    --  104.77 -99.00-150.00  142
 20  ω     36.00 108.00   0.50    0.25    --  104.77-107.00-178.18  144
 21  ω     36.00 108.00   0.50    0.25    --  104.77-107.00-178.18  144
 22  ω    -23.00  61.00   0.50    0.10    --   47.91 -57.00-180.00  168
 23  ω    -24.00  24.00   0.50    0.10    --   47.91 -19.00-150.00   96
 24  ω    -24.00  24.00   0.50    0.10    --   47.91 -19.00 -30.00   96
 25  ω    -24.00  24.00   0.50    0.10    --   47.91 -19.00  60.00   96
 26  ω    -24.00  24.00   0.50    0.10    --   47.91 -19.00  90.00   96
 27  ω    -24.00  24.00   0.50    0.10    --   47.91 -19.00 120.00   96
 28  ω   -169.00 -76.00   0.50    0.25    --  -97.00 -77.00  90.00  186
 29  ω   -169.00 -76.00   0.50    0.25    --  -97.00 -77.00  90.00  186
 30  ω   -169.00 -80.00   0.50    0.25    --  -97.00 -67.00 113.39  178
 31  ω   -169.00 -85.00   0.50    0.25    --  -97.00 -55.00  49.75  168
 32  ω   -169.00 -89.00   0.50    0.25    --  -97.00 -37.00 120.00  160
 33  ω   -169.00 -81.00   0.50    0.25    --  -97.00 -65.00   1.92  176
 34  ω   -169.00 -84.00   0.50    0.25    --  -97.00 -57.00 -30.00  170
 35  ω   -169.00 -93.00   0.50    0.25    --  -97.00 -77.00-120.00  152
 36  ω   -167.00 -91.00   0.50    0.25    --  -97.00 -99.00 -30.00  152
 37  ω   -166.00 -82.00   0.50    0.25    --  -97.00-125.00   0.00  168
 38  ω   -167.00 -91.00   0.50    0.25    --  -97.00 -99.00-150.00  152
 39  ω   -120.00 -40.00   0.50    0.10    --  -47.91 -37.00-150.00  160
 40  ω    -68.00 -25.00   0.50    0.25    --  -97.00  57.00 -30.00   86
 41  ω    -68.00 -25.00   0.50    0.25    --  -97.00  57.00   0.00   86
 42  ω   -120.00 -27.00   0.50    0.10    --  -47.91 -77.00  90.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0923043000
_diffrn_orient_matrix_UB_12      -0.0037240000
_diffrn_orient_matrix_UB_13      -0.1375365000
_diffrn_orient_matrix_UB_21      -0.0587809000
_diffrn_orient_matrix_UB_22      0.1729687000
_diffrn_orient_matrix_UB_23      -0.0065702000
_diffrn_orient_matrix_UB_31      0.2822034000
_diffrn_orient_matrix_UB_32      0.0272457000
_diffrn_orient_matrix_UB_33      0.0118092000
_diffrn_oxdiff_digest_hkl        
;
438481530c82f802300c3a349c4adc17b4cf96
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1742
_reflns_number_total             2070
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.044
_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)+(0.1182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1668
_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:
 C14(H14), C2(H2), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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
S12 S 0.38603(13) 0.83360(7) 0.25078(6) 0.0219(3) Uani 1 1 d . . . . .
S15 S 0.49800(13) 0.71781(8) 0.93578(6) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.9098(5) 0.5370(3) 0.6245(2) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.8208(5) 0.5728(3) 0.7468(2) 0.0178(6) Uani 1 1 d . . . . .
C10 C 0.7441(5) 0.6383(3) 0.3252(2) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.8377(5) 0.5996(3) 0.2024(2) 0.0186(6) Uani 1 1 d . . . . .
H14 H 0.753093 0.644868 0.143415 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7844(5) 0.6052(3) 0.5360(2) 0.0160(5) Uani 1 1 d . . . . .
C2 C 1.0476(5) 0.4983(3) 0.1681(2) 0.0182(5) Uani 1 1 d . . . . .
H2 H 1.106679 0.475051 0.085589 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5676(5) 0.7087(3) 0.5719(2) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.4420(5) 0.7796(3) 0.4842(2) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.297547 0.850715 0.508670 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8697(5) 0.5694(3) 0.4120(2) 0.0162(5) Uani 1 1 d . . . . .
C8 C 0.4796(5) 0.7441(3) 0.6952(2) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.333945 0.814622 0.718761 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5267(5) 0.7467(3) 0.3649(2) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.6002(5) 0.6788(3) 0.7814(2) 0.0187(6) Uani 1 1 d . . . . .
C13 C 0.1168(6) 0.9493(3) 0.3324(3) 0.0242(6) Uani 1 1 d . . . . .
H13A H 0.016168 0.996416 0.276528 0.036 Uiso 1 1 calc R U . . .
H13B H 0.184033 1.028868 0.374283 0.036 Uiso 1 1 calc R U . . .
H13C H 0.002597 0.886164 0.390953 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2219(6) 0.8512(3) 0.9436(3) 0.0261(6) Uani 1 1 d . . . . .
H16A H 0.279476 0.943934 0.898801 0.039 Uiso 1 1 calc R U . . .
H16B H 0.147206 0.876362 1.027642 0.039 Uiso 1 1 calc R U . . .
H16C H 0.088450 0.806288 0.908719 0.039 Uiso 1 1 calc R U . . .


_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
S12 C11 1.767(3) . ?
S12 C13 1.789(3) . ?
S15 C4 1.764(3) . ?
S15 C16 1.795(3) . ?
C1 C3 1.411(4) . ?
C1 C5 1.421(4) . ?
C1 C6 1.437(4) 2_766 ?
C3 C2 1.420(4) 2_766 ?
C3 C4 1.433(4) . ?
C10 C14 1.425(4) . ?
C10 C6 1.409(4) . ?
C10 C11 1.442(4) . ?
C14 C2 1.367(4) . ?
C5 C7 1.407(4) . ?
C5 C6 1.427(4) . ?
C7 C9 1.424(4) . ?
C7 C8 1.420(4) . ?
C9 C11 1.371(4) . ?
C8 C4 1.377(4) . ?

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
C11 S12 C13 103.31(13) . . ?
C4 S15 C16 103.90(13) . . ?
C3 C1 C5 120.8(2) . . ?
C3 C1 C6 120.0(2) . 2_766 ?
C5 C1 C6 119.2(2) . 2_766 ?
C1 C3 C2 118.8(2) . 2_766 ?
C1 C3 C4 119.2(2) . . ?
C2 C3 C4 122.1(3) 2_766 . ?
C14 C10 C11 122.8(2) . . ?
C6 C10 C14 119.0(2) . . ?
C6 C10 C11 118.2(2) . . ?
C2 C14 C10 121.0(2) . . ?
C1 C5 C6 121.7(2) . . ?
C7 C5 C1 119.2(2) . . ?
C7 C5 C6 119.1(2) . . ?
C14 C2 C3 121.5(2) . 2_766 ?
C5 C7 C9 119.9(2) . . ?
C5 C7 C8 119.6(2) . . ?
C8 C7 C9 120.5(2) . . ?
C11 C9 C7 120.9(2) . . ?
C10 C6 C1 119.8(2) . 2_766 ?
C10 C6 C5 121.1(2) . . ?
C5 C6 C1 119.1(2) . 2_766 ?
C4 C8 C7 121.6(2) . . ?
C10 C11 S12 115.8(2) . . ?
C9 C11 S12 123.4(2) . . ?
C9 C11 C10 120.8(2) . . ?
C3 C4 S15 116.9(2) . . ?
C8 C4 S15 123.5(2) . . ?
C8 C4 C3 119.6(3) . . ?

_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 4.722
_oxdiff_exptl_absorpt_empirical_full_min 0.310
####################################################################### 
# 
# 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_241022_mo-coronene_block_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446631'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O4'
_chemical_formula_sum            'C28 H20 O4'
_chemical_formula_weight         420.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
O O 0.0492 0.0322 '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                   10.8606(3)
_cell_length_b                   12.9849(4)
_cell_length_c                   13.7224(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.074(3)
_cell_angle_gamma                90
_cell_volume                     1885.02(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5750
_cell_measurement_theta_min      4.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.518
_diffrn_reflns_theta_min         4.707
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  24.00   0.50    0.70    --  -47.91  65.00  53.00  174
  2  ω     32.00 120.00   0.50    0.70    --   47.91  65.00  53.00  176
  3  ω    -23.00  64.00   0.50    0.70    --   47.91 -65.00 -82.00  174
  4  ω    -23.00  64.00   0.50    0.70    --   47.91 -65.00 -82.00  174
  5  ω    -79.00 -25.00   0.50    3.00    --  -97.00  65.00  53.00  108
  6  ω   -169.00 -81.00   0.50    3.00    --  -97.00 -65.00 -82.00  176
  7  ω     89.00 175.00   0.50    3.00    --  104.77  65.00  53.00  172
  8  ω     33.00  75.00   0.50    3.00    --  104.77 -65.00 -82.00   84
  9  ω   -120.00 -32.00   0.50    0.70    --  -47.91 -65.00 -82.00  176
 10  ω    -24.00  27.00   0.50    0.70    --   47.91 -19.00 120.00  102
 11  ω    -24.00  27.00   0.50    0.70    --   47.91 -19.00 -90.00  102
 12  ω    -68.00 -25.00   0.50    3.00    --  -97.00  57.00   0.00   86
 13  ω   -104.00 -25.00   0.50    3.00    --  -97.00  77.00-120.00  158
 14  ω    -68.00 -25.00   0.50    3.00    --  -97.00  57.00-120.00   86
 15  ω     33.00 100.00   0.50    3.00    --  104.77 -77.00-180.00  134
 16  ω     33.00  63.00   0.50    3.00    --  104.77 -57.00  60.00   60
 17  ω     92.00 175.00   0.50    3.00    --  104.77  57.00 -30.00  166
 18  ω     33.00  63.00   0.50    3.00    --  104.77 -57.00 -30.00   60
 19  ω     97.00 175.00   0.50    3.00    --  104.77  37.00 -60.00  156
 20  ω     97.00 175.00   0.50    3.00    --  104.77  37.00   0.00  156
 21  ω     33.00  63.00   0.50    3.00    --  104.77 -57.00 120.00   60
 22  ω     33.00 100.00   0.50    3.00    --  104.77 -77.00 -60.00  134
 23  ω     33.00  63.00   0.50    3.00    --  104.77 -57.00 150.00   60
 24  ω     35.00  72.00   0.50    0.70    --   47.91  57.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279121000
_diffrn_orient_matrix_UB_12      0.0861641000
_diffrn_orient_matrix_UB_13      0.0791218000
_diffrn_orient_matrix_UB_21      -0.1267526000
_diffrn_orient_matrix_UB_22      -0.0219480000
_diffrn_orient_matrix_UB_23      0.0285206000
_diffrn_orient_matrix_UB_31      0.0659310000
_diffrn_orient_matrix_UB_32      -0.0785584000
_diffrn_orient_matrix_UB_33      0.0788380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2731
_reflns_number_total             3856
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.055
_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     293
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0606
_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)+(0.0671P)²+0.7642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1535
_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:
 C24(H24), C23(H23), C12(H12), C10(H10), C7(H7), C20(H20), C6(H6), C18(H18)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C26(H26A,H26B,
 H26C)
;
_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
O29 O 0.07968(14) 0.45804(12) 0.27356(12) 0.0252(4) Uani 1 1 d . . . . .
O31 O 0.74476(14) 0.34919(12) 0.29168(12) 0.0246(4) Uani 1 1 d . . . . .
O27 O 0.25015(15) 0.89341(12) 0.55832(12) 0.0263(4) Uani 1 1 d . . . . .
O25 O 0.91593(14) 0.78734(12) 0.56935(12) 0.0270(4) Uani 1 1 d . . . . .
C4 C 0.4031(2) 0.68399(16) 0.45310(16) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.6286(2) 0.64608(17) 0.46115(16) 0.0200(5) Uani 1 1 d . . . . .
C3 C 0.3678(2) 0.59509(17) 0.39265(16) 0.0200(5) Uani 1 1 d . . . . .
C14 C 0.6876(2) 0.49403(17) 0.37458(16) 0.0206(5) Uani 1 1 d . . . . .
C24 C 0.8504(2) 0.60677(18) 0.46730(16) 0.0226(5) Uani 1 1 d . . . . .
H24 H 0.937425 0.622986 0.490480 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7575(2) 0.67203(17) 0.49327(16) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.3085(2) 0.74716(17) 0.47784(16) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.5935(2) 0.55624(17) 0.40104(16) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.5336(2) 0.70884(17) 0.48745(15) 0.0204(5) Uani 1 1 d . . . . .
C13 C 0.6480(2) 0.40597(17) 0.31362(16) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.4276(2) 0.44374(17) 0.30643(16) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.2068(2) 0.47877(17) 0.29925(16) 0.0211(5) Uani 1 1 d . . . . .
C21 C 0.3481(2) 0.83637(17) 0.53820(17) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.4629(2) 0.53104(16) 0.36727(16) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.2385(2) 0.56973(16) 0.35791(16) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.5692(2) 0.79774(17) 0.54622(16) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.8166(2) 0.52144(17) 0.40975(16) 0.0220(5) Uani 1 1 d . . . . .
H23 H 0.880390 0.479548 0.392857 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5229(2) 0.38191(18) 0.27967(16) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.499610 0.323478 0.237910 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2973(2) 0.41888(17) 0.27289(16) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.273057 0.360106 0.231802 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1460(2) 0.63547(17) 0.38384(17) 0.0225(5) Uani 1 1 d . . . . .
H7 H 0.058977 0.619789 0.359972 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4735(2) 0.86054(17) 0.57184(16) 0.0231(5) Uani 1 1 d . . . . .
H20 H 0.496765 0.919677 0.612600 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1796(2) 0.72047(17) 0.44221(17) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.115790 0.762297 0.459183 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7894(2) 0.76495(18) 0.54908(16) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.6992(2) 0.82457(17) 0.57699(16) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.723529 0.884042 0.617039 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2822(2) 0.98453(18) 0.61609(19) 0.0282(5) Uani 1 1 d . . . . .
H28A H 0.328205 1.031558 0.581159 0.042 Uiso 1 1 calc R U . . .
H28B H 0.335673 0.966690 0.681490 0.042 Uiso 1 1 calc R U . . .
H28C H 0.204877 1.018086 0.625399 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7102(2) 0.26162(18) 0.22951(19) 0.0283(5) Uani 1 1 d . . . . .
H32A H 0.660614 0.283615 0.164020 0.043 Uiso 1 1 calc R U . . .
H32B H 0.659551 0.214806 0.260579 0.043 Uiso 1 1 calc R U . . .
H32C H 0.786676 0.226024 0.221025 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0430(2) 0.36493(18) 0.21948(18) 0.0261(5) Uani 1 1 d . . . . .
H30A H 0.059378 0.370850 0.152357 0.039 Uiso 1 1 calc R U . . .
H30B H -0.047382 0.352735 0.214069 0.039 Uiso 1 1 calc R U . . .
H30C H 0.091696 0.307267 0.254890 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9561(2) 0.8808(2) 0.6221(2) 0.0333(6) Uani 1 1 d . . . . .
H26A H 0.910973 0.939131 0.585056 0.050 Uiso 1 1 calc R U . . .
H26B H 1.047265 0.889695 0.628752 0.050 Uiso 1 1 calc R U . . .
H26C H 0.937739 0.877602 0.688768 0.050 Uiso 1 1 calc R U . . .


_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
O29 C9 1.372(3) . ?
O29 C30 1.428(3) . ?
O31 C13 1.372(2) . ?
O31 C32 1.420(3) . ?
O27 C21 1.374(3) . ?
O27 C28 1.423(3) . ?
O25 C17 1.370(3) . ?
O25 C26 1.430(3) . ?
C4 C3 1.423(3) . ?
C4 C5 1.415(3) . ?
C4 C22 1.426(3) . ?
C15 C16 1.410(3) . ?
C15 C1 1.430(3) . ?
C15 C22 1.424(3) . ?
C3 C2 1.430(3) . ?
C3 C8 1.415(3) . ?
C14 C1 1.413(3) . ?
C14 C13 1.425(3) . ?
C14 C23 1.420(3) . ?
C24 C16 1.423(3) . ?
C24 C23 1.362(3) . ?
C16 C17 1.429(3) . ?
C5 C21 1.432(3) . ?
C5 C6 1.417(3) . ?
C1 C2 1.427(3) . ?
C22 C19 1.411(3) . ?
C13 C12 1.368(3) . ?
C11 C2 1.409(3) . ?
C11 C12 1.422(3) . ?
C11 C10 1.423(3) . ?
C9 C8 1.427(3) . ?
C9 C10 1.364(3) . ?
C21 C20 1.372(3) . ?
C8 C7 1.423(3) . ?
C19 C20 1.427(3) . ?
C19 C18 1.423(3) . ?
C7 C6 1.364(3) . ?
C17 C18 1.370(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O29 C30 116.49(17) . . ?
C13 O31 C32 116.78(17) . . ?
C21 O27 C28 117.19(18) . . ?
C17 O25 C26 117.40(18) . . ?
C3 C4 C22 119.5(2) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C22 120.7(2) . . ?
C16 C15 C1 119.43(19) . . ?
C16 C15 C22 120.6(2) . . ?
C22 C15 C1 119.97(19) . . ?
C4 C3 C2 120.0(2) . . ?
C8 C3 C4 120.1(2) . . ?
C8 C3 C2 119.9(2) . . ?
C1 C14 C13 118.00(19) . . ?
C1 C14 C23 119.0(2) . . ?
C23 C14 C13 123.0(2) . . ?
C23 C24 C16 121.1(2) . . ?
C15 C16 C24 119.3(2) . . ?
C15 C16 C17 118.2(2) . . ?
C24 C16 C17 122.5(2) . . ?
C4 C5 C21 117.9(2) . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 C21 122.8(2) . . ?
C14 C1 C15 120.06(19) . . ?
C14 C1 C2 120.6(2) . . ?
C2 C1 C15 119.34(19) . . ?
C15 C22 C4 120.7(2) . . ?
C19 C22 C4 119.8(2) . . ?
C19 C22 C15 119.5(2) . . ?
O31 C13 C14 114.52(19) . . ?
C12 C13 O31 123.6(2) . . ?
C12 C13 C14 121.9(2) . . ?
C2 C11 C12 119.4(2) . . ?
C2 C11 C10 119.4(2) . . ?
C12 C11 C10 121.1(2) . . ?
O29 C9 C8 114.05(19) . . ?
C10 C9 O29 124.3(2) . . ?
C10 C9 C8 121.7(2) . . ?
O27 C21 C5 114.03(19) . . ?
C20 C21 O27 124.3(2) . . ?
C20 C21 C5 121.7(2) . . ?
C1 C2 C3 120.5(2) . . ?
C11 C2 C3 119.85(19) . . ?
C11 C2 C1 119.6(2) . . ?
C3 C8 C9 118.5(2) . . ?
C3 C8 C7 118.6(2) . . ?
C7 C8 C9 122.9(2) . . ?
C22 C19 C20 119.2(2) . . ?
C22 C19 C18 119.7(2) . . ?
C18 C19 C20 121.1(2) . . ?
C24 C23 C14 121.1(2) . . ?
C13 C12 C11 120.5(2) . . ?
C9 C10 C11 120.5(2) . . ?
C6 C7 C8 121.5(2) . . ?
C21 C20 C19 120.6(2) . . ?
C7 C6 C5 120.8(2) . . ?
O25 C17 C16 113.48(19) . . ?
C18 C17 O25 124.8(2) . . ?
C18 C17 C16 121.7(2) . . ?
C17 C18 C19 120.2(2) . . ?

_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 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.515
####################################################################### 
# 
# 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_241022_mo-coronene_block_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446629'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O4'
_chemical_formula_sum            'C28 H20 O4'
_chemical_formula_weight         420.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
O O 0.0492 0.0322 '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                   10.9191(4)
_cell_length_b                   13.1598(6)
_cell_length_c                   13.7566(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.816(3)
_cell_angle_gamma                90
_cell_volume                     1927.47(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3234
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      74.9640
_cell_measurement_theta_min      4.6470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.915
_diffrn_reflns_theta_min         4.695
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -32.00   0.50    0.80    --  -47.91 -66.00 -80.00  176
  2  ω    -64.00  24.00   0.50    0.80    --  -47.91  66.00  53.00  176
  3  ω    -23.00  64.00   0.50    0.80    --   47.91 -66.00 -80.00  174
  4  ω    -81.00 -25.00   0.50    2.00    --  -97.00  66.00  53.00  112
  5  ω   -169.00 -81.00   0.50    2.00    --  -97.00 -66.00 -80.00  176
  6  ω     89.00 175.00   0.50    2.00    --  104.77  66.00  53.00  172
  7  ω     33.00  76.00   0.50    2.00    --  104.77 -66.00 -80.00   86
  8  ω     89.00 175.00   0.50    2.00    --  104.77  66.00  53.00  172
  9  ω    -24.00  27.00   0.50    0.80    --   47.91 -19.00 120.00  102
 10  ω     32.00 120.00   0.50    0.80    --   47.91  66.00  53.00  176
 11  ω    -24.00  27.00   0.50    0.80    --   47.91 -19.00 -90.00  102
 12  ω   -169.00 -89.00   0.50    2.00    --  -97.00 -37.00 150.00  160
 13  ω    -68.00 -25.00   0.50    2.00    --  -97.00  57.00-120.00   86
 14  ω   -104.00 -25.00   0.50    2.00    --  -97.00  77.00-120.00  158
 15  ω     33.00  63.00   0.50    2.00    --  104.77 -57.00-180.00   60
 16  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00   0.00  142
 17  ω     92.00 175.00   0.50    2.00    --  104.77  57.00 -30.00  166
 18  ω     33.00  63.00   0.50    2.00    --  104.77 -57.00   0.00   60
 19  ω     97.00 175.00   0.50    2.00    --  104.77  37.00  90.00  156
 20  ω     97.00 175.00   0.50    2.00    --  104.77  37.00   0.00  156
 21  ω     33.00  63.00   0.50    2.00    --  104.77 -57.00 150.00   60
 22  ω     33.00  63.00   0.50    2.00    --  104.77 -57.00 -60.00   60
 23  ω   -120.00 -77.00   0.50    0.80    --  -47.91 -57.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244663000
_diffrn_orient_matrix_UB_12      0.0884539000
_diffrn_orient_matrix_UB_13      0.0750757000
_diffrn_orient_matrix_UB_21      -0.1264019000
_diffrn_orient_matrix_UB_22      -0.0213754000
_diffrn_orient_matrix_UB_23      0.0283430000
_diffrn_orient_matrix_UB_31      0.0660754000
_diffrn_orient_matrix_UB_32      -0.0736265000
_diffrn_orient_matrix_UB_33      0.0821447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2253
_reflns_number_total             3939
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.035
_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)+(0.0689P)²+0.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1585
_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:
 C12(H12), C20(H20), C17(H17), C26(H26), C11(H11), C22(H22), C19(H19), C6(H6)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_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
C8 C 0.9668(2) 0.20862(19) 0.01339(16) 0.0383(6) Uani 1 1 d . . . . .
C2 C 1.1312(2) 0.09594(19) 0.10813(16) 0.0364(6) Uani 1 1 d . . . . .
C4 C 1.1905(2) 0.24609(19) 0.02322(17) 0.0423(6) Uani 1 1 d . . . . .
C3 C 1.0965(2) 0.18327(19) 0.04819(16) 0.0385(6) Uani 1 1 d . . . . .
C13 C 0.8128(2) -0.00360(19) 0.12576(17) 0.0399(6) Uani 1 1 d . . . . .
C14 C 0.9063(2) 0.05794(19) 0.09911(16) 0.0380(6) Uani 1 1 d . . . . .
C12 C 0.6849(2) 0.0238(2) 0.09050(17) 0.0448(6) Uani 1 1 d . . . . .
H12 H 0.622495 -0.016659 0.106694 0.054 Uiso 1 1 calc R U . . .
O31 O 1.41648(15) -0.03823(14) 0.22792(13) 0.0535(5) Uani 1 1 d . . . . .
C20 C 1.3183(2) 0.2189(2) 0.05923(18) 0.0472(7) Uani 1 1 d . . . . .
H20 H 1.380811 0.259057 0.042756 0.057 Uiso 1 1 calc R U . . .
C15 C 1.03628(19) 0.03256(19) 0.13319(16) 0.0377(6) Uani 1 1 d . . . . .
C9 C 0.8722(2) 0.14573(19) 0.03972(16) 0.0376(6) Uani 1 1 d . . . . .
C17 C 1.2000(2) -0.0774(2) 0.22677(17) 0.0431(6) Uani 1 1 d . . . . .
H17 H 1.223468 -0.134271 0.266649 0.052 Uiso 1 1 calc R U . . .
O23 O 0.75517(15) -0.14614(14) 0.20822(13) 0.0533(5) Uani 1 1 d . . . . .
C1 C 1.2593(2) 0.07100(19) 0.14279(16) 0.0387(6) Uani 1 1 d . . . . .
C26 C 0.8028(2) 0.3220(2) -0.07576(18) 0.0461(6) Uani 1 1 d . . . . .
H26 H 0.779325 0.379531 -0.114707 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7437(2) 0.1719(2) 0.00757(16) 0.0403(6) Uani 1 1 d . . . . .
C18 C 1.2902(2) -0.0180(2) 0.20104(17) 0.0422(6) Uani 1 1 d . . . . .
C11 C 0.6519(2) 0.1076(2) 0.03389(18) 0.0456(6) Uani 1 1 d . . . . .
H11 H 0.567249 0.123415 0.011735 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9761(2) -0.1148(2) 0.21978(17) 0.0449(6) Uani 1 1 d . . . . .
H22 H 0.998669 -0.171630 0.259937 0.054 Uiso 1 1 calc R U . . .
O27 O 0.58744(15) 0.28539(16) -0.06927(14) 0.0595(5) Uani 1 1 d . . . . .
O29 O 1.24890(16) 0.38989(15) -0.05700(14) 0.0579(5) Uani 1 1 d . . . . .
C16 C 1.0705(2) -0.05333(19) 0.19336(16) 0.0399(6) Uani 1 1 d . . . . .
C19 C 1.3510(2) 0.1360(2) 0.11689(18) 0.0450(6) Uani 1 1 d . . . . .
H19 H 1.435637 0.121024 0.140253 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0273(2) 0.3575(2) -0.07009(18) 0.0473(6) Uani 1 1 d . . . . .
H6 H 1.004768 0.414882 -0.109518 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9325(2) 0.2954(2) -0.04501(17) 0.0414(6) Uani 1 1 d . . . . .
C25 C 0.7134(2) 0.2634(2) -0.04822(17) 0.0460(6) Uani 1 1 d . . . . .
C21 C 0.8517(2) -0.0907(2) 0.18629(17) 0.0427(6) Uani 1 1 d . . . . .
C5 C 1.1517(2) 0.3337(2) -0.03662(18) 0.0453(6) Uani 1 1 d . . . . .
C24 C 0.7875(3) -0.2319(2) 0.2703(2) 0.0623(8) Uani 1 1 d . . . . .
H24A H 0.835712 -0.278320 0.239905 0.093 Uiso 1 1 calc R U . . .
H24B H 0.712428 -0.264990 0.279186 0.093 Uiso 1 1 calc R U . . .
H24C H 0.836458 -0.210761 0.333894 0.093 Uiso 1 1 calc R U . . .
C30 C 1.2185(3) 0.4790(2) -0.1148(2) 0.0623(8) Uani 1 1 d . . . . .
H30A H 1.166222 0.461734 -0.178402 0.094 Uiso 1 1 calc R U . . .
H30B H 1.294302 0.510479 -0.124457 0.094 Uiso 1 1 calc R U . . .
H30C H 1.174513 0.525403 -0.080840 0.094 Uiso 1 1 calc R U . . .
C28 C 0.5476(3) 0.3771(3) -0.1213(3) 0.0760(10) Uani 1 1 d . . . . .
H28A H 0.568708 0.375334 -0.185424 0.114 Uiso 1 1 calc R U . . .
H28B H 0.588756 0.433710 -0.083776 0.114 Uiso 1 1 calc R U . . .
H28C H 0.458288 0.384106 -0.129950 0.114 Uiso 1 1 calc R U . . .
C32 C 1.4538(2) -0.1303(2) 0.2799(2) 0.0608(8) Uani 1 1 d . . . . .
H32A H 1.405623 -0.185648 0.245354 0.091 Uiso 1 1 calc R U . . .
H32B H 1.439668 -0.125565 0.346157 0.091 Uiso 1 1 calc R U . . .
H32C H 1.541455 -0.142060 0.283261 0.091 Uiso 1 1 calc R U . . .


_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
C8 C3 1.430(3) . ?
C8 C9 1.432(3) . ?
C8 C7 1.398(3) . ?
C2 C3 1.416(3) . ?
C2 C15 1.431(3) . ?
C2 C1 1.412(3) . ?
C4 C3 1.418(3) . ?
C4 C20 1.419(3) . ?
C4 C5 1.425(4) . ?
C13 C14 1.414(3) . ?
C13 C12 1.420(3) . ?
C13 C21 1.425(4) . ?
C14 C15 1.432(3) . ?
C14 C9 1.416(3) . ?
C12 C11 1.351(4) . ?
O31 C18 1.372(3) . ?
O31 C32 1.420(3) . ?
C20 C19 1.350(4) . ?
C15 C16 1.402(3) . ?
C9 C10 1.416(3) . ?
C17 C18 1.363(3) . ?
C17 C16 1.422(3) . ?
O23 C21 1.370(3) . ?
O23 C24 1.412(3) . ?
C1 C18 1.417(3) . ?
C1 C19 1.421(3) . ?
C26 C7 1.429(3) . ?
C26 C25 1.362(3) . ?
C10 C11 1.419(3) . ?
C10 C25 1.427(3) . ?
C22 C16 1.419(3) . ?
C22 C21 1.371(3) . ?
O27 C25 1.372(3) . ?
O27 C28 1.421(3) . ?
O29 C5 1.373(3) . ?
O29 C30 1.415(3) . ?
C6 C7 1.421(3) . ?
C6 C5 1.371(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C8 C9 119.8(2) . . ?
C7 C8 C3 120.1(2) . . ?
C7 C8 C9 120.0(2) . . ?
C3 C2 C15 119.9(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 C15 119.9(2) . . ?
C3 C4 C20 118.5(2) . . ?
C3 C4 C5 118.2(2) . . ?
C20 C4 C5 123.3(2) . . ?
C2 C3 C8 120.1(2) . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 C8 119.9(2) . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 C21 118.2(2) . . ?
C12 C13 C21 123.2(2) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 C9 120.2(2) . . ?
C9 C14 C15 119.6(2) . . ?
C11 C12 C13 121.4(2) . . ?
C18 O31 C32 117.4(2) . . ?
C19 C20 C4 121.3(2) . . ?
C2 C15 C14 120.2(2) . . ?
C16 C15 C2 120.0(2) . . ?
C16 C15 C14 119.8(2) . . ?
C14 C9 C8 120.3(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C14 119.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C21 O23 C24 117.23(19) . . ?
C2 C1 C18 118.5(2) . . ?
C2 C1 C19 118.4(2) . . ?
C18 C1 C19 123.2(2) . . ?
C25 C26 C7 120.2(2) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 C25 118.0(2) . . ?
C11 C10 C25 123.2(2) . . ?
O31 C18 C1 114.3(2) . . ?
C17 C18 O31 124.0(2) . . ?
C17 C18 C1 121.7(2) . . ?
C12 C11 C10 121.3(2) . . ?
C21 C22 C16 120.2(2) . . ?
C25 O27 C28 117.8(2) . . ?
C5 O29 C30 117.8(2) . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 C22 119.8(2) . . ?
C22 C16 C17 121.1(2) . . ?
C20 C19 C1 121.7(2) . . ?
C5 C6 C7 120.5(2) . . ?
C8 C7 C26 119.5(2) . . ?
C8 C7 C6 119.5(2) . . ?
C6 C7 C26 121.0(2) . . ?
C26 C25 C10 122.2(2) . . ?
C26 C25 O27 124.6(2) . . ?
O27 C25 C10 113.2(2) . . ?
O23 C21 C13 114.4(2) . . ?
O23 C21 C22 123.8(2) . . ?
C22 C21 C13 121.8(2) . . ?
O29 C5 C4 114.2(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 O29 124.1(2) . . ?

_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 2.189
_oxdiff_exptl_absorpt_empirical_full_min 0.516
####################################################################### 
# 
# 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_231005_mo-benzoperylene_plate_200k_autored
_database_code_depnum_ccdc_archive 'CCDC 2446634'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
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'
O O 0.0492 0.0322 '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                   9.7178(7)
_cell_length_b                   10.8952(6)
_cell_length_c                   17.3430(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.835(6)
_cell_angle_gamma                90
_cell_volume                     1835.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      76.6450
_cell_measurement_theta_min      4.0510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16730
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.961
_diffrn_reflns_theta_min         4.794
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -39.00   0.50    5.00    --  -47.91  -6.00-125.00  160
  2  ω    -30.00  23.00   0.50    5.00    --  -47.91   6.00  50.00  106
  3  ω    -23.00  26.00   0.50    5.00    --   47.91  -6.00-125.00   98
  4  ω     38.00 119.00   0.50    5.00    --   47.91   6.00  50.00  162
  5  ω   -168.00 -88.00   0.50   25.00    --  -97.00  -6.00-125.00  160
  6  ω     95.00 175.00   0.50   25.00    --  104.77   6.00  50.00  160
  7  ω    -91.00 -23.00   0.50    5.00    --  -47.91 125.00-150.00  136
  8  ω   -167.00 -91.00   0.50   25.00    --  -97.00 -99.00   0.00  152
  9  ω   -111.00 -28.00   0.50   25.00    --  -97.00 125.00 -60.00  166
 10  ω    -68.00 -25.00   0.50   25.00    --  -97.00  57.00  30.00   86
 11  ω    -68.00 -25.00   0.50   25.00    --  -97.00  57.00 -90.00   86
 12  ω     97.00 175.00   0.50   25.00    --  104.77  37.00 -90.00  156
 13  ω     35.00 106.00   0.50   25.00    --  104.77 -99.00  90.00  142
 14  ω     35.00 106.00   0.50   25.00    --  104.77 -99.00-150.00  142
 15  ω     97.00 175.00   0.50   25.00    --  104.77  19.00 150.00  156
 16  ω     33.00  64.00   0.50   25.00    --  104.77 -57.00-120.00   62
 17  ω     35.00 106.00   0.50   25.00    --  104.77 -99.00 150.00  142
 18  ω     35.00 106.00   0.50   25.00    --  104.77 -99.00-180.00  142
 19  ω     33.00  64.00   0.50   25.00    --  104.77 -57.00 -30.00   62
 20  ω     37.00 104.00   0.50   25.00    --  104.77 -77.00-150.00  134
 21  ω     47.00  74.00   0.50   25.00    --  104.77 -99.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1397138000
_diffrn_orient_matrix_UB_12      -0.0073391000
_diffrn_orient_matrix_UB_13      -0.0391603000
_diffrn_orient_matrix_UB_21      -0.0740822000
_diffrn_orient_matrix_UB_22      0.0081594000
_diffrn_orient_matrix_UB_23      -0.0797122000
_diffrn_orient_matrix_UB_31      0.0114766000
_diffrn_orient_matrix_UB_32      0.1410625000
_diffrn_orient_matrix_UB_33      0.0023934000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2840
_reflns_number_total             3774
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.103
_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)+(0.0866P)²+3.0569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2384
_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. Others
 Fixed Sof: H5(0.45) H8(0.45) H22(0.55) H14(0.55) C6(0.55) H6(0.55) C7(0.55)
 H7(0.55) C24(0.45) H24(0.45) C23(0.45) H23(0.45)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C18(H18), C10(H10), C20(H20), C22(H22), C14(H14), C12(H12),
 C6(H6), C7(H7), C24(H24), C23(H23)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C)
;
_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
O29 O 0.2314(3) 0.2846(2) 0.70369(14) 0.0451(6) Uani 1 1 d . . . . .
O25 O 0.1293(3) 0.7299(2) 0.42435(14) 0.0458(6) Uani 1 1 d . . . . .
O31 O 0.9499(3) 0.4742(2) 0.75315(16) 0.0495(7) Uani 1 1 d . . . . .
O27 O 0.8487(3) 0.9189(2) 0.47543(15) 0.0480(7) Uani 1 1 d . . . . .
C3 C 0.4261(4) 0.5234(3) 0.61016(18) 0.0358(7) Uani 1 1 d . . . . .
C5 C 0.2764(4) 0.6321(3) 0.51425(19) 0.0371(7) Uani 1 1 d . . . . .
H5 H 0.200727 0.582536 0.528218 0.045 Uiso 0.45 1 calc R U P A 2
C16 C 0.5192(4) 0.6923(3) 0.53054(18) 0.0356(7) Uani 1 1 d . . . . .
C15 C 0.6535(4) 0.6768(3) 0.56575(18) 0.0352(7) Uani 1 1 d . . . . .
C8 C 0.3190(4) 0.4473(3) 0.63100(18) 0.0366(7) Uani 1 1 d . . . . .
H8 H 0.230586 0.455325 0.606508 0.044 Uiso 0.45 1 calc R U P B 2
C4 C 0.4070(4) 0.6163(3) 0.55090(18) 0.0347(7) Uani 1 1 d . . . . .
C19 C 0.4990(4) 0.7840(3) 0.47394(18) 0.0361(7) Uani 1 1 d . . . . .
C13 C 0.8188(4) 0.4806(3) 0.7218(2) 0.0386(8) Uani 1 1 d . . . . .
C1 C 0.6733(4) 0.5851(3) 0.62536(18) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.5601(4) 0.5123(3) 0.64764(18) 0.0348(7) Uani 1 1 d . . . . .
C11 C 0.5784(4) 0.4242(3) 0.70696(19) 0.0369(7) Uani 1 1 d . . . . .
C17 C 0.2598(4) 0.7234(3) 0.45610(19) 0.0376(7) Uani 1 1 d . . . . .
C9 C 0.3426(4) 0.3571(3) 0.68946(19) 0.0377(7) Uani 1 1 d . . . . .
C21 C 0.7366(4) 0.8474(3) 0.4890(2) 0.0392(8) Uani 1 1 d . . . . .
C18 C 0.3665(4) 0.7978(3) 0.43677(19) 0.0387(8) Uani 1 1 d . . . . .
H18 H 0.352524 0.859125 0.398367 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4685(4) 0.3476(3) 0.72729(19) 0.0387(8) Uani 1 1 d . . . . .
H10 H 0.481613 0.289023 0.767415 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6081(4) 0.8617(3) 0.4545(2) 0.0400(8) Uani 1 1 d . . . . .
H20 H 0.592878 0.924687 0.417330 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7604(4) 0.7529(3) 0.54337(19) 0.0399(8) Uani 1 1 d . . . . .
H22 H 0.850457 0.740960 0.565016 0.048 Uiso 0.55 1 calc R U P C 1
C14 C 0.8027(4) 0.5676(3) 0.6616(2) 0.0403(8) Uani 1 1 d . . . . .
H14 H 0.879524 0.614048 0.645805 0.048 Uiso 0.55 1 calc R U P D 1
C12 C 0.7101(4) 0.4117(3) 0.7447(2) 0.0397(8) Uani 1 1 d . . . . .
H12 H 0.722294 0.355217 0.786103 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9747(4) 0.3865(3) 0.8130(2) 0.0460(9) Uani 1 1 d . . . . .
H32A H 0.947447 0.304728 0.794488 0.069 Uiso 1 1 calc R U . . .
H32B H 0.920798 0.408178 0.857794 0.069 Uiso 1 1 calc R U . . .
H32C H 1.072863 0.386147 0.827805 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8322(4) 1.0176(3) 0.4221(2) 0.0458(9) Uani 1 1 d . . . . .
H28A H 0.804821 0.985156 0.371223 0.069 Uiso 1 1 calc R U . . .
H28B H 0.919488 1.062035 0.418648 0.069 Uiso 1 1 calc R U . . .
H28C H 0.760949 1.073711 0.439835 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1039(4) 0.8223(4) 0.3672(2) 0.0477(9) Uani 1 1 d . . . . .
H26A H 0.164073 0.808845 0.323771 0.072 Uiso 1 1 calc R U . . .
H26B H 0.122549 0.903373 0.389715 0.072 Uiso 1 1 calc R U . . .
H26C H 0.007459 0.818119 0.349026 0.072 Uiso 1 1 calc R U . . .
C30 C 0.2518(4) 0.1885(3) 0.7585(2) 0.0476(9) Uani 1 1 d . . . . .
H30A H 0.322683 0.132165 0.740549 0.071 Uiso 1 1 calc R U . . .
H30B H 0.165374 0.143562 0.764221 0.071 Uiso 1 1 calc R U . . .
H30C H 0.281507 0.223455 0.808323 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1720(6) 0.5574(5) 0.5386(4) 0.0367(13) Uani 0.55 1 d . . P E 1
H6 H 0.082674 0.568035 0.515686 0.044 Uiso 0.55 1 calc R U P E 1
C7 C 0.1898(6) 0.4686(5) 0.5939(3) 0.0356(13) Uani 0.55 1 d . . P E 1
H7 H 0.113132 0.420070 0.607642 0.043 Uiso 0.55 1 calc R U P E 1
C24 C 0.8924(9) 0.7196(8) 0.5724(5) 0.0437(18) Uani 0.45 1 d . . P F 2
H24 H 0.970597 0.760135 0.552943 0.052 Uiso 0.45 1 calc R U P F 2
C23 C 0.9120(8) 0.6294(7) 0.6285(5) 0.0427(18) Uani 0.45 1 d . . P F 2
H23 H 1.003424 0.609062 0.644864 0.051 Uiso 0.45 1 calc R U P F 2


_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
O29 C9 1.368(4) . ?
O29 C30 1.424(4) . ?
O25 C17 1.368(4) . ?
O25 C26 1.428(4) . ?
O31 C13 1.372(4) . ?
O31 C32 1.425(4) . ?
O27 C21 1.365(4) . ?
O27 C28 1.424(4) . ?
C3 C8 1.388(5) . ?
C3 C4 1.451(5) . ?
C3 C2 1.442(5) . ?
C5 C4 1.412(5) . ?
C5 C17 1.422(5) . ?
C5 C6 1.377(7) . ?
C16 C15 1.433(5) . ?
C16 C4 1.422(5) . ?
C16 C19 1.410(4) . ?
C15 C1 1.447(4) . ?
C15 C22 1.394(5) . ?
C8 C9 1.426(5) . ?
C8 C7 1.412(7) . ?
C19 C18 1.430(5) . ?
C19 C20 1.406(5) . ?
C13 C14 1.414(5) . ?
C13 C12 1.365(5) . ?
C1 C2 1.419(5) . ?
C1 C14 1.400(5) . ?
C2 C11 1.414(5) . ?
C11 C10 1.409(5) . ?
C11 C12 1.426(5) . ?
C17 C18 1.366(5) . ?
C9 C10 1.374(5) . ?
C21 C20 1.377(5) . ?
C21 C22 1.410(5) . ?
C22 C24 1.410(9) . ?
C14 C23 1.398(9) . ?
C6 C7 1.369(9) . ?
C24 C23 1.392(11) . ?

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
C9 O29 C30 116.8(3) . . ?
C17 O25 C26 117.0(3) . . ?
C13 O31 C32 117.1(3) . . ?
C21 O27 C28 118.0(3) . . ?
C8 C3 C4 121.4(3) . . ?
C8 C3 C2 120.5(3) . . ?
C2 C3 C4 118.1(3) . . ?
C4 C5 C17 119.0(3) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C17 124.3(4) . . ?
C4 C16 C15 121.4(3) . . ?
C19 C16 C15 118.9(3) . . ?
C19 C16 C4 119.7(3) . . ?
C16 C15 C1 119.0(3) . . ?
C22 C15 C16 119.2(3) . . ?
C22 C15 C1 121.8(3) . . ?
C3 C8 C9 119.5(3) . . ?
C3 C8 C7 116.6(4) . . ?
C7 C8 C9 123.9(4) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C16 120.2(3) . . ?
C16 C4 C3 120.0(3) . . ?
C16 C19 C18 119.4(3) . . ?
C20 C19 C16 120.3(3) . . ?
C20 C19 C18 120.2(3) . . ?
O31 C13 C14 114.0(3) . . ?
C12 C13 O31 125.0(3) . . ?
C12 C13 C14 121.0(3) . . ?
C2 C1 C15 119.6(3) . . ?
C14 C1 C15 120.8(3) . . ?
C14 C1 C2 119.6(3) . . ?
C1 C2 C3 121.8(3) . . ?
C11 C2 C3 118.4(3) . . ?
C11 C2 C1 119.8(3) . . ?
C2 C11 C12 119.3(3) . . ?
C10 C11 C2 120.4(3) . . ?
C10 C11 C12 120.3(3) . . ?
O25 C17 C5 113.9(3) . . ?
C18 C17 O25 124.8(3) . . ?
C18 C17 C5 121.3(3) . . ?
O29 C9 C8 114.6(3) . . ?
O29 C9 C10 124.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
O27 C21 C20 125.3(3) . . ?
O27 C21 C22 114.7(3) . . ?
C20 C21 C22 120.0(3) . . ?
C17 C18 C19 120.4(3) . . ?
C9 C10 C11 120.4(3) . . ?
C21 C20 C19 120.6(3) . . ?
C15 C22 C21 120.8(3) . . ?
C15 C22 C24 115.2(4) . . ?
C24 C22 C21 123.7(5) . . ?
C1 C14 C13 119.9(3) . . ?
C23 C14 C13 124.0(4) . . ?
C23 C14 C1 115.7(4) . . ?
C13 C12 C11 120.3(3) . . ?
C7 C6 C5 123.7(6) . . ?
C6 C7 C8 121.7(5) . . ?
C23 C24 C22 122.3(7) . . ?
C24 C23 C14 122.6(7) . . ?

_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 2.241
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_231004_mo-benzoperylene_plate_100k
_database_code_depnum_ccdc_archive 'CCDC 2446633'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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'
O O 0.0492 0.0322 '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                   9.6782(4)
_cell_length_b                   10.8375(4)
_cell_length_c                   17.2665(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.011(3)
_cell_angle_gamma                90
_cell_volume                     1809.92(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5410
_cell_measurement_theta_min      4.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16040
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.496
_diffrn_reflns_theta_min         4.819
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  25.00   0.50    1.00    --  -47.66  12.00  64.00  100
  2  ω   -120.00 -40.00   0.50    1.00    --  -47.66 -12.00-107.00  160
  3  ω    -24.00  21.00   0.50    1.00    --   47.66 -12.00-107.00   90
  4  ω     40.00 120.00   0.50    1.00    --   47.66  12.00  64.00  160
  5  ω   -169.00 -89.00   0.50    4.00    --  -97.00 -12.00-107.00  160
  6  ω     97.00 175.00   0.50    4.00    --  104.77  12.00  64.00  156
  7  ω    -91.00 -23.00   0.50    1.00    --  -47.66 125.00-150.00  136
  8  ω    -25.00  24.00   0.50    1.00    --   47.66 -19.00 -90.00   98
  9  ω   -166.00 -82.00   0.50    4.00    --  -97.00-125.00  60.00  168
 10  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00  30.00   86
 11  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00 -60.00   86
 12  ω   -170.00 -89.00   0.50    4.00    --  -97.00 -19.00 -30.00  162
 13  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00   0.00   86
 14  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00  60.00   86
 15  ω     33.00 105.00   0.50    4.00    --  104.77 -77.00 150.00  144
 16  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 120.00   62
 17  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00 -90.00  142
 18  ω     36.00 111.00   0.50    4.00    --  104.77-125.00 -30.00  150
 19  ω     36.00 111.00   0.50    4.00    --  104.77-125.00 -90.00  150
 20  ω     27.00 119.00   0.50    1.00    --   47.66  77.00  60.00  184
 21  ω     27.00 119.00   0.50    1.00    --   47.66  77.00 150.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1349648000
_diffrn_orient_matrix_UB_12      -0.0206297000
_diffrn_orient_matrix_UB_13      -0.0427886000
_diffrn_orient_matrix_UB_21      -0.0808228000
_diffrn_orient_matrix_UB_22      0.0081149000
_diffrn_orient_matrix_UB_23      -0.0783121000
_diffrn_orient_matrix_UB_31      0.0244101000
_diffrn_orient_matrix_UB_32      0.1405178000
_diffrn_orient_matrix_UB_33      -0.0018778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2937
_reflns_number_total             3601
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0993
_refine_ls_restrained_S_all      1.208
_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)+(0.0471P)²+4.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2171
_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. Others
 Fixed Sof: H006(0.45) H00B(0.45) H00M(0.55) H00O(0.55) C00T(0.55) H00T(0.55)
 C00U(0.55) H00U(0.55) C00V(0.45) H00V(0.45) C00W(0.45) H00W(0.45)
3.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00E(H00E), C00G(H00G), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W)
3.b Idealised Me refined as rotating group:
 C00N(H00A,H00C,H00D), C00Q(H00F,H00H,H00I), C00R(H00J,H00K,H00N), C00S(H00Q,
 H00R,H00S)
;
_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
O001 O 0.7699(3) 0.7173(3) 0.29664(15) 0.0288(6) Uani 1 1 d . . . . .
O002 O 0.8724(3) 0.2686(2) 0.57649(15) 0.0281(6) Uani 1 1 d . . . . .
O003 O 0.0476(3) 0.5285(3) 0.24651(16) 0.0319(7) Uani 1 1 d . . . . .
O004 O 0.1491(3) 0.0802(3) 0.52492(15) 0.0304(7) Uani 1 1 d . . . . .
C005 C 0.5734(4) 0.4774(4) 0.3905(2) 0.0239(8) Uani 1 1 d . . . . .
C006 C 0.7241(4) 0.3674(4) 0.4864(2) 0.0258(8) Uani 1 1 d . . . . .
H006 H 0.800018 0.417610 0.472779 0.031 Uiso 0.45 1 calc R U P A 2
C007 C 0.2620(4) 0.1518(4) 0.5112(2) 0.0257(8) Uani 1 1 d . . . . .
C008 C 0.6587(4) 0.6446(4) 0.3107(2) 0.0247(8) Uani 1 1 d . . . . .
C009 C 0.4212(4) 0.5778(4) 0.2926(2) 0.0246(8) Uani 1 1 d . . . . .
C00A C 0.7410(4) 0.2750(4) 0.5444(2) 0.0256(8) Uani 1 1 d . . . . .
C00B C 0.6819(4) 0.5534(4) 0.3696(2) 0.0250(8) Uani 1 1 d . . . . .
H00B H 0.770708 0.544733 0.394300 0.030 Uiso 0.45 1 calc R U P B 2
C00C C 0.3463(4) 0.3229(4) 0.4350(2) 0.0252(8) Uani 1 1 d . . . . .
C00D C 0.5934(4) 0.3836(4) 0.4492(2) 0.0240(8) Uani 1 1 d . . . . .
C00E C 0.6337(4) 0.2006(4) 0.5642(2) 0.0248(8) Uani 1 1 d . . . . .
H00E H 0.647450 0.139418 0.603155 0.030 Uiso 1 1 calc R U . . .
C00F C 0.4806(4) 0.3072(4) 0.4701(2) 0.0255(8) Uani 1 1 d . . . . .
C00G C 0.3908(4) 0.1362(4) 0.5460(2) 0.0258(8) Uani 1 1 d . . . . .
H00G H 0.405674 0.072511 0.583188 0.031 Uiso 1 1 calc R U . . .
C00H C 0.5013(4) 0.2147(4) 0.5266(2) 0.0250(8) Uani 1 1 d . . . . .
C00I C 0.1790(4) 0.5215(4) 0.2778(2) 0.0262(8) Uani 1 1 d . . . . .
C00J C 0.4395(4) 0.4886(3) 0.3524(2) 0.0240(8) Uani 1 1 d . . . . .
C00K C 0.3253(4) 0.4164(4) 0.3748(2) 0.0253(8) Uani 1 1 d . . . . .
C00L C 0.5318(4) 0.6540(4) 0.2721(2) 0.0247(8) Uani 1 1 d . . . . .
H00L H 0.519144 0.712411 0.231453 0.030 Uiso 1 1 calc R U . . .
C00M C 0.1953(4) 0.4343(4) 0.3387(2) 0.0268(9) Uani 1 1 d . . . . .
H00M H 0.118040 0.388235 0.355007 0.032 Uiso 0.55 1 calc R U P C 1
C00N C 0.1660(4) -0.0194(4) 0.5785(2) 0.0285(9) Uani 1 1 d . . . . .
H00A H 0.238088 -0.075220 0.560941 0.043 Uiso 1 1 calc R U . . .
H00C H 0.078616 -0.064514 0.581574 0.043 Uiso 1 1 calc R U . . .
H00D H 0.192832 0.013310 0.629765 0.043 Uiso 1 1 calc R U . . .
C00O C 0.2378(4) 0.2471(4) 0.4573(2) 0.0265(8) Uani 1 1 d . . . . .
H00O H 0.147197 0.260111 0.435805 0.032 Uiso 0.55 1 calc R U P D 1
C00P C 0.2883(4) 0.5899(4) 0.2548(2) 0.0264(9) Uani 1 1 d . . . . .
H00P H 0.275997 0.646325 0.212978 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.0232(4) 0.6167(4) 0.1858(2) 0.0294(9) Uani 1 1 d . . . . .
H00F H 0.079870 0.595948 0.141734 0.044 Uiso 1 1 calc R U . . .
H00H H 0.047676 0.699299 0.204796 0.044 Uiso 1 1 calc R U . . .
H00I H -0.074776 0.615052 0.169387 0.044 Uiso 1 1 calc R U . . .
C00R C 0.8984(4) 0.1749(4) 0.6335(2) 0.0295(9) Uani 1 1 d . . . . .
H00J H 0.878311 0.093723 0.610683 0.044 Uiso 1 1 calc R U . . .
H00K H 0.839074 0.188471 0.677518 0.044 Uiso 1 1 calc R U . . .
H00N H 0.995591 0.178190 0.651245 0.044 Uiso 1 1 calc R U . . .
C00S C 0.7495(4) 0.8141(4) 0.2416(2) 0.0292(9) Uani 1 1 d . . . . .
H00Q H 0.723123 0.778704 0.190942 0.044 Uiso 1 1 calc R U . . .
H00R H 0.835400 0.861074 0.237441 0.044 Uiso 1 1 calc R U . . .
H00S H 0.675898 0.868939 0.258444 0.044 Uiso 1 1 calc R U . . .
C00T C 0.8302(7) 0.4420(6) 0.4620(4) 0.0213(14) Uani 0.55 1 d . . P E 1
H00T H 0.920079 0.430786 0.484750 0.026 Uiso 0.55 1 calc R U P E 1
C00U C 0.8115(7) 0.5313(6) 0.4065(4) 0.0215(14) Uani 0.55 1 d . . P E 1
H00U H 0.888434 0.579910 0.392457 0.026 Uiso 0.55 1 calc R U P E 1
C00V C 0.1062(9) 0.2828(8) 0.4286(5) 0.0280(19) Uani 0.45 1 d . . P F 2
H00V H 0.027352 0.243445 0.448699 0.034 Uiso 0.45 1 calc R U P F 2
C00W C 0.0862(9) 0.3731(8) 0.3723(5) 0.0272(19) Uani 0.45 1 d . . P F 2
H00W H -0.005703 0.393856 0.356057 0.033 Uiso 0.45 1 calc R U P F 2


_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
O001 C008 1.363(5) . ?
O001 C00S 1.424(5) . ?
O002 C00A 1.370(5) . ?
O002 C00R 1.430(5) . ?
O003 C00I 1.366(5) . ?
O003 C00Q 1.431(5) . ?
O004 C007 1.368(5) . ?
O004 C00N 1.427(5) . ?
C005 C00B 1.392(6) . ?
C005 C00D 1.444(5) . ?
C005 C00J 1.438(5) . ?
C006 C00A 1.422(5) . ?
C006 C00D 1.409(5) . ?
C006 C00T 1.384(8) . ?
C007 C00G 1.375(6) . ?
C007 C00O 1.405(5) . ?
C008 C00B 1.430(5) . ?
C008 C00L 1.380(5) . ?
C009 C00J 1.421(5) . ?
C009 C00L 1.408(5) . ?
C009 C00P 1.428(5) . ?
C00A C00E 1.369(5) . ?
C00B C00U 1.407(8) . ?
C00C C00F 1.425(5) . ?
C00C C00K 1.461(5) . ?
C00C C00O 1.398(6) . ?
C00D C00F 1.426(6) . ?
C00E C00H 1.424(5) . ?
C00F C00H 1.409(5) . ?
C00G C00H 1.416(6) . ?
C00I C00M 1.420(5) . ?
C00I C00P 1.362(6) . ?
C00J C00K 1.419(5) . ?
C00K C00M 1.397(5) . ?
C00M C00W 1.391(10) . ?
C00O C00V 1.404(10) . ?
C00T C00U 1.369(9) . ?
C00V C00W 1.388(13) . ?

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
C008 O001 C00S 117.0(3) . . ?
C00A O002 C00R 116.9(3) . . ?
C00I O003 C00Q 117.0(3) . . ?
C007 O004 C00N 117.9(3) . . ?
C00B C005 C00D 121.0(3) . . ?
C00B C005 C00J 120.5(3) . . ?
C00J C005 C00D 118.5(4) . . ?
C00D C006 C00A 119.2(4) . . ?
C00T C006 C00A 123.9(4) . . ?
C00T C006 C00D 116.9(4) . . ?
O004 C007 C00G 124.9(3) . . ?
O004 C007 C00O 114.6(3) . . ?
C00G C007 C00O 120.5(4) . . ?
O001 C008 C00B 114.9(3) . . ?
O001 C008 C00L 124.4(3) . . ?
C00L C008 C00B 120.7(4) . . ?
C00J C009 C00P 118.9(4) . . ?
C00L C009 C00J 120.3(3) . . ?
C00L C009 C00P 120.8(3) . . ?
O002 C00A C006 113.8(3) . . ?
C00E C00A O002 124.8(3) . . ?
C00E C00A C006 121.4(4) . . ?
C005 C00B C008 119.4(3) . . ?
C005 C00B C00U 116.8(4) . . ?
C00U C00B C008 123.7(4) . . ?
C00F C00C C00K 119.2(4) . . ?
C00O C00C C00F 119.7(3) . . ?
C00O C00C C00K 121.0(4) . . ?
C006 C00D C005 120.2(4) . . ?
C006 C00D C00F 119.7(3) . . ?
C00F C00D C005 120.1(3) . . ?
C00A C00E C00H 120.1(3) . . ?
C00C C00F C00D 121.2(3) . . ?
C00H C00F C00C 119.0(4) . . ?
C00H C00F C00D 119.8(3) . . ?
C007 C00G C00H 120.2(4) . . ?
C00F C00H C00E 119.8(4) . . ?
C00F C00H C00G 120.1(4) . . ?
C00G C00H C00E 120.2(3) . . ?
O003 C00I C00M 114.1(3) . . ?
C00P C00I O003 125.2(3) . . ?
C00P C00I C00M 120.7(4) . . ?
C009 C00J C005 118.5(4) . . ?
C00K C00J C005 121.8(3) . . ?
C00K C00J C009 119.6(4) . . ?
C00J C00K C00C 119.1(4) . . ?
C00M C00K C00C 121.0(4) . . ?
C00M C00K C00J 120.0(4) . . ?
C008 C00L C009 120.4(3) . . ?
C00K C00M C00I 119.9(4) . . ?
C00W C00M C00I 124.1(5) . . ?
C00W C00M C00K 115.6(5) . . ?
C00C C00O C007 120.3(4) . . ?
C00C C00O C00V 115.0(5) . . ?
C00V C00O C007 124.3(5) . . ?
C00I C00P C009 120.8(4) . . ?
C00U C00T C006 123.0(6) . . ?
C00T C00U C00B 122.0(6) . . ?
C00W C00V C00O 122.9(8) . . ?
C00V C00W C00M 122.6(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_250220_mt-benzoperylene_plate_300k
_database_code_depnum_ccdc_archive 'CCDC 2446641'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 S4'
_chemical_formula_sum            'C26 H20 S4'
_chemical_formula_weight         460.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.10100(10)
_cell_length_b                   9.13620(10)
_cell_length_c                   11.3735(2)
_cell_angle_alpha                89.639(2)
_cell_angle_beta                 77.413(2)
_cell_angle_gamma                87.3650(10)
_cell_volume                     516.758(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27264
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.8620
_cell_measurement_theta_min      3.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36569
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.937
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  27.00   0.50    1.20    --   28.00  94.00  69.78   56
  2  ω    -91.00 -23.00   0.50    1.20    --  -48.16 125.00 120.00  136
  3  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00 -90.00  168
  4  ω   -120.00 -40.00   0.50    1.20    --  -48.16 -26.00  16.25  160
  5  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00-180.00  184
  6  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00 -90.00  184
  7  ω   -119.00 -27.00   0.50    1.20    --  -48.16 -77.00-120.00  184
  8  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00 -30.00  168
  9  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00  90.00  168
 10  ω   -119.00 -35.00   0.50    1.20    --  -48.16 -57.00   0.00  168
 11  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00  90.00  238
 12  ω     36.00 119.00   0.50    1.20    --   48.16  57.00  30.00  166
 13  ω     17.00  92.00   0.50    1.20    --   48.16-125.00-180.00  150
 14  ω     41.00 120.00   0.50    1.20    --   48.16  37.00-180.00  158
 15  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00  90.00  238
 16  ω     36.00 119.00   0.50    1.20    --   48.16  57.00-180.00  166
 17  ω     41.00 120.00   0.50    1.20    --   48.16  37.00-180.00  158
 18  ω     28.00 119.00   0.50    1.20    --   48.16  77.00 -30.00  182
 19  ω     41.00 120.00   0.50    1.20    --   48.16  37.00  60.00  158
 20  ω     33.00 124.00   0.50    1.20    --   52.00  74.00 131.36  182
 21  ω     31.00 124.00   0.50    1.20    --   52.00  78.00  82.32  186
 22  ω     31.00 124.00   0.50    1.20    --   52.00  78.00  82.32  186
 23  ω     38.00 128.00   0.50    1.20    --   56.00  72.00  64.27  180
 24  ω     39.00 131.00   0.50    1.20    --   60.00  78.00  34.40  184
 25  ω   -136.00 -48.00   0.50    1.20    --  -64.00 -64.00  79.79  176
 26  ω     44.00 136.00   0.50    1.20    --   64.00  76.00-166.48  184
 27  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00-115.12  172
 28  ω   -139.00 -52.00   0.50    1.20    --  -68.00 -65.00 110.66  174
 29  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00  41.19  172
 30  ω   -139.00 -54.00   0.50    1.20    --  -68.00 -61.00-102.87  170
 31  ω   -139.00 -53.00   0.50    1.20    --  -68.00 -63.00-127.37  172
 32  ω   -144.00 -58.00   0.50    1.20    --  -72.00 -61.00-146.67  172
 33  ω   -144.00 -59.00   0.50    1.20    --  -72.00 -58.00 -65.96  170
 34  ω   -144.00 -55.00   0.50    1.20    --  -72.00 -69.00 -16.43  178
 35  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -61.00 -84.22  172
 36  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -59.00-157.64  172
 37  ω   -148.00 -62.00   0.50    1.20    --  -76.00 -61.00-131.13  172
 38  ω   -148.00 -60.00   0.50    1.20    --  -76.00 -66.00 136.87  176
 39  ω   -148.00 -63.00   0.50    1.20    --  -76.00 -58.00  64.62  170
 40  ω   -148.00 -63.00   0.50    1.20    --  -76.00 -56.00-174.46  170
 41  ω   -148.00 -61.00   0.50    1.20    --  -76.00 -63.00   8.93  174
 42  ω   -152.00 -66.00   0.50    4.00    --  -80.00 -60.00  31.59  172
 43  ω   -152.00 -65.00   0.50    4.00    --  -80.00 -62.00-138.05  174
 44  ω   -152.00 -67.00   0.50    4.00    --  -80.00 -58.00  47.66  170
 45  ω   -152.00 -66.00   0.50    4.00    --  -80.00 -60.00 -73.52  172
 46  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 119.53  172
 47  ω   -156.00 -64.00   0.50    4.00    --  -84.00 -75.00 -11.35  184
 48  ω   -156.00 -71.00   0.50    4.00    --  -84.00 -57.00 106.46  170
 49  ω   -156.00 -65.00   0.50    4.00    --  -84.00 -72.00  -0.02  182
 50  ω   -156.00 -68.00   0.50    4.00    --  -84.00 -65.00   2.43  176
 51  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00-145.57  172
 52  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00-145.57  172
 53  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00  26.78  172
 54  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 119.53  172
 55  ω   -156.00 -70.00   0.50    4.00    --  -84.00 -60.00 -63.83  172
 56  ω   -160.00 -69.00   0.50    4.00    --  -88.00 -73.00 168.42  182
 57  ω   -160.00 -69.00   0.50    4.00    --  -88.00 -73.00 168.42  182
 58  ω   -160.00 -73.00   0.50    4.00    --  -88.00 -62.00 -75.77  174
 59  ω   -160.00 -75.00   0.50    4.00    --  -88.00 -58.00-163.43  170
 60  ω   -160.00 -75.00   0.50    4.00    --  -88.00 -56.00  96.85  170
 61  ω   -164.00 -76.00   0.50    4.00    --  -92.00 -65.00-109.03  176
 62  ω   -164.00 -77.00   0.50    4.00    --  -92.00 -63.00 -67.21  174
 63  ω   -164.00 -77.00   0.50    4.00    --  -92.00 -63.00 -67.21  174
 64  ω   -164.00 -72.00   0.50    4.00    --  -92.00 -74.00   8.40  184
 65  ω   -164.00 -72.00   0.50    4.00    --  -92.00 -74.00   8.40  184
 66  ω   -164.00 -76.00   0.50    4.00    --  -92.00 -65.00-109.03  176
 67  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -59.00 -35.92  172
 68  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -59.00 -35.92  172
 69  ω   -108.00 -25.00   0.50    4.00    --  -97.00  77.00 120.00  166
 70  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-120.00  186
 71  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00-156.72  176
 72  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00-156.72  176
 73  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -60.00  53.30  172
 74  ω   -169.00 -83.00   0.50    4.00    --  -97.00 -60.00  53.30  172
 75  ω   -167.00 -91.00   0.50    4.00    --  -97.00 -99.00   0.00  152
 76  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00  90.00  170
 77  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00  90.00  170
 78  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00  29.71  176
 79  ω   -169.00 -81.00   0.50    4.00    --  -97.00 -64.00  29.71  176
 80  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00  30.00   86
 81  ω   -111.00 -28.00   0.50    4.00    --  -97.00 125.00-180.00  166
 82  ω   -169.00 -80.00   0.50    4.00    --  -97.00 -68.00 -77.16  178
 83  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-120.00  186
 84  ω   -169.00 -80.00   0.50    4.00    --  -97.00 -68.00 -77.16  178
 85  ω   -169.00 -76.00   0.50    4.00    --  -97.00 -77.00-150.00  186
 86  ω   -169.00 -78.00   0.50    4.00    --  -97.00 -73.00 164.01  182
 87  ω   -169.00 -78.00   0.50    4.00    --  -97.00 -73.00 164.01  182
 88  ω     84.00 175.00   0.50    4.00    --  104.77  77.00  60.00  182
 89  ω     36.00 111.00   0.50    4.00    --  104.77-125.00 -60.00  150
 90  ω     36.00 111.00   0.50    4.00    --  104.77-125.00-180.00  150
 91  ω     84.00 175.00   0.50    4.00    --  104.77  77.00 120.00  182
 92  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00   0.00  142
 93  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 150.00   62
 94  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00 -90.00  142
 95  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00  60.00  142
 96  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00  60.00  142
 97  ω     33.00 104.00   0.50    4.00    --  104.77 -77.00 -90.00  142
 98  ω     33.00 104.00   0.50    4.00    --  104.77 -77.00 -90.00  142
 99  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00-150.00  238
100  ω    -23.00  96.00   0.50    1.20    --   48.16   0.00-180.00  238
101  ω    -23.00  81.00   0.50    1.20    --   48.16   0.00-120.00  208
102  ω     28.00 119.00   0.50    1.20    --   48.16  77.00 -60.00  182
103  ω     37.00 128.00   0.50    1.20    --   56.00  73.00 170.18  182
104  ω     38.00 128.00   0.50    1.20    --   56.00  70.00 161.78  180
105  ω     39.00 131.00   0.50    1.20    --   60.00  78.00-168.33  184
106  ω   -136.00 -46.00   0.50    1.20    --  -64.00 -70.00 123.47  180
107  ω   -139.00 -51.00   0.50    1.20    --  -68.00 -67.00 130.86  176
108  ω   -144.00 -55.00   0.50    1.20    --  -72.00 -67.00  -3.17  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741617000
_diffrn_orient_matrix_UB_12      0.0011225000
_diffrn_orient_matrix_UB_13      0.1387536000
_diffrn_orient_matrix_UB_21      0.0841649000
_diffrn_orient_matrix_UB_22      -0.1640314000
_diffrn_orient_matrix_UB_23      0.0011035000
_diffrn_orient_matrix_UB_31      0.2887488000
_diffrn_orient_matrix_UB_32      0.0398250000
_diffrn_orient_matrix_UB_33      0.0028778000
_diffrn_oxdiff_digest_hkl        
;
43e8d28cdd56a1328f9ba05f4a45ac5f93d211
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1967
_reflns_number_total             2065
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.114
_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)+(0.0723P)²+1.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2086
_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. Others
 Fixed Sof: H10(0.5) H3(0.5) C14(0.5) H14(0.5) C2(0.5) H2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C3(H3), C8(H8), C14(H14), C2(H2)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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
S12 S 0.4067(3) 0.83407(14) 0.24944(11) 0.0565(4) Uani 1 1 d . . . . .
S15 S 0.4784(3) 0.70644(19) 0.93843(12) 0.0723(5) Uani 1 1 d . . . . .
C6 C 0.7826(8) 0.6027(5) 0.5364(4) 0.0403(9) Uani 1 1 d . . . . .
C10 C 0.7481(9) 0.6405(5) 0.3270(4) 0.0425(10) Uani 1 1 d . . . . .
H10 H 0.805093 0.617683 0.245618 0.051 Uiso 0.5 1 calc R U P A 2
C1 C 0.9023(9) 0.5354(5) 0.6255(4) 0.0407(9) Uani 1 1 d . . . . .
C7 C 0.5628(9) 0.7055(5) 0.5727(4) 0.0424(10) Uani 1 1 d . . . . .
C9 C 0.4439(9) 0.7765(5) 0.4845(4) 0.0460(10) Uani 1 1 d . . . . .
H9 H 0.302109 0.845154 0.508514 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5337(9) 0.7458(5) 0.3661(4) 0.0422(10) Uani 1 1 d . . . . .
C5 C 0.8734(9) 0.5710(5) 0.4119(4) 0.0409(9) Uani 1 1 d . . . . .
C3 C 0.8064(10) 0.5695(5) 0.7464(4) 0.0460(10) Uani 1 1 d . . . . .
H3 H 0.887556 0.525533 0.804180 0.055 Uiso 0.5 1 calc R U P B 2
C4 C 0.5838(10) 0.6718(5) 0.7824(4) 0.0480(11) Uani 1 1 d . . . . .
C8 C 0.4653(9) 0.7371(5) 0.6966(4) 0.0478(11) Uani 1 1 d . . . . .
H8 H 0.318932 0.802963 0.720335 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1352(11) 0.9520(6) 0.3278(5) 0.0602(14) Uani 1 1 d . . . . .
H13A H 0.041984 0.996687 0.271059 0.090 Uiso 1 1 calc R U . . .
H13B H 0.205118 1.026859 0.369654 0.090 Uiso 1 1 calc R U . . .
H13C H 0.012893 0.895759 0.384728 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2110(13) 0.8430(8) 0.9483(6) 0.0743(18) Uani 1 1 d . . . . .
H16A H 0.277965 0.928014 0.903661 0.111 Uiso 1 1 calc R U . . .
H16B H 0.141819 0.869502 1.031203 0.111 Uiso 1 1 calc R U . . .
H16C H 0.070052 0.804721 0.915440 0.111 Uiso 1 1 calc R U . . .
C14 C 0.8436(19) 0.5998(11) 0.2064(8) 0.046(2) Uani 0.5 1 d . . P C 1
H14 H 0.759418 0.641723 0.148727 0.056 Uiso 0.5 1 calc R U P C 1
C2 C 0.9456(19) 0.4984(10) 0.8306(8) 0.046(2) Uani 0.5 1 d . . P D 1
H2 H 0.889758 0.520338 0.912227 0.055 Uiso 0.5 1 calc R U P D 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
S12 C11 1.773(5) . ?
S12 C13 1.792(5) . ?
S15 C4 1.764(5) . ?
S15 C16 1.791(6) . ?
C6 C1 1.416(6) . ?
C6 C7 1.420(6) . ?
C6 C5 1.418(6) . ?
C10 C11 1.420(6) . ?
C10 C5 1.403(6) . ?
C10 C14 1.399(10) . ?
C1 C5 1.458(6) 2_766 ?
C1 C3 1.388(6) . ?
C7 C9 1.421(6) . ?
C7 C8 1.415(7) . ?
C9 C11 1.351(7) . ?
C3 C4 1.427(6) . ?
C3 C2 1.445(10) . ?
C4 C8 1.375(7) . ?
C14 C2 1.363(13) 2_766 ?

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
C11 S12 C13 104.0(2) . . ?
C4 S15 C16 103.7(3) . . ?
C1 C6 C7 119.0(4) . . ?
C1 C6 C5 122.4(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C10 C11 119.6(4) . . ?
C14 C10 C11 123.4(6) . . ?
C14 C10 C5 116.9(5) . . ?
C6 C1 C5 118.9(4) . 2_766 ?
C3 C1 C6 120.5(4) . . ?
C3 C1 C5 120.6(4) . 2_766 ?
C6 C7 C9 119.8(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 C9 120.5(4) . . ?
C11 C9 C7 121.0(4) . . ?
C10 C11 S12 115.2(4) . . ?
C9 C11 S12 124.1(3) . . ?
C9 C11 C10 120.7(4) . . ?
C6 C5 C1 118.7(4) . 2_766 ?
C10 C5 C6 120.3(4) . . ?
C10 C5 C1 121.0(4) . 2_766 ?
C1 C3 C4 120.3(4) . . ?
C1 C3 C2 116.6(5) . . ?
C4 C3 C2 123.1(5) . . ?
C3 C4 S15 116.3(4) . . ?
C8 C4 S15 124.0(3) . . ?
C8 C4 C3 119.7(4) . . ?
C4 C8 C7 120.9(4) . . ?
C2 C14 C10 123.0(8) 2_766 . ?
C14 C2 C3 121.8(8) 2_766 . ?

_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 2.154
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_231005_mo-benzoperylene_prism_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446637'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
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'
O O 0.0492 0.0322 '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                   10.9983(3)
_cell_length_b                   18.9426(4)
_cell_length_c                   19.1861(3)
_cell_angle_alpha                86.1432(16)
_cell_angle_beta                 75.6762(19)
_cell_angle_gamma                79.232(2)
_cell_volume                     3803.79(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28214
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      77.1570
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73326
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.692
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -38.00   0.50    0.50    --  -47.91 -48.00 152.00  164
  2  ω    -56.00  24.00   0.50    0.50    --  -47.91  48.00 -58.00  160
  3  ω    -23.00  52.00   0.50    0.50    --   47.91 -48.00 152.00  150
  4  ω     38.00 120.00   0.50    0.50    --   47.91  48.00 -58.00  164
  5  ω   -169.00 -87.00   0.50    2.00    --  -97.00 -48.00 152.00  164
  6  ω    -56.00 -25.00   0.50    2.00    --  -97.00  48.00 -58.00   62
  7  ω     95.00 175.00   0.50    2.00    --  104.77  48.00 -58.00  160
  8  ω    -91.00 -23.00   0.50    0.50    --  -47.91 125.00-120.00  136
  9  ω    -91.00 -23.00   0.50    0.50    --  -47.91 125.00  60.00  136
 10  ω     40.00 120.00   0.50    0.50    --   47.91  37.00 150.00  160
 11  ω    -23.00  61.00   0.50    0.50    --   47.91 -57.00  30.00  168
 12  ω   -169.00 -76.00   0.50    2.00    --  -97.00 -77.00-134.28  186
 13  ω   -111.00 -28.00   0.50    2.00    --  -97.00 125.00   0.00  166
 14  ω   -169.00 -89.00   0.50    2.00    --  -97.00 -37.00 -60.00  160
 15  ω    -68.00 -25.00   0.50    2.00    --  -97.00  57.00 120.00   86
 16  ω    -68.00 -25.00   0.50    2.00    --  -97.00  57.00 -90.00   86
 17  ω   -167.00 -91.00   0.50    2.00    --  -97.00 -99.00 120.00  152
 18  ω    -68.00 -25.00   0.50    2.00    --  -97.00  57.00  30.00   86
 19  ω   -169.00 -89.00   0.50    2.00    --  -97.00 -37.00   0.00  160
 20  ω    -68.00 -25.00   0.50    2.00    --  -97.00  57.00 150.00   86
 21  ω   -166.00 -82.00   0.50    2.00    --  -97.00-125.00 150.00  168
 22  ω     36.00 111.00   0.50    2.00    --  104.77-125.00-180.00  150
 23  ω     33.00 105.00   0.50    2.00    --  104.77 -77.00 -90.00  144
 24  ω     97.00 175.00   0.50    2.00    --  104.77  37.00-150.00  156
 25  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00  60.00  142
 26  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00  90.00  142
 27  ω     35.00 107.00   0.50    2.00    --  104.77-104.00-176.35  144
 28  ω     33.00  64.00   0.50    2.00    --  104.77 -57.00-180.00   62
 29  ω     33.00  64.00   0.50    2.00    --  104.77 -57.00 150.00   62
 30  ω     36.00 111.00   0.50    2.00    --  104.77-125.00 -60.00  150
 31  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00   0.00  142
 32  ω     33.00  64.00   0.50    2.00    --  104.77 -57.00 120.00   62
 33  ω     97.00 175.00   0.50    2.00    --  104.77  19.00  60.00  156
 34  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00-120.00  142
 35  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00 -90.00  142
 36  ω     35.00 106.00   0.50    2.00    --  104.77 -99.00 -60.00  142
 37  ω     34.00  64.00   0.50    2.00    --  104.77 -57.00 -60.00   60
 38  ω     51.00  77.00   0.50    2.00    --  104.77 -99.00 120.00   52
 39  ω     33.00  60.00   0.50    2.00    --  104.77 -57.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1228170000
_diffrn_orient_matrix_UB_12      -0.0325253000
_diffrn_orient_matrix_UB_13      0.0202640000
_diffrn_orient_matrix_UB_21      0.0366941000
_diffrn_orient_matrix_UB_22      -0.0358089000
_diffrn_orient_matrix_UB_23      -0.0738276000
_diffrn_orient_matrix_UB_31      0.0718043000
_diffrn_orient_matrix_UB_32      -0.0671737000
_diffrn_orient_matrix_UB_33      0.0317541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11748
_reflns_number_total             15576
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.025
_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)+(0.0743P)²+1.1698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1630
_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. Others
 Fixed Sof: H42(0.25) H3(0.75) H79(0.4) H34(0.75) H71(0.4) H65(0.6) H62(0.6)
 H22(0.25) H49(0.75) H10(0.25) H39(0.25) H111(0.4) H94(0.6) H15(0.75) H100(0.4)
 H105(0.6) C41(0.75) H41(0.75) C40(0.75) H40(0.75) C23(0.75) H23(0.75)
 C24(0.75) H24(0.75) C92(0.75) H92A(0.75) H92B(0.75) H92C(0.75) C109(0.6)
 H109(0.6) C110(0.6) H110(0.6) C77(0.6) H77(0.6) C78(0.6) H78(0.6) C64(0.4)
 H64(0.4) C93(0.4) H93(0.4) C63(0.4) H63(0.4) C106(0.4) H106(0.4) C18(0.25)
 H18(0.25) C25(0.25) H25(0.25) C27(0.25) H27(0.25) C29(0.25) H29(0.25)
 C47(0.25) H47A(0.25) H47B(0.25) H47C(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C3(H3), C79(H79), C34(H34), C32(H32), C71(H71), C65(H65), C62(H62),
 C22(H22), C49(H49), C5(H5), C45(H45), C67(H67), C10(H10), C39(H39), C81(H81),
 C20(H20), C83(H83), C53(H53), C111(H111), C94(H94), C15(H15), C69(H69),
 C51(H51), C100(H100), C113(H113), C12(H12), C96(H96), C105(H105), C115(H115),
 C17(H17), C98(H98), C41(H41), C40(H40), C23(H23), C24(H24), C109(H109),
 C110(H110), C77(H77), C78(H78), C64(H64), C93(H93), C63(H63), C106(H106),
 C18(H18), C25(H25), C27(H27), C29(H29)
3.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C30(H30A,H30B,H30C), C86(H86A,H86B,H86C), C48(H48A,H48B,
 H48C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C88(H88A,H88B,H88C), C26(H26A,
 H26B,H26C), C118(H11A,H11B,H11C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C),
 C90(H90A,H90B,H90C), C124(H12A,H12B,H12C), C120(H12D,H12E,H12F), C92(H92A,H92B,
 H92C), C122(H12G,H12H,H12I), C47(H47A,H47B,H47C)
;
_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
O29 O 0.25586(15) 0.13591(7) 0.08964(9) 0.0667(4) Uani 1 1 d . . . . .
O59 O -0.92847(13) 0.63004(7) 0.59422(9) 0.0653(4) Uani 1 1 d . . . . .
O47 O -0.27085(14) 0.68671(7) 0.52984(8) 0.0657(4) Uani 1 1 d . . . . .
O57 O -0.07847(15) 0.33065(8) 0.60521(9) 0.0723(4) Uani 1 1 d . . . . .
O85 O 0.29921(15) 0.02570(8) 0.64571(7) 0.0670(4) Uani 1 1 d . . . . .
O87 O -0.38572(15) 0.09974(9) 0.67358(8) 0.0702(4) Uani 1 1 d . . . . .
O91 O -0.27049(16) 0.16861(9) 0.30516(8) 0.0714(4) Uani 1 1 d . . . . .
O27 O -0.38982(15) -0.17924(8) 0.10701(9) 0.0734(4) Uani 1 1 d . . . . .
O89 O 0.41167(14) 0.09780(10) 0.28226(8) 0.0755(4) Uani 1 1 d . . . . .
O55 O -0.73427(16) 0.27009(8) 0.66339(10) 0.0756(4) Uani 1 1 d . . . . .
O25 O -0.38506(15) 0.17896(8) 0.03138(9) 0.0753(4) Uani 1 1 d . . . . .
O117 O 0.52035(15) 0.44842(9) -0.13268(8) 0.0748(4) Uani 1 1 d . . . . .
O18 O 0.24866(17) -0.22380(8) 0.17021(10) 0.0816(5) Uani 1 1 d . . . . .
O123 O -0.32642(15) 0.36469(9) 0.17213(8) 0.0757(4) Uani 1 1 d . . . . .
O119 O -0.10688(17) 0.43761(10) -0.19102(8) 0.0828(5) Uani 1 1 d . . . . .
C44 C -0.54415(18) 0.55277(9) 0.58295(9) 0.0452(4) Uani 1 1 d . . . . .
O121 O 0.30870(19) 0.35846(12) 0.22437(9) 0.0969(6) Uani 1 1 d . . . . .
C76 C -0.01104(18) 0.08224(9) 0.55212(9) 0.0472(4) Uani 1 1 d . . . . .
C38 C -0.37180(18) 0.45117(9) 0.59399(9) 0.0469(4) Uani 1 1 d . . . . .
C75 C 0.11734(18) 0.07601(9) 0.51031(9) 0.0474(4) Uani 1 1 d . . . . .
C73 C 0.03578(18) 0.10944(9) 0.40110(9) 0.0474(4) Uani 1 1 d . . . . .
C43 C -0.41234(18) 0.52583(9) 0.57867(9) 0.0460(4) Uani 1 1 d . . . . .
C7 C -0.06441(18) 0.05184(10) 0.08303(9) 0.0491(4) Uani 1 1 d . . . . .
C31 C -0.58342(18) 0.62706(9) 0.56901(9) 0.0479(4) Uani 1 1 d . . . . .
C61 C -0.11678(18) 0.10113(9) 0.51987(9) 0.0482(4) Uani 1 1 d . . . . .
C36 C -0.59500(18) 0.43079(9) 0.61596(9) 0.0475(4) Uani 1 1 d . . . . .
C14 C -0.06552(19) -0.09705(10) 0.11357(9) 0.0510(4) Uani 1 1 d . . . . .
C37 C -0.46416(19) 0.40484(9) 0.61285(9) 0.0479(4) Uani 1 1 d . . . . .
C9 C -0.17339(19) -0.05297(10) 0.09459(9) 0.0509(4) Uani 1 1 d . . . . .
C35 C -0.63660(18) 0.50710(9) 0.60099(9) 0.0469(4) Uani 1 1 d . . . . .
C8 C -0.17282(18) 0.02223(10) 0.07938(9) 0.0500(4) Uani 1 1 d . . . . .
C74 C -0.09259(18) 0.11511(9) 0.44247(9) 0.0469(4) Uani 1 1 d . . . . .
C42 C -0.32225(18) 0.57183(9) 0.55973(9) 0.0492(4) Uani 1 1 d . . . . .
H42 H -0.236137 0.554147 0.555911 0.059 Uiso 0.25 1 calc R U P A 2
C68 C 0.05950(19) 0.12407(10) 0.32577(10) 0.0515(4) Uani 1 1 d . . . . .
C82 C -0.03366(19) 0.06987(9) 0.62776(9) 0.0508(4) Uani 1 1 d . . . . .
C2 C 0.04382(18) 0.00837(9) 0.10101(9) 0.0492(4) Uani 1 1 d . . . . .
C33 C -0.80081(18) 0.60937(10) 0.58996(10) 0.0511(4) Uani 1 1 d . . . . .
C52 C -0.4231(2) 0.33109(10) 0.62800(10) 0.0526(4) Uani 1 1 d . . . . .
C3 C 0.14718(19) 0.03978(10) 0.10258(10) 0.0531(4) Uani 1 1 d . . . . .
H3 H 0.218546 0.011563 0.114164 0.064 Uiso 0.75 1 calc R U P B 1
C72 C 0.14069(18) 0.09010(9) 0.43378(9) 0.0481(4) Uani 1 1 d . . . . .
C4 C 0.1464(2) 0.11312(10) 0.08709(10) 0.0531(4) Uani 1 1 d . . . . .
C79 C 0.21859(19) 0.05708(9) 0.54372(10) 0.0512(4) Uani 1 1 d . . . . .
H79 H 0.302307 0.052712 0.516673 0.061 Uiso 0.4 1 calc R U P C 2
C1 C 0.04306(19) -0.06833(10) 0.11699(9) 0.0510(4) Uani 1 1 d . . . . .
C6 C -0.06488(19) 0.12647(10) 0.06805(9) 0.0520(4) Uani 1 1 d . . . . .
C34 C -0.76329(19) 0.53605(10) 0.60391(10) 0.0511(4) Uani 1 1 d . . . . .
H34 H -0.824172 0.506335 0.615298 0.061 Uiso 0.75 1 calc R U P D 1
C32 C -0.71256(19) 0.65444(9) 0.57328(10) 0.0513(4) Uani 1 1 d . . . . .
H32 H -0.738609 0.703181 0.564822 0.062 Uiso 1 1 calc R U . . .
C46 C -0.36573(19) 0.64663(10) 0.54640(10) 0.0522(4) Uani 1 1 d . . . . .
C71 C 0.26530(19) 0.08526(10) 0.39203(10) 0.0535(4) Uani 1 1 d . . . . .
H71 H 0.334027 0.071402 0.413032 0.064 Uiso 0.4 1 calc R U P E 2
C108 C 0.1427(2) 0.41804(10) -0.05661(10) 0.0575(5) Uani 1 1 d . . . . .
C65 C -0.19238(19) 0.13441(10) 0.40836(10) 0.0514(4) Uani 1 1 d . . . . .
H65 H -0.276206 0.137706 0.435019 0.062 Uiso 0.6 1 calc R U P F 1
C62 C -0.2398(2) 0.10613(10) 0.56252(10) 0.0534(4) Uani 1 1 d . . . . .
H62 H -0.309042 0.118003 0.541643 0.064 Uiso 0.6 1 calc R U P G 1
C54 C -0.2053(2) 0.34980(10) 0.60796(11) 0.0568(5) Uani 1 1 d . . . . .
C22 C -0.27811(19) 0.06596(11) 0.06069(10) 0.0548(4) Uani 1 1 d . . . . .
H22 H -0.347939 0.046564 0.057064 0.066 Uiso 0.25 1 calc R U P H 2
C84 C -0.2604(2) 0.09321(10) 0.63776(10) 0.0557(5) Uani 1 1 d . . . . .
C49 C -0.6798(2) 0.38288(10) 0.63252(10) 0.0538(4) Uani 1 1 d . . . . .
H49 H -0.765383 0.399306 0.633562 0.065 Uiso 0.75 1 calc R U P I 1
C5 C 0.0415(2) 0.15622(10) 0.07104(10) 0.0548(4) Uani 1 1 d . . . . .
H5 H 0.040875 0.205142 0.062141 0.066 Uiso 1 1 calc R U . . .
C45 C -0.49056(19) 0.67277(9) 0.55128(10) 0.0523(4) Uani 1 1 d . . . . .
H45 H -0.516290 0.721562 0.542895 0.063 Uiso 1 1 calc R U . . .
C80 C 0.1923(2) 0.04449(10) 0.61983(10) 0.0540(4) Uani 1 1 d . . . . .
C21 C -0.2762(2) 0.14121(11) 0.04725(11) 0.0583(5) Uani 1 1 d . . . . .
C67 C -0.0436(2) 0.14342(10) 0.29285(10) 0.0557(5) Uani 1 1 d . . . . .
H67 H -0.028146 0.152453 0.243478 0.067 Uiso 1 1 calc R U . . .
C107 C 0.2269(2) 0.41301(10) -0.01035(10) 0.0578(5) Uani 1 1 d . . . . .
C66 C -0.1669(2) 0.14902(10) 0.33332(10) 0.0542(4) Uani 1 1 d . . . . .
C10 C -0.28013(19) -0.08236(11) 0.09189(10) 0.0553(4) Uani 1 1 d . . . . .
H10 H -0.350065 -0.053804 0.079074 0.066 Uiso 0.25 1 calc R U P J 2
C13 C -0.0671(2) -0.17119(10) 0.12896(10) 0.0573(5) Uani 1 1 d . . . . .
C39 C -0.24298(19) 0.42456(10) 0.59055(10) 0.0512(4) Uani 1 1 d . . . . .
H39 H -0.182761 0.454591 0.577261 0.061 Uiso 0.25 1 calc R U P K 2
C81 C 0.0707(2) 0.05136(10) 0.66030(10) 0.0549(4) Uani 1 1 d . . . . .
H81 H 0.055758 0.043824 0.709866 0.066 Uiso 1 1 calc R U . . .
C20 C -0.1742(2) 0.17007(11) 0.05075(10) 0.0577(5) Uani 1 1 d . . . . .
H20 H -0.175586 0.219032 0.041733 0.069 Uiso 1 1 calc R U . . .
C50 C -0.6388(2) 0.31022(10) 0.64768(11) 0.0574(5) Uani 1 1 d . . . . .
C83 C -0.1600(2) 0.07609(10) 0.66950(10) 0.0562(5) Uani 1 1 d . . . . .
H83 H -0.175197 0.068467 0.719061 0.067 Uiso 1 1 calc R U . . .
C11 C -0.2794(2) -0.15754(11) 0.10933(11) 0.0603(5) Uani 1 1 d . . . . .
C53 C -0.2922(2) 0.30510(10) 0.62536(11) 0.0590(5) Uani 1 1 d . . . . .
H53 H -0.265569 0.256841 0.635682 0.071 Uiso 1 1 calc R U . . .
C104 C 0.0138(2) 0.40942(10) -0.03003(10) 0.0587(5) Uani 1 1 d . . . . .
C111 C 0.3524(2) 0.42449(10) -0.03735(11) 0.0586(5) Uani 1 1 d . . . . .
H111 H 0.406690 0.422548 -0.006764 0.070 Uiso 0.4 1 calc R U P L 2
C70 C 0.28615(19) 0.10177(11) 0.31689(10) 0.0570(5) Uani 1 1 d . . . . .
C94 C -0.1582(2) 0.38549(10) 0.07560(11) 0.0598(5) Uani 1 1 d . . . . .
H94 H -0.214923 0.390108 0.046076 0.072 Uiso 0.6 1 calc R U P M 1
C15 C 0.1450(2) -0.11351(10) 0.13524(11) 0.0577(5) Uani 1 1 d . . . . .
H15 H 0.217075 -0.095205 0.136714 0.069 Uiso 0.75 1 calc R U P N 1
C103 C -0.0327(2) 0.39356(10) 0.04623(10) 0.0579(5) Uani 1 1 d . . . . .
C16 C 0.1417(2) -0.18639(11) 0.15156(11) 0.0628(5) Uani 1 1 d . . . . .
C102 C 0.0530(2) 0.38643(10) 0.09194(10) 0.0591(5) Uani 1 1 d . . . . .
C69 C 0.1868(2) 0.11999(11) 0.28485(10) 0.0578(5) Uani 1 1 d . . . . .
H69 H 0.202738 0.129863 0.235607 0.069 Uiso 1 1 calc R U . . .
C101 C 0.1812(2) 0.39624(10) 0.06523(10) 0.0596(5) Uani 1 1 d . . . . .
C51 C -0.5132(2) 0.28446(10) 0.64562(11) 0.0585(5) Uani 1 1 d . . . . .
H51 H -0.487063 0.236128 0.655837 0.070 Uiso 1 1 calc R U . . .
C114 C 0.1891(2) 0.43295(10) -0.13113(11) 0.0598(5) Uani 1 1 d . . . . .
C100 C 0.2636(2) 0.38880(12) 0.11125(11) 0.0656(5) Uani 1 1 d . . . . .
H100 H 0.346670 0.396997 0.094205 0.079 Uiso 0.4 1 calc R U P O 2
C113 C 0.3173(2) 0.44245(11) -0.15775(11) 0.0616(5) Uani 1 1 d . . . . .
H113 H 0.347992 0.450967 -0.206699 0.074 Uiso 1 1 calc R U . . .
C12 C -0.1765(2) -0.20006(11) 0.12611(11) 0.0622(5) Uani 1 1 d . . . . .
H12 H -0.177316 -0.248747 0.135902 0.075 Uiso 1 1 calc R U . . .
C97 C 0.0089(2) 0.36953(11) 0.16621(11) 0.0624(5) Uani 1 1 d . . . . .
C116 C -0.0183(2) 0.43149(12) -0.15112(11) 0.0650(5) Uani 1 1 d . . . . .
C96 C -0.1190(2) 0.36209(12) 0.19412(11) 0.0657(5) Uani 1 1 d . . . . .
H96 H -0.147831 0.351534 0.242799 0.079 Uiso 1 1 calc R U . . .
C112 C 0.3958(2) 0.43928(11) -0.11281(11) 0.0613(5) Uani 1 1 d . . . . .
C105 C -0.0663(2) 0.41720(11) -0.07679(11) 0.0629(5) Uani 1 1 d . . . . .
H105 H -0.151520 0.413043 -0.059387 0.075 Uiso 0.6 1 calc R U P P 1
C115 C 0.1060(2) 0.43850(12) -0.17732(11) 0.0642(5) Uani 1 1 d . . . . .
H115 H 0.136370 0.447041 -0.226294 0.077 Uiso 1 1 calc R U . . .
C95 C -0.2008(2) 0.37034(11) 0.14993(11) 0.0622(5) Uani 1 1 d . . . . .
C17 C 0.0384(2) -0.21518(11) 0.14797(12) 0.0644(5) Uani 1 1 d . . . . .
H17 H 0.037825 -0.263846 0.158081 0.077 Uiso 1 1 calc R U . . .
C98 C 0.0953(2) 0.36019(13) 0.21156(11) 0.0693(6) Uani 1 1 d . . . . .
H98 H 0.067232 0.348343 0.259989 0.083 Uiso 1 1 calc R U . . .
C41 C -0.1937(2) 0.54274(12) 0.55450(12) 0.0463(5) Uani 0.75 1 d . . P Q 1
H41 H -0.132993 0.572443 0.540689 0.056 Uiso 0.75 1 calc R U P Q 1
C40 C -0.1555(2) 0.47185(12) 0.56921(12) 0.0461(5) Uani 0.75 1 d . . P Q 1
H40 H -0.069252 0.454305 0.565020 0.055 Uiso 0.75 1 calc R U P Q 1
C60 C -0.9720(2) 0.70344(11) 0.57840(13) 0.0693(6) Uani 1 1 d . . . . .
H60A H -0.922665 0.716845 0.532430 0.104 Uiso 1 1 calc R U . . .
H60B H -0.962660 0.732930 0.614853 0.104 Uiso 1 1 calc R U . . .
H60C H -1.060218 0.710117 0.577228 0.104 Uiso 1 1 calc R U . . .
C99 C 0.2182(3) 0.36834(14) 0.18514(11) 0.0723(6) Uani 1 1 d . . . . .
C30 C 0.2614(2) 0.21005(12) 0.07614(14) 0.0725(6) Uani 1 1 d . . . . .
H30A H 0.246094 0.223837 0.029577 0.109 Uiso 1 1 calc R U . . .
H30B H 0.344269 0.218425 0.077469 0.109 Uiso 1 1 calc R U . . .
H30C H 0.197750 0.237989 0.112258 0.109 Uiso 1 1 calc R U . . .
C23 C -0.3820(2) 0.03394(14) 0.05654(13) 0.0520(6) Uani 0.75 1 d . . P R 1
H23 H -0.451751 0.062205 0.043272 0.062 Uiso 0.75 1 calc R U P R 1
C24 C -0.3827(2) -0.03727(14) 0.07146(13) 0.0520(6) Uani 0.75 1 d . . P R 1
H24 H -0.452800 -0.056496 0.068032 0.062 Uiso 0.75 1 calc R U P R 1
C86 C 0.2830(3) 0.01266(13) 0.72083(12) 0.0758(6) Uani 1 1 d . . . . .
H86A H 0.364953 -0.001581 0.731599 0.114 Uiso 1 1 calc R U . . .
H86B H 0.233891 -0.024964 0.735732 0.114 Uiso 1 1 calc R U . . .
H86C H 0.239201 0.055716 0.746013 0.114 Uiso 1 1 calc R U . . .
C48 C -0.3079(3) 0.76214(11) 0.52275(15) 0.0770(7) Uani 1 1 d . . . . .
H48A H -0.349160 0.772710 0.483691 0.115 Uiso 1 1 calc R U . . .
H48B H -0.233857 0.784530 0.513211 0.115 Uiso 1 1 calc R U . . .
H48C H -0.365802 0.780249 0.566544 0.115 Uiso 1 1 calc R U . . .
C56 C -0.7018(3) 0.19600(12) 0.67868(15) 0.0784(7) Uani 1 1 d . . . . .
H56A H -0.640790 0.173408 0.637983 0.118 Uiso 1 1 calc R U . . .
H56B H -0.776967 0.174548 0.688592 0.118 Uiso 1 1 calc R U . . .
H56C H -0.665655 0.189654 0.719850 0.118 Uiso 1 1 calc R U . . .
C58 C -0.0311(3) 0.25741(12) 0.62061(16) 0.0828(7) Uani 1 1 d . . . . .
H58A H -0.042315 0.227369 0.585144 0.124 Uiso 1 1 calc R U . . .
H58B H -0.077067 0.243770 0.667421 0.124 Uiso 1 1 calc R U . . .
H58C H 0.057845 0.251786 0.619636 0.124 Uiso 1 1 calc R U . . .
C88 C -0.4133(3) 0.08954(16) 0.74972(12) 0.0821(7) Uani 1 1 d . . . . .
H88A H -0.371330 0.042766 0.761532 0.123 Uiso 1 1 calc R U . . .
H88B H -0.503703 0.093380 0.768261 0.123 Uiso 1 1 calc R U . . .
H88C H -0.383514 0.125598 0.770683 0.123 Uiso 1 1 calc R U . . .
C26 C -0.3924(3) 0.25412(13) 0.02041(17) 0.0888(8) Uani 1 1 d . . . . .
H26A H -0.323431 0.263621 -0.018684 0.133 Uiso 1 1 calc R U . . .
H26B H -0.386653 0.275152 0.063373 0.133 Uiso 1 1 calc R U . . .
H26C H -0.472101 0.274581 0.009090 0.133 Uiso 1 1 calc R U . . .
C118 C 0.5699(2) 0.46852(15) -0.20534(14) 0.0861(8) Uani 1 1 d . . . . .
H11A H 0.656380 0.475259 -0.211527 0.129 Uiso 1 1 calc R U . . .
H11B H 0.519286 0.512544 -0.217229 0.129 Uiso 1 1 calc R U . . .
H11C H 0.567697 0.431347 -0.236392 0.129 Uiso 1 1 calc R U . . .
C19 C 0.2556(3) -0.29856(13) 0.18482(16) 0.0892(8) Uani 1 1 d . . . . .
H19A H 0.250220 -0.321834 0.143022 0.134 Uiso 1 1 calc R U . . .
H19B H 0.186208 -0.306485 0.224381 0.134 Uiso 1 1 calc R U . . .
H19C H 0.334975 -0.318020 0.196959 0.134 Uiso 1 1 calc R U . . .
C28 C -0.4018(3) -0.25153(13) 0.12804(16) 0.0860(8) Uani 1 1 d . . . . .
H28A H -0.337093 -0.283594 0.096213 0.129 Uiso 1 1 calc R U . . .
H28B H -0.484378 -0.259494 0.125716 0.129 Uiso 1 1 calc R U . . .
H28C H -0.392034 -0.260316 0.176389 0.129 Uiso 1 1 calc R U . . .
C90 C 0.4397(3) 0.12049(18) 0.20906(13) 0.0912(8) Uani 1 1 d . . . . .
H90A H 0.404571 0.092336 0.181827 0.137 Uiso 1 1 calc R U . . .
H90B H 0.530477 0.114195 0.190664 0.137 Uiso 1 1 calc R U . . .
H90C H 0.403204 0.170303 0.205084 0.137 Uiso 1 1 calc R U . . .
C124 C -0.3779(3) 0.36118(17) 0.24863(13) 0.0939(9) Uani 1 1 d . . . . .
H12A H -0.359987 0.400893 0.270610 0.141 Uiso 1 1 calc R U . . .
H12B H -0.339607 0.316881 0.267905 0.141 Uiso 1 1 calc R U . . .
H12C H -0.468448 0.363433 0.258432 0.141 Uiso 1 1 calc R U . . .
C120 C -0.0652(3) 0.4505(2) -0.26651(13) 0.1009(10) Uani 1 1 d . . . . .
H12D H -0.029254 0.493677 -0.274744 0.151 Uiso 1 1 calc R U . . .
H12E H -0.136412 0.455877 -0.288135 0.151 Uiso 1 1 calc R U . . .
H12F H -0.001823 0.410728 -0.287472 0.151 Uiso 1 1 calc R U . . .
C92 C -0.2547(3) 0.17918(16) 0.23097(14) 0.0641(7) Uani 0.75 1 d . . P S 2
H92A H -0.212558 0.135161 0.207096 0.096 Uiso 0.75 1 calc R U P S 2
H92B H -0.203994 0.215884 0.214571 0.096 Uiso 0.75 1 calc R U P S 2
H92C H -0.336567 0.193756 0.220210 0.096 Uiso 0.75 1 calc R U P S 2
C122 C 0.2723(3) 0.3314(2) 0.29661(14) 0.1108(11) Uani 1 1 d . . . . .
H12G H 0.207256 0.366442 0.324717 0.166 Uiso 1 1 calc R U . . .
H12H H 0.345089 0.322037 0.317127 0.166 Uiso 1 1 calc R U . . .
H12I H 0.240006 0.287758 0.296417 0.166 Uiso 1 1 calc R U . . .
C109 C 0.3823(3) 0.40476(17) 0.08142(17) 0.0533(7) Uani 0.6 1 d . . P T 1
H109 H 0.437380 0.403995 0.111349 0.064 Uiso 0.6 1 calc R U P T 1
C110 C 0.4245(3) 0.42183(16) 0.00987(17) 0.0517(7) Uani 0.6 1 d . . P T 1
H110 H 0.506547 0.431928 -0.006381 0.062 Uiso 0.6 1 calc R U P T 1
C77 C 0.3651(3) 0.06354(17) 0.42819(17) 0.0526(7) Uani 0.6 1 d . . P U 1
H77 H 0.449094 0.057749 0.401372 0.063 Uiso 0.6 1 calc R U P U 1
C78 C 0.3420(3) 0.05078(16) 0.50126(16) 0.0511(7) Uani 0.6 1 d . . P U 1
H78 H 0.410411 0.037693 0.522650 0.061 Uiso 0.6 1 calc R U P U 1
C64 C -0.3146(5) 0.1350(3) 0.4504(3) 0.0608(12) Uani 0.4 1 d . . P V 2
H64 H -0.382929 0.144339 0.428692 0.073 Uiso 0.4 1 calc R U P V 2
C93 C -0.2289(5) 0.3969(3) 0.0316(3) 0.0598(12) Uani 0.4 1 d . . P W 2
H93 H -0.315227 0.395424 0.048999 0.072 Uiso 0.4 1 calc R U P W 2
C63 C -0.3382(5) 0.1218(3) 0.5255(3) 0.0629(13) Uani 0.4 1 d . . P V 2
H63 H -0.421987 0.123410 0.551590 0.075 Uiso 0.4 1 calc R U P V 2
C106 C -0.1844(6) 0.4118(3) -0.0421(3) 0.0659(13) Uani 0.4 1 d . . P W 2
H106 H -0.244585 0.418521 -0.069635 0.079 Uiso 0.4 1 calc R U P W 2
C18 C 0.2499(12) -0.0064(6) 0.1129(6) 0.088(3) Uani 0.25 1 d . . P X 2
H18 H 0.324495 0.010909 0.110914 0.106 Uiso 0.25 1 calc R U P X 2
C25 C 0.2484(12) -0.0840(7) 0.1275(7) 0.095(3) Uani 0.25 1 d . . P X 2
H25 H 0.323974 -0.113837 0.131394 0.114 Uiso 0.25 1 calc R U P X 2
C27 C -0.7930(12) 0.4111(7) 0.6221(6) 0.093(3) Uani 0.25 1 d . . P Y 2
H27 H -0.849393 0.380064 0.622323 0.112 Uiso 0.25 1 calc R U P Y 2
C29 C -0.8365(11) 0.4885(6) 0.6099(6) 0.087(3) Uani 0.25 1 d . . P Y 2
H29 H -0.920215 0.503856 0.606475 0.104 Uiso 0.25 1 calc R U P Y 2
C47 C -0.3800(12) 0.1689(8) 0.3321(7) 0.103(4) Uani 0.25 1 d . . P S 1
H47A H -0.390669 0.122768 0.354180 0.154 Uiso 0.25 1 calc R U P S 1
H47B H -0.428049 0.179155 0.296021 0.154 Uiso 0.25 1 calc R U P S 1
H47C H -0.409988 0.205187 0.368070 0.154 Uiso 0.25 1 calc R U P S 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
O29 C4 1.365(2) . ?
O29 C30 1.421(2) . ?
O59 C33 1.369(2) . ?
O59 C60 1.422(2) . ?
O47 C46 1.366(2) . ?
O47 C48 1.418(2) . ?
O57 C54 1.363(3) . ?
O57 C58 1.426(3) . ?
O85 C80 1.365(2) . ?
O85 C86 1.418(2) . ?
O87 C84 1.366(2) . ?
O87 C88 1.424(3) . ?
O91 C66 1.359(2) . ?
O91 C92 1.396(3) . ?
O91 C47 1.187(13) . ?
O27 C11 1.364(3) . ?
O27 C28 1.422(3) . ?
O89 C70 1.366(2) . ?
O89 C90 1.416(3) . ?
O55 C50 1.372(2) . ?
O55 C56 1.412(2) . ?
O25 C21 1.367(2) . ?
O25 C26 1.415(3) . ?
O117 C112 1.368(3) . ?
O117 C118 1.420(3) . ?
O18 C16 1.370(3) . ?
O18 C19 1.417(3) . ?
O123 C95 1.364(3) . ?
O123 C124 1.438(3) . ?
O119 C116 1.365(3) . ?
O119 C120 1.426(3) . ?
C44 C43 1.428(3) . ?
C44 C31 1.420(2) . ?
C44 C35 1.420(3) . ?
O121 C99 1.369(3) . ?
O121 C122 1.432(3) . ?
C76 C75 1.429(3) . ?
C76 C61 1.426(3) . ?
C76 C82 1.421(2) . ?
C38 C43 1.435(2) . ?
C38 C37 1.429(3) . ?
C38 C39 1.399(3) . ?
C75 C72 1.442(2) . ?
C75 C79 1.397(3) . ?
C73 C74 1.427(3) . ?
C73 C68 1.421(2) . ?
C73 C72 1.424(3) . ?
C43 C42 1.405(3) . ?
C7 C8 1.427(3) . ?
C7 C2 1.419(3) . ?
C7 C6 1.423(3) . ?
C31 C32 1.402(3) . ?
C31 C45 1.424(3) . ?
C61 C74 1.457(2) . ?
C61 C62 1.387(3) . ?
C36 C37 1.419(3) . ?
C36 C35 1.464(2) . ?
C36 C49 1.388(3) . ?
C14 C9 1.428(3) . ?
C14 C1 1.419(3) . ?
C14 C13 1.418(3) . ?
C37 C52 1.419(2) . ?
C9 C8 1.436(3) . ?
C9 C10 1.403(3) . ?
C35 C34 1.388(3) . ?
C8 C22 1.401(3) . ?
C74 C65 1.393(3) . ?
C42 C46 1.436(3) . ?
C42 C41 1.400(3) . ?
C68 C67 1.410(3) . ?
C68 C69 1.417(3) . ?
C82 C81 1.416(3) . ?
C82 C83 1.410(3) . ?
C2 C3 1.385(3) . ?
C2 C1 1.466(3) . ?
C33 C34 1.400(3) . ?
C33 C32 1.376(3) . ?
C52 C53 1.422(3) . ?
C52 C51 1.413(3) . ?
C3 C4 1.400(3) . ?
C3 C18 1.342(12) . ?
C72 C71 1.396(3) . ?
C4 C5 1.372(3) . ?
C79 C80 1.429(3) . ?
C79 C78 1.388(4) . ?
C1 C15 1.381(3) . ?
C6 C5 1.405(3) . ?
C6 C20 1.424(3) . ?
C34 C29 1.298(11) . ?
C46 C45 1.352(3) . ?
C71 C70 1.425(3) . ?
C71 C77 1.423(4) . ?
C108 C107 1.419(3) . ?
C108 C104 1.420(3) . ?
C108 C114 1.422(3) . ?
C65 C66 1.415(3) . ?
C65 C64 1.385(6) . ?
C62 C84 1.417(3) . ?
C62 C63 1.413(6) . ?
C54 C39 1.440(3) . ?
C54 C53 1.359(3) . ?
C22 C21 1.435(3) . ?
C22 C23 1.411(3) . ?
C84 C83 1.366(3) . ?
C49 C50 1.401(3) . ?
C49 C27 1.317(13) . ?
C80 C81 1.358(3) . ?
C21 C20 1.354(3) . ?
C67 C66 1.374(3) . ?
C107 C111 1.402(3) . ?
C107 C101 1.447(3) . ?
C10 C11 1.440(3) . ?
C10 C24 1.403(3) . ?
C13 C12 1.426(3) . ?
C13 C17 1.407(3) . ?
C39 C40 1.405(3) . ?
C50 C51 1.368(3) . ?
C11 C12 1.356(3) . ?
C104 C103 1.456(3) . ?
C104 C105 1.388(3) . ?
C111 C112 1.434(3) . ?
C111 C110 1.337(4) . ?
C70 C69 1.361(3) . ?
C94 C103 1.389(3) . ?
C94 C95 1.414(3) . ?
C94 C93 1.266(6) . ?
C15 C16 1.400(3) . ?
C15 C25 1.331(13) . ?
C103 C102 1.422(3) . ?
C16 C17 1.367(3) . ?
C102 C101 1.418(3) . ?
C102 C97 1.422(3) . ?
C101 C100 1.397(3) . ?
C114 C113 1.417(3) . ?
C114 C115 1.408(3) . ?
C100 C99 1.434(3) . ?
C100 C109 1.371(4) . ?
C113 C112 1.354(3) . ?
C97 C96 1.405(3) . ?
C97 C98 1.421(3) . ?
C116 C105 1.419(3) . ?
C116 C115 1.364(3) . ?
C96 C95 1.364(3) . ?
C105 C106 1.324(6) . ?
C98 C99 1.355(3) . ?
C41 C40 1.362(3) . ?
C23 C24 1.361(4) . ?
C109 C110 1.373(4) . ?
C77 C78 1.375(4) . ?
C64 C63 1.412(7) . ?
C93 C106 1.405(7) . ?
C18 C25 1.480(16) . ?
C27 C29 1.476(16) . ?

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 O29 C30 117.95(17) . . ?
C33 O59 C60 117.16(16) . . ?
C46 O47 C48 117.12(17) . . ?
C54 O57 C58 117.90(18) . . ?
C80 O85 C86 117.91(18) . . ?
C84 O87 C88 117.37(18) . . ?
C66 O91 C92 120.0(2) . . ?
C47 O91 C66 130.1(7) . . ?
C11 O27 C28 117.61(19) . . ?
C70 O89 C90 117.41(18) . . ?
C50 O55 C56 118.11(18) . . ?
C21 O25 C26 117.01(19) . . ?
C112 O117 C118 117.92(19) . . ?
C16 O18 C19 118.1(2) . . ?
C95 O123 C124 116.3(2) . . ?
C116 O119 C120 117.4(2) . . ?
C31 C44 C43 119.07(16) . . ?
C31 C44 C35 119.38(17) . . ?
C35 C44 C43 121.54(15) . . ?
C99 O121 C122 116.8(2) . . ?
C61 C76 C75 121.60(16) . . ?
C82 C76 C75 119.07(17) . . ?
C82 C76 C61 119.33(17) . . ?
C37 C38 C43 119.34(17) . . ?
C39 C38 C43 119.90(17) . . ?
C39 C38 C37 120.76(16) . . ?
C76 C75 C72 119.26(17) . . ?
C79 C75 C76 120.01(16) . . ?
C79 C75 C72 120.72(17) . . ?
C68 C73 C74 119.33(17) . . ?
C68 C73 C72 119.27(17) . . ?
C72 C73 C74 121.40(16) . . ?
C44 C43 C38 119.61(16) . . ?
C42 C43 C44 120.57(16) . . ?
C42 C43 C38 119.82(17) . . ?
C2 C7 C8 121.37(17) . . ?
C2 C7 C6 119.38(18) . . ?
C6 C7 C8 119.24(17) . . ?
C44 C31 C45 119.24(17) . . ?
C32 C31 C44 119.80(17) . . ?
C32 C31 C45 120.95(16) . . ?
C76 C61 C74 118.89(17) . . ?
C62 C61 C76 119.62(16) . . ?
C62 C61 C74 121.49(17) . . ?
C37 C36 C35 119.18(16) . . ?
C49 C36 C37 118.97(16) . . ?
C49 C36 C35 121.84(17) . . ?
C1 C14 C9 121.45(17) . . ?
C13 C14 C9 119.11(18) . . ?
C13 C14 C1 119.44(18) . . ?
C36 C37 C38 121.50(16) . . ?
C36 C37 C52 119.59(17) . . ?
C52 C37 C38 118.91(17) . . ?
C14 C9 C8 119.42(18) . . ?
C10 C9 C14 120.55(18) . . ?
C10 C9 C8 120.02(18) . . ?
C44 C35 C36 118.81(16) . . ?
C34 C35 C44 119.12(16) . . ?
C34 C35 C36 122.06(17) . . ?
C7 C8 C9 119.66(17) . . ?
C22 C8 C7 120.44(17) . . ?
C22 C8 C9 119.90(18) . . ?
C73 C74 C61 119.25(16) . . ?
C65 C74 C73 119.51(16) . . ?
C65 C74 C61 121.24(17) . . ?
C43 C42 C46 118.70(17) . . ?
C41 C42 C43 118.60(18) . . ?
C41 C42 C46 122.70(18) . . ?
C67 C68 C73 119.77(18) . . ?
C67 C68 C69 120.82(17) . . ?
C69 C68 C73 119.40(18) . . ?
C81 C82 C76 119.74(18) . . ?
C83 C82 C76 119.48(18) . . ?
C83 C82 C81 120.78(17) . . ?
C7 C2 C1 119.03(17) . . ?
C3 C2 C7 118.87(17) . . ?
C3 C2 C1 122.09(17) . . ?
O59 C33 C34 114.41(17) . . ?
O59 C33 C32 125.02(16) . . ?
C32 C33 C34 120.57(17) . . ?
C37 C52 C53 119.65(18) . . ?
C51 C52 C37 119.47(18) . . ?
C51 C52 C53 120.87(17) . . ?
C2 C3 C4 121.38(18) . . ?
C18 C3 C2 114.8(6) . . ?
C18 C3 C4 123.5(6) . . ?
C73 C72 C75 119.59(17) . . ?
C71 C72 C75 120.23(17) . . ?
C71 C72 C73 120.18(16) . . ?
O29 C4 C3 114.56(17) . . ?
O29 C4 C5 124.93(17) . . ?
C5 C4 C3 120.51(19) . . ?
C75 C79 C80 119.42(18) . . ?
C78 C79 C75 118.39(19) . . ?
C78 C79 C80 122.2(2) . . ?
C14 C1 C2 119.06(17) . . ?
C15 C1 C14 118.99(18) . . ?
C15 C1 C2 121.94(18) . . ?
C7 C6 C20 119.22(19) . . ?
C5 C6 C7 119.81(18) . . ?
C5 C6 C20 120.97(18) . . ?
C35 C34 C33 120.96(17) . . ?
C29 C34 C35 114.1(6) . . ?
C29 C34 C33 124.2(6) . . ?
C33 C32 C31 120.15(16) . . ?
O47 C46 C42 113.90(17) . . ?
C45 C46 O47 124.98(17) . . ?
C45 C46 C42 121.11(17) . . ?
C72 C71 C70 119.32(18) . . ?
C72 C71 C77 116.9(2) . . ?
C77 C71 C70 123.8(2) . . ?
C107 C108 C104 121.55(18) . . ?
C107 C108 C114 118.8(2) . . ?
C104 C108 C114 119.6(2) . . ?
C74 C65 C66 120.35(18) . . ?
C64 C65 C74 117.0(3) . . ?
C64 C65 C66 122.6(3) . . ?
C61 C62 C84 120.19(18) . . ?
C61 C62 C63 115.6(3) . . ?
C63 C62 C84 124.2(3) . . ?
O57 C54 C39 113.51(18) . . ?
C53 C54 O57 125.53(18) . . ?
C53 C54 C39 120.96(19) . . ?
C8 C22 C21 118.76(18) . . ?
C8 C22 C23 118.3(2) . . ?
C23 C22 C21 122.9(2) . . ?
O87 C84 C62 114.45(18) . . ?
C83 C84 O87 124.76(17) . . ?
C83 C84 C62 120.79(18) . . ?
C36 C49 C50 121.15(19) . . ?
C27 C49 C36 112.6(5) . . ?
C27 C49 C50 125.6(6) . . ?
C4 C5 C6 120.03(18) . . ?
C46 C45 C31 121.28(17) . . ?
O85 C80 C79 113.69(18) . . ?
C81 C80 O85 125.20(17) . . ?
C81 C80 C79 121.11(18) . . ?
O25 C21 C22 113.74(19) . . ?
C20 C21 O25 124.84(19) . . ?
C20 C21 C22 121.42(18) . . ?
C66 C67 C68 120.37(17) . . ?
C108 C107 C101 119.13(19) . . ?
C111 C107 C108 120.53(18) . . ?
C111 C107 C101 120.3(2) . . ?
O91 C66 C65 116.02(18) . . ?
O91 C66 C67 123.31(17) . . ?
C67 C66 C65 120.67(18) . . ?
C9 C10 C11 118.78(19) . . ?
C9 C10 C24 118.5(2) . . ?
C24 C10 C11 122.7(2) . . ?
C14 C13 C12 119.54(19) . . ?
C17 C13 C14 119.7(2) . . ?
C17 C13 C12 120.76(19) . . ?
C38 C39 C54 118.76(18) . . ?
C38 C39 C40 118.44(18) . . ?
C40 C39 C54 122.79(19) . . ?
C80 C81 C82 120.64(17) . . ?
C21 C20 C6 120.89(19) . . ?
O55 C50 C49 114.01(19) . . ?
C51 C50 O55 125.37(18) . . ?
C51 C50 C49 120.62(19) . . ?
C84 C83 C82 120.57(17) . . ?
O27 C11 C10 113.32(19) . . ?
C12 C11 O27 125.62(19) . . ?
C12 C11 C10 121.06(19) . . ?
C54 C53 C52 120.92(18) . . ?
C108 C104 C103 119.3(2) . . ?
C105 C104 C108 119.62(18) . . ?
C105 C104 C103 121.1(2) . . ?
C107 C111 C112 119.0(2) . . ?
C110 C111 C107 117.2(2) . . ?
C110 C111 C112 123.7(2) . . ?
O89 C70 C71 113.98(18) . . ?
C69 C70 O89 124.89(18) . . ?
C69 C70 C71 121.13(18) . . ?
C103 C94 C95 120.7(2) . . ?
C93 C94 C103 114.4(3) . . ?
C93 C94 C95 124.7(3) . . ?
C1 C15 C16 121.2(2) . . ?
C25 C15 C1 114.4(5) . . ?
C25 C15 C16 124.0(5) . . ?
C94 C103 C104 122.0(2) . . ?
C94 C103 C102 119.11(18) . . ?
C102 C103 C104 118.9(2) . . ?
O18 C16 C15 114.3(2) . . ?
C17 C16 O18 125.02(19) . . ?
C17 C16 C15 120.7(2) . . ?
C103 C102 C97 119.2(2) . . ?
C101 C102 C103 121.48(18) . . ?
C101 C102 C97 119.3(2) . . ?
C70 C69 C68 120.66(17) . . ?
C102 C101 C107 119.6(2) . . ?
C100 C101 C107 120.0(2) . . ?
C100 C101 C102 120.36(18) . . ?
C50 C51 C52 120.19(17) . . ?
C113 C114 C108 119.8(2) . . ?
C115 C114 C108 119.2(2) . . ?
C115 C114 C113 121.01(18) . . ?
C101 C100 C99 119.1(2) . . ?
C109 C100 C101 115.8(2) . . ?
C109 C100 C99 125.1(2) . . ?
C112 C113 C114 120.84(19) . . ?
C11 C12 C13 120.94(19) . . ?
C96 C97 C102 120.1(2) . . ?
C96 C97 C98 120.59(19) . . ?
C98 C97 C102 119.3(2) . . ?
O119 C116 C105 114.1(2) . . ?
C115 C116 O119 125.28(19) . . ?
C115 C116 C105 120.7(2) . . ?
C95 C96 C97 120.10(19) . . ?
O117 C112 C111 113.5(2) . . ?
C113 C112 O117 125.56(19) . . ?
C113 C112 C111 120.9(2) . . ?
C104 C105 C116 120.1(2) . . ?
C106 C105 C104 111.4(3) . . ?
C106 C105 C116 128.5(3) . . ?
C116 C115 C114 120.80(19) . . ?
O123 C95 C94 114.9(2) . . ?
C96 C95 O123 124.32(18) . . ?
C96 C95 C94 120.8(2) . . ?
C16 C17 C13 120.00(19) . . ?
C99 C98 C97 120.8(2) . . ?
C40 C41 C42 121.4(2) . . ?
C41 C40 C39 121.8(2) . . ?
O121 C99 C100 114.3(2) . . ?
C98 C99 O121 124.7(2) . . ?
C98 C99 C100 121.0(2) . . ?
C24 C23 C22 121.7(2) . . ?
C23 C24 C10 121.6(2) . . ?
C100 C109 C110 123.7(3) . . ?
C111 C110 C109 122.6(3) . . ?
C78 C77 C71 122.5(3) . . ?
C77 C78 C79 121.2(3) . . ?
C65 C64 C63 121.7(5) . . ?
C94 C93 C106 123.7(5) . . ?
C64 C63 C62 122.8(5) . . ?
C105 C106 C93 127.2(5) . . ?
C3 C18 C25 122.1(10) . . ?
C15 C25 C18 123.6(9) . . ?
C49 C27 C29 124.6(10) . . ?
C34 C29 C27 123.0(10) . . ?

_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 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_231005_mo-benzoperylene_prism_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446636'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
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'
O O 0.0492 0.0322 '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                   10.9472(2)
_cell_length_b                   18.8237(3)
_cell_length_c                   19.0718(2)
_cell_angle_alpha                85.8795(11)
_cell_angle_beta                 75.9202(14)
_cell_angle_gamma                79.8080(14)
_cell_volume                     3750.11(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31319
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      77.3550
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.644
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -37.00   0.50    0.20    --  -47.91 -50.00 150.00  166
  2  ω    -58.00  24.00   0.50    0.20    --  -47.91  50.00 -62.00  164
  3  ω    -23.00  54.00   0.50    0.20    --   47.91 -50.00 150.00  154
  4  ω     37.00 120.00   0.50    0.20    --   47.91  50.00 -62.00  166
  5  ω   -169.00 -86.00   0.50    1.00    --  -97.00 -50.00 150.00  166
  6  ω    -59.00 -25.00   0.50    1.00    --  -97.00  50.00 -62.00   68
  7  ω     94.00 175.00   0.50    1.00    --  104.77  50.00 -62.00  162
  8  ω    -28.00  26.00   0.50    0.20    --  -47.91  19.00  60.00  108
  9  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00  30.00   96
 10  ω    -23.00  61.00   0.50    0.20    --   47.91 -57.00 -30.00  168
 11  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00 150.00   96
 12  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00   0.00   96
 13  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00 120.00  166
 14  ω   -169.00 -77.00   0.50    1.00    --  -97.00 -75.00 -50.80  184
 15  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00  30.00  166
 16  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00-120.00  166
 17  ω   -169.00 -77.00   0.50    1.00    --  -97.00 -75.00-149.49  184
 18  ω   -109.00 -25.00   0.50    1.00    --  -97.00  77.00 120.00  168
 19  ω    -68.00 -25.00   0.50    1.00    --  -97.00  57.00  60.00   86
 20  ω   -169.00 -84.00   0.50    1.00    --  -97.00 -56.00-122.59  170
 21  ω   -166.00 -82.00   0.50    1.00    --  -97.00-125.00 120.00  168
 22  ω   -111.00 -28.00   0.50    1.00    --  -97.00 125.00  60.00  166
 23  ω   -169.00 -86.00   0.50    1.00    --  -97.00 -52.00  20.88  166
 24  ω     37.00 109.00   0.50    1.00    --  104.77-114.00-134.84  144
 25  ω     36.00 111.00   0.50    1.00    --  104.77-125.00  30.00  150
 26  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00  90.00  142
 27  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00-120.00  142
 28  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 -30.00  142
 29  ω     33.00  64.00   0.50    1.00    --  104.77 -57.00 -30.00   62
 30  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 150.00  142
 31  ω     35.00 106.00   0.50    1.00    --  104.77 -99.00 -90.00  142
 32  ω     33.00  64.00   0.50    1.00    --  104.77 -57.00   0.00   62
 33  ω     97.00 175.00   0.50    1.00    --  104.77  37.00-120.00  156
 34  ω     44.00 106.00   0.50    1.00    --  104.77 -99.00   0.00  124
 35  ω     36.00 107.00   0.50    1.00    --  104.77-125.00-120.00  142
 36  ω     33.00  58.00   0.50    1.00    --  104.77 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195934000
_diffrn_orient_matrix_UB_12      -0.0365761000
_diffrn_orient_matrix_UB_13      0.0217816000
_diffrn_orient_matrix_UB_21      0.0364247000
_diffrn_orient_matrix_UB_22      -0.0356503000
_diffrn_orient_matrix_UB_23      -0.0741090000
_diffrn_orient_matrix_UB_31      0.0775461000
_diffrn_orient_matrix_UB_32      -0.0656695000
_diffrn_orient_matrix_UB_33      0.0312676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11678
_reflns_number_total             15224
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         15224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.026
_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)+(0.0693P)²+1.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1540
_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. Others
 Fixed Sof: H11(0.25) H49(0.4) H65(0.75) H35(0.6) H17(0.75) H41(0.4) H84(0.25)
 H32(0.6) H72(0.25) H14(0.25) H4(0.75) H77(0.75) H111(0.4) H103(0.6) H97(0.4)
 H106(0.6) C13(0.75) H13(0.75) C12(0.75) H12(0.75) C86(0.75) H86(0.75)
 C85(0.75) H85(0.75) C62(0.75) H62A(0.75) H62B(0.75) H62C(0.75) C48(0.6)
 H48(0.6) C110(0.6) H110(0.6) C109(0.6) H109(0.6) C47(0.6) H47(0.6) C104(0.4)
 H104(0.4) C105(0.4) H105(0.4) C33(0.4) H33(0.4) C34(0.4) H34(0.4) C23(0.25)
 H23(0.25) C25(0.25) H25(0.25) C27(0.25) H27(0.25) C29(0.25) H29(0.25)
 C55(0.25) H55A(0.25) H55B(0.25) H55C(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C49(H49), C65(H65), C35(H35), C19(H19), C17(H17), C41(H41),
 C16(H16), C67(H67), C37(H37), C84(H84), C51(H51), C32(H32), C72(H72), C53(H53),
  C14(H14), C4(H4), C21(H21), C82(H82), C39(H39), C113(H113), C77(H77), C2(H2),
 C111(H111), C74(H74), C103(H103), C79(H79), C101(H101), C115(H115), C97(H97),
 C106(H106), C13(H13), C12(H12), C99(H99), C86(H86), C85(H85), C48(H48),
 C110(H110), C109(H109), C47(H47), C104(H104), C105(H105), C33(H33), C34(H34),
 C23(H23), C25(H25), C27(H27), C29(H29)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C56(H56A,H56B,H56C), C92(H92A,H92B,H92C), C30(H30A,H30B,
 H30C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C60(H60A,H60B,H60C), C58(H58A,
 H58B,H58C), C90(H90A,H90B,H90C), C118(H11A,H11B,H11C), C81(H81A,H81B,H81C),
 C88(H88A,H88B,H88C), C124(H12A,H12B,H12C), C62(H62A,H62B,H62C), C120(H12D,H12E,
 H12F), C122(H12G,H12H,H12I), C55(H55A,H55B,H55C)
;
_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
O25 O -0.92866(13) 0.62935(7) 0.59221(8) 0.0461(3) Uani 1 1 d . . . . .
O55 O 0.29998(14) 0.02293(8) 0.64631(7) 0.0473(3) Uani 1 1 d . . . . .
O91 O 0.26276(14) 0.13485(7) 0.08710(8) 0.0470(3) Uani 1 1 d . . . . .
O23 O -0.26784(13) 0.68802(7) 0.52793(8) 0.0461(3) Uani 1 1 d . . . . .
O61 O -0.27210(15) 0.17157(8) 0.30299(7) 0.0489(3) Uani 1 1 d . . . . .
O27 O -0.07796(14) 0.33052(7) 0.60755(9) 0.0499(3) Uani 1 1 d . . . . .
O57 O -0.38745(14) 0.09878(8) 0.67297(7) 0.0501(3) Uani 1 1 d . . . . .
O29 O -0.73638(14) 0.26742(7) 0.66440(9) 0.0523(4) Uani 1 1 d . . . . .
O59 O 0.41317(13) 0.09814(9) 0.28109(7) 0.0523(4) Uani 1 1 d . . . . .
O89 O -0.39594(14) -0.17980(8) 0.10791(8) 0.0535(4) Uani 1 1 d . . . . .
O87 O -0.38186(14) 0.17972(8) 0.02845(9) 0.0547(4) Uani 1 1 d . . . . .
O80 O 0.24535(15) -0.22646(8) 0.17317(9) 0.0572(4) Uani 1 1 d . . . . .
O117 O 0.52592(15) 0.44883(8) -0.13114(8) 0.0560(4) Uani 1 1 d . . . . .
O123 O -0.32581(15) 0.36529(8) 0.17446(8) 0.0563(4) Uani 1 1 d . . . . .
O119 O -0.10632(17) 0.44215(10) -0.19065(8) 0.0628(4) Uani 1 1 d . . . . .
O121 O 0.31573(18) 0.35146(11) 0.22662(8) 0.0725(5) Uani 1 1 d . . . . .
C7 C -0.54342(17) 0.55269(9) 0.58247(9) 0.0335(4) Uani 1 1 d . . . . .
C9 C -0.37170(18) 0.45093(9) 0.59458(9) 0.0347(4) Uani 1 1 d . . . . .
C43 C 0.03540(18) 0.11018(9) 0.39980(9) 0.0347(4) Uani 1 1 d . . . . .
C8 C -0.41149(18) 0.52575(9) 0.57857(9) 0.0345(4) Uani 1 1 d . . . . .
C46 C -0.01157(18) 0.08175(9) 0.55162(9) 0.0357(4) Uani 1 1 d . . . . .
C45 C 0.11693(18) 0.07552(9) 0.51011(9) 0.0351(4) Uani 1 1 d . . . . .
C5 C -0.59568(18) 0.42960(9) 0.61630(9) 0.0356(4) Uani 1 1 d . . . . .
C69 C -0.06274(18) 0.05137(9) 0.08238(9) 0.0370(4) Uani 1 1 d . . . . .
C31 C -0.11737(18) 0.10142(9) 0.51889(9) 0.0357(4) Uani 1 1 d . . . . .
C10 C -0.46466(18) 0.40386(9) 0.61376(9) 0.0352(4) Uani 1 1 d . . . . .
C6 C -0.63699(18) 0.50633(9) 0.60076(9) 0.0351(4) Uani 1 1 d . . . . .
C20 C -0.58228(18) 0.62706(9) 0.56779(9) 0.0356(4) Uani 1 1 d . . . . .
C38 C 0.05965(18) 0.12523(9) 0.32402(9) 0.0367(4) Uani 1 1 d . . . . .
C44 C -0.09319(18) 0.11609(8) 0.44110(9) 0.0347(4) Uani 1 1 d . . . . .
C11 C -0.32057(18) 0.57227(9) 0.55922(9) 0.0364(4) Uani 1 1 d . . . . .
H11 H -0.232552 0.554438 0.555651 0.044 Uiso 0.25 1 calc R U P A 2
C52 C -0.03418(19) 0.06888(9) 0.62765(9) 0.0377(4) Uani 1 1 d . . . . .
C66 C 0.15163(19) 0.11229(10) 0.08540(9) 0.0389(4) Uani 1 1 d . . . . .
C42 C 0.14068(18) 0.09011(9) 0.43291(9) 0.0353(4) Uani 1 1 d . . . . .
C1 C -0.42396(19) 0.32967(9) 0.62936(9) 0.0379(4) Uani 1 1 d . . . . .
C76 C -0.06729(19) -0.09816(10) 0.11422(9) 0.0387(4) Uani 1 1 d . . . . .
C49 C 0.21905(19) 0.05593(9) 0.54370(9) 0.0372(4) Uani 1 1 d . . . . .
H49 H 0.304637 0.051646 0.515957 0.045 Uiso 0.4 1 calc R U P B 2
C71 C -0.17474(18) -0.05353(10) 0.09490(9) 0.0383(4) Uani 1 1 d . . . . .
C18 C -0.80083(18) 0.60859(9) 0.58858(10) 0.0374(4) Uani 1 1 d . . . . .
C36 C -0.16738(18) 0.15115(9) 0.33104(10) 0.0383(4) Uani 1 1 d . . . . .
C65 C 0.15062(19) 0.03851(10) 0.10207(10) 0.0396(4) Uani 1 1 d . . . . .
H65 H 0.223040 0.009443 0.114435 0.048 Uiso 0.75 1 calc R U P C 1
C64 C 0.04549(18) 0.00746(9) 0.10076(9) 0.0369(4) Uani 1 1 d . . . . .
C63 C 0.04260(19) -0.06959(10) 0.11769(9) 0.0383(4) Uani 1 1 d . . . . .
C35 C -0.19328(18) 0.13613(9) 0.40654(9) 0.0366(4) Uani 1 1 d . . . . .
H35 H -0.279130 0.139719 0.433769 0.044 Uiso 0.6 1 calc R U P D 1
C70 C -0.17242(18) 0.02193(10) 0.07882(9) 0.0374(4) Uani 1 1 d . . . . .
C19 C -0.71213(18) 0.65444(9) 0.57161(10) 0.0373(4) Uani 1 1 d . . . . .
H19 H -0.738381 0.704400 0.562501 0.045 Uiso 1 1 calc R U . . .
C68 C -0.06143(18) 0.12629(10) 0.06662(9) 0.0386(4) Uani 1 1 d . . . . .
C17 C -0.76364(18) 0.53483(9) 0.60298(10) 0.0373(4) Uani 1 1 d . . . . .
H17 H -0.826107 0.503973 0.614423 0.045 Uiso 0.75 1 calc R U P E 1
C41 C 0.26605(18) 0.08521(10) 0.39119(10) 0.0388(4) Uani 1 1 d . . . . .
H41 H 0.336234 0.070757 0.412991 0.047 Uiso 0.4 1 calc R U P F 2
C16 C -0.29246(19) 0.30385(10) 0.62717(10) 0.0416(4) Uani 1 1 d . . . . .
H16 H -0.265615 0.254386 0.638161 0.050 Uiso 1 1 calc R U . . .
C22 C -0.36360(18) 0.64733(9) 0.54498(10) 0.0377(4) Uani 1 1 d . . . . .
C67 C 0.04679(19) 0.15597(10) 0.06925(10) 0.0400(4) Uani 1 1 d . . . . .
H67 H 0.047306 0.206177 0.059856 0.048 Uiso 1 1 calc R U . . .
C37 C -0.04392(19) 0.14532(10) 0.29053(10) 0.0395(4) Uani 1 1 d . . . . .
H37 H -0.028000 0.154823 0.239805 0.047 Uiso 1 1 calc R U . . .
C50 C 0.19290(19) 0.04248(9) 0.62012(10) 0.0393(4) Uani 1 1 d . . . . .
C15 C -0.20482(18) 0.34946(10) 0.60944(10) 0.0400(4) Uani 1 1 d . . . . .
C84 C -0.27755(19) 0.06608(10) 0.05984(10) 0.0409(4) Uani 1 1 d . . . . .
H84 H -0.350007 0.046296 0.056670 0.049 Uiso 0.25 1 calc R U P G 2
C83 C -0.27385(19) 0.14172(11) 0.04526(10) 0.0433(4) Uani 1 1 d . . . . .
C54 C -0.26171(19) 0.09279(10) 0.63708(10) 0.0402(4) Uani 1 1 d . . . . .
C51 C 0.07038(19) 0.04967(9) 0.66099(10) 0.0396(4) Uani 1 1 d . . . . .
H51 H 0.055021 0.041798 0.711920 0.047 Uiso 1 1 calc R U . . .
C32 C -0.24139(19) 0.10654(9) 0.56156(10) 0.0394(4) Uani 1 1 d . . . . .
H32 H -0.312175 0.119230 0.539972 0.047 Uiso 0.6 1 calc R U P H 1
C108 C 0.1464(2) 0.41817(10) -0.05543(10) 0.0460(5) Uani 1 1 d . . . . .
C72 C -0.28322(19) -0.08279(10) 0.09232(10) 0.0414(4) Uani 1 1 d . . . . .
H72 H -0.354514 -0.053262 0.079186 0.050 Uiso 0.25 1 calc R U P I 2
C53 C -0.16118(19) 0.07512(10) 0.66957(10) 0.0406(4) Uani 1 1 d . . . . .
H53 H -0.176865 0.067033 0.720489 0.049 Uiso 1 1 calc R U . . .
C75 C -0.0710(2) -0.17272(10) 0.13015(10) 0.0424(4) Uani 1 1 d . . . . .
C40 C 0.28713(18) 0.10215(10) 0.31561(10) 0.0405(4) Uani 1 1 d . . . . .
C14 C -0.24228(18) 0.42435(9) 0.59161(9) 0.0370(4) Uani 1 1 d . . . . .
H14 H -0.180392 0.455470 0.578012 0.044 Uiso 0.25 1 calc R U P J 2
C4 C -0.68174(19) 0.38119(9) 0.63317(10) 0.0390(4) Uani 1 1 d . . . . .
H4 H -0.769294 0.397737 0.634136 0.047 Uiso 0.75 1 calc R U P K 1
C21 C -0.48892(18) 0.67352(9) 0.54961(10) 0.0383(4) Uani 1 1 d . . . . .
H21 H -0.514787 0.723549 0.540613 0.046 Uiso 1 1 calc R U . . .
C3 C -0.64054(19) 0.30828(10) 0.64875(10) 0.0409(4) Uani 1 1 d . . . . .
C73 C -0.2840(2) -0.15815(11) 0.10992(10) 0.0443(4) Uani 1 1 d . . . . .
C82 C -0.16999(19) 0.17070(10) 0.04869(10) 0.0426(4) Uani 1 1 d . . . . .
H82 H -0.169886 0.220912 0.039055 0.051 Uiso 1 1 calc R U . . .
C39 C 0.18765(19) 0.12116(10) 0.28281(10) 0.0409(4) Uani 1 1 d . . . . .
H39 H 0.204071 0.131716 0.232242 0.049 Uiso 1 1 calc R U . . .
C113 C 0.3218(2) 0.44362(10) -0.15690(11) 0.0470(5) Uani 1 1 d . . . . .
H113 H 0.353133 0.453036 -0.207081 0.056 Uiso 1 1 calc R U . . .
C77 C 0.1443(2) -0.11508(10) 0.13678(10) 0.0427(4) Uani 1 1 d . . . . .
H77 H 0.218566 -0.096385 0.138478 0.051 Uiso 0.75 1 calc R U P L 1
C2 C -0.51416(19) 0.28236(10) 0.64704(10) 0.0411(4) Uani 1 1 d . . . . .
H2 H -0.487807 0.232757 0.657727 0.049 Uiso 1 1 calc R U . . .
C111 C 0.3573(2) 0.42377(10) -0.03557(11) 0.0460(5) Uani 1 1 d . . . . .
H111 H 0.413180 0.421272 -0.004048 0.055 Uiso 0.4 1 calc R U P M 2
C107 C 0.2310(2) 0.41217(10) -0.00870(10) 0.0470(5) Uani 1 1 d . . . . .
C94 C -0.0299(2) 0.39317(10) 0.04785(10) 0.0472(5) Uani 1 1 d . . . . .
C74 C -0.1816(2) -0.20144(11) 0.12721(11) 0.0457(4) Uani 1 1 d . . . . .
H74 H -0.183773 -0.251406 0.137449 0.055 Uiso 1 1 calc R U . . .
C103 C -0.1566(2) 0.38564(10) 0.07706(11) 0.0477(5) Uani 1 1 d . . . . .
H103 H -0.214888 0.390964 0.046669 0.057 Uiso 0.6 1 calc R U P N 1
C78 C 0.1388(2) -0.18856(10) 0.15367(11) 0.0453(4) Uani 1 1 d . . . . .
C79 C 0.0341(2) -0.21749(10) 0.14989(11) 0.0464(5) Uani 1 1 d . . . . .
H79 H 0.032269 -0.267429 0.160493 0.056 Uiso 1 1 calc R U . . .
C112 C 0.4008(2) 0.43947(10) -0.11143(11) 0.0472(5) Uani 1 1 d . . . . .
C100 C 0.0128(2) 0.36699(11) 0.16859(11) 0.0496(5) Uani 1 1 d . . . . .
C93 C 0.0162(2) 0.40995(10) -0.02886(11) 0.0482(5) Uani 1 1 d . . . . .
C114 C 0.1925(2) 0.43400(10) -0.13018(10) 0.0469(5) Uani 1 1 d . . . . .
C101 C -0.1161(2) 0.36036(11) 0.19651(11) 0.0503(5) Uani 1 1 d . . . . .
H101 H -0.145704 0.349121 0.246458 0.060 Uiso 1 1 calc R U . . .
C115 C 0.1086(2) 0.44094(11) -0.17688(11) 0.0498(5) Uani 1 1 d . . . . .
H115 H 0.139490 0.450252 -0.227122 0.060 Uiso 1 1 calc R U . . .
C95 C 0.0567(2) 0.38464(10) 0.09382(10) 0.0474(5) Uani 1 1 d . . . . .
C96 C 0.1860(2) 0.39418(10) 0.06713(11) 0.0487(5) Uani 1 1 d . . . . .
C102 C -0.1990(2) 0.37005(10) 0.15199(11) 0.0489(5) Uani 1 1 d . . . . .
C97 C 0.2691(2) 0.38533(11) 0.11325(11) 0.0528(5) Uani 1 1 d . . . . .
H97 H 0.354536 0.393593 0.095726 0.063 Uiso 0.4 1 calc R U P O 2
C106 C -0.0647(2) 0.41901(11) -0.07598(11) 0.0494(5) Uani 1 1 d . . . . .
H106 H -0.152140 0.414877 -0.058225 0.059 Uiso 0.6 1 calc R U P P 1
C116 C -0.0169(2) 0.43436(11) -0.15035(11) 0.0505(5) Uani 1 1 d . . . . .
C26 C -0.9711(2) 0.70344(10) 0.57619(12) 0.0478(5) Uani 1 1 d . . . . .
H26A H -0.920846 0.717409 0.528919 0.072 Uiso 1 1 calc R U . . .
H26B H -0.960062 0.733369 0.613455 0.072 Uiso 1 1 calc R U . . .
H26C H -1.061520 0.710457 0.575196 0.072 Uiso 1 1 calc R U . . .
C56 C 0.2828(2) 0.00945(12) 0.72233(11) 0.0522(5) Uani 1 1 d . . . . .
H56A H 0.366102 -0.006606 0.733744 0.078 Uiso 1 1 calc R U . . .
H56B H 0.229546 -0.028183 0.737690 0.078 Uiso 1 1 calc R U . . .
H56C H 0.240844 0.053884 0.747817 0.078 Uiso 1 1 calc R U . . .
C92 C 0.2682(2) 0.20983(11) 0.07413(12) 0.0493(5) Uani 1 1 d . . . . .
H92A H 0.252119 0.224562 0.026409 0.074 Uiso 1 1 calc R U . . .
H92B H 0.352914 0.218855 0.075701 0.074 Uiso 1 1 calc R U . . .
H92C H 0.203196 0.237668 0.111359 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1543(2) 0.47218(12) 0.56974(12) 0.0313(4) Uani 0.75 1 d . . P Q 1
H13 H -0.066043 0.454411 0.565491 0.038 Uiso 0.75 1 calc R U P Q 1
C30 C -0.7028(2) 0.19281(10) 0.68010(13) 0.0533(5) Uani 1 1 d . . . . .
H30A H -0.638754 0.170467 0.638918 0.080 Uiso 1 1 calc R U . . .
H30B H -0.778861 0.169699 0.689135 0.080 Uiso 1 1 calc R U . . .
H30C H -0.667468 0.186673 0.723111 0.080 Uiso 1 1 calc R U . . .
C12 C -0.1918(2) 0.54348(12) 0.55439(12) 0.0307(4) Uani 0.75 1 d . . P Q 1
H12 H -0.129381 0.574211 0.540135 0.037 Uiso 0.75 1 calc R U P Q 1
C24 C -0.3054(2) 0.76381(10) 0.51970(13) 0.0530(5) Uani 1 1 d . . . . .
H24A H -0.349153 0.773836 0.480064 0.080 Uiso 1 1 calc R U . . .
H24B H -0.229610 0.787356 0.508696 0.080 Uiso 1 1 calc R U . . .
H24C H -0.363238 0.782495 0.564657 0.080 Uiso 1 1 calc R U . . .
C99 C 0.0999(2) 0.35572(12) 0.21398(11) 0.0527(5) Uani 1 1 d . . . . .
H99 H 0.071270 0.342499 0.263510 0.063 Uiso 1 1 calc R U . . .
C98 C 0.2244(2) 0.36360(12) 0.18752(11) 0.0555(6) Uani 1 1 d . . . . .
C28 C -0.0313(2) 0.25671(11) 0.62236(14) 0.0552(5) Uani 1 1 d . . . . .
H28A H -0.044232 0.226515 0.585892 0.083 Uiso 1 1 calc R U . . .
H28B H -0.077533 0.242017 0.670423 0.083 Uiso 1 1 calc R U . . .
H28C H 0.060037 0.250883 0.620952 0.083 Uiso 1 1 calc R U . . .
C60 C 0.4411(2) 0.12177(15) 0.20738(12) 0.0611(6) Uani 1 1 d . . . . .
H60A H 0.404884 0.092920 0.179272 0.092 Uiso 1 1 calc R U . . .
H60B H 0.533818 0.115918 0.188616 0.092 Uiso 1 1 calc R U . . .
H60C H 0.403752 0.172776 0.203379 0.092 Uiso 1 1 calc R U . . .
C86 C -0.3857(2) -0.03754(13) 0.07180(12) 0.0368(5) Uani 0.75 1 d . . P R 1
H86 H -0.458463 -0.057146 0.068920 0.044 Uiso 0.75 1 calc R U P R 1
C58 C -0.4142(2) 0.08810(14) 0.74962(11) 0.0585(6) Uani 1 1 d . . . . .
H58A H -0.371712 0.040095 0.761799 0.088 Uiso 1 1 calc R U . . .
H58B H -0.506583 0.091873 0.768826 0.088 Uiso 1 1 calc R U . . .
H58C H -0.382630 0.124999 0.770921 0.088 Uiso 1 1 calc R U . . .
C90 C -0.4090(2) -0.25270(12) 0.12971(14) 0.0601(6) Uani 1 1 d . . . . .
H90A H -0.343229 -0.285504 0.097400 0.090 Uiso 1 1 calc R U . . .
H90B H -0.493653 -0.261076 0.127290 0.090 Uiso 1 1 calc R U . . .
H90C H -0.398908 -0.261613 0.179423 0.090 Uiso 1 1 calc R U . . .
C118 C 0.5742(2) 0.47103(14) -0.20426(13) 0.0633(6) Uani 1 1 d . . . . .
H11A H 0.570573 0.433762 -0.236700 0.095 Uiso 1 1 calc R U . . .
H11B H 0.662855 0.478139 -0.210866 0.095 Uiso 1 1 calc R U . . .
H11C H 0.522231 0.516440 -0.215459 0.095 Uiso 1 1 calc R U . . .
C85 C -0.3831(2) 0.03420(13) 0.05585(12) 0.0369(5) Uani 0.75 1 d . . P R 1
H85 H -0.453834 0.063296 0.041766 0.044 Uiso 0.75 1 calc R U P R 1
C81 C 0.2500(3) -0.30186(11) 0.18722(14) 0.0608(6) Uani 1 1 d . . . . .
H81A H 0.244773 -0.324914 0.143823 0.091 Uiso 1 1 calc R U . . .
H81B H 0.178134 -0.310332 0.227155 0.091 Uiso 1 1 calc R U . . .
H81C H 0.330451 -0.322385 0.200383 0.091 Uiso 1 1 calc R U . . .
C88 C -0.3866(2) 0.25543(12) 0.01646(15) 0.0625(6) Uani 1 1 d . . . . .
H88A H -0.316288 0.264745 -0.024116 0.094 Uiso 1 1 calc R U . . .
H88B H -0.378574 0.276956 0.060079 0.094 Uiso 1 1 calc R U . . .
H88C H -0.468183 0.276823 0.005149 0.094 Uiso 1 1 calc R U . . .
C124 C -0.3769(2) 0.36261(14) 0.25149(12) 0.0645(7) Uani 1 1 d . . . . .
H12A H -0.469591 0.364537 0.261655 0.097 Uiso 1 1 calc R U . . .
H12B H -0.357997 0.403857 0.273112 0.097 Uiso 1 1 calc R U . . .
H12C H -0.337954 0.317601 0.272119 0.097 Uiso 1 1 calc R U . . .
C62 C -0.2550(2) 0.18218(13) 0.22765(12) 0.0374(5) Uani 0.75 1 d . . P S 2
H62A H -0.215691 0.136510 0.203834 0.056 Uiso 0.75 1 calc R U P S 2
H62B H -0.199276 0.218373 0.210573 0.056 Uiso 0.75 1 calc R U P S 2
H62C H -0.337962 0.199029 0.216091 0.056 Uiso 0.75 1 calc R U P S 2
C120 C -0.0645(3) 0.45612(17) -0.26651(13) 0.0732(7) Uani 1 1 d . . . . .
H12D H -0.137481 0.462073 -0.288876 0.110 Uiso 1 1 calc R U . . .
H12E H -0.000477 0.415513 -0.288138 0.110 Uiso 1 1 calc R U . . .
H12F H -0.026744 0.500367 -0.274610 0.110 Uiso 1 1 calc R U . . .
C122 C 0.2782(3) 0.32399(18) 0.29903(13) 0.0793(8) Uani 1 1 d . . . . .
H12G H 0.244517 0.279177 0.298674 0.119 Uiso 1 1 calc R U . . .
H12H H 0.212103 0.359707 0.327526 0.119 Uiso 1 1 calc R U . . .
H12I H 0.352411 0.314251 0.320575 0.119 Uiso 1 1 calc R U . . .
C48 C 0.3423(3) 0.05002(15) 0.50142(16) 0.0353(6) Uani 0.6 1 d . . P T 1
H48 H 0.412045 0.036456 0.523705 0.042 Uiso 0.6 1 calc R U P T 1
C110 C 0.4301(3) 0.42006(15) 0.01186(16) 0.0373(6) Uani 0.6 1 d . . P U 1
H110 H 0.514374 0.430416 -0.004646 0.045 Uiso 0.6 1 calc R U P U 1
C109 C 0.3877(3) 0.40181(16) 0.08382(16) 0.0387(6) Uani 0.6 1 d . . P U 1
H109 H 0.444241 0.400633 0.114720 0.046 Uiso 0.6 1 calc R U P U 1
C47 C 0.3663(3) 0.06333(15) 0.42774(16) 0.0365(6) Uani 0.6 1 d . . P T 1
H47 H 0.452307 0.057753 0.400481 0.044 Uiso 0.6 1 calc R U P T 1
C104 C -0.2266(5) 0.3984(3) 0.0331(3) 0.0439(11) Uani 0.4 1 d . . P V 2
H104 H -0.315189 0.397476 0.051050 0.053 Uiso 0.4 1 calc R U P V 2
C105 C -0.1830(5) 0.4140(3) -0.0404(3) 0.0469(11) Uani 0.4 1 d . . P V 2
H105 H -0.245632 0.421992 -0.068207 0.056 Uiso 0.4 1 calc R U P V 2
C33 C -0.3388(5) 0.1228(3) 0.5238(3) 0.0469(11) Uani 0.4 1 d . . P W 2
H33 H -0.424682 0.124519 0.550488 0.056 Uiso 0.4 1 calc R U P W 2
C34 C -0.3160(5) 0.1368(3) 0.4490(3) 0.0453(11) Uani 0.4 1 d . . P W 2
H34 H -0.386314 0.146915 0.426816 0.054 Uiso 0.4 1 calc R U P W 2
C23 C -0.8360(11) 0.4859(6) 0.6094(6) 0.073(3) Uani 0.25 1 d . . P X 2
H23 H -0.921525 0.500868 0.605140 0.087 Uiso 0.25 1 calc R U P X 2
C25 C -0.7933(11) 0.4090(6) 0.6227(6) 0.073(3) Uani 0.25 1 d . . P X 2
H25 H -0.851842 0.377007 0.623857 0.087 Uiso 0.25 1 calc R U P X 2
C27 C 0.2505(11) -0.0074(6) 0.1136(6) 0.070(3) Uani 0.25 1 d . . P Y 2
H27 H 0.327289 0.010309 0.111668 0.085 Uiso 0.25 1 calc R U P Y 2
C29 C 0.2475(12) -0.0861(7) 0.1294(6) 0.075(3) Uani 0.25 1 d . . P Y 2
H29 H 0.324032 -0.116628 0.134383 0.090 Uiso 0.25 1 calc R U P Y 2
C55 C -0.3801(15) 0.1693(10) 0.3321(10) 0.115(5) Uani 0.25 1 d . . P S 1
H55A H -0.387060 0.121477 0.355092 0.173 Uiso 0.25 1 calc R U P S 1
H55B H -0.432412 0.178480 0.296377 0.173 Uiso 0.25 1 calc R U P S 1
H55C H -0.410188 0.206168 0.368988 0.173 Uiso 0.25 1 calc R U P S 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
O25 C18 1.371(2) . ?
O25 C26 1.426(2) . ?
O55 C50 1.366(2) . ?
O55 C56 1.426(2) . ?
O91 C66 1.366(2) . ?
O91 C92 1.425(2) . ?
O23 C22 1.369(2) . ?
O23 C24 1.421(2) . ?
O61 C36 1.364(2) . ?
O61 C62 1.407(3) . ?
O61 C55 1.184(17) . ?
O27 C15 1.364(2) . ?
O27 C28 1.426(2) . ?
O57 C54 1.369(2) . ?
O57 C58 1.426(2) . ?
O29 C3 1.372(2) . ?
O29 C30 1.417(2) . ?
O59 C40 1.368(2) . ?
O59 C60 1.420(2) . ?
O89 C73 1.368(2) . ?
O89 C90 1.426(3) . ?
O87 C83 1.365(2) . ?
O87 C88 1.421(3) . ?
O80 C78 1.373(3) . ?
O80 C81 1.420(2) . ?
O117 C112 1.369(3) . ?
O117 C118 1.426(3) . ?
O123 C102 1.367(3) . ?
O123 C124 1.440(3) . ?
O119 C116 1.367(3) . ?
O119 C120 1.428(3) . ?
O121 C98 1.366(3) . ?
O121 C122 1.428(3) . ?
C7 C8 1.429(3) . ?
C7 C6 1.425(3) . ?
C7 C20 1.418(2) . ?
C9 C8 1.432(2) . ?
C9 C10 1.430(3) . ?
C9 C14 1.405(3) . ?
C43 C38 1.421(2) . ?
C43 C44 1.426(3) . ?
C43 C42 1.427(3) . ?
C8 C11 1.406(3) . ?
C46 C45 1.426(3) . ?
C46 C31 1.427(3) . ?
C46 C52 1.421(2) . ?
C45 C42 1.446(2) . ?
C45 C49 1.402(3) . ?
C5 C10 1.421(3) . ?
C5 C6 1.467(2) . ?
C5 C4 1.391(3) . ?
C69 C64 1.423(3) . ?
C69 C70 1.426(3) . ?
C69 C68 1.423(2) . ?
C31 C44 1.457(2) . ?
C31 C32 1.394(3) . ?
C10 C1 1.422(2) . ?
C6 C17 1.387(3) . ?
C20 C19 1.410(3) . ?
C20 C21 1.425(3) . ?
C38 C37 1.415(3) . ?
C38 C39 1.422(3) . ?
C44 C35 1.395(3) . ?
C11 C22 1.437(2) . ?
C11 C12 1.401(3) . ?
C52 C51 1.421(3) . ?
C52 C53 1.414(3) . ?
C66 C65 1.404(3) . ?
C66 C67 1.375(3) . ?
C42 C41 1.400(3) . ?
C1 C16 1.427(3) . ?
C1 C2 1.410(3) . ?
C76 C71 1.429(3) . ?
C76 C63 1.419(3) . ?
C76 C75 1.420(3) . ?
C49 C50 1.428(2) . ?
C49 C48 1.383(4) . ?
C71 C70 1.435(3) . ?
C71 C72 1.407(3) . ?
C18 C19 1.377(3) . ?
C18 C17 1.403(2) . ?
C36 C35 1.416(2) . ?
C36 C37 1.374(3) . ?
C65 C64 1.386(3) . ?
C65 C27 1.321(11) . ?
C64 C63 1.467(2) . ?
C63 C77 1.385(3) . ?
C35 C34 1.389(6) . ?
C70 C84 1.403(3) . ?
C68 C67 1.409(3) . ?
C68 C82 1.426(3) . ?
C17 C23 1.298(11) . ?
C41 C40 1.425(3) . ?
C41 C47 1.425(3) . ?
C16 C15 1.365(3) . ?
C22 C21 1.357(3) . ?
C50 C51 1.366(3) . ?
C15 C14 1.437(2) . ?
C84 C83 1.437(3) . ?
C84 C85 1.412(3) . ?
C83 C82 1.362(3) . ?
C54 C32 1.415(3) . ?
C54 C53 1.371(3) . ?
C32 C33 1.405(6) . ?
C108 C107 1.420(3) . ?
C108 C93 1.423(3) . ?
C108 C114 1.421(3) . ?
C72 C73 1.435(3) . ?
C72 C86 1.402(3) . ?
C75 C74 1.425(3) . ?
C75 C79 1.413(3) . ?
C40 C39 1.366(3) . ?
C14 C13 1.404(3) . ?
C4 C3 1.401(2) . ?
C4 C25 1.297(12) . ?
C3 C2 1.376(3) . ?
C73 C74 1.359(3) . ?
C113 C112 1.355(3) . ?
C113 C114 1.422(3) . ?
C77 C78 1.406(3) . ?
C77 C29 1.313(12) . ?
C111 C107 1.402(3) . ?
C111 C112 1.435(3) . ?
C111 C110 1.334(4) . ?
C107 C96 1.446(3) . ?
C94 C103 1.392(3) . ?
C94 C93 1.458(3) . ?
C94 C95 1.422(3) . ?
C103 C102 1.417(3) . ?
C103 C104 1.251(5) . ?
C78 C79 1.372(3) . ?
C100 C101 1.406(3) . ?
C100 C95 1.425(3) . ?
C100 C99 1.417(3) . ?
C93 C106 1.390(3) . ?
C114 C115 1.412(3) . ?
C101 C102 1.368(3) . ?
C115 C116 1.368(3) . ?
C95 C96 1.422(3) . ?
C96 C97 1.394(3) . ?
C97 C98 1.437(3) . ?
C97 C109 1.363(4) . ?
C106 C116 1.415(3) . ?
C106 C105 1.325(6) . ?
C13 C12 1.365(3) . ?
C99 C98 1.363(3) . ?
C86 C85 1.366(3) . ?
C48 C47 1.378(4) . ?
C110 C109 1.377(4) . ?
C104 C105 1.394(7) . ?
C33 C34 1.401(7) . ?
C23 C25 1.465(16) . ?
C27 C29 1.495(16) . ?

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
C18 O25 C26 117.12(15) . . ?
C50 O55 C56 117.52(16) . . ?
C66 O91 C92 117.38(15) . . ?
C22 O23 C24 116.64(15) . . ?
C36 O61 C62 119.02(17) . . ?
C55 O61 C36 127.6(8) . . ?
C15 O27 C28 117.86(16) . . ?
C54 O57 C58 117.05(16) . . ?
C3 O29 C30 117.51(16) . . ?
C40 O59 C60 117.05(16) . . ?
C73 O89 C90 117.29(18) . . ?
C83 O87 C88 116.79(17) . . ?
C78 O80 C81 117.56(18) . . ?
C112 O117 C118 117.35(18) . . ?
C102 O123 C124 116.13(19) . . ?
C116 O119 C120 117.38(19) . . ?
C98 O121 C122 116.6(2) . . ?
C6 C7 C8 121.38(15) . . ?
C20 C7 C8 119.43(16) . . ?
C20 C7 C6 119.19(16) . . ?
C10 C9 C8 119.48(16) . . ?
C14 C9 C8 120.01(16) . . ?
C14 C9 C10 120.51(16) . . ?
C38 C43 C44 119.43(16) . . ?
C38 C43 C42 119.09(16) . . ?
C44 C43 C42 121.48(15) . . ?
C7 C8 C9 119.80(16) . . ?
C11 C8 C7 120.38(15) . . ?
C11 C8 C9 119.82(16) . . ?
C31 C46 C45 121.69(16) . . ?
C52 C46 C45 118.85(17) . . ?
C52 C46 C31 119.45(17) . . ?
C46 C45 C42 119.17(16) . . ?
C49 C45 C46 120.46(16) . . ?
C49 C45 C42 120.36(17) . . ?
C10 C5 C6 119.36(16) . . ?
C4 C5 C10 119.08(16) . . ?
C4 C5 C6 121.56(17) . . ?
C64 C69 C70 121.53(16) . . ?
C68 C69 C64 119.37(17) . . ?
C68 C69 C70 119.11(17) . . ?
C46 C31 C44 119.03(16) . . ?
C32 C31 C46 119.72(16) . . ?
C32 C31 C44 121.26(17) . . ?
C5 C10 C9 121.30(15) . . ?
C5 C10 C1 119.73(17) . . ?
C1 C10 C9 118.96(17) . . ?
C7 C6 C5 118.66(16) . . ?
C17 C6 C7 119.26(15) . . ?
C17 C6 C5 122.08(17) . . ?
C7 C20 C21 119.28(17) . . ?
C19 C20 C7 120.05(16) . . ?
C19 C20 C21 120.67(16) . . ?
C43 C38 C39 119.70(17) . . ?
C37 C38 C43 119.66(17) . . ?
C37 C38 C39 120.63(16) . . ?
C43 C44 C31 119.14(16) . . ?
C35 C44 C43 119.57(16) . . ?
C35 C44 C31 121.29(17) . . ?
C8 C11 C22 118.59(17) . . ?
C12 C11 C8 118.68(17) . . ?
C12 C11 C22 122.74(18) . . ?
C51 C52 C46 120.00(17) . . ?
C53 C52 C46 119.48(17) . . ?
C53 C52 C51 120.51(16) . . ?
O91 C66 C65 114.41(16) . . ?
O91 C66 C67 124.89(17) . . ?
C67 C66 C65 120.70(18) . . ?
C43 C42 C45 119.48(16) . . ?
C41 C42 C43 120.34(16) . . ?
C41 C42 C45 120.18(17) . . ?
C10 C1 C16 119.76(17) . . ?
C2 C1 C10 119.59(17) . . ?
C2 C1 C16 120.65(16) . . ?
C63 C76 C71 121.45(16) . . ?
C63 C76 C75 119.51(17) . . ?
C75 C76 C71 119.05(18) . . ?
C45 C49 C50 119.22(17) . . ?
C48 C49 C45 118.66(19) . . ?
C48 C49 C50 122.1(2) . . ?
C76 C71 C70 119.64(17) . . ?
C72 C71 C76 120.57(17) . . ?
C72 C71 C70 119.79(17) . . ?
O25 C18 C19 124.49(16) . . ?
O25 C18 C17 114.82(16) . . ?
C19 C18 C17 120.69(17) . . ?
O61 C36 C35 115.45(17) . . ?
O61 C36 C37 123.77(17) . . ?
C37 C36 C35 120.78(17) . . ?
C64 C65 C66 120.96(17) . . ?
C27 C65 C66 123.9(6) . . ?
C27 C65 C64 114.9(5) . . ?
C69 C64 C63 118.93(17) . . ?
C65 C64 C69 119.21(16) . . ?
C65 C64 C63 121.86(17) . . ?
C76 C63 C64 118.98(17) . . ?
C77 C63 C76 119.24(17) . . ?
C77 C63 C64 121.78(18) . . ?
C44 C35 C36 120.24(17) . . ?
C34 C35 C44 116.7(3) . . ?
C34 C35 C36 122.9(3) . . ?
C69 C70 C71 119.47(17) . . ?
C84 C70 C69 120.57(17) . . ?
C84 C70 C71 119.97(17) . . ?
C18 C19 C20 119.85(16) . . ?
C69 C68 C82 119.64(18) . . ?
C67 C68 C69 119.71(17) . . ?
C67 C68 C82 120.65(17) . . ?
C6 C17 C18 120.95(17) . . ?
C23 C17 C6 113.3(6) . . ?
C23 C17 C18 125.1(6) . . ?
C42 C41 C40 119.20(17) . . ?
C42 C41 C47 117.16(19) . . ?
C47 C41 C40 123.6(2) . . ?
C15 C16 C1 120.72(16) . . ?
O23 C22 C11 113.85(16) . . ?
C21 C22 O23 124.77(16) . . ?
C21 C22 C11 121.37(17) . . ?
C66 C67 C68 120.02(17) . . ?
C36 C37 C38 120.31(16) . . ?
O55 C50 C49 113.74(17) . . ?
O55 C50 C51 125.13(16) . . ?
C51 C50 C49 121.13(17) . . ?
O27 C15 C16 125.19(17) . . ?
O27 C15 C14 113.89(17) . . ?
C16 C15 C14 120.91(17) . . ?
C70 C84 C83 118.90(18) . . ?
C70 C84 C85 118.48(19) . . ?
C85 C84 C83 122.62(19) . . ?
O87 C83 C84 113.96(18) . . ?
C82 C83 O87 124.82(18) . . ?
C82 C83 C84 121.22(17) . . ?
O57 C54 C32 114.43(17) . . ?
C53 C54 O57 124.43(17) . . ?
C53 C54 C32 121.14(18) . . ?
C50 C51 C52 120.31(16) . . ?
C31 C32 C54 119.89(18) . . ?
C31 C32 C33 115.4(3) . . ?
C33 C32 C54 124.7(3) . . ?
C107 C108 C93 121.53(18) . . ?
C107 C108 C114 119.0(2) . . ?
C114 C108 C93 119.4(2) . . ?
C71 C72 C73 118.66(18) . . ?
C86 C72 C71 118.84(19) . . ?
C86 C72 C73 122.50(19) . . ?
C54 C53 C52 120.31(17) . . ?
C76 C75 C74 119.61(18) . . ?
C79 C75 C76 119.75(19) . . ?
C79 C75 C74 120.62(18) . . ?
O59 C40 C41 113.91(16) . . ?
C39 C40 O59 124.74(17) . . ?
C39 C40 C41 121.36(17) . . ?
C9 C14 C15 119.10(17) . . ?
C9 C14 C13 118.23(17) . . ?
C13 C14 C15 122.65(18) . . ?
C5 C4 C3 120.64(18) . . ?
C25 C4 C5 112.6(5) . . ?
C25 C4 C3 126.1(6) . . ?
C22 C21 C20 120.93(16) . . ?
O29 C3 C4 113.80(17) . . ?
O29 C3 C2 125.02(16) . . ?
C2 C3 C4 121.18(17) . . ?
O89 C73 C72 113.33(18) . . ?
C74 C73 O89 125.31(18) . . ?
C74 C73 C72 121.36(19) . . ?
C83 C82 C68 120.55(18) . . ?
C40 C39 C38 120.29(17) . . ?
C112 C113 C114 120.61(18) . . ?
C63 C77 C78 120.85(19) . . ?
C29 C77 C63 114.7(5) . . ?
C29 C77 C78 124.0(6) . . ?
C3 C2 C1 119.77(16) . . ?
C107 C111 C112 119.0(2) . . ?
C110 C111 C107 117.3(2) . . ?
C110 C111 C112 123.7(2) . . ?
C108 C107 C96 119.5(2) . . ?
C111 C107 C108 120.48(18) . . ?
C111 C107 C96 120.0(2) . . ?
C103 C94 C93 121.5(2) . . ?
C103 C94 C95 119.35(18) . . ?
C95 C94 C93 119.1(2) . . ?
C73 C74 C75 120.73(18) . . ?
C94 C103 C102 120.2(2) . . ?
C104 C103 C94 114.4(3) . . ?
C104 C103 C102 125.2(3) . . ?
O80 C78 C77 114.23(18) . . ?
C79 C78 O80 124.89(18) . . ?
C79 C78 C77 120.88(19) . . ?
C78 C79 C75 119.76(18) . . ?
O117 C112 C111 113.46(19) . . ?
C113 C112 O117 125.43(18) . . ?
C113 C112 C111 121.1(2) . . ?
C101 C100 C95 119.8(2) . . ?
C101 C100 C99 120.67(18) . . ?
C99 C100 C95 119.6(2) . . ?
C108 C93 C94 119.0(2) . . ?
C106 C93 C108 119.67(18) . . ?
C106 C93 C94 121.3(2) . . ?
C108 C114 C113 119.8(2) . . ?
C115 C114 C108 119.4(2) . . ?
C115 C114 C113 120.84(18) . . ?
C102 C101 C100 120.24(19) . . ?
C116 C115 C114 120.53(19) . . ?
C94 C95 C100 119.4(2) . . ?
C94 C95 C96 121.54(18) . . ?
C96 C95 C100 119.0(2) . . ?
C95 C96 C107 119.3(2) . . ?
C97 C96 C107 120.3(2) . . ?
C97 C96 C95 120.47(18) . . ?
O123 C102 C103 114.8(2) . . ?
O123 C102 C101 124.25(18) . . ?
C101 C102 C103 120.9(2) . . ?
C96 C97 C98 119.4(2) . . ?
C109 C97 C96 115.8(2) . . ?
C109 C97 C98 124.8(2) . . ?
C93 C106 C116 120.1(2) . . ?
C105 C106 C93 110.6(3) . . ?
C105 C106 C116 129.2(3) . . ?
O119 C116 C115 124.97(19) . . ?
O119 C116 C106 114.2(2) . . ?
C115 C116 C106 120.8(2) . . ?
C12 C13 C14 121.9(2) . . ?
C13 C12 C11 121.3(2) . . ?
C98 C99 C100 120.88(19) . . ?
O121 C98 C97 114.6(2) . . ?
C99 C98 O121 124.8(2) . . ?
C99 C98 C97 120.5(2) . . ?
C85 C86 C72 121.4(2) . . ?
C86 C85 C84 121.5(2) . . ?
C47 C48 C49 121.6(3) . . ?
C111 C110 C109 122.5(3) . . ?
C97 C109 C110 123.7(3) . . ?
C48 C47 C41 122.0(3) . . ?
C103 C104 C105 124.3(5) . . ?
C106 C105 C104 127.6(5) . . ?
C34 C33 C32 123.5(4) . . ?
C35 C34 C33 121.6(4) . . ?
C17 C23 C25 123.7(10) . . ?
C4 C25 C23 125.1(10) . . ?
C65 C27 C29 122.7(10) . . ?
C77 C29 C27 123.3(10) . . ?

_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 1.575
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_250219_mt-coronene_plate_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446632'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-19
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 S4'
_chemical_formula_sum            'C28 H20 S4'
_chemical_formula_weight         484.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
_chemical_oxdiff_usercomment     ' '
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.2372(2)
_cell_length_b                   8.8932(3)
_cell_length_c                   11.4399(4)
_cell_angle_alpha                88.844(3)
_cell_angle_beta                 77.845(3)
_cell_angle_gamma                86.230(3)
_cell_volume                     519.74(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.7040
_cell_measurement_theta_min      3.9230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11343
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.693
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -71.00   0.50    1.00    --  -48.16-141.00 154.00   96
  2  ω   -103.00 -31.00   0.50    1.00    --  -48.16 141.00-147.00  144
  3  ω    -94.00 -25.00   0.50    1.00    --  -48.16 128.00  40.00  138
  4  ω     65.00 119.00   0.50    1.00    --   48.16 141.00-147.00  108
  5  ω     19.00  94.00   0.50    1.00    --   48.16-128.00 -33.00  150
  6  ω     25.00 103.00   0.50    1.00    --   48.16-141.00 154.00  156
  7  ω   -169.00 -71.00   0.50    4.00    --  -97.00-141.00 154.00  196
  8  ω   -124.00 -31.00   0.50    4.00    --  -97.00 141.00-147.00  186
  9  ω   -167.00 -80.00   0.50    4.00    --  -97.00-128.00 -33.00  174
 10  ω   -114.00 -27.00   0.50    4.00    --  -97.00 128.00  40.00  174
 11  ω     65.00 172.00   0.50    4.00    --  104.77 141.00-147.00  214
 12  ω     35.00 114.00   0.50    4.00    --  104.77-128.00 -33.00  158
 13  ω     33.00 124.00   0.50    4.00    --  104.77-141.00 154.00  182
 14  ω     74.00 175.00   0.50    4.00    --  104.77 128.00  40.00  202
 15  ω    -24.00  24.00   0.50    1.00    --   48.16 -19.00 -60.00   96
 16  ω     28.00 119.00   0.50    1.00    --   48.16  77.00 150.00  182
 17  ω    -24.00  24.00   0.50    1.00    --   48.16 -19.00  30.00   96
 18  ω    -24.00  24.00   0.50    1.00    --   48.16 -19.00-180.00   96
 19  ω    -68.00 -25.00   0.50    4.00    --  -97.00  57.00   0.00   86
 20  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00   0.00  170
 21  ω   -169.00 -84.00   0.50    4.00    --  -97.00 -57.00   0.00  170
 22  ω   -167.00 -91.00   0.50    4.00    --  -97.00 -99.00 -90.00  152
 23  ω   -167.00 -91.00   0.50    4.00    --  -97.00 -99.00 -90.00  152
 24  ω   -166.00 -82.00   0.50    4.00    --  -97.00-125.00  90.00  168
 25  ω   -169.00 -89.00   0.50    4.00    --  -97.00 -37.00-150.00  160
 26  ω   -169.00 -89.00   0.50    4.00    --  -97.00 -37.00 -90.00  160
 27  ω   -166.00 -82.00   0.50    4.00    --  -97.00-125.00  90.00  168
 28  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00   0.00  142
 29  ω     36.00 111.00   0.50    4.00    --  104.77-125.00-150.00  150
 30  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 -90.00   62
 31  ω     35.00 106.00   0.50    4.00    --  104.77 -99.00 -60.00  142
 32  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 150.00   62
 33  ω     92.00 175.00   0.50    4.00    --  104.77  57.00 120.00  166
 34  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00-150.00   62
 35  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00-180.00   62
 36  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00   0.00   62
 37  ω     33.00  64.00   0.50    4.00    --  104.77 -57.00 120.00   62
 38  ω   -119.00 -27.00   0.50    1.00    --  -48.16 -77.00  60.00  184
 39  ω   -119.00 -35.00   0.50    1.00    --  -48.16 -57.00 -30.00  168
 40  ω     36.00 119.00   0.50    1.00    --   48.16  57.00  90.00  166
 41  ω     28.00 119.00   0.50    1.00    --   48.16  77.00-150.00  182
 42  ω     28.00  86.00   0.50    1.00    --   48.16  77.00 -30.00  116
 43  ω     28.00 119.00   0.50    1.00    --   48.16  77.00 -90.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0575172000
_diffrn_orient_matrix_UB_12      -0.0121856000
_diffrn_orient_matrix_UB_13      -0.1373119000
_diffrn_orient_matrix_UB_21      0.2125735000
_diffrn_orient_matrix_UB_22      0.1140534000
_diffrn_orient_matrix_UB_23      -0.0094260000
_diffrn_orient_matrix_UB_31      0.2059328000
_diffrn_orient_matrix_UB_32      -0.1303209000
_diffrn_orient_matrix_UB_33      0.0057821000
_diffrn_oxdiff_digest_hkl        
;
43ffc817a80e8a60332f9a2e33b305698e0617
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1648
_reflns_number_total             2068
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.130
_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)+(0.1178P)²+0.7279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2268
_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), C14(H14), C2(H2)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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
S12 S 0.5043(3) 0.72010(17) 0.93236(11) 0.0584(5) Uani 1 1 d . . . . .
S15 S 0.3907(3) 0.83299(16) 0.25249(12) 0.0556(5) Uani 1 1 d . . . . .
C1 C 0.8707(7) 0.5696(4) 0.4122(3) 0.0280(8) Uani 1 1 d . . . . .
C7 C 0.5680(8) 0.7097(5) 0.5713(3) 0.0310(9) Uani 1 1 d . . . . .
C3 C 0.7437(8) 0.6386(5) 0.3258(4) 0.0313(9) Uani 1 1 d . . . . .
C10 C 0.8225(8) 0.5733(5) 0.7450(4) 0.0315(9) Uani 1 1 d . . . . .
C5 C 0.9112(8) 0.5369(4) 0.6235(4) 0.0294(8) Uani 1 1 d . . . . .
C6 C 0.7844(7) 0.6050(4) 0.5359(3) 0.0286(9) Uani 1 1 d . . . . .
C9 C 0.4452(8) 0.7792(5) 0.4832(4) 0.0348(9) Uani 1 1 d . . . . .
H9 H 0.304618 0.849252 0.506511 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5284(8) 0.7459(5) 0.3652(4) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.4818(8) 0.7444(5) 0.6938(4) 0.0356(10) Uani 1 1 d . . . . .
H8 H 0.338676 0.812691 0.717188 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0466(9) 0.4985(5) 0.1696(4) 0.0396(10) Uani 1 1 d . . . . .
H14 H 1.104427 0.476486 0.088894 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6032(8) 0.6802(5) 0.7786(4) 0.0351(9) Uani 1 1 d . . . . .
C2 C 0.8379(9) 0.5989(5) 0.2048(4) 0.0378(10) Uani 1 1 d . . . . .
H2 H 0.754661 0.642815 0.147181 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2327(12) 0.8513(7) 0.9422(5) 0.0642(16) Uani 1 1 d . . . . .
H13A H 0.280989 0.935087 0.889705 0.096 Uiso 1 1 calc R U . . .
H13B H 0.177788 0.886502 1.022890 0.096 Uiso 1 1 calc R U . . .
H13C H 0.091569 0.803753 0.919180 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1241(12) 0.9483(7) 0.3299(5) 0.0604(15) Uani 1 1 d . . . . .
H16A H 0.027802 0.993208 0.273996 0.091 Uiso 1 1 calc R U . . .
H16B H 0.187884 1.026104 0.371017 0.091 Uiso 1 1 calc R U . . .
H16C H 0.011460 0.888316 0.386778 0.091 Uiso 1 1 calc R U . . .


_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
S12 C11 1.762(4) . ?
S12 C13 1.766(6) . ?
S15 C4 1.749(4) . ?
S15 C16 1.764(6) . ?
C1 C3 1.413(5) . ?
C1 C5 1.430(6) 2_766 ?
C1 C6 1.427(5) . ?
C7 C6 1.414(5) . ?
C7 C9 1.417(6) . ?
C7 C8 1.412(6) . ?
C3 C4 1.431(6) . ?
C3 C2 1.411(6) . ?
C10 C5 1.407(5) . ?
C10 C14 1.424(6) 2_766 ?
C10 C11 1.434(6) . ?
C5 C6 1.420(5) . ?
C9 C4 1.360(6) . ?
C8 C11 1.365(6) . ?
C14 C2 1.362(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
C11 S12 C13 104.5(2) . . ?
C4 S15 C16 104.5(2) . . ?
C3 C1 C5 120.2(4) . 2_766 ?
C3 C1 C6 120.8(4) . . ?
C6 C1 C5 119.1(3) . 2_766 ?
C6 C7 C9 119.4(4) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 C9 121.5(4) . . ?
C1 C3 C4 118.4(4) . . ?
C2 C3 C1 118.1(4) . . ?
C2 C3 C4 123.5(4) . . ?
C5 C10 C14 118.6(4) . 2_766 ?
C5 C10 C11 119.0(4) . . ?
C14 C10 C11 122.4(4) 2_766 . ?
C10 C5 C1 120.0(4) . 2_766 ?
C10 C5 C6 120.3(4) . . ?
C6 C5 C1 119.7(4) . 2_766 ?
C7 C6 C1 119.1(3) . . ?
C7 C6 C5 119.7(4) . . ?
C5 C6 C1 121.2(4) . . ?
C4 C9 C7 121.5(4) . . ?
C3 C4 S15 115.8(3) . . ?
C9 C4 S15 123.3(3) . . ?
C9 C4 C3 120.9(4) . . ?
C11 C8 C7 121.7(4) . . ?
C2 C14 C10 120.9(4) . 2_766 ?
C10 C11 S12 116.3(3) . . ?
C8 C11 S12 123.5(3) . . ?
C8 C11 C10 120.3(4) . . ?
C14 C2 C3 122.2(4) . . ?

_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 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_250221_mt-coronene_plate_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446630'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 S4'
_chemical_formula_sum            'C28 H20 S4'
_chemical_formula_weight         484.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.2396(2)
_cell_length_b                   8.8512(2)
_cell_length_c                   11.4251(3)
_cell_angle_alpha                88.761(2)
_cell_angle_beta                 77.638(3)
_cell_angle_gamma                86.513(3)
_cell_volume                     516.60(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      76.7950
_cell_measurement_theta_min      3.9260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.198
_diffrn_reflns_theta_min         3.961
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 153.00   0.50    0.50    --  104.77   0.00 -30.00  240
  2  ω     97.00 175.00   0.50    0.50    --  104.77  19.00-180.00  156
  3  ω    -23.00  96.00   0.50    0.20    --   47.91   0.00-150.00  238
  4  ω     36.00 111.00   0.50    0.50    --  104.77-125.00-120.00  150
  5  ω     36.00 111.00   0.50    0.50    --  104.77-125.00-120.00  150
  6  ω     35.00 106.00   0.50    0.50    --  104.77-101.00-127.92  142
  7  ω     35.00 106.00   0.50    0.50    --  104.77-101.00-127.92  142
  8  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00 -90.00  142
  9  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00 -30.00  142
 10  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00  30.00  142
 11  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00  30.00  142
 12  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00  90.00  142
 13  ω     35.00 106.00   0.50    0.50    --  104.77 -99.00 150.00  142
 14  ω    -24.00  24.00   0.50    0.20    --   47.91 -19.00   0.00   96
 15  ω    -23.00  40.00   0.50    0.20    --   47.91 -37.00 150.00  126
 16  ω    -23.00  61.00   0.50    0.20    --   47.91 -57.00-180.00  168
 17  ω    -23.00  61.00   0.50    0.20    --   47.91 -57.00-180.00  168
 18  ω   -120.00 -27.00   0.50    0.20    --  -47.91 -77.00-180.00  186
 19  ω   -120.00 -35.00   0.50    0.20    --  -47.91 -57.00  60.00  170
 20  ω   -120.00 -35.00   0.50    0.20    --  -47.91 -57.00 -30.00  170
 21  ω   -120.00 -27.00   0.50    0.20    --  -47.91 -77.00 -90.00  186
 22  ω   -169.00 -76.00   0.50    0.50    --  -97.00 -77.00-180.00  186
 23  ω   -169.00 -83.00   0.50    0.50    --  -97.00 -59.00-128.96  172
 24  ω   -169.00 -83.00   0.50    0.50    --  -97.00 -59.00 -63.82  172
 25  ω   -169.00 -84.00   0.50    0.50    --  -97.00 -57.00   0.00  170
 26  ω   -169.00 -84.00   0.50    0.50    --  -97.00 -57.00  30.00  170
 27  ω   -169.00-120.00   0.50    0.50    --  -97.00 -61.00 116.36   98
 28  ω   -169.00 -84.00   0.50    0.50    --  -97.00 -57.00 138.99  170
 29  ω   -169.00 -84.00   0.50    0.50    --  -97.00 -57.00  90.00  170
 30  ω   -169.00 -83.00   0.50    0.50    --  -97.00 -61.00  58.25  172
 31  ω   -169.00 -89.00   0.50    0.50    --  -97.00 -37.00-180.00  160
 32  ω   -167.00 -91.00   0.50    0.50    --  -97.00 -99.00 -90.00  152
 33  ω   -167.00 -91.00   0.50    0.50    --  -97.00 -99.00 120.00  152
 34  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00 -30.00   86
 35  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00   0.00   86
 36  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00  30.00   86
 37  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00  90.00   86
 38  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00 120.00   86
 39  ω    -68.00 -25.00   0.50    0.50    --  -97.00  57.00 150.00   86
 40  ω   -108.00 -25.00   0.50    0.50    --  -97.00  77.00 150.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0724706000
_diffrn_orient_matrix_UB_12      -0.0004840000
_diffrn_orient_matrix_UB_13      -0.1379855000
_diffrn_orient_matrix_UB_21      -0.0621500000
_diffrn_orient_matrix_UB_22      0.1722803000
_diffrn_orient_matrix_UB_23      -0.0021616000
_diffrn_orient_matrix_UB_31      0.2859884000
_diffrn_orient_matrix_UB_32      0.0269829000
_diffrn_orient_matrix_UB_33      0.0034648000
_diffrn_oxdiff_digest_hkl        
;
4369006afd0e61e62612256d9c7c783c678973
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1816
_reflns_number_total             2096
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+0.0614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1396
_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), C14(H14), C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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
S12 S 0.61262(10) 0.16715(6) 0.74856(5) 0.0316(2) Uani 1 1 d . . . . .
S15 S 0.49902(11) 0.28143(7) 0.06508(5) 0.0352(2) Uani 1 1 d . . . . .
C3 C -0.1778(4) 0.5733(2) 0.74660(18) 0.0231(4) Uani 1 1 d . . . . .
C6 C 0.1291(4) 0.4311(2) 0.58765(18) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.2561(4) 0.3623(2) 0.67478(18) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.2160(4) 0.3950(2) 0.46410(18) 0.0214(4) Uani 1 1 d . . . . .
C1 C -0.0890(4) 0.5367(2) 0.62428(18) 0.0216(4) Uani 1 1 d . . . . .
C9 C 0.5565(4) 0.2207(2) 0.51601(18) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.700298 0.149472 0.491582 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4312(4) 0.2915(2) 0.42791(18) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.1627(4) 0.4013(2) 0.79676(18) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.247324 0.356429 0.855662 0.031 Uiso 1 1 calc R U . . .
C2 C -0.0460(4) 0.5019(2) 0.83127(18) 0.0261(4) Uani 1 1 d . . . . .
H2 H -0.104800 0.524794 0.913860 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5198(4) 0.2564(2) 0.30503(19) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.666440 0.186822 0.281447 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4724(4) 0.2539(2) 0.63535(19) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.3986(4) 0.3205(2) 0.21912(18) 0.0247(4) Uani 1 1 d . . . . .
C13 C 0.8812(5) 0.0513(3) 0.6678(2) 0.0355(5) Uani 1 1 d . . . . .
H13A H 0.995149 0.113700 0.609407 0.053 Uiso 1 1 calc R U . . .
H13B H 0.814717 -0.028037 0.625735 0.053 Uiso 1 1 calc R U . . .
H13C H 0.980928 0.004558 0.723859 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7753(5) 0.1493(3) 0.0563(2) 0.0383(6) Uani 1 1 d . . . . .
H16A H 0.844183 0.120916 -0.027497 0.057 Uiso 1 1 calc R U . . .
H16B H 0.721370 0.058747 0.103796 0.057 Uiso 1 1 calc R U . . .
H16C H 0.911541 0.195977 0.087627 0.057 Uiso 1 1 calc R U . . .


_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
S12 C11 1.760(2) . ?
S12 C13 1.787(2) . ?
S15 C4 1.761(2) . ?
S15 C16 1.792(2) . ?
C3 C1 1.413(3) . ?
C3 C2 1.421(3) . ?
C3 C4 1.437(3) 2_566 ?
C6 C10 1.419(3) . ?
C6 C5 1.424(3) . ?
C6 C1 1.427(3) . ?
C10 C14 1.418(3) . ?
C10 C11 1.441(3) . ?
C5 C1 1.428(3) 2_566 ?
C5 C7 1.405(3) . ?
C9 C7 1.429(3) . ?
C9 C11 1.372(3) . ?
C7 C8 1.416(3) . ?
C14 C2 1.362(3) . ?
C8 C4 1.374(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S12 C13 103.73(10) . . ?
C4 S15 C16 104.03(10) . . ?
C1 C3 C2 118.42(18) . . ?
C1 C3 C4 119.06(17) . 2_566 ?
C2 C3 C4 122.51(19) . 2_566 ?
C10 C6 C5 120.63(18) . . ?
C10 C6 C1 119.67(18) . . ?
C5 C6 C1 119.70(17) . . ?
C6 C10 C11 118.39(18) . . ?
C14 C10 C6 118.73(18) . . ?
C14 C10 C11 122.87(18) . . ?
C6 C5 C1 121.08(19) . 2_566 ?
C7 C5 C6 119.74(18) . . ?
C7 C5 C1 119.18(19) . 2_566 ?
C3 C1 C6 120.30(17) . . ?
C3 C1 C5 120.48(18) . 2_566 ?
C6 C1 C5 119.22(19) . 2_566 ?
C11 C9 C7 121.06(19) . . ?
C5 C7 C9 119.53(18) . . ?
C5 C7 C8 119.92(18) . . ?
C8 C7 C9 120.55(19) . . ?
C2 C14 C10 121.37(17) . . ?
C14 C2 C3 121.52(19) . . ?
C4 C8 C7 121.51(19) . . ?
C10 C11 S12 116.07(15) . . ?
C9 C11 S12 123.30(15) . . ?
C9 C11 C10 120.62(17) . . ?
C3 C4 S15 116.47(15) 2_566 . ?
C8 C4 S15 123.69(16) . . ?
C8 C4 C3 119.84(19) . 2_566 ?

_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 2.066
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_241022_mo-coronene_block_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446628'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-10-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O4'
_chemical_formula_sum            'C28 H20 O4'
_chemical_formula_weight         420.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
O O 0.0492 0.0322 '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                   10.8892(4)
_cell_length_b                   13.0557(4)
_cell_length_c                   13.7463(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.879(4)
_cell_angle_gamma                90
_cell_volume                     1905.09(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.4830
_cell_measurement_theta_min      4.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
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    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.706
_diffrn_reflns_theta_min         4.703
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  64.00   0.50    0.50    --   47.91 -66.00 -81.00  174
  2  ω    -23.00  64.00   0.50    0.50    --   47.91 -66.00 -81.00  174
  3  ω    -24.00  27.00   0.50    0.50    --   47.91 -19.00 -90.00  102
  4  ω    -24.00  27.00   0.50    0.50    --   47.91 -19.00 120.00  102
  5  ω     33.00 100.00   0.50    1.50    --  104.77 -77.00 150.00  134
  6  ω     33.00  63.00   0.50    1.50    --  104.77 -57.00 150.00   60
  7  ω     33.00  63.00   0.50    1.50    --  104.77 -57.00  60.00   60
  8  ω     33.00  63.00   0.50    1.50    --  104.77 -57.00   0.00   60
  9  ω     33.00  76.00   0.50    1.50    --  104.77 -66.00 -81.00   86
 10  ω     33.00 100.00   0.50    1.50    --  104.77 -77.00-180.00  134
 11  ω     97.00 175.00   0.50    1.50    --  104.77  37.00   0.00  156
 12  ω     89.00 175.00   0.50    1.50    --  104.77  66.00  53.00  172
 13  ω     32.00 120.00   0.50    0.50    --   47.91  66.00  53.00  176
 14  ω     92.00 175.00   0.50    1.50    --  104.77  57.00 -30.00  166
 15  ω     35.00  70.00   0.50    0.50    --   47.91  57.00-180.00   70
 16  ω   -104.00 -25.00   0.50    1.50    --  -97.00  77.00-120.00  158
 17  ω    -68.00 -25.00   0.50    1.50    --  -97.00  57.00-120.00   86
 18  ω    -64.00  24.00   0.50    0.50    --  -47.91  66.00  53.00  176
 19  ω    -81.00 -25.00   0.50    1.50    --  -97.00  66.00  53.00  112
 20  ω    -68.00 -25.00   0.50    1.50    --  -97.00  57.00  30.00   86
 21  ω   -169.00 -81.00   0.50    1.50    --  -97.00 -66.00 -81.00  176
 22  ω   -169.00 -84.00   0.50    1.50    --  -97.00 -57.00 -30.00  170
 23  ω   -120.00 -32.00   0.50    0.50    --  -47.91 -66.00 -81.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268855000
_diffrn_orient_matrix_UB_12      0.0867243000
_diffrn_orient_matrix_UB_13      -0.0778166000
_diffrn_orient_matrix_UB_21      0.1265573000
_diffrn_orient_matrix_UB_22      -0.0216088000
_diffrn_orient_matrix_UB_23      -0.0285188000
_diffrn_orient_matrix_UB_31      -0.0656263000
_diffrn_orient_matrix_UB_32      -0.0770206000
_diffrn_orient_matrix_UB_33      -0.0797494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2483
_reflns_number_total             3881
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.030
_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)+(0.0692P)²+0.4967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1534
_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:
 C6(H6), C24(H24), C23(H23), C18(H18), C9(H9), C4(H4), C20(H20), C10(H10)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C)
;
_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
O31 O 0.91873(15) 0.45990(12) 0.72698(13) 0.0377(4) Uani 1 1 d . . . . .
O29 O 0.25518(15) 0.35118(12) 0.70807(13) 0.0382(4) Uani 1 1 d . . . . .
O25 O 0.74963(16) 0.89196(12) 0.44222(14) 0.0413(4) Uani 1 1 d . . . . .
O27 O 0.08607(15) 0.78665(13) 0.43062(14) 0.0430(4) Uani 1 1 d . . . . .
C12 C 0.5969(2) 0.68383(16) 0.54761(17) 0.0291(5) Uani 1 1 d . . . . .
C15 C 0.3718(2) 0.64620(15) 0.53926(16) 0.0280(5) Uani 1 1 d . . . . .
C14 C 0.5368(2) 0.53196(15) 0.63282(16) 0.0278(5) Uani 1 1 d . . . . .
C16 C 0.4668(2) 0.70879(15) 0.51324(16) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.5716(2) 0.44502(15) 0.69318(17) 0.0292(5) Uani 1 1 d . . . . .
C13 C 0.6318(2) 0.59536(16) 0.60758(17) 0.0285(5) Uani 1 1 d . . . . .
C22 C 0.2435(2) 0.67198(16) 0.50720(16) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.4067(2) 0.55702(16) 0.59911(16) 0.0279(5) Uani 1 1 d . . . . .
C11 C 0.6914(2) 0.74686(16) 0.52292(17) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.7921(2) 0.48027(16) 0.70097(17) 0.0311(5) Uani 1 1 d . . . . .
C19 C 0.4319(2) 0.79710(16) 0.45412(17) 0.0307(5) Uani 1 1 d . . . . .
C3 C 0.3519(2) 0.40718(16) 0.68650(17) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.7603(2) 0.57084(16) 0.64218(17) 0.0293(5) Uani 1 1 d . . . . .
C6 C 0.7015(2) 0.42049(16) 0.72683(18) 0.0322(5) Uani 1 1 d . . . . .
H6 H 0.725436 0.361945 0.767705 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3129(2) 0.49544(16) 0.62544(17) 0.0288(5) Uani 1 1 d . . . . .
C24 C 0.1508(2) 0.60745(17) 0.53318(18) 0.0324(5) Uani 1 1 d . . . . .
H24 H 0.064184 0.623749 0.510301 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1844(2) 0.52248(17) 0.59045(17) 0.0321(5) Uani 1 1 d . . . . .
H23 H 0.120796 0.480656 0.607231 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6522(2) 0.83554(16) 0.46268(18) 0.0330(5) Uani 1 1 d . . . . .
C18 C 0.5275(2) 0.85962(17) 0.42883(18) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.504602 0.918449 0.388171 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8530(2) 0.63557(17) 0.61637(18) 0.0332(5) Uani 1 1 d . . . . .
H9 H 0.939656 0.619704 0.639814 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4768(2) 0.38344(16) 0.71969(17) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.500230 0.325070 0.760920 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3021(2) 0.82333(17) 0.42372(18) 0.0332(5) Uani 1 1 d . . . . .
H20 H 0.277961 0.882526 0.383851 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2120(2) 0.76438(17) 0.45121(18) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.8193(2) 0.71992(17) 0.55857(18) 0.0343(5) Uani 1 1 d . . . . .
H10 H 0.883003 0.761629 0.541798 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7184(3) 0.98210(18) 0.3843(2) 0.0436(6) Uani 1 1 d . . . . .
H26A H 0.666086 0.964067 0.318864 0.065 Uiso 1 1 calc R U . . .
H26B H 0.795714 1.015565 0.375525 0.065 Uiso 1 1 calc R U . . .
H26C H 0.671654 1.028930 0.418538 0.065 Uiso 1 1 calc R U . . .
C32 C 0.9558(2) 0.36732(18) 0.7801(2) 0.0420(6) Uani 1 1 d . . . . .
H32A H 0.908281 0.309890 0.744122 0.063 Uiso 1 1 calc R U . . .
H32B H 0.938496 0.372254 0.846928 0.063 Uiso 1 1 calc R U . . .
H32C H 1.046104 0.356064 0.785854 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2886(3) 0.26411(18) 0.7706(2) 0.0428(6) Uani 1 1 d . . . . .
H30A H 0.336942 0.216098 0.739044 0.064 Uiso 1 1 calc R U . . .
H30B H 0.212032 0.230386 0.780747 0.064 Uiso 1 1 calc R U . . .
H30C H 0.339932 0.285898 0.835245 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0462(3) 0.8789(2) 0.3781(2) 0.0526(7) Uani 1 1 d . . . . .
H28A H 0.065532 0.875884 0.311824 0.079 Uiso 1 1 calc R U . . .
H28B H 0.090508 0.937122 0.415222 0.079 Uiso 1 1 calc R U . . .
H28C H -0.044744 0.887402 0.370978 0.079 Uiso 1 1 calc R U . . .


_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
O31 C7 1.371(3) . ?
O31 C32 1.423(3) . ?
O29 C3 1.368(3) . ?
O29 C30 1.423(3) . ?
O25 C17 1.371(3) . ?
O25 C26 1.419(3) . ?
O27 C21 1.368(3) . ?
O27 C28 1.422(3) . ?
C12 C16 1.428(3) . ?
C12 C13 1.421(3) . ?
C12 C11 1.416(3) . ?
C15 C16 1.425(3) . ?
C15 C22 1.410(3) . ?
C15 C1 1.427(3) . ?
C14 C5 1.407(3) . ?
C14 C13 1.427(3) . ?
C14 C1 1.427(3) . ?
C16 C19 1.413(3) . ?
C5 C6 1.423(3) . ?
C5 C4 1.418(3) . ?
C13 C8 1.411(3) . ?
C22 C24 1.419(3) . ?
C22 C21 1.431(3) . ?
C1 C2 1.409(3) . ?
C11 C17 1.432(3) . ?
C11 C10 1.414(3) . ?
C7 C8 1.431(3) . ?
C7 C6 1.366(3) . ?
C19 C18 1.426(3) . ?
C19 C20 1.423(3) . ?
C3 C2 1.433(3) . ?
C3 C4 1.370(3) . ?
C8 C9 1.420(3) . ?
C2 C23 1.419(3) . ?
C24 C23 1.362(3) . ?
C17 C18 1.370(3) . ?
C9 C10 1.360(3) . ?
C20 C21 1.366(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O31 C32 116.88(18) . . ?
C3 O29 C30 116.88(19) . . ?
C17 O25 C26 117.43(19) . . ?
C21 O27 C28 117.61(19) . . ?
C13 C12 C16 119.7(2) . . ?
C11 C12 C16 120.5(2) . . ?
C11 C12 C13 119.8(2) . . ?
C16 C15 C1 119.9(2) . . ?
C22 C15 C16 120.6(2) . . ?
C22 C15 C1 119.50(19) . . ?
C5 C14 C13 119.7(2) . . ?
C5 C14 C1 119.62(19) . . ?
C1 C14 C13 120.62(19) . . ?
C15 C16 C12 120.54(19) . . ?
C19 C16 C12 119.8(2) . . ?
C19 C16 C15 119.7(2) . . ?
C14 C5 C6 119.4(2) . . ?
C14 C5 C4 119.5(2) . . ?
C4 C5 C6 121.1(2) . . ?
C12 C13 C14 119.9(2) . . ?
C8 C13 C12 119.8(2) . . ?
C8 C13 C14 120.3(2) . . ?
C15 C22 C24 119.4(2) . . ?
C15 C22 C21 118.1(2) . . ?
C24 C22 C21 122.5(2) . . ?
C14 C1 C15 119.42(19) . . ?
C2 C1 C15 119.9(2) . . ?
C2 C1 C14 120.7(2) . . ?
C12 C11 C17 118.0(2) . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 C17 123.0(2) . . ?
O31 C7 C8 114.23(19) . . ?
C6 C7 O31 124.3(2) . . ?
C6 C7 C8 121.4(2) . . ?
C16 C19 C18 119.3(2) . . ?
C16 C19 C20 119.2(2) . . ?
C20 C19 C18 121.5(2) . . ?
O29 C3 C2 114.5(2) . . ?
O29 C3 C4 124.2(2) . . ?
C4 C3 C2 121.3(2) . . ?
C13 C8 C7 118.4(2) . . ?
C13 C8 C9 119.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C7 C6 C5 120.7(2) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C23 119.2(2) . . ?
C23 C2 C3 122.7(2) . . ?
C23 C24 C22 121.0(2) . . ?
C24 C23 C2 121.1(2) . . ?
O25 C17 C11 114.1(2) . . ?
C18 C17 O25 124.1(2) . . ?
C18 C17 C11 121.8(2) . . ?
C17 C18 C19 120.6(2) . . ?
C10 C9 C8 120.9(2) . . ?
C3 C4 C5 120.7(2) . . ?
C21 C20 C19 120.7(2) . . ?
O27 C21 C22 113.5(2) . . ?
C20 C21 O27 124.9(2) . . ?
C20 C21 C22 121.5(2) . . ?
C9 C10 C11 121.4(2) . . ?

_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 1.507
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_231004_mo-benzoperylene_plate_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446635'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
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'
O O 0.0492 0.0322 '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                   9.7680(4)
_cell_length_b                   10.9262(3)
_cell_length_c                   17.4458(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.678(3)
_cell_angle_gamma                90
_cell_volume                     1861.14(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      77.1630
_cell_measurement_theta_min      4.0070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.383
_diffrn_reflns_theta_min         4.776
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -37.00   0.50    1.50    --  -47.66  -4.00-176.00  162
  2  ω    -41.00  24.00   0.50    1.50    --  -47.66   4.00   0.00  130
  3  ω    -23.00  37.00   0.50    1.50    --   47.66  -4.00-176.00  120
  4  ω     37.00 119.00   0.50    1.50    --   47.66   4.00   0.00  164
  5  ω   -169.00 -86.00   0.50    6.00    --  -97.00  -4.00-176.00  166
  6  ω     94.00 175.00   0.50    6.00    --  104.77   4.00   0.00  162
  7  ω    -91.00 -23.00   0.50    1.50    --  -47.66 125.00  90.00  136
  8  ω    -25.00  24.00   0.50    1.50    --   47.66 -19.00 -60.00   98
  9  ω   -170.00 -89.00   0.50    6.00    --  -97.00 -19.00  90.00  162
 10  ω   -109.00 -25.00   0.50    6.00    --  -97.00  77.00 150.00  168
 11  ω   -169.00 -81.00   0.50    6.00    --  -97.00 -64.00 -66.21  176
 12  ω     33.00  64.00   0.50    6.00    --  104.77 -57.00 -30.00   62
 13  ω     36.00 111.00   0.50    6.00    --  104.77-125.00  60.00  150
 14  ω     33.00  64.00   0.50    6.00    --  104.77 -57.00  30.00   62
 15  ω     35.00 106.00   0.50    6.00    --  104.77 -99.00  60.00  142
 16  ω     35.00 106.00   0.50    6.00    --  104.77 -99.00 150.00  142
 17  ω     33.00  64.00   0.50    6.00    --  104.77 -57.00   0.00   62
 18  ω     33.00 105.00   0.50    6.00    --  104.77 -77.00 -30.00  144
 19  ω     35.00 106.00   0.50    6.00    --  104.77 -99.00  90.00  142
 20  ω     35.00 106.00   0.50    6.00    --  104.77 -99.00 -90.00  142
 21  ω     27.00  71.00   0.50    1.50    --   47.66  77.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1358122000
_diffrn_orient_matrix_UB_12      -0.0014138000
_diffrn_orient_matrix_UB_13      -0.0427577000
_diffrn_orient_matrix_UB_21      -0.0802272000
_diffrn_orient_matrix_UB_22      0.0078280000
_diffrn_orient_matrix_UB_23      -0.0772000000
_diffrn_orient_matrix_UB_31      0.0057581000
_diffrn_orient_matrix_UB_32      0.1407310000
_diffrn_orient_matrix_UB_33      0.0038801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2711
_reflns_number_total             3813
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.162
_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)+(0.0444P)²+2.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2028
_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. Others
 Fixed Sof: H5(0.45) H8(0.45) H22(0.55) H14(0.55) C7(0.55) H7(0.55) C6(0.55)
 H6(0.55) C24(0.45) H24(0.45) C23(0.45) H23(0.45)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C22(H22), C14(H14), C18(H18), C10(H10), C20(H20), C12(H12),
 C7(H7), C6(H6), C24(H24), C23(H23)
3.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C)
;
_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
O29 O 0.2326(3) 0.2863(2) 0.70361(15) 0.0629(7) Uani 1 1 d . . . . .
O25 O 0.1312(3) 0.7285(2) 0.42561(15) 0.0645(7) Uani 1 1 d . . . . .
O31 O 0.9467(3) 0.4771(3) 0.75230(17) 0.0708(8) Uani 1 1 d . . . . .
O27 O 0.8457(3) 0.9181(3) 0.47581(16) 0.0680(8) Uani 1 1 d . . . . .
C3 C 0.4268(4) 0.5242(3) 0.61025(19) 0.0465(8) Uani 1 1 d . . . . .
C1 C 0.6720(4) 0.5863(3) 0.62514(19) 0.0482(8) Uani 1 1 d . . . . .
C15 C 0.6516(4) 0.6775(3) 0.56576(19) 0.0473(8) Uani 1 1 d . . . . .
C4 C 0.4064(4) 0.6162(3) 0.55141(19) 0.0461(8) Uani 1 1 d . . . . .
C16 C 0.5189(4) 0.6922(3) 0.53084(19) 0.0462(8) Uani 1 1 d . . . . .
C5 C 0.2779(4) 0.6312(3) 0.5149(2) 0.0501(9) Uani 1 1 d . . . . .
H5 H 0.204317 0.582506 0.528362 0.060 Uiso 0.45 1 calc R U P A 1
C2 C 0.5591(4) 0.5133(3) 0.64734(19) 0.0463(8) Uani 1 1 d . . . . .
C19 C 0.4982(4) 0.7823(3) 0.47451(19) 0.0484(8) Uani 1 1 d . . . . .
C11 C 0.5776(4) 0.4262(3) 0.7068(2) 0.0487(8) Uani 1 1 d . . . . .
C8 C 0.3201(4) 0.4474(3) 0.6310(2) 0.0502(9) Uani 1 1 d . . . . .
H8 H 0.234313 0.453937 0.606794 0.060 Uiso 0.45 1 calc R U P B 1
C22 C 0.7579(4) 0.7537(3) 0.5436(2) 0.0526(9) Uani 1 1 d . . . . .
H22 H 0.845320 0.742850 0.565016 0.063 Uiso 0.55 1 calc R U P C 2
C14 C 0.7996(4) 0.5686(3) 0.6616(2) 0.0539(9) Uani 1 1 d . . . . .
H14 H 0.874581 0.613827 0.646129 0.065 Uiso 0.55 1 calc R U P D 2
C13 C 0.8162(4) 0.4831(3) 0.7214(2) 0.0536(9) Uani 1 1 d . . . . .
C17 C 0.2615(4) 0.7219(3) 0.4570(2) 0.0507(9) Uani 1 1 d . . . . .
C21 C 0.7343(4) 0.8465(3) 0.4892(2) 0.0529(9) Uani 1 1 d . . . . .
C18 C 0.3667(4) 0.7963(3) 0.4380(2) 0.0549(9) Uani 1 1 d . . . . .
H18 H 0.352845 0.856576 0.400960 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3440(4) 0.3590(3) 0.6896(2) 0.0510(9) Uani 1 1 d . . . . .
C10 C 0.4676(4) 0.3499(3) 0.7269(2) 0.0548(9) Uani 1 1 d . . . . .
H10 H 0.479860 0.292897 0.766105 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6076(4) 0.8606(3) 0.4549(2) 0.0559(9) Uani 1 1 d . . . . .
H20 H 0.593058 0.921947 0.418627 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7081(4) 0.4144(3) 0.7441(2) 0.0562(10) Uani 1 1 d . . . . .
H12 H 0.719922 0.359260 0.784408 0.067 Uiso 1 1 calc R U . . .
C32 C 0.9717(5) 0.3900(4) 0.8118(2) 0.0674(11) Uani 1 1 d . . . . .
H32A H 0.946722 0.309858 0.793634 0.101 Uiso 1 1 calc R U . . .
H32B H 0.918094 0.410490 0.855179 0.101 Uiso 1 1 calc R U . . .
H32C H 1.067141 0.390891 0.826546 0.101 Uiso 1 1 calc R U . . .
C28 C 0.8312(5) 1.0158(3) 0.4228(2) 0.0651(11) Uani 1 1 d . . . . .
H28A H 0.807134 0.983769 0.372997 0.098 Uiso 1 1 calc R U . . .
H28B H 0.916103 1.059689 0.420551 0.098 Uiso 1 1 calc R U . . .
H28C H 0.760449 1.070179 0.439040 0.098 Uiso 1 1 calc R U . . .
C26 C 0.1057(5) 0.8192(4) 0.3687(2) 0.0684(11) Uani 1 1 d . . . . .
H26A H 0.163942 0.805183 0.326229 0.103 Uiso 1 1 calc R U . . .
H26B H 0.124301 0.898636 0.390054 0.103 Uiso 1 1 calc R U . . .
H26C H 0.011599 0.814992 0.351436 0.103 Uiso 1 1 calc R U . . .
C30 C 0.2518(5) 0.1907(4) 0.7587(2) 0.0692(12) Uani 1 1 d . . . . .
H30A H 0.324209 0.137741 0.743006 0.104 Uiso 1 1 calc R U . . .
H30B H 0.168610 0.144535 0.762205 0.104 Uiso 1 1 calc R U . . .
H30C H 0.275440 0.225633 0.807778 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1916(7) 0.4692(6) 0.5941(4) 0.0488(15) Uani 0.55 1 d . . P E 2
H7 H 0.116676 0.422414 0.607919 0.059 Uiso 0.55 1 calc R U P E 2
C6 C 0.1741(7) 0.5557(6) 0.5394(4) 0.0503(15) Uani 0.55 1 d . . P E 2
H6 H 0.087284 0.565131 0.516923 0.060 Uiso 0.55 1 calc R U P E 2
C24 C 0.8889(9) 0.7205(8) 0.5727(5) 0.056(2) Uani 0.45 1 d . . P F 1
H24 H 0.965197 0.759723 0.553582 0.067 Uiso 0.45 1 calc R U P F 1
C23 C 0.9082(9) 0.6320(7) 0.6286(5) 0.056(2) Uani 0.45 1 d . . P F 1
H23 H 0.997216 0.613589 0.645120 0.067 Uiso 0.45 1 calc R U P F 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
O29 C9 1.375(4) . ?
O29 C30 1.428(4) . ?
O25 C17 1.373(4) . ?
O25 C26 1.419(4) . ?
O31 C13 1.371(4) . ?
O31 C32 1.423(4) . ?
O27 C21 1.366(4) . ?
O27 C28 1.416(4) . ?
C3 C4 1.446(5) . ?
C3 C2 1.433(5) . ?
C3 C8 1.395(5) . ?
C1 C15 1.447(5) . ?
C1 C2 1.424(5) . ?
C1 C14 1.397(5) . ?
C15 C16 1.425(5) . ?
C15 C22 1.394(5) . ?
C4 C16 1.431(5) . ?
C4 C5 1.401(5) . ?
C16 C19 1.401(5) . ?
C5 C17 1.420(5) . ?
C5 C6 1.384(7) . ?
C2 C11 1.415(5) . ?
C19 C18 1.425(5) . ?
C19 C20 1.419(5) . ?
C11 C10 1.413(5) . ?
C11 C12 1.420(5) . ?
C8 C9 1.421(5) . ?
C8 C7 1.414(7) . ?
C22 C21 1.403(5) . ?
C22 C24 1.410(9) . ?
C14 C13 1.406(5) . ?
C14 C23 1.404(9) . ?
C13 C12 1.364(5) . ?
C17 C18 1.360(5) . ?
C21 C20 1.367(5) . ?
C9 C10 1.358(5) . ?
C7 C6 1.350(9) . ?
C24 C23 1.383(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
C9 O29 C30 116.9(3) . . ?
C17 O25 C26 117.2(3) . . ?
C13 O31 C32 117.1(3) . . ?
C21 O27 C28 118.6(3) . . ?
C2 C3 C4 118.8(3) . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 C2 120.2(3) . . ?
C2 C1 C15 119.3(3) . . ?
C14 C1 C15 121.6(3) . . ?
C14 C1 C2 119.1(3) . . ?
C16 C15 C1 119.2(3) . . ?
C22 C15 C1 121.5(3) . . ?
C22 C15 C16 119.3(3) . . ?
C16 C4 C3 119.4(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C16 120.2(3) . . ?
C15 C16 C4 121.5(3) . . ?
C19 C16 C15 119.3(3) . . ?
C19 C16 C4 119.2(3) . . ?
C4 C5 C17 119.1(3) . . ?
C6 C5 C4 116.4(4) . . ?
C6 C5 C17 124.6(4) . . ?
C1 C2 C3 121.7(3) . . ?
C11 C2 C3 118.8(3) . . ?
C11 C2 C1 119.5(3) . . ?
C16 C19 C18 119.9(3) . . ?
C16 C19 C20 119.9(3) . . ?
C20 C19 C18 120.2(3) . . ?
C2 C11 C12 119.4(3) . . ?
C10 C11 C2 119.8(3) . . ?
C10 C11 C12 120.7(3) . . ?
C3 C8 C9 119.2(3) . . ?
C3 C8 C7 116.2(4) . . ?
C7 C8 C9 124.6(4) . . ?
C15 C22 C21 120.7(4) . . ?
C15 C22 C24 114.9(5) . . ?
C21 C22 C24 124.0(5) . . ?
C1 C14 C13 120.8(3) . . ?
C1 C14 C23 114.8(5) . . ?
C23 C14 C13 124.1(5) . . ?
O31 C13 C14 114.1(3) . . ?
C12 C13 O31 125.3(3) . . ?
C12 C13 C14 120.5(3) . . ?
O25 C17 C5 113.9(3) . . ?
C18 C17 O25 124.7(3) . . ?
C18 C17 C5 121.4(4) . . ?
O27 C21 C22 114.4(3) . . ?
O27 C21 C20 125.2(3) . . ?
C20 C21 C22 120.4(3) . . ?
C17 C18 C19 120.3(3) . . ?
O29 C9 C8 114.0(3) . . ?
C10 C9 O29 124.7(3) . . ?
C10 C9 C8 121.3(3) . . ?
C9 C10 C11 120.6(3) . . ?
C21 C20 C19 120.3(3) . . ?
C13 C12 C11 120.6(3) . . ?
C6 C7 C8 122.1(6) . . ?
C7 C6 C5 123.9(6) . . ?
C23 C24 C22 122.5(7) . . ?
C24 C23 C14 123.1(7) . . ?

_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 1.887
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_250220_mt-benzoperylene_plate_100k
_database_code_depnum_ccdc_archive 'CCDC 2446639'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 S4'
_chemical_formula_sum            'C26 H20 S4'
_chemical_formula_weight         460.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
_chemical_oxdiff_usercomment     'CSD: QIKNAZ'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.0737(2)
_cell_length_b                   9.0307(2)
_cell_length_c                   11.3090(5)
_cell_angle_alpha                89.351(3)
_cell_angle_beta                 77.263(3)
_cell_angle_gamma                87.865(2)
_cell_volume                     505.06(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0280
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11239
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.642
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -25.00   0.50    0.05    --  -97.00  57.00-150.00   86
  2  ω   -108.00 -25.00   0.50    0.05    --  -97.00  77.00  30.00  166
  3  ω    -68.00 -25.00   0.50    0.05    --  -97.00  57.00   0.00   86
  4  ω   -169.00 -49.00   0.50    0.05    --  -97.00   0.00  60.00  240
  5  ω   -169.00 -49.00   0.50    0.05    --  -97.00   0.00  60.00  240
  6  ω    -29.00  26.00   0.50    0.05    --  -47.91  19.00 -30.00  110
  7  ω    -29.00  26.00   0.50    0.05    --  -47.91  19.00 -60.00  110
  8  ω    -29.00  26.00   0.50    0.05    --  -47.91  19.00-120.00  110
  9  ω     21.00  96.00   0.50    0.05    --   47.91-132.00 -35.00  150
 10  ω     35.00 117.00   0.50    0.05    --  104.77-132.00 -35.00  164
 11  ω     24.00 100.00   0.50    0.05    --   47.91-137.00 147.00  152
 12  ω     33.00 120.00   0.50    0.05    --  104.77-137.00 147.00  174
 13  ω     36.00 111.00   0.50    0.05    --  104.77-125.00 150.00  150
 14  ω     33.00 104.00   0.50    0.05    --  104.77 -77.00 150.00  142
 15  ω     33.00  64.00   0.50    0.05    --  104.77 -57.00 120.00   62
 16  ω     33.00 104.00   0.50    0.05    --  104.77 -77.00 120.00  142
 17  ω     33.00  64.00   0.50    0.05    --  104.77 -57.00  30.00   62
 18  ω     33.00  64.00   0.50    0.05    --  104.77 -57.00 -30.00   62
 19  ω     33.00  64.00   0.50    0.05    --  104.77 -57.00 -90.00   62
 20  ω     33.00  64.00   0.50    0.05    --  104.77 -57.00-150.00   62
 21  ω    -24.00  24.00   0.50    0.05    --   47.91 -19.00 -60.00   96
 22  ω    -24.00  24.00   0.50    0.05    --   47.91 -19.00-120.00   96
 23  ω     68.00 120.00   0.50    0.05    --   47.91 137.00-148.00  104
 24  ω     68.00 175.00   0.50    0.05    --  104.77 137.00-148.00  214
 25  ω     72.00 175.00   0.50    0.05    --  104.77 132.00  34.00  206
 26  ω     72.00 118.00   0.50    0.05    --   47.91 132.00  34.00   92
 27  ω   -116.00 -27.00   0.50    0.05    --  -97.00 132.00  34.00  178
 28  ω    -96.00 -27.00   0.50    0.05    --  -47.91 132.00  34.00  138
 29  ω   -100.00 -29.00   0.50    0.05    --  -47.91 137.00-148.00  142
 30  ω   -120.00 -29.00   0.50    0.05    --  -97.00 137.00-148.00  182
 31  ω   -120.00 -29.00   0.50    0.05    --  -97.00 137.00-148.00  182
 32  ω   -170.00 -89.00   0.50    0.05    --  -97.00 -19.00-180.00  162
 33  ω   -169.00 -89.00   0.50    0.05    --  -97.00 -37.00 -90.00  160
 34  ω   -169.00 -74.00   0.50    0.05    --  -97.00-137.00 147.00  190
 35  ω   -120.00 -74.00   0.50    0.05    --  -47.91-137.00 147.00   92
 36  ω   -169.00 -84.00   0.50    0.05    --  -97.00 -57.00  30.00  170
 37  ω   -167.00 -91.00   0.50    0.05    --  -97.00 -99.00 -30.00  152
 38  ω   -167.00 -91.00   0.50    0.05    --  -97.00 -99.00 -90.00  152
 39  ω   -167.00 -78.00   0.50    0.05    --  -97.00-132.00 -35.00  178
 40  ω   -120.00 -35.00   0.50    0.05    --  -47.91 -57.00-120.00  170
 41  ω   -120.00 -27.00   0.50    0.05    --  -47.91 -77.00 -30.00  186
 42  ω   -120.00 -69.00   0.50    0.05    --  -47.91 -57.00  30.00  102
 43  ω   -120.00 -27.00   0.50    0.05    --  -47.91 -77.00 120.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0629616000
_diffrn_orient_matrix_UB_12      -0.0016235000
_diffrn_orient_matrix_UB_13      0.1396359000
_diffrn_orient_matrix_UB_21      0.0856136000
_diffrn_orient_matrix_UB_22      -0.1655605000
_diffrn_orient_matrix_UB_23      -0.0014776000
_diffrn_orient_matrix_UB_31      0.2928025000
_diffrn_orient_matrix_UB_32      0.0415891000
_diffrn_orient_matrix_UB_33      -0.0022606000
_diffrn_oxdiff_digest_hkl        
;
4399037a40736df485d4b5c3f8f5edbc4b4eee
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1821
_reflns_number_total             1993
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.182
_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)+3.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1814
_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. Others
 Fixed Sof: H003(0.5) H006(0.5) C00F(0.5) H00H(0.5) C00G(0.5) H00I(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C004(H004), C006(H006), C00B(H00B), C00F(H00H), C00G(H00I)
3.b Idealised Me refined as rotating group:
 C00D(H00A,H00C,H00D), C00E(H00E,H00F,H00G)
;
_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
S001 S 0.5971(3) 0.16441(14) 0.75249(12) 0.0287(3) Uani 1 1 d . . . . .
S002 S 0.5263(3) 0.29498(17) 0.05869(13) 0.0380(4) Uani 1 1 d . . . . .
C003 C 0.2521(10) 0.3592(5) 0.6752(5) 0.0237(10) Uani 1 1 d . . . . .
H003 H 0.193815 0.382569 0.758817 0.028 Uiso 0.5 1 calc R U P A 2
C004 C 0.5592(10) 0.2225(5) 0.5153(5) 0.0265(11) Uani 1 1 d . . . . .
H004 H 0.705726 0.153010 0.490588 0.032 Uiso 1 1 calc R U . . .
C005 C 0.4385(10) 0.2925(5) 0.4274(5) 0.0256(11) Uani 1 1 d . . . . .
C006 C 0.1938(10) 0.4296(5) 0.2522(5) 0.0253(11) Uani 1 1 d . . . . .
H006 H 0.109153 0.473675 0.192800 0.030 Uiso 0.5 1 calc R U P B 2
C007 C 0.4680(10) 0.2534(5) 0.6354(5) 0.0250(11) Uani 1 1 d . . . . .
C008 C 0.1269(10) 0.4284(5) 0.5894(5) 0.0236(10) Uani 1 1 d . . . . .
C009 C 0.0987(10) 0.4648(5) 0.3732(5) 0.0244(10) Uani 1 1 d . . . . .
C00A C 0.2183(10) 0.3968(5) 0.4637(5) 0.0246(11) Uani 1 1 d . . . . .
C00B C 0.5374(10) 0.2625(6) 0.3022(5) 0.0257(11) Uani 1 1 d . . . . .
H00B H 0.688799 0.196060 0.277670 0.031 Uiso 1 1 calc R U . . .
C00C C 0.4181(11) 0.3278(6) 0.2160(5) 0.0278(11) Uani 1 1 d . . . . .
C00D C 0.8695(11) 0.0472(6) 0.6712(5) 0.0318(12) Uani 1 1 d . . . . .
H00A H 1.002927 0.108137 0.618290 0.048 Uiso 1 1 calc R U . . .
H00C H 0.798454 -0.023414 0.621959 0.048 Uiso 1 1 calc R U . . .
H00D H 0.955705 -0.006980 0.728947 0.048 Uiso 1 1 calc R U . . .
C00E C 0.7961(12) 0.1574(7) 0.0494(5) 0.0364(13) Uani 1 1 d . . . . .
H00E H 0.871579 0.132734 -0.035843 0.055 Uiso 1 1 calc R U . . .
H00F H 0.725603 0.068093 0.093397 0.055 Uiso 1 1 calc R U . . .
H00G H 0.937907 0.196506 0.085410 0.055 Uiso 1 1 calc R U . . .
C00F C 0.1595(19) 0.3987(11) 0.7958(9) 0.023(2) Uani 0.5 1 d . . P C 1
H00H H 0.245461 0.355026 0.854923 0.027 Uiso 0.5 1 calc R U P C 1
C00G C 0.055(2) 0.4999(11) 0.1670(10) 0.026(2) Uani 0.5 1 d . . P D 1
H00I H 0.111427 0.476216 0.083362 0.031 Uiso 0.5 1 calc R U P D 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
S001 C007 1.774(5) . ?
S001 C00D 1.797(5) . ?
S002 C00C 1.767(5) . ?
S002 C00E 1.800(5) . ?
C003 C007 1.425(7) . ?
C003 C008 1.401(7) . ?
C003 C00F 1.387(11) . ?
C004 C005 1.410(7) . ?
C004 C007 1.363(7) . ?
C005 C00A 1.425(6) . ?
C005 C00B 1.419(7) . ?
C006 C009 1.383(7) . ?
C006 C00C 1.426(7) . ?
C006 C00G 1.442(11) . ?
C008 C009 1.461(7) 2_566 ?
C008 C00A 1.424(7) . ?
C009 C00A 1.423(7) . ?
C00B C00C 1.373(7) . ?
C00F C00G 1.390(14) 2_566 ?

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
C007 S001 C00D 103.3(3) . . ?
C00C S002 C00E 103.5(3) . . ?
C008 C003 C007 119.1(5) . . ?
C00F C003 C007 123.1(6) . . ?
C00F C003 C008 117.8(6) . . ?
C007 C004 C005 120.8(5) . . ?
C004 C005 C00A 120.0(5) . . ?
C004 C005 C00B 120.7(4) . . ?
C00B C005 C00A 119.3(4) . . ?
C009 C006 C00C 120.5(5) . . ?
C009 C006 C00G 116.8(6) . . ?
C00C C006 C00G 122.7(6) . . ?
C003 C007 S001 115.2(4) . . ?
C004 C007 S001 123.8(4) . . ?
C004 C007 C003 121.0(5) . . ?
C003 C008 C009 120.8(5) . 2_566 ?
C003 C008 C00A 120.6(4) . . ?
C00A C008 C009 118.6(4) . 2_566 ?
C006 C009 C008 120.7(5) . 2_566 ?
C006 C009 C00A 120.5(4) . . ?
C00A C009 C008 118.7(5) . 2_566 ?
C008 C00A C005 118.5(4) . . ?
C009 C00A C005 118.8(5) . . ?
C009 C00A C008 122.7(4) . . ?
C00C C00B C005 121.2(4) . . ?
C006 C00C S002 116.4(4) . . ?
C00B C00C S002 124.0(4) . . ?
C00B C00C C006 119.6(5) . . ?
C003 C00F C00G 122.2(9) . 2_566 ?
C00F C00G C006 121.6(9) 2_566 . ?

_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 1.574
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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_250220_mt-benzoperylene_plate_200k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446640'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5-ac7-013
(compiled 2025.01.02 svn.rf662f148 for Rigaku Oxford Diffraction, GUI svn.r7109)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 S4'
_chemical_formula_sum            'C26 H20 S4'
_chemical_formula_weight         460.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHS
_chemical_oxdiff_usercomment     ' '
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.09140(10)
_cell_length_b                   9.07180(10)
_cell_length_c                   11.3386(2)
_cell_angle_alpha                89.4690(10)
_cell_angle_beta                 77.308(2)
_cell_angle_gamma                87.6390(10)
_cell_volume                     510.479(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14965
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.6860
_cell_measurement_theta_min      3.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.94a (Rigaku Oxford Diffraction, 2025)
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    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.257
_diffrn_reflns_theta_min         3.996
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -26.00   0.50    0.05    --  -97.00  57.00-180.00   78
  2  ω    -72.00 -36.00   0.50    0.05    --  -97.00 125.00 -90.00   72
  3  ω   -108.00 -80.00   0.50    0.05    --  -97.00 125.00 -90.00   56
  4  ω    -58.00 -27.00   0.50    0.05    --  -97.00  57.00 -60.00   62
  5  ω    -69.00  24.00   0.50    0.05    --  -48.04  77.00  60.00  186
  6  ω     27.00 119.00   0.50    0.05    --   48.04  77.00 150.00  184
  7  ω     35.00 119.00   0.50    0.05    --   48.04  57.00  30.00  168
  8  ω     27.00 119.00   0.50    0.05    --   48.04  77.00 -30.00  184
  9  ω     27.00 119.00   0.50    0.05    --   48.04  77.00 -90.00  184
 10  ω     27.00 119.00   0.50    0.05    --   48.04  77.00-150.00  184
 11  ω     35.00 119.00   0.50    0.05    --   48.04  57.00-180.00  168
 12  ω     40.00 120.00   0.50    0.05    --   48.04  37.00  30.00  160
 13  ω     31.00 124.00   0.50    0.05    --   52.00  78.00  79.00  186
 14  ω     33.00 124.00   0.50    0.05    --   52.00  74.00 127.98  182
 15  ω     35.00 128.00   0.50    0.05    --   56.00  77.00  57.81  186
 16  ω     39.00 131.00   0.50    0.05    --   60.00  77.00  32.08  184
 17  ω     44.00 136.00   0.50    0.05    --   64.00  75.00  27.61  184
 18  ω     48.00 139.00   0.50    0.05    --   68.00  75.00-172.87  182
 19  ω     42.00 131.00   0.50    0.05    --   60.00  71.00 177.21  178
 20  ω      0.00  27.00   0.50    0.05    --   28.00  93.00  51.84   54
 21  ω     35.00  91.00   0.50    0.05    --  104.77 -77.00 -90.00  112
 22  ω     36.00 101.00   0.50    0.05    --  104.77 -77.00  90.00  130
 23  ω     34.00  62.00   0.50    0.05    --  104.77 -57.00 150.00   56
 24  ω     37.00  72.00   0.50    0.05    --  104.77 -99.00  90.00   70
 25  ω     66.00 106.00   0.50    0.05    --  104.77 -99.00  30.00   80
 26  ω     17.00  92.00   0.50    0.05    --   48.04-125.00   0.00  150
 27  ω     42.00  70.00   0.50    0.05    --  104.77-125.00 -90.00   56
 28  ω     39.00  99.00   0.50    0.05    --  104.77-125.00-120.00  120
 29  ω     79.00 105.00   0.50    0.05    --  104.77-125.00 -90.00   52
 30  ω     36.00  80.00   0.50    0.05    --  104.77 -99.00   0.00   88
 31  ω     36.00  62.00   0.50    0.05    --  104.77 -99.00  30.00   52
 32  ω     51.00 101.00   0.50    0.05    --  104.77 -99.00  60.00  100
 33  ω     81.00 106.00   0.50    0.05    --  104.77 -99.00  90.00   50
 34  ω   -119.00 -27.00   0.50    0.05    --  -48.04 -77.00 -60.00  184
 35  ω   -119.00 -27.00   0.50    0.05    --  -48.04 -77.00-120.00  184
 36  ω   -119.00 -35.00   0.50    0.05    --  -48.04 -57.00-180.00  168
 37  ω   -120.00 -41.00   0.50    0.05    --  -48.04 -19.00-150.00  158
 38  ω   -119.00 -35.00   0.50    0.05    --  -48.04 -57.00 -90.00  168
 39  ω   -119.00 -35.00   0.50    0.05    --  -48.04 -57.00 -30.00  168
 40  ω   -120.00 -40.00   0.50    0.05    --  -48.04 -26.00   0.13  160
 41  ω   -119.00 -35.00   0.50    0.05    --  -48.04 -57.00  60.00  168
 42  ω   -120.00 -41.00   0.50    0.05    --  -48.04 -19.00 120.00  158
 43  ω   -160.00 -77.00   0.50    0.05    --  -88.00 -51.00 155.95  166
 44  ω   -169.00 -76.00   0.50    0.05    --  -97.00 -77.00  90.00  186
 45  ω   -169.00 -76.00   0.50    0.05    --  -97.00 -77.00  90.00  186
 46  ω   -125.00 -77.00   0.50    0.05    --  -97.00 -77.00   0.00   96
 47  ω   -111.00 -80.00   0.50    0.05    --  -97.00 -74.00 -68.79   62
 48  ω   -117.00 -80.00   0.50    0.05    --  -97.00 -76.00-107.63   74
 49  ω   -165.00-125.00   0.50    0.05    --  -97.00 -76.00-107.63   80
 50  ω   -156.00 -82.00   0.50    0.05    --  -97.00 -77.00-150.00  148
 51  ω   -162.00-117.00   0.50    0.05    --  -97.00 -74.00 -68.79   90
 52  ω   -164.00 -76.00   0.50    0.05    --  -92.00 -66.00-100.82  176
 53  ω   -144.00 -55.00   0.50    0.05    --  -72.00 -69.00 -17.60  178
 54  ω   -164.00 -76.00   0.50    0.05    --  -92.00 -66.00-100.82  176
 55  ω   -156.00 -66.00   0.50    0.05    --  -84.00 -71.00  -0.94  180
 56  ω   -156.00 -68.00   0.50    0.05    --  -84.00 -65.00   1.41  176
 57  ω   -156.00 -68.00   0.50    0.05    --  -84.00 -65.00   1.41  176
 58  ω   -139.00 -53.00   0.50    0.05    --  -68.00 -63.00  38.72  172
 59  ω   -139.00 -52.00   0.50    0.05    --  -68.00 -66.00 109.06  174
 60  ω   -156.00 -68.00   0.50    0.05    --  -84.00 -64.00 133.13  176
 61  ω   -128.00 -79.00   0.50    0.05    --  -97.00 -71.00 149.43   98
 62  ω   -139.00 -52.00   0.50    0.05    --  -68.00 -66.00 109.06  174
 63  ω   -136.00 -49.00   0.50    0.05    --  -64.00 -63.00  77.52  174
 64  ω   -148.00 -61.00   0.50    0.05    --  -76.00 -62.00   7.46  174
 65  ω   -160.00 -73.00   0.50    0.05    --  -88.00 -62.00 -75.48  174
 66  ω   -160.00 -73.00   0.50    0.05    --  -88.00 -62.00 -75.48  174
 67  ω   -139.00 -53.00   0.50    0.05    --  -68.00 -62.00-102.60  172
 68  ω   -144.00 -58.00   0.50    0.05    --  -72.00 -61.00 -90.89  172
 69  ω   -152.00 -66.00   0.50    0.05    --  -80.00 -61.00 -91.91  172
 70  ω   -139.00 -54.00   0.50    0.05    --  -68.00 -60.00 -75.68  170
 71  ω   -139.00 -53.00   0.50    0.05    --  -68.00 -63.00-114.72  172
 72  ω   -139.00 -53.00   0.50    0.05    --  -68.00 -63.00-126.81  172
 73  ω   -139.00 -53.00   0.50    0.05    --  -68.00 -62.00-137.38  172
 74  ω   -144.00 -58.00   0.50    0.05    --  -72.00 -61.00-146.08  172
 75  ω   -139.00 -54.00   0.50    0.05    --  -68.00 -60.00 -75.68  170
 76  ω   -144.00 -58.00   0.50    0.05    --  -72.00 -60.00 -80.68  172
 77  ω   -122.00 -87.00   0.50    0.05    --  -97.00 -59.00 -34.25   70
 78  ω   -153.00-125.00   0.50    0.05    --  -97.00 -59.00 -34.25   56
 79  ω   -156.00 -70.00   0.50    0.05    --  -84.00 -59.00 -63.67  172
 80  ω   -144.00 -58.00   0.50    0.05    --  -72.00 -60.00  22.71  172
 81  ω   -156.00 -70.00   0.50    0.05    --  -84.00 -59.00  25.51  172
 82  ω   -160.00 -74.00   0.50    0.05    --  -88.00 -59.00 113.32  172
 83  ω   -160.00 -74.00   0.50    0.05    --  -88.00 -59.00 113.32  172
 84  ω   -168.00 -83.00   0.50    0.05    --  -96.00 -58.00 102.77  170
 85  ω   -152.00 -67.00   0.50    0.05    --  -80.00 -58.00  94.79  170
 86  ω   -120.00 -88.00   0.50    0.05    --  -97.00 -58.00  56.77   64
 87  ω   -154.00-129.00   0.50    0.05    --  -97.00 -58.00  56.77   50
 88  ω   -168.00 -83.00   0.50    0.05    --  -96.00 -58.00 102.77  170
 89  ω   -148.00 -63.00   0.50    0.05    --  -76.00 -58.00  62.44  170
 90  ω   -144.00 -59.00   0.50    0.05    --  -72.00 -58.00 178.68  170
 91  ω   -144.00 -59.00   0.50    0.05    --  -72.00 -58.00 178.68  170
 92  ω   -148.00 -90.00   0.50    0.05    --  -97.00 -60.00  29.94  116
 93  ω   -158.00 -86.00   0.50    0.05    --  -97.00 -57.00  16.59  144
 94  ω   -144.00 -59.00   0.50    0.05    --  -72.00 -58.00 -65.98  170
 95  ω   -148.00 -62.00   0.50    0.05    --  -76.00 -59.00-156.94  172
 96  ω   -148.00 -63.00   0.50    0.05    --  -76.00 -58.00-168.48  170
 97  ω   -156.00 -71.00   0.50    0.05    --  -84.00 -56.00-174.41  170
 98  ω   -156.00 -71.00   0.50    0.05    --  -84.00 -56.00-174.41  170
 99  ω   -160.00 -76.00   0.50    0.05    --  -88.00 -55.00  77.21  168
100  ω   -160.00 -77.00   0.50    0.05    --  -88.00 -51.00 155.95  166
101  ω   -166.00 -82.00   0.50    0.05    --  -97.00-125.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642227000
_diffrn_orient_matrix_UB_12      0.0018631000
_diffrn_orient_matrix_UB_13      0.1392498000
_diffrn_orient_matrix_UB_21      0.0845268000
_diffrn_orient_matrix_UB_22      -0.1649468000
_diffrn_orient_matrix_UB_23      0.0010621000
_diffrn_orient_matrix_UB_31      0.2916954000
_diffrn_orient_matrix_UB_32      0.0409481000
_diffrn_orient_matrix_UB_33      -0.0021831000
_diffrn_oxdiff_digest_hkl        
;
4348c4eb7556bc06169b09688d97d90ecf2277
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1803
_reflns_number_total             2035
_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 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.94a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-013 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.228
_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)+(0.0343P)²+3.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2241
_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. Others
 Fixed Sof: H003(0.5) H005(0.5) C00F(0.5) H00H(0.5) C00G(0.5) H00I(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C003(H003), C005(H005), C007(H007), C00B(H00B), C00F(H00H), C00G(H00I)
3.b Idealised Me refined as rotating group:
 C00D(H00A,H00C,H00D), C00E(H00E,H00F,H00G)
;
_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
S001 S 0.5957(3) 0.16532(18) 0.75154(15) 0.0429(5) Uani 1 1 d . . . . .
S002 S 0.5238(4) 0.2944(2) 0.05992(15) 0.0551(6) Uani 1 1 d . . . . .
C003 C 0.1936(13) 0.4306(7) 0.2529(5) 0.0356(13) Uani 1 1 d . . . . .
H003 H 0.109713 0.475014 0.193674 0.043 Uiso 0.5 1 calc R U P A 1
C004 C 0.1270(12) 0.4286(6) 0.5889(5) 0.0325(12) Uani 1 1 d . . . . .
C005 C 0.2514(12) 0.3597(6) 0.6741(6) 0.0334(13) Uani 1 1 d . . . . .
H005 H 0.192605 0.382997 0.757501 0.040 Uiso 0.5 1 calc R U P B 1
C006 C 0.0985(12) 0.4650(6) 0.3737(6) 0.0336(13) Uani 1 1 d . . . . .
C007 C 0.5586(12) 0.2226(6) 0.5154(6) 0.0360(13) Uani 1 1 d . . . . .
H007 H 0.703800 0.152555 0.490631 0.043 Uiso 1 1 calc R U . . .
C008 C 0.2171(12) 0.3973(6) 0.4637(5) 0.0321(12) Uani 1 1 d . . . . .
C009 C 0.4376(12) 0.2940(6) 0.4276(5) 0.0341(13) Uani 1 1 d . . . . .
C00A C 0.4677(12) 0.2539(6) 0.6347(6) 0.0338(13) Uani 1 1 d . . . . .
C00B C 0.5370(12) 0.2631(7) 0.3024(6) 0.0376(14) Uani 1 1 d . . . . .
H00B H 0.687749 0.196427 0.277919 0.045 Uiso 1 1 calc R U . . .
C00C C 0.4177(13) 0.3283(7) 0.2168(6) 0.0380(14) Uani 1 1 d . . . . .
C00D C 0.8673(14) 0.0482(7) 0.6716(6) 0.0460(16) Uani 1 1 d . . . . .
H00A H 0.993787 0.107513 0.614579 0.069 Uiso 1 1 calc R U . . .
H00C H 0.795718 -0.026981 0.627082 0.069 Uiso 1 1 calc R U . . .
H00D H 0.961008 0.000154 0.729234 0.069 Uiso 1 1 calc R U . . .
C00E C 0.7911(16) 0.1570(9) 0.0509(7) 0.055(2) Uani 1 1 d . . . . .
H00E H 0.863906 0.130520 -0.033966 0.083 Uiso 1 1 calc R U . . .
H00F H 0.721238 0.069205 0.096159 0.083 Uiso 1 1 calc R U . . .
H00G H 0.934179 0.196259 0.085408 0.083 Uiso 1 1 calc R U . . .
C00F C 0.157(2) 0.3994(13) 0.7951(11) 0.035(3) Uani 0.5 1 d . . P C 2
H00H H 0.243815 0.356174 0.853824 0.042 Uiso 0.5 1 calc R U P C 2
C00G C -0.057(3) 0.4987(13) 0.8331(11) 0.036(3) Uani 0.5 1 d . . P C 2
H00I H -0.115242 0.521021 0.916718 0.043 Uiso 0.5 1 calc R U P C 2


_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
S001 C00A 1.772(6) . ?
S001 C00D 1.791(6) . ?
S002 C00C 1.768(6) . ?
S002 C00E 1.793(7) . ?
C003 C006 1.383(8) . ?
C003 C00C 1.430(8) . ?
C003 C00G 1.448(13) 2_566 ?
C004 C005 1.396(8) . ?
C004 C006 1.460(8) 2_566 ?
C004 C008 1.420(8) . ?
C005 C00A 1.428(8) . ?
C005 C00F 1.396(13) . ?
C006 C008 1.418(8) . ?
C007 C009 1.419(8) . ?
C007 C00A 1.359(9) . ?
C008 C009 1.423(8) . ?
C009 C00B 1.426(8) . ?
C00B C00C 1.371(8) . ?
C00F C00G 1.380(17) . ?

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
C00A S001 C00D 103.6(3) . . ?
C00C S002 C00E 103.4(3) . . ?
C006 C003 C00C 120.2(5) . . ?
C006 C003 C00G 117.4(7) . 2_566 ?
C00C C003 C00G 122.4(7) . 2_566 ?
C005 C004 C006 120.8(5) . 2_566 ?
C005 C004 C008 120.9(5) . . ?
C008 C004 C006 118.3(5) . 2_566 ?
C004 C005 C00A 119.4(6) . . ?
C00F C005 C004 117.6(7) . . ?
C00F C005 C00A 123.0(7) . . ?
C003 C006 C004 120.5(5) . 2_566 ?
C003 C006 C008 120.7(5) . . ?
C008 C006 C004 118.7(5) . 2_566 ?
C00A C007 C009 120.3(5) . . ?
C004 C008 C009 118.1(5) . . ?
C006 C008 C004 123.0(5) . . ?
C006 C008 C009 118.9(5) . . ?
C007 C009 C008 120.4(5) . . ?
C007 C009 C00B 120.1(5) . . ?
C008 C009 C00B 119.5(5) . . ?
C005 C00A S001 115.3(5) . . ?
C007 C00A S001 123.7(4) . . ?
C007 C00A C005 120.9(5) . . ?
C00C C00B C009 120.8(5) . . ?
C003 C00C S002 116.2(5) . . ?
C00B C00C S002 123.9(5) . . ?
C00B C00C C003 119.9(6) . . ?
C00G C00F C005 122.8(10) . . ?

_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 1.823
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_231005_mo-benzoperylene_prism_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2446638'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D5SC03215F 2025
loop_
_audit_author_name
_audit_author_address
'Kirill Bulgarevich'
;RIKEN
Japan
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     ' '
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'
O O 0.0492 0.0322 '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                   10.8935(2)
_cell_length_b                   18.7430(4)
_cell_length_c                   18.9847(3)
_cell_angle_alpha                85.8831(14)
_cell_angle_beta                 76.1584(16)
_cell_angle_gamma                79.9947(18)
_cell_volume                     3704.58(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3760
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71047
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.607
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  54.00   0.50    0.30    --   47.91 -50.00 150.00  154
  2  ω     37.00 120.00   0.50    0.30    --   47.91  50.00 -62.00  166
  3  ω    -59.00 -25.00   0.50    1.50    --  -97.00  50.00 -62.00   68
  4  ω   -169.00 -86.00   0.50    1.50    --  -97.00 -50.00 150.00  166
  5  ω     94.00 175.00   0.50    1.50    --  104.77  50.00 -62.00  162
  6  ω    -91.00 -23.00   0.50    0.30    --  -47.91 125.00  60.00  136
  7  ω    -28.00  26.00   0.50    0.30    --  -47.91  19.00-120.00  108
  8  ω    -58.00  24.00   0.50    0.30    --  -47.91  50.00 -62.00  164
  9  ω   -120.00 -37.00   0.50    0.30    --  -47.91 -50.00 150.00  166
 10  ω    -23.00  61.00   0.50    0.30    --   47.91 -57.00-180.00  168
 11  ω    -24.00  24.00   0.50    0.30    --   47.91 -19.00-150.00   96
 12  ω    -24.00  24.00   0.50    0.30    --   47.91 -19.00   0.00   96
 13  ω    -68.00 -25.00   0.50    1.50    --  -97.00  57.00 120.00   86
 14  ω   -169.00 -84.00   0.50    1.50    --  -97.00 -58.00  -9.17  170
 15  ω    -68.00 -25.00   0.50    1.50    --  -97.00  57.00  90.00   86
 16  ω   -169.00 -85.00   0.50    1.50    --  -97.00 -54.00-127.13  168
 17  ω   -111.00 -28.00   0.50    1.50    --  -97.00 125.00 120.00  166
 18  ω   -111.00 -28.00   0.50    1.50    --  -97.00 125.00 -60.00  166
 19  ω    -68.00 -25.00   0.50    1.50    --  -97.00  57.00   0.00   86
 20  ω   -169.00 -87.00   0.50    1.50    --  -97.00 -47.00-145.84  164
 21  ω   -109.00 -25.00   0.50    1.50    --  -97.00  77.00 120.00  168
 22  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00-180.00  142
 23  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00 -90.00  142
 24  ω     36.00 111.00   0.50    1.50    --  104.77-125.00  90.00  150
 25  ω     97.00 175.00   0.50    1.50    --  104.77  19.00  90.00  156
 26  ω     36.00 111.00   0.50    1.50    --  104.77-125.00  60.00  150
 27  ω     36.00 111.00   0.50    1.50    --  104.77-125.00-120.00  150
 28  ω     97.00 175.00   0.50    1.50    --  104.77  37.00  60.00  156
 29  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00  90.00  142
 30  ω     33.00  64.00   0.50    1.50    --  104.77 -57.00  90.00   62
 31  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00 -60.00  142
 32  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00-120.00  142
 33  ω     35.00 106.00   0.50    1.50    --  104.77 -99.00   0.00  142
 34  ω     33.00  64.00   0.50    1.50    --  104.77 -57.00 -60.00   62
 35  ω   -120.00 -27.00   0.50    0.30    --  -47.91 -77.00 -90.00  186
 36  ω     35.00  86.00   0.50    0.30    --   47.91  57.00 120.00  102
 37  ω     27.00 120.00   0.50    0.30    --   47.91  77.00  30.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1199502000
_diffrn_orient_matrix_UB_12      -0.0369854000
_diffrn_orient_matrix_UB_13      0.0215361000
_diffrn_orient_matrix_UB_21      0.0366807000
_diffrn_orient_matrix_UB_22      -0.0357783000
_diffrn_orient_matrix_UB_23      -0.0743400000
_diffrn_orient_matrix_UB_31      0.0777957000
_diffrn_orient_matrix_UB_32      -0.0657980000
_diffrn_orient_matrix_UB_33      0.0316377000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12803
_reflns_number_total             15119
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         15119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+2.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1406
_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. Others
 Fixed Sof: H11(0.25) H17(0.75) H44(0.4) H41(0.4) H35(0.6) H52(0.6) H65(0.75)
 H84(0.25) H5(0.75) H72(0.25) H20(0.25) H79(0.75) H95(0.6) H102(0.4) C19(0.75)
 H19(0.75) H115(0.4) H107(0.6) C18(0.75) H18(0.75) C86(0.75) H86(0.75)
 C85(0.75) H85(0.75) C42(0.6) H42(0.6) C117(0.6) H117(0.6) C43(0.6) H43(0.6)
 C116(0.6) H116(0.6) C53(0.4) H53(0.4) C54(0.4) H54(0.4) C23(0.4) H23(0.4)
 C25(0.4) H25(0.4) C27(0.25) H27(0.25) C29(0.25) H29(0.25) C55(0.25) H55(0.25)
 C57(0.25) H57(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C17(H17), C44(H44), C41(H41), C37(H37), C35(H35),
 C39(H39), C52(H52), C65(H65), C82(H82), C84(H84), C67(H67), C5(H5), C72(H72),
 C20(H20), C50(H50), C48(H48), C79(H79), C13(H13), C22(H22), C77(H77), C7(H7),
 C74(H74), C104(H104), C95(H95), C109(H109), C97(H97), C102(H102), C19(H19),
 C115(H115), C107(H107), C113(H113), C18(H18), C86(H86), C85(H85), C42(H42),
 C117(H117), C43(H43), C116(H116), C53(H53), C54(H54), C23(H23), C25(H25),
 C27(H27), C29(H29), C55(H55), C57(H57)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C92(H92A,H92B,H92C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C81(H81A,
 H81B,H81C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C90(H90A,H90B,H90C),
 C88(H88A,H88B,H88C), C121(H12A,H12B,H12C), C123(H12D,H12E,H12F), C111(H11A,
 H11B,H11C), C119(H11D,H11E,H11F)
;
_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
O27 O 1.93017(12) 0.37102(7) 0.40874(7) 0.0292(3) Uani 1 1 d . . . . .
O25 O 1.26710(12) 0.31082(6) 0.47304(7) 0.0291(3) Uani 1 1 d . . . . .
O57 O 1.27502(12) 0.82643(7) 0.69790(7) 0.0293(3) Uani 1 1 d . . . . .
O91 O 0.73224(12) 0.86550(7) 0.91480(7) 0.0293(3) Uani 1 1 d . . . . .
O29 O 1.73727(13) 0.73430(7) 0.33516(8) 0.0322(3) Uani 1 1 d . . . . .
O23 O 1.07639(12) 0.66974(7) 0.39168(7) 0.0311(3) Uani 1 1 d . . . . .
O55 O 0.58608(12) 0.90154(8) 0.71969(7) 0.0320(3) Uani 1 1 d . . . . .
O61 O 0.69937(13) 0.97849(7) 0.35330(7) 0.0296(3) Uani 1 1 d . . . . .
O89 O 1.39927(13) 1.18020(7) 0.89141(7) 0.0343(3) Uani 1 1 d . . . . .
O87 O 1.38026(13) 0.81964(7) 0.97378(8) 0.0353(3) Uani 1 1 d . . . . .
O59 O 1.38939(13) 0.90218(7) 0.32746(7) 0.0321(3) Uani 1 1 d . . . . .
O80 O 0.75542(14) 1.22788(7) 0.82469(8) 0.0357(3) Uani 1 1 d . . . . .
O122 O 1.32476(14) 0.63419(8) 0.82368(7) 0.0387(3) Uani 1 1 d . . . . .
O120 O 0.46970(14) 0.55099(8) 1.13019(7) 0.0385(3) Uani 1 1 d . . . . .
O110 O 1.10559(15) 0.55603(9) 1.19032(8) 0.0437(4) Uani 1 1 d . . . . .
O118 O 0.67794(17) 0.65294(10) 0.77193(8) 0.0512(4) Uani 1 1 d . . . . .
C2 C 1.54367(17) 0.44737(9) 0.41803(9) 0.0231(3) Uani 1 1 d . . . . .
C10 C 1.37139(17) 0.54918(9) 0.40529(9) 0.0238(3) Uani 1 1 d . . . . .
C46 C 0.96514(17) 0.88946(9) 0.60123(9) 0.0230(3) Uani 1 1 d . . . . .
C66 C 0.84435(18) 0.88799(10) 0.91588(9) 0.0256(4) Uani 1 1 d . . . . .
C49 C 0.94078(17) 0.87427(9) 0.67726(9) 0.0242(3) Uani 1 1 d . . . . .
C16 C 1.80206(17) 0.39155(9) 0.41223(9) 0.0243(3) Uani 1 1 d . . . . .
C9 C 1.46453(17) 0.59677(9) 0.38613(9) 0.0238(3) Uani 1 1 d . . . . .
C33 C 1.01232(18) 0.91841(9) 0.44868(9) 0.0243(3) Uani 1 1 d . . . . .
C8 C 1.42368(18) 0.67115(9) 0.37028(9) 0.0248(4) Uani 1 1 d . . . . .
C69 C 1.06134(18) 0.94860(9) 0.91812(9) 0.0254(4) Uani 1 1 d . . . . .
C1 C 1.41104(17) 0.47415(9) 0.42164(9) 0.0235(3) Uani 1 1 d . . . . .
C14 C 1.58277(17) 0.37268(9) 0.43290(9) 0.0241(3) Uani 1 1 d . . . . .
C51 C 1.16838(17) 0.84743(9) 0.67055(9) 0.0245(3) Uani 1 1 d . . . . .
C11 C 1.32002(17) 0.42709(9) 0.44110(9) 0.0245(3) Uani 1 1 d . . . . .
H11 H 1.231696 0.444779 0.444471 0.029 Uiso 0.25 1 calc R U P A 2
C4 C 1.59608(18) 0.57117(9) 0.38375(9) 0.0243(3) Uani 1 1 d . . . . .
C12 C 1.36302(17) 0.35172(9) 0.45580(9) 0.0249(3) Uani 1 1 d . . . . .
C38 C 1.03508(18) 0.93164(9) 0.37237(9) 0.0250(4) Uani 1 1 d . . . . .
C32 C 0.88348(17) 0.92487(9) 0.49029(9) 0.0236(3) Uani 1 1 d . . . . .
C76 C 1.06787(18) 1.09873(10) 0.88522(9) 0.0262(4) Uani 1 1 d . . . . .
C15 C 1.71274(17) 0.34534(9) 0.42910(9) 0.0245(3) Uani 1 1 d . . . . .
H15 H 1.738992 0.295166 0.438144 0.029 Uiso 1 1 calc R U . . .
C71 C 1.17526(18) 1.05385(10) 0.90497(9) 0.0267(4) Uani 1 1 d . . . . .
C3 C 1.63720(18) 0.49418(9) 0.39964(9) 0.0241(3) Uani 1 1 d . . . . .
C17 C 1.76493(17) 0.46560(9) 0.39736(9) 0.0251(4) Uani 1 1 d . . . . .
H17 H 1.827760 0.496601 0.385601 0.030 Uiso 0.75 1 calc R U P B 1
C44 C 0.73376(18) 0.91491(9) 0.60949(10) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.663332 0.929702 0.587504 0.031 Uiso 0.4 1 calc R U P C 2
C75 C 1.07213(19) 1.17361(10) 0.86892(9) 0.0286(4) Uani 1 1 d . . . . .
C21 C 1.20394(17) 0.65085(9) 0.38997(9) 0.0261(4) Uani 1 1 d . . . . .
C41 C 0.78120(18) 0.94467(9) 0.45633(9) 0.0247(4) Uani 1 1 d . . . . .
H41 H 0.695353 0.948922 0.484053 0.030 Uiso 0.4 1 calc R U P D 2
C45 C 1.09427(17) 0.88356(9) 0.55995(9) 0.0235(3) Uani 1 1 d . . . . .
C37 C 1.16220(18) 0.92551(9) 0.33030(9) 0.0270(4) Uani 1 1 d . . . . .
H37 H 1.177663 0.933601 0.279185 0.032 Uiso 1 1 calc R U . . .
C35 C 1.24279(18) 0.89365(9) 0.43914(10) 0.0261(4) Uani 1 1 d . . . . .
H35 H 1.313818 0.880754 0.460951 0.031 Uiso 0.6 1 calc R U P E 1
C83 C 1.27210(18) 0.85791(10) 0.95646(9) 0.0286(4) Uani 1 1 d . . . . .
C31 C 0.85927(18) 0.91005(9) 0.56771(9) 0.0242(3) Uani 1 1 d . . . . .
C64 C 0.95296(18) 0.99295(9) 0.89935(9) 0.0255(4) Uani 1 1 d . . . . .
C39 C 0.92996(18) 0.95112(9) 0.33865(9) 0.0261(4) Uani 1 1 d . . . . .
H39 H 0.945331 0.959059 0.287527 0.031 Uiso 1 1 calc R U . . .
C68 C 1.05884(18) 0.87349(10) 0.93462(9) 0.0262(4) Uani 1 1 d . . . . .
C6 C 1.64126(18) 0.69309(9) 0.35094(9) 0.0264(4) Uani 1 1 d . . . . .
C63 C 0.95674(18) 1.07018(9) 0.88172(9) 0.0262(4) Uani 1 1 d . . . . .
C52 C 1.19490(17) 0.86282(9) 0.59470(9) 0.0239(3) Uani 1 1 d . . . . .
H52 H 1.281072 0.859026 0.567546 0.029 Uiso 0.6 1 calc R U P F 1
C70 C 1.17189(17) 0.97811(10) 0.92144(9) 0.0255(4) Uani 1 1 d . . . . .
C65 C 0.84663(18) 0.96188(10) 0.89847(9) 0.0261(4) Uani 1 1 d . . . . .
H65 H 0.774150 0.991125 0.885853 0.031 Uiso 0.75 1 calc R U P G 1
C82 C 1.16750(18) 0.82887(10) 0.95300(9) 0.0280(4) Uani 1 1 d . . . . .
H82 H 1.166920 0.778510 0.962911 0.034 Uiso 1 1 calc R U . . .
C84 C 1.27741(18) 0.93362(10) 0.94091(9) 0.0278(4) Uani 1 1 d . . . . .
H84 H 1.350773 0.953256 0.943724 0.033 Uiso 0.25 1 calc R U P H 2
C67 C 0.94968(18) 0.84387(9) 0.93234(9) 0.0259(4) Uani 1 1 d . . . . .
H67 H 0.948557 0.793535 0.942133 0.031 Uiso 1 1 calc R U . . .
C5 C 1.68264(18) 0.61982(9) 0.36678(9) 0.0258(4) Uani 1 1 d . . . . .
H5 H 1.770511 0.603311 0.365904 0.031 Uiso 0.75 1 calc R U P I 1
C34 C 1.11851(18) 0.89856(9) 0.48184(9) 0.0244(4) Uani 1 1 d . . . . .
C72 C 1.28465(18) 1.08300(10) 0.90758(9) 0.0279(4) Uani 1 1 d . . . . .
H72 H 1.355874 1.053210 0.921016 0.034 Uiso 0.25 1 calc R U P J 2
C20 C 1.24133(17) 0.57569(9) 0.40812(9) 0.0247(4) Uani 1 1 d . . . . .
H20 H 1.179148 0.544386 0.421824 0.030 Uiso 0.25 1 calc R U P K 2
C40 C 0.80709(18) 0.95846(9) 0.37947(9) 0.0257(4) Uani 1 1 d . . . . .
C50 C 1.04473(17) 0.85358(9) 0.71114(9) 0.0246(3) Uani 1 1 d . . . . .
H50 H 1.028831 0.843941 0.762052 0.030 Uiso 1 1 calc R U . . .
C47 C 0.71226(17) 0.89748(9) 0.68542(9) 0.0258(4) Uani 1 1 d . . . . .
C48 C 0.81239(17) 0.87835(9) 0.71851(9) 0.0257(4) Uani 1 1 d . . . . .
H48 H 0.796066 0.867752 0.769271 0.031 Uiso 1 1 calc R U . . .
C73 C 1.28674(18) 1.15864(10) 0.88955(9) 0.0296(4) Uani 1 1 d . . . . .
C79 C 0.85511(18) 1.11595(10) 0.86211(10) 0.0283(4) Uani 1 1 d . . . . .
H79 H 0.780184 1.097306 0.860416 0.034 Uiso 0.75 1 calc R U P L 1
C13 C 1.48906(18) 0.32557(9) 0.45099(9) 0.0252(4) Uani 1 1 d . . . . .
H13 H 1.515207 0.275330 0.459768 0.030 Uiso 1 1 calc R U . . .
C36 C 1.26350(18) 0.90787(9) 0.36315(10) 0.0265(4) Uani 1 1 d . . . . .
C22 C 1.29137(18) 0.69693(9) 0.37252(10) 0.0265(4) Uani 1 1 d . . . . .
H22 H 1.264185 0.746613 0.361751 0.032 Uiso 1 1 calc R U . . .
C78 C 0.86148(19) 1.18963(10) 0.84468(10) 0.0300(4) Uani 1 1 d . . . . .
C77 C 0.96744(19) 1.21855(10) 0.84860(10) 0.0304(4) Uani 1 1 d . . . . .
H77 H 0.970019 1.268603 0.837646 0.037 Uiso 1 1 calc R U . . .
C7 C 1.51442(18) 0.71890(9) 0.35246(9) 0.0265(4) Uani 1 1 d . . . . .
H7 H 1.487978 0.768650 0.341578 0.032 Uiso 1 1 calc R U . . .
C74 C 1.18405(19) 1.20237(10) 0.87180(10) 0.0302(4) Uani 1 1 d . . . . .
H74 H 1.186892 1.252451 0.861233 0.036 Uiso 1 1 calc R U . . .
C104 C 0.6749(2) 0.55594(10) 1.15645(10) 0.0331(4) Uani 1 1 d . . . . .
H104 H 0.643729 0.546339 1.206794 0.040 Uiso 1 1 calc R U . . .
C28 C 1.97230(18) 0.29628(9) 0.42442(10) 0.0292(4) Uani 1 1 d . . . . .
H28A H 1.962141 0.266689 0.386313 0.044 Uiso 1 1 calc R U . . .
H28B H 1.920910 0.281737 0.471334 0.044 Uiso 1 1 calc R U . . .
H28C H 2.062716 0.289164 0.426368 0.044 Uiso 1 1 calc R U . . .
C30 C 1.7030(2) 0.80957(10) 0.31929(11) 0.0327(4) Uani 1 1 d . . . . .
H30A H 1.666433 0.815615 0.276414 0.049 Uiso 1 1 calc R U . . .
H30B H 1.779414 0.832921 0.309741 0.049 Uiso 1 1 calc R U . . .
H30C H 1.639586 0.831930 0.360806 0.049 Uiso 1 1 calc R U . . .
C92 C 0.72728(19) 0.78979(10) 0.92719(10) 0.0302(4) Uani 1 1 d . . . . .
H92A H 0.791951 0.762362 0.889404 0.045 Uiso 1 1 calc R U . . .
H92B H 0.642047 0.780588 0.925810 0.045 Uiso 1 1 calc R U . . .
H92C H 0.744441 0.774526 0.974840 0.045 Uiso 1 1 calc R U . . .
C106 C 0.8505(2) 0.58191(10) 1.05438(10) 0.0353(5) Uani 1 1 d . . . . .
C100 C 0.8099(2) 0.60706(10) 0.93155(10) 0.0370(5) Uani 1 1 d . . . . .
C24 C 1.02976(19) 0.74415(10) 0.37729(11) 0.0333(4) Uani 1 1 d . . . . .
H24A H 1.075325 0.759120 0.328957 0.050 Uiso 1 1 calc R U . . .
H24B H 1.044131 0.774139 0.413833 0.050 Uiso 1 1 calc R U . . .
H24C H 0.937842 0.750217 0.379198 0.050 Uiso 1 1 calc R U . . .
C26 C 1.3054(2) 0.23454(10) 0.48186(11) 0.0324(4) Uani 1 1 d . . . . .
H26A H 1.363823 0.215763 0.436974 0.049 Uiso 1 1 calc R U . . .
H26B H 1.229678 0.210543 0.492766 0.049 Uiso 1 1 calc R U . . .
H26C H 1.349167 0.224967 0.521886 0.049 Uiso 1 1 calc R U . . .
C95 C 1.1550(2) 0.61403(10) 0.92151(10) 0.0350(4) Uani 1 1 d . . . . .
H95 H 1.213884 0.608130 0.951988 0.042 Uiso 0.6 1 calc R U P M 1
C96 C 1.1974(2) 0.62997(10) 0.84619(11) 0.0352(4) Uani 1 1 d . . . . .
C56 C 0.55827(19) 0.87742(13) 0.79386(10) 0.0366(4) Uani 1 1 d . . . . .
H56A H 0.594700 0.826058 0.797682 0.055 Uiso 1 1 calc R U . . .
H56B H 0.465234 0.883733 0.812775 0.055 Uiso 1 1 calc R U . . .
H56C H 0.595747 0.905870 0.822112 0.055 Uiso 1 1 calc R U . . .
C103 C 0.5950(2) 0.56035(10) 1.11046(10) 0.0342(4) Uani 1 1 d . . . . .
C109 C 0.8892(2) 0.55809(10) 1.17652(10) 0.0347(4) Uani 1 1 d . . . . .
H109 H 0.858303 0.548661 1.226929 0.042 Uiso 1 1 calc R U . . .
C62 C 0.7173(2) 0.99265(11) 0.27697(10) 0.0325(4) Uani 1 1 d . . . . .
H62A H 0.758303 0.948104 0.251217 0.049 Uiso 1 1 calc R U . . .
H62B H 0.771846 1.030041 0.262044 0.049 Uiso 1 1 calc R U . . .
H62C H 0.633965 1.009543 0.265224 0.049 Uiso 1 1 calc R U . . .
C94 C 1.0278(2) 0.60702(10) 0.95081(10) 0.0366(5) Uani 1 1 d . . . . .
C105 C 0.8049(2) 0.56560(10) 1.12958(10) 0.0339(4) Uani 1 1 d . . . . .
C108 C 1.0157(2) 0.56436(11) 1.14972(11) 0.0362(4) Uani 1 1 d . . . . .
C97 C 1.1135(2) 0.64014(10) 0.80155(10) 0.0359(5) Uani 1 1 d . . . . .
H97 H 1.143024 0.651248 0.751377 0.043 Uiso 1 1 calc R U . . .
C98 C 0.9835(2) 0.63421(10) 0.82970(10) 0.0365(5) Uani 1 1 d . . . . .
C99 C 0.9401(2) 0.61615(10) 0.90474(10) 0.0367(5) Uani 1 1 d . . . . .
C93 C 0.9817(2) 0.58984(10) 1.02789(11) 0.0370(5) Uani 1 1 d . . . . .
C102 C 0.6387(2) 0.57648(10) 1.03451(10) 0.0336(4) Uani 1 1 d . . . . .
H102 H 0.582360 0.579168 1.002805 0.040 Uiso 0.4 1 calc R U P N 2
C19 C 1.1528(2) 0.52742(11) 0.43016(11) 0.0180(4) Uani 0.75 1 d . . P O 1
H19 H 1.064265 0.545054 0.434342 0.022 Uiso 0.75 1 calc R U P O 1
C101 C 0.7651(2) 0.58824(10) 1.00754(10) 0.0358(5) Uani 1 1 d . . . . .
C115 C 0.7258(2) 0.61681(11) 0.88521(11) 0.0396(5) Uani 1 1 d . . . . .
H115 H 0.639893 0.608647 0.902667 0.048 Uiso 0.4 1 calc R U P P 2
C81 C 0.7523(2) 1.30375(10) 0.81057(11) 0.0376(5) Uani 1 1 d . . . . .
H81A H 0.825219 1.311999 0.770967 0.056 Uiso 1 1 calc R U . . .
H81B H 0.757277 1.326738 0.854348 0.056 Uiso 1 1 calc R U . . .
H81C H 0.672259 1.324726 0.796679 0.056 Uiso 1 1 calc R U . . .
C107 C 1.0632(2) 0.58029(10) 1.07524(11) 0.0364(5) Uani 1 1 d . . . . .
H107 H 1.150996 0.584483 1.057528 0.044 Uiso 0.6 1 calc R U P Q 1
C58 C 1.2559(2) 0.81576(11) 0.77451(10) 0.0321(4) Uani 1 1 d . . . . .
H58A H 1.338468 0.798218 0.786917 0.048 Uiso 1 1 calc R U . . .
H58B H 1.198659 0.779937 0.791249 0.048 Uiso 1 1 calc R U . . .
H58C H 1.217353 0.861775 0.798100 0.048 Uiso 1 1 calc R U . . .
C60 C 1.4157(2) 0.91332(12) 0.25034(10) 0.0367(4) Uani 1 1 d . . . . .
H60A H 1.384456 0.876062 0.228792 0.055 Uiso 1 1 calc R U . . .
H60B H 1.508246 0.910175 0.231099 0.055 Uiso 1 1 calc R U . . .
H60C H 1.372264 0.961341 0.238285 0.055 Uiso 1 1 calc R U . . .
C113 C 0.8954(2) 0.64665(11) 0.78417(10) 0.0377(5) Uani 1 1 d . . . . .
H113 H 0.923762 0.660252 0.734518 0.045 Uiso 1 1 calc R U . . .
C114 C 0.7704(2) 0.63924(12) 0.81108(11) 0.0405(5) Uani 1 1 d . . . . .
C90 C 1.4124(2) 1.25350(11) 0.86918(12) 0.0377(5) Uani 1 1 d . . . . .
H90A H 1.400050 1.262571 0.819662 0.057 Uiso 1 1 calc R U . . .
H90B H 1.498205 1.261750 0.870502 0.057 Uiso 1 1 calc R U . . .
H90C H 1.347925 1.286436 0.902138 0.057 Uiso 1 1 calc R U . . .
C18 C 1.1909(2) 0.45565(11) 0.44577(11) 0.0179(4) Uani 0.75 1 d . . P O 1
H18 H 1.128400 0.424632 0.460060 0.021 Uiso 0.75 1 calc R U P O 1
C86 C 1.3871(2) 1.03735(12) 0.92825(11) 0.0216(4) Uani 0.75 1 d . . P R 1
H86 H 1.460720 1.056788 0.930929 0.026 Uiso 0.75 1 calc R U P R 1
C88 C 1.3832(2) 0.74350(11) 0.98670(12) 0.0398(5) Uani 1 1 d . . . . .
H88A H 1.375023 0.721585 0.943049 0.060 Uiso 1 1 calc R U . . .
H88B H 1.312067 0.734822 1.027260 0.060 Uiso 1 1 calc R U . . .
H88C H 1.464577 0.721799 0.998658 0.060 Uiso 1 1 calc R U . . .
C121 C 0.4229(2) 0.52687(13) 1.20353(11) 0.0434(5) Uani 1 1 d . . . . .
H12A H 0.334492 0.518498 1.210045 0.065 Uiso 1 1 calc R U . . .
H12B H 0.425439 0.563956 1.236778 0.065 Uiso 1 1 calc R U . . .
H12C H 0.476808 0.481653 1.213921 0.065 Uiso 1 1 calc R U . . .
C123 C 1.3752(2) 0.63645(12) 0.74638(11) 0.0406(5) Uani 1 1 d . . . . .
H12D H 1.335757 0.681360 0.725384 0.061 Uiso 1 1 calc R U . . .
H12E H 1.356074 0.594733 0.725103 0.061 Uiso 1 1 calc R U . . .
H12F H 1.468215 0.634790 0.736015 0.061 Uiso 1 1 calc R U . . .
C85 C 1.3834(2) 0.96551(13) 0.94462(11) 0.0225(4) Uani 0.75 1 d . . P R 1
H85 H 1.454345 0.936267 0.958905 0.027 Uiso 0.75 1 calc R U P R 1
C111 C 1.0628(3) 0.54187(15) 1.26655(12) 0.0497(6) Uani 1 1 d . . . . .
H11A H 1.026191 0.496965 1.274435 0.075 Uiso 1 1 calc R U . . .
H11B H 0.997530 0.582189 1.287861 0.075 Uiso 1 1 calc R U . . .
H11C H 1.135550 0.536758 1.289557 0.075 Uiso 1 1 calc R U . . .
C119 C 0.7161(3) 0.68109(15) 0.69939(11) 0.0520(6) Uani 1 1 d . . . . .
H11D H 0.779950 0.644665 0.670269 0.078 Uiso 1 1 calc R U . . .
H11E H 0.753358 0.724944 0.700100 0.078 Uiso 1 1 calc R U . . .
H11F H 0.641234 0.692941 0.678089 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6573(3) 0.95061(14) 0.49859(15) 0.0218(5) Uani 0.6 1 d . . P S 1
H42 H 0.587290 0.964497 0.476087 0.026 Uiso 0.6 1 calc R U P S 1
C117 C 0.5653(3) 0.58094(14) 0.98666(15) 0.0232(6) Uani 0.6 1 d . . P T 1
H117 H 0.480649 0.570519 1.003042 0.028 Uiso 0.6 1 calc R U P T 1
C43 C 0.6332(3) 0.93685(14) 0.57252(15) 0.0217(5) Uani 0.6 1 d . . P S 1
H43 H 0.546904 0.942161 0.599666 0.026 Uiso 0.6 1 calc R U P S 1
C116 C 0.6072(3) 0.60000(15) 0.91462(16) 0.0249(6) Uani 0.6 1 d . . P T 1
H116 H 0.549985 0.601505 0.883629 0.030 Uiso 0.6 1 calc R U P T 1
C53 C 1.3177(5) 0.8624(2) 0.5524(3) 0.0312(10) Uani 0.4 1 d . . P U 2
H53 H 1.388303 0.852134 0.574731 0.037 Uiso 0.4 1 calc R U P U 2
C54 C 1.3400(5) 0.8769(3) 0.4777(3) 0.0322(10) Uani 0.4 1 d . . P U 2
H54 H 1.426212 0.875256 0.451213 0.039 Uiso 0.4 1 calc R U P U 2
C23 C 1.2252(5) 0.6011(2) 0.9655(3) 0.0293(9) Uani 0.4 1 d . . P V 2
H23 H 1.314168 0.601979 0.947637 0.035 Uiso 0.4 1 calc R U P V 2
C25 C 1.1814(5) 0.5856(3) 1.0393(3) 0.0335(10) Uani 0.4 1 d . . P V 2
H25 H 1.244418 0.577757 1.067279 0.040 Uiso 0.4 1 calc R U P V 2
C27 C 1.7954(11) 0.5917(7) 0.3781(6) 0.058(3) Uani 0.25 1 d . . P W 2
H27 H 1.854550 0.623726 0.377193 0.069 Uiso 0.25 1 calc R U P W 2
C29 C 1.8364(11) 0.5150(6) 0.3919(6) 0.055(2) Uani 0.25 1 d . . P W 2
H29 H 1.921659 0.500087 0.397325 0.066 Uiso 0.25 1 calc R U P W 2
C55 C 0.7468(10) 1.0089(6) 0.8867(6) 0.054(2) Uani 0.25 1 d . . P X 2
H55 H 0.669098 0.991469 0.888920 0.065 Uiso 0.25 1 calc R U P X 2
C57 C 0.7503(12) 1.0865(6) 0.8706(6) 0.060(3) Uani 0.25 1 d . . P X 2
H57 H 0.673295 1.117194 0.865959 0.072 Uiso 0.25 1 calc R U P X 2


_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
O27 C16 1.369(2) . ?
O27 C28 1.430(2) . ?
O25 C12 1.366(2) . ?
O25 C26 1.428(2) . ?
O57 C51 1.369(2) . ?
O57 C58 1.423(2) . ?
O91 C66 1.364(2) . ?
O91 C92 1.430(2) . ?
O29 C6 1.370(2) . ?
O29 C30 1.425(2) . ?
O23 C21 1.366(2) . ?
O23 C24 1.429(2) . ?
O55 C47 1.364(2) . ?
O55 C56 1.425(2) . ?
O61 C40 1.365(2) . ?
O61 C62 1.427(2) . ?
O89 C73 1.365(2) . ?
O89 C90 1.429(2) . ?
O87 C83 1.367(2) . ?
O87 C88 1.427(2) . ?
O59 C36 1.366(2) . ?
O59 C60 1.430(2) . ?
O80 C78 1.370(2) . ?
O80 C81 1.424(2) . ?
O122 C96 1.365(3) . ?
O122 C123 1.439(2) . ?
O120 C103 1.365(3) . ?
O120 C121 1.433(2) . ?
O110 C108 1.367(3) . ?
O110 C111 1.431(3) . ?
O118 C114 1.369(3) . ?
O118 C119 1.430(2) . ?
C2 C1 1.432(3) . ?
C2 C14 1.419(2) . ?
C2 C3 1.424(2) . ?
C10 C9 1.431(2) . ?
C10 C1 1.432(2) . ?
C10 C20 1.407(3) . ?
C46 C49 1.421(2) . ?
C46 C45 1.427(2) . ?
C46 C31 1.430(2) . ?
C66 C65 1.404(2) . ?
C66 C67 1.379(3) . ?
C49 C50 1.416(2) . ?
C49 C48 1.422(3) . ?
C16 C15 1.380(2) . ?
C16 C17 1.405(2) . ?
C9 C8 1.421(2) . ?
C9 C4 1.421(3) . ?
C33 C38 1.421(2) . ?
C33 C32 1.426(3) . ?
C33 C34 1.428(3) . ?
C8 C22 1.430(3) . ?
C8 C7 1.413(3) . ?
C69 C64 1.425(3) . ?
C69 C68 1.424(2) . ?
C69 C70 1.426(3) . ?
C1 C11 1.407(2) . ?
C14 C15 1.406(3) . ?
C14 C13 1.429(2) . ?
C51 C52 1.418(2) . ?
C51 C50 1.372(3) . ?
C11 C12 1.438(2) . ?
C11 C18 1.399(3) . ?
C4 C3 1.467(2) . ?
C4 C5 1.391(3) . ?
C12 C13 1.359(3) . ?
C38 C37 1.413(3) . ?
C38 C39 1.423(3) . ?
C32 C41 1.400(3) . ?
C32 C31 1.445(2) . ?
C76 C71 1.428(3) . ?
C76 C75 1.422(2) . ?
C76 C63 1.423(3) . ?
C71 C70 1.436(2) . ?
C71 C72 1.407(3) . ?
C3 C17 1.393(3) . ?
C17 C29 1.293(10) . ?
C44 C31 1.398(3) . ?
C44 C47 1.427(2) . ?
C44 C43 1.425(3) . ?
C75 C77 1.410(3) . ?
C75 C74 1.430(3) . ?
C21 C20 1.438(2) . ?
C21 C22 1.362(3) . ?
C41 C40 1.432(2) . ?
C41 C42 1.386(3) . ?
C45 C52 1.396(2) . ?
C45 C34 1.458(2) . ?
C37 C36 1.374(3) . ?
C35 C34 1.393(3) . ?
C35 C36 1.419(2) . ?
C35 C54 1.406(5) . ?
C83 C82 1.362(3) . ?
C83 C84 1.437(3) . ?
C64 C63 1.468(2) . ?
C64 C65 1.388(3) . ?
C39 C40 1.366(3) . ?
C68 C82 1.426(3) . ?
C68 C67 1.408(3) . ?
C6 C5 1.404(2) . ?
C6 C7 1.376(3) . ?
C63 C79 1.386(3) . ?
C52 C53 1.385(5) . ?
C70 C84 1.407(3) . ?
C65 C55 1.328(10) . ?
C84 C85 1.408(3) . ?
C5 C27 1.311(12) . ?
C72 C73 1.437(3) . ?
C72 C86 1.400(3) . ?
C20 C19 1.407(3) . ?
C47 C48 1.368(3) . ?
C73 C74 1.363(3) . ?
C79 C78 1.406(3) . ?
C79 C57 1.323(12) . ?
C78 C77 1.377(3) . ?
C104 C103 1.362(3) . ?
C104 C105 1.424(3) . ?
C106 C105 1.424(3) . ?
C106 C93 1.428(3) . ?
C106 C101 1.418(3) . ?
C100 C99 1.423(3) . ?
C100 C101 1.447(3) . ?
C100 C115 1.397(3) . ?
C95 C96 1.420(3) . ?
C95 C94 1.389(3) . ?
C95 C23 1.246(5) . ?
C96 C97 1.370(3) . ?
C103 C102 1.434(3) . ?
C109 C105 1.409(3) . ?
C109 C108 1.373(3) . ?
C94 C99 1.424(3) . ?
C94 C93 1.461(3) . ?
C108 C107 1.414(3) . ?
C97 C98 1.410(3) . ?
C98 C99 1.425(3) . ?
C98 C113 1.419(3) . ?
C93 C107 1.390(3) . ?
C102 C101 1.400(3) . ?
C102 C117 1.335(4) . ?
C19 C18 1.370(3) . ?
C115 C114 1.432(3) . ?
C115 C116 1.360(4) . ?
C107 C25 1.322(6) . ?
C113 C114 1.363(3) . ?
C86 C85 1.365(3) . ?
C42 C43 1.379(4) . ?
C117 C116 1.376(4) . ?
C53 C54 1.395(7) . ?
C23 C25 1.395(7) . ?
C27 C29 1.455(16) . ?
C55 C57 1.471(16) . ?

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
C16 O27 C28 116.73(14) . . ?
C12 O25 C26 116.38(14) . . ?
C51 O57 C58 117.35(14) . . ?
C66 O91 C92 117.17(14) . . ?
C6 O29 C30 117.45(15) . . ?
C21 O23 C24 117.64(15) . . ?
C47 O55 C56 116.86(14) . . ?
C40 O61 C62 117.00(15) . . ?
C73 O89 C90 117.05(16) . . ?
C83 O87 C88 116.54(16) . . ?
C36 O59 C60 116.80(15) . . ?
C78 O80 C81 117.33(16) . . ?
C96 O122 C123 115.91(17) . . ?
C103 O120 C121 117.05(16) . . ?
C108 O110 C111 117.11(17) . . ?
C114 O118 C119 116.42(18) . . ?
C14 C2 C1 119.41(16) . . ?
C14 C2 C3 119.33(16) . . ?
C3 C2 C1 121.27(15) . . ?
C9 C10 C1 119.70(16) . . ?
C20 C10 C9 120.40(15) . . ?
C20 C10 C1 119.90(16) . . ?
C49 C46 C45 119.47(16) . . ?
C49 C46 C31 119.09(16) . . ?
C45 C46 C31 121.45(15) . . ?
O91 C66 C65 114.64(16) . . ?
O91 C66 C67 124.75(16) . . ?
C67 C66 C65 120.60(17) . . ?
C46 C49 C48 119.81(16) . . ?
C50 C49 C46 119.69(16) . . ?
C50 C49 C48 120.48(15) . . ?
O27 C16 C15 124.63(15) . . ?
O27 C16 C17 114.69(15) . . ?
C15 C16 C17 120.67(16) . . ?
C8 C9 C10 119.06(16) . . ?
C4 C9 C10 121.21(15) . . ?
C4 C9 C8 119.73(16) . . ?
C38 C33 C32 119.01(16) . . ?
C38 C33 C34 119.45(17) . . ?
C32 C33 C34 121.54(16) . . ?
C9 C8 C22 119.77(16) . . ?
C7 C8 C9 119.58(16) . . ?
C7 C8 C22 120.65(16) . . ?
C64 C69 C70 121.29(16) . . ?
C68 C69 C64 119.42(17) . . ?
C68 C69 C70 119.29(16) . . ?
C2 C1 C10 119.64(16) . . ?
C11 C1 C2 120.26(15) . . ?
C11 C1 C10 120.10(16) . . ?
C2 C14 C13 119.38(16) . . ?
C15 C14 C2 120.18(16) . . ?
C15 C14 C13 120.44(15) . . ?
O57 C51 C52 114.33(15) . . ?
O57 C51 C50 124.54(16) . . ?
C50 C51 C52 121.13(16) . . ?
C1 C11 C12 118.84(16) . . ?
C18 C11 C1 118.56(16) . . ?
C18 C11 C12 122.59(17) . . ?
C9 C4 C3 119.21(16) . . ?
C5 C4 C9 119.18(16) . . ?
C5 C4 C3 121.60(16) . . ?
O25 C12 C11 113.94(15) . . ?
C13 C12 O25 124.79(16) . . ?
C13 C12 C11 121.26(16) . . ?
C33 C38 C39 119.95(17) . . ?
C37 C38 C33 119.76(16) . . ?
C37 C38 C39 120.29(16) . . ?
C33 C32 C31 119.46(16) . . ?
C41 C32 C33 120.29(15) . . ?
C41 C32 C31 120.25(16) . . ?
C75 C76 C71 119.18(17) . . ?
C75 C76 C63 119.35(17) . . ?
C63 C76 C71 121.47(16) . . ?
C16 C15 C14 119.84(15) . . ?
C76 C71 C70 119.56(17) . . ?
C72 C71 C76 120.60(17) . . ?
C72 C71 C70 119.84(17) . . ?
C2 C3 C4 118.96(16) . . ?
C17 C3 C2 119.09(15) . . ?
C17 C3 C4 121.96(16) . . ?
C3 C17 C16 120.88(16) . . ?
C29 C17 C16 125.3(6) . . ?
C29 C17 C3 112.9(6) . . ?
C31 C44 C47 119.50(16) . . ?
C31 C44 C43 116.97(18) . . ?
C43 C44 C47 123.53(19) . . ?
C76 C75 C74 119.52(17) . . ?
C77 C75 C76 119.92(18) . . ?
C77 C75 C74 120.55(17) . . ?
O23 C21 C20 113.85(16) . . ?
C22 C21 O23 124.98(16) . . ?
C22 C21 C20 121.17(17) . . ?
C32 C41 C40 119.44(16) . . ?
C42 C41 C32 118.64(18) . . ?
C42 C41 C40 121.92(19) . . ?
C46 C45 C34 119.15(16) . . ?
C52 C45 C46 119.64(15) . . ?
C52 C45 C34 121.21(16) . . ?
C36 C37 C38 120.16(16) . . ?
C34 C35 C36 120.14(17) . . ?
C34 C35 C54 114.9(2) . . ?
C54 C35 C36 125.0(3) . . ?
O87 C83 C84 113.83(17) . . ?
C82 C83 O87 124.73(17) . . ?
C82 C83 C84 121.44(17) . . ?
C46 C31 C32 119.33(16) . . ?
C44 C31 C46 120.15(16) . . ?
C44 C31 C32 120.51(16) . . ?
C69 C64 C63 119.11(17) . . ?
C65 C64 C69 119.01(16) . . ?
C65 C64 C63 121.88(16) . . ?
C40 C39 C38 120.31(16) . . ?
C69 C68 C82 119.55(17) . . ?
C67 C68 C69 119.83(16) . . ?
C67 C68 C82 120.62(16) . . ?
O29 C6 C5 113.90(16) . . ?
O29 C6 C7 124.94(16) . . ?
C7 C6 C5 121.16(17) . . ?
C76 C63 C64 118.86(16) . . ?
C79 C63 C76 119.27(17) . . ?
C79 C63 C64 121.87(17) . . ?
C45 C52 C51 119.94(16) . . ?
C53 C52 C51 123.2(3) . . ?
C53 C52 C45 116.7(3) . . ?
C69 C70 C71 119.70(16) . . ?
C84 C70 C69 120.46(16) . . ?
C84 C70 C71 119.83(17) . . ?
C64 C65 C66 121.14(17) . . ?
C55 C65 C66 124.3(5) . . ?
C55 C65 C64 114.3(5) . . ?
C83 C82 C68 120.52(17) . . ?
C70 C84 C83 118.73(17) . . ?
C85 C84 C83 122.92(18) . . ?
C85 C84 C70 118.35(18) . . ?
C66 C67 C68 119.95(16) . . ?
C4 C5 C6 120.57(17) . . ?
C27 C5 C4 112.5(5) . . ?
C27 C5 C6 126.2(6) . . ?
C33 C34 C45 119.07(16) . . ?
C35 C34 C33 119.56(16) . . ?
C35 C34 C45 121.37(16) . . ?
C71 C72 C73 118.82(17) . . ?
C86 C72 C71 118.76(18) . . ?
C86 C72 C73 122.42(18) . . ?
C10 C20 C21 119.00(16) . . ?
C19 C20 C10 118.22(16) . . ?
C19 C20 C21 122.76(17) . . ?
O61 C40 C41 113.65(16) . . ?
O61 C40 C39 125.38(16) . . ?
C39 C40 C41 120.97(16) . . ?
C51 C50 C49 120.12(16) . . ?
O55 C47 C44 114.00(15) . . ?
O55 C47 C48 124.89(16) . . ?
C48 C47 C44 121.11(17) . . ?
C47 C48 C49 120.30(16) . . ?
O89 C73 C72 113.62(17) . . ?
C74 C73 O89 125.18(17) . . ?
C74 C73 C72 121.20(18) . . ?
C63 C79 C78 120.85(18) . . ?
C57 C79 C63 114.2(5) . . ?
C57 C79 C78 124.4(5) . . ?
C12 C13 C14 120.83(16) . . ?
O59 C36 C37 124.52(16) . . ?
O59 C36 C35 114.57(16) . . ?
C37 C36 C35 120.91(17) . . ?
C21 C22 C8 120.57(16) . . ?
O80 C78 C79 114.45(17) . . ?
O80 C78 C77 124.73(17) . . ?
C77 C78 C79 120.82(18) . . ?
C78 C77 C75 119.77(17) . . ?
C6 C7 C8 119.77(16) . . ?
C73 C74 C75 120.67(17) . . ?
C103 C104 C105 120.46(17) . . ?
C105 C106 C93 119.1(2) . . ?
C101 C106 C105 119.2(2) . . ?
C101 C106 C93 121.74(18) . . ?
C99 C100 C101 119.3(2) . . ?
C115 C100 C99 120.43(18) . . ?
C115 C100 C101 120.3(2) . . ?
C94 C95 C96 120.3(2) . . ?
C23 C95 C96 125.2(3) . . ?
C23 C95 C94 114.4(3) . . ?
O122 C96 C95 114.85(19) . . ?
O122 C96 C97 124.38(17) . . ?
C97 C96 C95 120.8(2) . . ?
O120 C103 C102 113.79(19) . . ?
C104 C103 O120 125.28(17) . . ?
C104 C103 C102 120.93(19) . . ?
C108 C109 C105 120.28(18) . . ?
C95 C94 C99 119.46(18) . . ?
C95 C94 C93 121.6(2) . . ?
C99 C94 C93 119.0(2) . . ?
C104 C105 C106 119.7(2) . . ?
C109 C105 C104 120.57(17) . . ?
C109 C105 C106 119.8(2) . . ?
O110 C108 C109 124.72(18) . . ?
O110 C108 C107 114.36(19) . . ?
C109 C108 C107 120.9(2) . . ?
C96 C97 C98 120.34(18) . . ?
C97 C98 C99 119.6(2) . . ?
C97 C98 C113 120.60(18) . . ?
C113 C98 C99 119.8(2) . . ?
C100 C99 C94 121.67(18) . . ?
C100 C99 C98 118.9(2) . . ?
C94 C99 C98 119.4(2) . . ?
C106 C93 C94 118.8(2) . . ?
C107 C93 C106 119.78(18) . . ?
C107 C93 C94 121.4(2) . . ?
C101 C102 C103 119.3(2) . . ?
C117 C102 C103 123.7(2) . . ?
C117 C102 C101 116.9(2) . . ?
C18 C19 C20 121.75(19) . . ?
C106 C101 C100 119.4(2) . . ?
C102 C101 C106 120.38(17) . . ?
C102 C101 C100 120.2(2) . . ?
C100 C115 C114 119.3(2) . . ?
C116 C115 C100 115.6(2) . . ?
C116 C115 C114 125.0(2) . . ?
C93 C107 C108 120.2(2) . . ?
C25 C107 C108 129.6(3) . . ?
C25 C107 C93 110.2(3) . . ?
C114 C113 C98 120.53(18) . . ?
O118 C114 C115 114.6(2) . . ?
C113 C114 O118 124.45(19) . . ?
C113 C114 C115 120.9(2) . . ?
C19 C18 C11 121.40(19) . . ?
C85 C86 C72 121.4(2) . . ?
C86 C85 C84 121.8(2) . . ?
C43 C42 C41 121.5(2) . . ?
C102 C117 C116 122.8(3) . . ?
C42 C43 C44 122.1(2) . . ?
C115 C116 C117 123.8(3) . . ?
C52 C53 C54 121.5(4) . . ?
C53 C54 C35 124.1(4) . . ?
C95 C23 C25 124.2(4) . . ?
C107 C25 C23 128.1(5) . . ?
C5 C27 C29 124.6(10) . . ?
C17 C29 C27 124.6(10) . . ?
C65 C55 C57 123.4(10) . . ?
C79 C57 C55 123.5(9) . . ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.662
