# Supplementary Information (SI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_hky290c_dhdnp_chcl3-pentane_xray_auto
_database_code_depnum_ccdc_archive 'CCDC 2495836'
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        syn-2a
_chemical_formula_moiety         'C36 H24'
_chemical_formula_sum            'C36 H24'
_chemical_formula_weight         456.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0283(10)
_cell_length_b                   9.6069(4)
_cell_length_c                   22.0625(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.755(4)
_cell_angle_gamma                90
_cell_volume                     4880.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.5030
_cell_measurement_theta_min      1.7550
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.805
_diffrn_reflns_theta_min         1.769
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  13.00   0.50    7.00    --   -3.01 -47.00 126.00  180
  2  ω    -19.00  73.00   0.50    7.00    --   -3.01  47.00 -85.00  184
  3  ω     -1.00  36.00   0.50    7.00    --    3.09 -99.00  30.00   74
  4  ω    -11.00  25.00   0.50    7.00    --    3.09 -99.00  60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251388000
_diffrn_orient_matrix_UB_12      -0.0404458000
_diffrn_orient_matrix_UB_13      0.0056698000
_diffrn_orient_matrix_UB_21      -0.0026428000
_diffrn_orient_matrix_UB_22      -0.0151032000
_diffrn_orient_matrix_UB_23      -0.0313836000
_diffrn_orient_matrix_UB_31      0.0176045000
_diffrn_orient_matrix_UB_32      -0.0598868000
_diffrn_orient_matrix_UB_33      0.0041010000
_diffrn_oxdiff_digest_hkl        
;
01a33adccb4e3c994b19183c1b9bc4266fc140
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4651
_reflns_number_total             5687
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.041
_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)+(0.0582P)²+2.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C18(H18), C26(H26), C7(H7), C5(H5), C17(H17), C20(H20),
 C19(H19), C8(H8), C6(H6), C23(H23), C22(H22), C34(H34), C36(H36), C30(H30),
 C32(H32), C33(H33), C35(H35), C27(H27), C28(H28), C29(H29)
;
_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
C12 C 0.47820(5) 0.86060(11) 0.67323(5) 0.0190(2) Uani 1 1 d . . . . .
C11 C 0.47965(5) 1.00741(12) 0.67622(5) 0.0216(2) Uani 1 1 d . . . . .
H11 H 0.512776 1.057233 0.662968 0.026 Uiso 1 1 calc R U . . .
C16 C 0.64802(5) 0.53039(11) 0.62166(5) 0.0202(2) Uani 1 1 d . . . . .
C13 C 0.52200(5) 0.75811(11) 0.65676(5) 0.0194(2) Uani 1 1 d . . . . .
C24 C 0.54578(5) 0.52660(12) 0.65072(5) 0.0205(2) Uani 1 1 d . . . . .
C31 C 0.59034(5) 0.83166(11) 0.57466(5) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.42897(5) 0.78703(11) 0.69105(5) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.58375(5) 0.75684(11) 0.63506(5) 0.0189(2) Uani 1 1 d . . . . .
H14 H 0.609474 0.801955 0.666200 0.023 Uiso 1 1 calc R U . . .
C15 C 0.59549(5) 0.60023(11) 0.63422(5) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.50087(5) 0.62858(11) 0.66419(5) 0.0202(2) Uani 1 1 d . . . . .
C4 C 0.37994(5) 0.85634(12) 0.71368(5) 0.0196(2) Uani 1 1 d . . . . .
C25 C 0.39676(5) 0.55560(11) 0.64300(5) 0.0198(2) Uani 1 1 d . . . . .
C10 C 0.43257(5) 1.07693(12) 0.69852(5) 0.0232(2) Uani 1 1 d . . . . .
H10 H 0.433492 1.175671 0.700682 0.028 Uiso 1 1 calc R U . . .
C18 C 0.74969(5) 0.52573(13) 0.59386(6) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.784080 0.573712 0.582966 0.033 Uiso 1 1 calc R U . . .
C2 C 0.43903(5) 0.63014(11) 0.68569(5) 0.0191(2) Uani 1 1 d . . . . .
H2 H 0.437243 0.586819 0.726841 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38238(5) 1.00502(12) 0.71850(5) 0.0214(2) Uani 1 1 d . . . . .
C26 C 0.36644(5) 0.43930(12) 0.66220(6) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.371523 0.406980 0.702623 0.031 Uiso 1 1 calc R U . . .
C7 C 0.28765(5) 1.00443(13) 0.76574(6) 0.0285(3) Uani 1 1 d . . . . .
H7 H 0.256648 1.053533 0.784015 0.034 Uiso 1 1 calc R U . . .
C21 C 0.64831(5) 0.38117(12) 0.62565(5) 0.0233(2) Uani 1 1 d . . . . .
C5 C 0.32973(5) 0.78575(12) 0.73454(5) 0.0229(2) Uani 1 1 d . . . . .
H5 H 0.327341 0.687356 0.731013 0.027 Uiso 1 1 calc R U . . .
C17 C 0.70020(5) 0.59956(12) 0.60572(5) 0.0238(2) Uani 1 1 d . . . . .
H17 H 0.700780 0.698276 0.603246 0.029 Uiso 1 1 calc R U . . .
C20 C 0.70066(5) 0.30867(13) 0.61331(6) 0.0267(3) Uani 1 1 d . . . . .
H20 H 0.701396 0.209986 0.615936 0.032 Uiso 1 1 calc R U . . .
C19 C 0.75004(5) 0.37873(13) 0.59770(6) 0.0282(3) Uani 1 1 d . . . . .
H19 H 0.784587 0.328545 0.589424 0.034 Uiso 1 1 calc R U . . .
C8 C 0.33501(5) 1.07555(13) 0.74536(6) 0.0259(3) Uani 1 1 d . . . . .
H8 H 0.336236 1.173992 0.749241 0.031 Uiso 1 1 calc R U . . .
C6 C 0.28470(5) 0.85813(13) 0.75970(6) 0.0263(3) Uani 1 1 d . . . . .
H6 H 0.251319 0.809596 0.773153 0.032 Uiso 1 1 calc R U . . .
C23 C 0.54628(5) 0.37958(12) 0.65430(6) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.512284 0.330008 0.665202 0.030 Uiso 1 1 calc R U . . .
C22 C 0.59662(5) 0.30994(12) 0.64179(6) 0.0272(3) Uani 1 1 d . . . . .
H22 H 0.597023 0.211185 0.643963 0.033 Uiso 1 1 calc R U . . .
C34 C 0.59818(6) 0.97608(14) 0.46529(6) 0.0328(3) Uani 1 1 d . . . . .
H34 H 0.600542 1.025619 0.428134 0.039 Uiso 1 1 calc R U . . .
C36 C 0.62564(6) 0.94752(12) 0.56994(6) 0.0278(3) Uani 1 1 d . . . . .
H36 H 0.647505 0.978085 0.604239 0.033 Uiso 1 1 calc R U . . .
C30 C 0.38813(6) 0.60258(13) 0.58383(6) 0.0295(3) Uani 1 1 d . . . . .
H30 H 0.408565 0.682112 0.569961 0.035 Uiso 1 1 calc R U . . .
C32 C 0.55921(6) 0.78733(14) 0.52371(6) 0.0322(3) Uani 1 1 d . . . . .
H32 H 0.535072 0.707382 0.526144 0.039 Uiso 1 1 calc R U . . .
C33 C 0.56323(7) 0.85924(15) 0.46944(6) 0.0374(3) Uani 1 1 d . . . . .
H33 H 0.541868 0.828163 0.434875 0.045 Uiso 1 1 calc R U . . .
C35 C 0.62949(6) 1.02002(14) 0.51531(6) 0.0349(3) Uani 1 1 d . . . . .
H35 H 0.653724 1.099745 0.512649 0.042 Uiso 1 1 calc R U . . .
C27 C 0.32860(6) 0.36921(15) 0.62293(6) 0.0363(3) Uani 1 1 d . . . . .
H27 H 0.308648 0.288567 0.636341 0.044 Uiso 1 1 calc R U . . .
C28 C 0.32024(7) 0.41715(16) 0.56471(7) 0.0398(3) Uani 1 1 d . . . . .
H28 H 0.294131 0.370213 0.538010 0.048 Uiso 1 1 calc R U . . .
C29 C 0.34986(7) 0.53383(15) 0.54502(6) 0.0383(3) Uani 1 1 d . . . . .
H29 H 0.343962 0.566897 0.504830 0.046 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
C12 C11 1.4123(16) . ?
C12 C13 1.4590(15) . ?
C12 C3 1.3966(15) . ?
C11 H11 0.9500 . ?
C11 C10 1.3702(16) . ?
C16 C15 1.4138(16) . ?
C16 C21 1.4362(16) . ?
C16 C17 1.4215(16) . ?
C13 C14 1.5063(16) . ?
C13 C1 1.3470(15) . ?
C24 C15 1.3980(16) . ?
C24 C1 1.4581(16) . ?
C24 C23 1.4146(16) . ?
C31 C14 1.5236(15) . ?
C31 C36 1.3830(16) . ?
C31 C32 1.3919(17) . ?
C3 C4 1.4081(16) . ?
C3 C2 1.5297(15) . ?
C14 H14 1.0000 . ?
C14 C15 1.5289(15) . ?
C1 C2 1.5071(16) . ?
C4 C9 1.4333(16) . ?
C4 C5 1.4222(16) . ?
C25 C2 1.5242(15) . ?
C25 C26 1.3867(16) . ?
C25 C30 1.3931(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.4215(16) . ?
C18 H18 0.9500 . ?
C18 C17 1.3704(17) . ?
C18 C19 1.4148(18) . ?
C2 H2 1.0000 . ?
C9 C8 1.4204(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3940(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3679(18) . ?
C7 C6 1.4133(18) . ?
C21 C20 1.4217(17) . ?
C21 C22 1.4224(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3718(17) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.3693(18) . ?
C19 H19 0.9500 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.3697(17) . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.3851(19) . ?
C34 C35 1.376(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.3958(18) . ?
C30 H30 0.9500 . ?
C30 C29 1.3879(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.3866(18) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.376(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?

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 C12 C13 132.03(10) . . ?
C3 C12 C11 120.73(10) . . ?
C3 C12 C13 107.15(9) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.02(11) . . ?
C10 C11 H11 120.5 . . ?
C15 C16 C21 117.71(10) . . ?
C15 C16 C17 123.70(10) . . ?
C17 C16 C21 118.59(11) . . ?
C12 C13 C14 138.01(10) . . ?
C1 C13 C12 109.94(10) . . ?
C1 C13 C14 112.04(10) . . ?
C15 C24 C1 107.37(10) . . ?
C15 C24 C23 120.91(11) . . ?
C23 C24 C1 131.66(11) . . ?
C36 C31 C14 120.73(10) . . ?
C36 C31 C32 118.85(11) . . ?
C32 C31 C14 120.38(10) . . ?
C12 C3 C4 121.20(10) . . ?
C12 C3 C2 110.65(9) . . ?
C4 C3 C2 128.04(10) . . ?
C13 C14 C31 112.31(9) . . ?
C13 C14 H14 109.4 . . ?
C13 C14 C15 100.36(9) . . ?
C31 C14 H14 109.4 . . ?
C31 C14 C15 115.72(9) . . ?
C15 C14 H14 109.4 . . ?
C16 C15 C14 128.42(10) . . ?
C24 C15 C16 121.10(10) . . ?
C24 C15 C14 110.44(10) . . ?
C13 C1 C24 109.73(10) . . ?
C13 C1 C2 111.93(10) . . ?
C24 C1 C2 138.30(10) . . ?
C3 C4 C9 117.81(10) . . ?
C3 C4 C5 123.26(10) . . ?
C5 C4 C9 118.85(10) . . ?
C26 C25 C2 120.64(10) . . ?
C26 C25 C30 118.76(11) . . ?
C30 C25 C2 120.59(10) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.65(11) . . ?
C9 C10 H10 119.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.62(11) . . ?
C19 C18 H18 119.7 . . ?
C3 C2 H2 109.4 . . ?
C1 C2 C3 100.29(9) . . ?
C1 C2 C25 113.53(9) . . ?
C1 C2 H2 109.4 . . ?
C25 C2 C3 114.49(9) . . ?
C25 C2 H2 109.4 . . ?
C10 C9 C4 119.52(10) . . ?
C8 C9 C4 118.47(11) . . ?
C8 C9 C10 121.97(11) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.82(12) . . ?
C27 C26 H26 119.6 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.22(11) . . ?
C6 C7 H7 119.9 . . ?
C20 C21 C16 118.72(11) . . ?
C20 C21 C22 121.79(11) . . ?
C22 C21 C16 119.49(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.75(11) . . ?
C6 C5 H5 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.87(11) . . ?
C18 C17 H17 119.6 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.10(11) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.10(11) . . ?
C20 C19 H19 119.9 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.26(11) . . ?
C7 C8 H8 119.4 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.43(11) . . ?
C5 C6 H6 119.8 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.86(11) . . ?
C22 C23 H23 120.6 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.92(11) . . ?
C23 C22 H22 119.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.62(12) . . ?
C31 C36 H36 119.6 . . ?
C31 C36 C35 120.71(12) . . ?
C35 C36 H36 119.6 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.36(12) . . ?
C29 C30 H30 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.36(12) . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.42(12) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C35 C36 120.05(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.82(12) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.02(12) . . ?
C29 C28 H28 120.0 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.20(13) . . ?
C28 C29 H29 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C11 C10 C9 -0.18(17) . . . . ?
C12 C13 C14 C31 -60.44(17) . . . . ?
C12 C13 C14 C15 176.07(13) . . . . ?
C12 C13 C1 C24 -177.05(9) . . . . ?
C12 C13 C1 C2 1.14(13) . . . . ?
C12 C3 C4 C9 -0.67(16) . . . . ?
C12 C3 C4 C5 -177.51(10) . . . . ?
C12 C3 C2 C1 1.45(11) . . . . ?
C12 C3 C2 C25 -120.46(10) . . . . ?
C11 C12 C13 C14 -2.2(2) . . . . ?
C11 C12 C13 C1 176.49(11) . . . . ?
C11 C12 C3 C4 -1.39(16) . . . . ?
C11 C12 C3 C2 -177.98(9) . . . . ?
C11 C10 C9 C4 -1.88(17) . . . . ?
C11 C10 C9 C8 175.75(11) . . . . ?
C16 C21 C20 C19 -0.20(18) . . . . ?
C16 C21 C22 C23 -0.61(18) . . . . ?
C13 C12 C11 C10 -174.42(11) . . . . ?
C13 C12 C3 C4 175.70(10) . . . . ?
C13 C12 C3 C2 -0.90(12) . . . . ?
C13 C14 C15 C16 -175.22(11) . . . . ?
C13 C14 C15 C24 2.32(12) . . . . ?
C13 C1 C2 C3 -1.55(12) . . . . ?
C13 C1 C2 C25 121.04(10) . . . . ?
C24 C1 C2 C3 175.88(13) . . . . ?
C24 C1 C2 C25 -61.53(17) . . . . ?
C24 C23 C22 C21 0.32(19) . . . . ?
C31 C14 C15 C16 63.70(15) . . . . ?
C31 C14 C15 C24 -118.77(11) . . . . ?
C31 C36 C35 C34 -0.3(2) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C3 C12 C11 C10 1.82(16) . . . . ?
C3 C12 C13 C14 -178.82(12) . . . . ?
C3 C12 C13 C1 -0.13(13) . . . . ?
C3 C4 C9 C10 2.26(16) . . . . ?
C3 C4 C9 C8 -175.45(10) . . . . ?
C3 C4 C5 C6 175.83(11) . . . . ?
C14 C13 C1 C24 2.00(13) . . . . ?
C14 C13 C1 C2 -179.81(9) . . . . ?
C14 C31 C36 C35 -176.88(12) . . . . ?
C14 C31 C32 C33 177.09(12) . . . . ?
C15 C16 C21 C20 -179.90(10) . . . . ?
C15 C16 C21 C22 0.05(16) . . . . ?
C15 C16 C17 C18 -179.78(11) . . . . ?
C15 C24 C1 C13 -0.39(13) . . . . ?
C15 C24 C1 C2 -177.86(12) . . . . ?
C15 C24 C23 C22 0.53(18) . . . . ?
C1 C13 C14 C31 120.88(10) . . . . ?
C1 C13 C14 C15 -2.60(12) . . . . ?
C1 C24 C15 C16 176.41(10) . . . . ?
C1 C24 C15 C14 -1.33(12) . . . . ?
C1 C24 C23 C22 -176.30(12) . . . . ?
C4 C3 C2 C1 -174.85(11) . . . . ?
C4 C3 C2 C25 63.24(15) . . . . ?
C4 C9 C8 C7 -0.68(17) . . . . ?
C4 C5 C6 C7 -0.47(18) . . . . ?
C25 C26 C27 C28 -1.2(2) . . . . ?
C25 C30 C29 C28 -0.5(2) . . . . ?
C10 C9 C8 C7 -178.33(11) . . . . ?
C2 C3 C4 C9 175.28(10) . . . . ?
C2 C3 C4 C5 -1.56(18) . . . . ?
C2 C25 C26 C27 -178.73(11) . . . . ?
C2 C25 C30 C29 179.61(12) . . . . ?
C9 C4 C5 C6 -0.97(17) . . . . ?
C26 C25 C2 C3 -127.97(11) . . . . ?
C26 C25 C2 C1 117.67(12) . . . . ?
C26 C25 C30 C29 0.00(19) . . . . ?
C26 C27 C28 C29 0.7(2) . . . . ?
C21 C16 C15 C24 0.79(16) . . . . ?
C21 C16 C15 C14 178.09(10) . . . . ?
C21 C16 C17 C18 0.56(17) . . . . ?
C21 C20 C19 C18 0.28(19) . . . . ?
C5 C4 C9 C10 179.24(10) . . . . ?
C5 C4 C9 C8 1.53(16) . . . . ?
C17 C16 C15 C24 -178.87(10) . . . . ?
C17 C16 C15 C14 -1.57(18) . . . . ?
C17 C16 C21 C20 -0.22(16) . . . . ?
C17 C16 C21 C22 179.73(11) . . . . ?
C17 C18 C19 C20 0.06(19) . . . . ?
C20 C21 C22 C23 179.33(12) . . . . ?
C19 C18 C17 C16 -0.49(18) . . . . ?
C8 C7 C6 C5 1.36(19) . . . . ?
C6 C7 C8 C9 -0.77(19) . . . . ?
C23 C24 C15 C16 -1.11(17) . . . . ?
C23 C24 C15 C14 -178.85(10) . . . . ?
C23 C24 C1 C13 176.76(12) . . . . ?
C23 C24 C1 C2 -0.7(2) . . . . ?
C22 C21 C20 C19 179.86(12) . . . . ?
C36 C31 C14 C13 118.68(12) . . . . ?
C36 C31 C14 C15 -126.91(12) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
C30 C25 C2 C3 52.43(15) . . . . ?
C30 C25 C2 C1 -61.94(14) . . . . ?
C30 C25 C26 C27 0.88(18) . . . . ?
C32 C31 C14 C13 -58.98(14) . . . . ?
C32 C31 C14 C15 55.43(15) . . . . ?
C32 C31 C36 C35 0.82(19) . . . . ?
C33 C34 C35 C36 -0.4(2) . . . . ?
C35 C34 C33 C32 0.6(2) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_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 1.773
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_exptl_crystal_preparation       Luminescent
