# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_xxs_0m
_database_code_depnum_ccdc_archive 'CCDC 2194433'
loop_
_audit_author_name
_audit_author_address
'Vasylevskyi Serhii '
;Okinawa Institute of Science and Technology Graduate University
Japan
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 N2 O4'
_chemical_formula_sum            'C60 H56 N2 O4'
_chemical_formula_weight         869.06
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3553(4)
_cell_length_b                   23.2081(7)
_cell_length_c                   26.2877(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5097.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.02
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.1048 after correction.
The Ratio of minimum to maximum transmission is 0.7416.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23325
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3743
_reflns_number_total             4640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.040
_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)+(0.0379P)²+3.7051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1274
_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
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C22(H22), C26(H26)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C)
;
_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
O1 O 0.3455(3) 0.29924(10) 0.69399(10) 0.0458(7) Uani 1 1 d . . . . .
O2 O 1.2503(4) 0.41062(11) 0.47382(10) 0.0485(7) Uani 1 1 d . . . . .
N1 N 0.8107(4) 0.45508(12) 0.62992(11) 0.0431(8) Uani 1 1 d . . . . .
C1 C 0.2089(6) 0.31741(17) 0.72168(16) 0.0523(11) Uani 1 1 d . . . . .
H1A H 0.144009 0.343056 0.700422 0.078 Uiso 1 1 calc R U . . .
H1B H 0.243026 0.338034 0.752345 0.078 Uiso 1 1 calc R U . . .
H1C H 0.145235 0.283696 0.731400 0.078 Uiso 1 1 calc R U . . .
C2 C 0.4525(5) 0.34046(14) 0.67830(14) 0.0400(9) Uani 1 1 d . . . . .
C3 C 0.5836(5) 0.32022(15) 0.65054(15) 0.0429(10) Uani 1 1 d . . . . .
H3 H 0.591977 0.280366 0.642752 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7002(5) 0.35770(15) 0.63449(15) 0.0453(10) Uani 1 1 d . . . . .
H4 H 0.789495 0.343353 0.616060 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6894(5) 0.41694(15) 0.64490(14) 0.0392(9) Uani 1 1 d . . . . .
C6 C 0.5575(5) 0.43616(16) 0.67152(14) 0.0442(10) Uani 1 1 d . . . . .
H6 H 0.547042 0.476150 0.678502 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4401(5) 0.39865(15) 0.68831(14) 0.0425(9) Uani 1 1 d . . . . .
H7 H 0.350753 0.412977 0.706757 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1935(6) 0.3986(2) 0.42384(15) 0.0553(12) Uani 1 1 d . . . . .
H8A H 1.284439 0.396184 0.400392 0.083 Uiso 1 1 calc R U . . .
H8B H 1.121435 0.429523 0.412865 0.083 Uiso 1 1 calc R U . . .
H8C H 1.135605 0.361899 0.423890 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1363(5) 0.41999(15) 0.51090(14) 0.0409(9) Uani 1 1 d . . . . .
C10 C 0.9757(5) 0.41397(16) 0.50303(15) 0.0465(10) Uani 1 1 d . . . . .
H10 H 0.937238 0.401953 0.470718 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8680(5) 0.42539(16) 0.54223(13) 0.0444(10) Uani 1 1 d . . . . .
H11 H 0.756353 0.421869 0.536153 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9216(5) 0.44180(15) 0.58993(14) 0.0393(9) Uani 1 1 d . . . . .
C13 C 1.0852(5) 0.44699(16) 0.59742(14) 0.0444(10) Uani 1 1 d . . . . .
H13 H 1.124334 0.458075 0.629911 0.053 Uiso 1 1 calc R U . . .
C14 C 1.1930(5) 0.43630(18) 0.55831(14) 0.0470(10) Uani 1 1 d . . . . .
H14 H 1.304796 0.440131 0.564018 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9622(5) 0.45517(14) 0.72740(13) 0.0400(9) Uani 1 1 d . . . . .
H15 H 0.938601 0.419404 0.711511 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9162(4) 0.50771(14) 0.70250(13) 0.0344(8) Uani 1 1 d . . . . .
C17 C 0.8374(5) 0.50793(14) 0.65640(13) 0.0377(9) Uani 1 1 d . . . . .
C18 C 0.7803(4) 0.55993(15) 0.63414(13) 0.0359(8) Uani 1 1 d . . . . .
C19 C 0.6804(5) 0.55994(16) 0.59065(13) 0.0413(9) Uani 1 1 d . . . . .
H19 H 0.649987 0.524219 0.575883 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6268(5) 0.60995(16) 0.56942(14) 0.0397(9) Uani 1 1 d . . . . .
H20 H 0.557497 0.608209 0.540811 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6724(5) 0.66504(16) 0.58921(13) 0.0369(8) Uani 1 1 d . . . . .
C22 C 0.7669(5) 0.66488(15) 0.63256(13) 0.0374(9) Uani 1 1 d . . . . .
H22 H 0.797142 0.700859 0.646855 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8205(4) 0.61382(14) 0.65663(13) 0.0338(8) Uani 1 1 d . . . . .
C24 C 0.9128(4) 0.61450(14) 0.70341(13) 0.0329(8) Uani 1 1 d . . . . .
C25 C 0.9579(4) 0.56177(14) 0.72658(12) 0.0326(8) Uani 1 1 d . . . . .
C26 C 0.9581(5) 0.66646(14) 0.72772(13) 0.0367(9) Uani 1 1 d . . . . .
H26 H 0.929526 0.702196 0.712630 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6170(5) 0.71992(16) 0.56360(15) 0.0413(9) Uani 1 1 d . . . . .
C28 C 0.4277(13) 0.7279(4) 0.5685(5) 0.048(3) Uani 0.491(16) 1 d . . P A 1
H28A H 0.373491 0.697111 0.549620 0.072 Uiso 0.491(16) 1 calc R U P A 1
H28B H 0.396791 0.765341 0.554388 0.072 Uiso 0.491(16) 1 calc R U P A 1
H28C H 0.396790 0.726013 0.604393 0.072 Uiso 0.491(16) 1 calc R U P A 1
C30 C 0.689(2) 0.7780(5) 0.5856(6) 0.063(4) Uani 0.491(16) 1 d . . P A 1
H30A H 0.650202 0.784001 0.620393 0.095 Uiso 0.491(16) 1 calc R U P A 1
H30B H 0.655922 0.810420 0.564190 0.095 Uiso 0.491(16) 1 calc R U P A 1
H30C H 0.806376 0.775580 0.585943 0.095 Uiso 0.491(16) 1 calc R U P A 1
C32 C 0.6566(18) 0.7187(4) 0.5051(4) 0.041(3) Uani 0.491(16) 1 d . . P A 1
H32A H 0.769234 0.708326 0.500244 0.061 Uiso 0.491(16) 1 calc R U P A 1
H32B H 0.636752 0.756864 0.490408 0.061 Uiso 0.491(16) 1 calc R U P A 1
H32C H 0.588382 0.690191 0.488179 0.061 Uiso 0.491(16) 1 calc R U P A 1
C29 C 0.4841(14) 0.7434(4) 0.5961(5) 0.054(3) Uani 0.509(16) 1 d . . P A 2
H29A H 0.395904 0.715573 0.597180 0.081 Uiso 0.509(16) 1 calc R U P A 2
H29B H 0.445813 0.779788 0.581676 0.081 Uiso 0.509(16) 1 calc R U P A 2
H29C H 0.523977 0.750068 0.630670 0.081 Uiso 0.509(16) 1 calc R U P A 2
C31 C 0.7582(16) 0.7610(5) 0.5636(5) 0.052(3) Uani 0.509(16) 1 d . . P A 2
H31A H 0.783095 0.772357 0.598610 0.078 Uiso 0.509(16) 1 calc R U P A 2
H31B H 0.731288 0.795373 0.543637 0.078 Uiso 0.509(16) 1 calc R U P A 2
H31C H 0.851361 0.741930 0.548473 0.078 Uiso 0.509(16) 1 calc R U P A 2
C33 C 0.5652(19) 0.7069(4) 0.5094(4) 0.044(3) Uani 0.509(16) 1 d . . P A 2
H33A H 0.652542 0.687527 0.491299 0.066 Uiso 0.509(16) 1 calc R U P A 2
H33B H 0.538806 0.743004 0.491904 0.066 Uiso 0.509(16) 1 calc R U P A 2
H33C H 0.470841 0.681839 0.509889 0.066 Uiso 0.509(16) 1 calc R U P A 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
O1 C1 1.418(5) . ?
O1 C2 1.373(4) . ?
O2 C8 1.424(5) . ?
O2 C9 1.380(5) . ?
N1 C5 1.402(5) . ?
N1 C12 1.435(5) . ?
N1 C17 1.428(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.397(6) . ?
C2 C7 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(5) . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.365(6) . ?
C9 C14 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C15 1.345(8) 3_756 ?
C15 H15 0.9500 . ?
C15 C16 1.436(5) . ?
C16 C17 1.379(5) . ?
C16 C25 1.448(5) . ?
C17 C18 1.424(5) . ?
C18 C19 1.415(5) . ?
C18 C23 1.424(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.432(5) . ?
C21 C22 1.386(5) . ?
C21 C27 1.513(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(5) . ?
C23 C24 1.452(5) . ?
C24 C25 1.418(5) . ?
C24 C26 1.416(5) . ?
C25 C25 1.418(7) 3_756 ?
C26 C26 1.364(7) 3_756 ?
C26 H26 0.9500 . ?
C27 C28 1.597(11) . ?
C27 C30 1.587(11) . ?
C27 C32 1.574(11) . ?
C27 C29 1.503(10) . ?
C27 C31 1.517(12) . ?
C27 C33 1.521(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
C2 O1 C1 118.1(3) . . ?
C9 O2 C8 116.9(3) . . ?
C5 N1 C12 122.5(3) . . ?
C5 N1 C17 121.2(3) . . ?
C17 N1 C12 116.2(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 115.7(3) . . ?
O1 C2 C7 125.1(4) . . ?
C7 C2 C3 119.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 121.1(4) . . ?
C6 C5 N1 121.0(3) . . ?
C6 C5 C4 117.8(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C14 116.2(4) . . ?
C10 C9 O2 123.7(3) . . ?
C10 C9 C14 120.0(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 N1 120.9(4) . . ?
C11 C12 C13 118.1(4) . . ?
C13 C12 N1 120.9(3) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C15 C15 H15 119.1 3_756 . ?
C15 C15 C16 121.9(2) 3_756 . ?
C16 C15 H15 119.1 . . ?
C15 C16 C25 118.2(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 C25 119.7(3) . . ?
C16 C17 N1 120.0(3) . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 N1 118.4(3) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 C23 118.3(3) . . ?
C23 C18 C17 119.7(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C27 120.6(3) . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 C27 122.8(3) . . ?
C21 C22 H22 118.3 . . ?
C21 C22 C23 123.4(3) . . ?
C23 C22 H22 118.3 . . ?
C18 C23 C24 119.1(3) . . ?
C22 C23 C18 118.3(3) . . ?
C22 C23 C24 122.5(3) . . ?
C25 C24 C23 119.7(3) . . ?
C26 C24 C23 122.2(3) . . ?
C26 C24 C25 118.0(3) . . ?
C24 C25 C16 119.7(3) . . ?
C24 C25 C25 120.3(2) . 3_756 ?
C25 C25 C16 119.93(19) 3_756 . ?
C24 C26 H26 119.2 . . ?
C26 C26 C24 121.6(2) 3_756 . ?
C26 C26 H26 119.2 3_756 . ?
C21 C27 C28 111.4(4) . . ?
C21 C27 C30 115.9(5) . . ?
C21 C27 C32 110.8(4) . . ?
C21 C27 C31 106.9(5) . . ?
C21 C27 C33 109.7(4) . . ?
C30 C27 C28 104.4(7) . . ?
C32 C27 C28 106.8(6) . . ?
C32 C27 C30 107.0(7) . . ?
C29 C27 C21 106.1(5) . . ?
C29 C27 C31 110.3(6) . . ?
C29 C27 C33 113.3(7) . . ?
C31 C27 C33 110.2(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -177.9(4) . . . . ?
O1 C2 C7 C6 178.5(4) . . . . ?
O2 C9 C10 C11 -178.7(3) . . . . ?
O2 C9 C14 C13 179.4(3) . . . . ?
N1 C5 C6 C7 -177.4(4) . . . . ?
N1 C12 C13 C14 -177.6(3) . . . . ?
N1 C17 C18 C19 8.6(5) . . . . ?
N1 C17 C18 C23 -173.0(3) . . . . ?
C1 O1 C2 C3 -179.1(4) . . . . ?
C1 O1 C2 C7 1.6(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C2 C7 C6 -0.8(6) . . . . ?
C3 C4 C5 N1 178.0(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 N1 C12 C11 53.7(5) . . . . ?
C5 N1 C12 C13 -128.6(4) . . . . ?
C5 N1 C17 C16 77.2(5) . . . . ?
C5 N1 C17 C18 -102.4(4) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C7 C2 C3 C4 1.5(6) . . . . ?
C8 O2 C9 C10 5.3(5) . . . . ?
C8 O2 C9 C14 -174.8(3) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C9 C14 C13 -0.7(6) . . . . ?
C10 C11 C12 N1 178.3(3) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 N1 C5 C4 21.5(6) . . . . ?
C12 N1 C5 C6 -160.2(4) . . . . ?
C12 N1 C17 C16 -98.5(4) . . . . ?
C12 N1 C17 C18 81.8(4) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C14 C9 C10 C11 1.4(6) . . . . ?
C15 C15 C16 C17 -179.4(5) 3_756 . . . ?
C15 C15 C16 C25 2.0(7) 3_756 . . . ?
C15 C16 C17 N1 -5.1(5) . . . . ?
C15 C16 C17 C18 174.6(4) . . . . ?
C15 C16 C25 C24 -179.3(3) . . . . ?
C15 C16 C25 C25 0.1(6) . . . 3_756 ?
C16 C17 C18 C19 -171.0(4) . . . . ?
C16 C17 C18 C23 7.4(5) . . . . ?
C17 N1 C5 C4 -154.0(4) . . . . ?
C17 N1 C5 C6 24.3(5) . . . . ?
C17 N1 C12 C11 -130.7(4) . . . . ?
C17 N1 C12 C13 47.1(5) . . . . ?
C17 C16 C25 C24 2.1(5) . . . . ?
C17 C16 C25 C25 -178.5(4) . . . 3_756 ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C17 C18 C23 C22 177.7(3) . . . . ?
C17 C18 C23 C24 -3.0(5) . . . . ?
C18 C19 C20 C21 1.8(6) . . . . ?
C18 C23 C24 C25 -1.6(5) . . . . ?
C18 C23 C24 C26 179.6(3) . . . . ?
C19 C18 C23 C22 -3.8(5) . . . . ?
C19 C18 C23 C24 175.4(3) . . . . ?
C19 C20 C21 C22 -3.3(5) . . . . ?
C19 C20 C21 C27 177.4(4) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C20 C21 C27 C28 66.7(7) . . . . ?
C20 C21 C27 C30 -174.1(8) . . . . ?
C20 C21 C27 C32 -52.0(8) . . . . ?
C20 C21 C27 C29 103.4(7) . . . . ?
C20 C21 C27 C31 -138.8(7) . . . . ?
C20 C21 C27 C33 -19.3(8) . . . . ?
C21 C22 C23 C18 2.3(5) . . . . ?
C21 C22 C23 C24 -176.9(3) . . . . ?
C22 C21 C27 C28 -112.6(6) . . . . ?
C22 C21 C27 C30 6.6(9) . . . . ?
C22 C21 C27 C32 128.7(7) . . . . ?
C22 C21 C27 C29 -75.9(7) . . . . ?
C22 C21 C27 C31 41.9(7) . . . . ?
C22 C21 C27 C33 161.4(7) . . . . ?
C22 C23 C24 C25 177.7(3) . . . . ?
C22 C23 C24 C26 -1.2(5) . . . . ?
C23 C18 C19 C20 1.9(5) . . . . ?
C23 C24 C25 C16 2.1(5) . . . . ?
C23 C24 C25 C25 -177.3(4) . . . 3_756 ?
C23 C24 C26 C26 178.5(4) . . . 3_756 ?
C25 C16 C17 N1 173.5(3) . . . . ?
C25 C16 C17 C18 -6.8(5) . . . . ?
C25 C24 C26 C26 -0.4(7) . . . 3_756 ?
C26 C24 C25 C16 -179.0(3) . . . . ?
C26 C24 C25 C25 1.6(6) . . . 3_756 ?
C27 C21 C22 C23 -179.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.007 0.000 0.000 18.6 1.7 ?
2 0.000 -0.117 0.250 159.5 30.9 '2 meoh'
3 0.007 0.000 0.500 18.6 1.7 ?
4 0.000 0.117 0.750 159.5 30.9 '2 meoh'
5 0.500 0.383 0.250 159.5 30.9 '2 meoh'
6 0.500 0.617 0.750 159.5 30.9 '2 meoh'
7 0.493 0.500 0.000 18.6 1.7 ?
8 0.507 0.500 0.500 18.6 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
