# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 2262933'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Feng'
;Hunan University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'methyl 3-(2-hydroxy-7-phenylnaphthalen-1-yl)-3-phenylcyclobutane-1-carboxylate'
_chemical_formula_moiety         'C28 H24 O3'
_chemical_formula_sum            'C28 H24 O3'
_chemical_formula_weight         408.47
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.7676(15)
_cell_length_b                   10.6234(16)
_cell_length_c                   12.9739(16)
_cell_angle_alpha                74.896(6)
_cell_angle_beta                 74.919(6)
_cell_angle_gamma                77.645(6)
_cell_volume                     1239.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    747
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_preparation       CH2Cl2
_exptl_crystal_recrystallization_method CH2Cl2
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4807
_reflns_number_total             6151
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.064
_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)+(0.0945P)²+0.6822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C23(H23), C1(H1A), C11(H11), C8(H8), C12(H12), C5(H5), C9(H9),
 C19(H19), C22(H22), C2(H2), C20(H20), C4(H4), C3(H3), C21(H21)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.27434(16) 0.44919(14) 1.01391(11) 0.0344(3) Uani 1 1 d . . . . .
H1 H 0.246083 0.506249 1.052288 0.052 Uiso 1 1 calc R U . . .
O3 O 0.88461(14) 0.22065(15) 0.75309(12) 0.0368(3) Uani 1 1 d . . . . .
O2 O 0.81461(15) 0.35441(15) 0.86952(13) 0.0380(3) Uani 1 1 d . . . . .
C18 C 0.34356(18) 0.18728(16) 0.87597(14) 0.0249(3) Uani 1 1 d . . . . .
C25 C 0.55530(17) 0.30655(17) 0.75220(14) 0.0244(3) Uani 1 1 d . . . . .
H25A H 0.559282 0.249055 0.702119 0.029 Uiso 1 1 calc R U . . .
H25B H 0.577914 0.394795 0.710893 0.029 Uiso 1 1 calc R U . . .
C16 C 0.30513(18) 0.42317(17) 0.63820(14) 0.0235(3) Uani 1 1 d . . . . .
H16 H 0.366656 0.340518 0.646679 0.028 Uiso 1 1 calc R U . . .
C7 C 0.26473(18) 0.47721(17) 0.53895(14) 0.0245(3) Uani 1 1 d . . . . .
C26 C 0.64122(18) 0.24157(17) 0.84234(14) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.648381 0.143352 0.858530 0.030 Uiso 1 1 calc R U . . .
C17 C 0.41490(18) 0.31071(16) 0.84407(13) 0.0226(3) Uani 1 1 d . . . . .
C27 C 0.78597(18) 0.27940(17) 0.82528(14) 0.0252(3) Uani 1 1 d . . . . .
C14 C 0.30224(18) 0.43463(16) 0.82970(14) 0.0235(3) Uani 1 1 d . . . . .
C24 C 0.51623(18) 0.30018(18) 0.92354(14) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.527123 0.386597 0.933363 0.031 Uiso 1 1 calc R U . . .
H24B H 0.491665 0.238603 0.994986 0.031 Uiso 1 1 calc R U . . .
C15 C 0.25752(17) 0.48738(16) 0.72782(14) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.31395(19) 0.40877(17) 0.44676(14) 0.0260(3) Uani 1 1 d . . . . .
C23 C 0.3751(2) 0.09194(18) 0.81348(17) 0.0319(4) Uani 1 1 d . . . . .
H23 H 0.444929 0.102108 0.746723 0.038 Uiso 1 1 calc R U . . .
C13 C 0.24012(19) 0.50058(18) 0.91380(15) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.16115(19) 0.60908(18) 0.71316(15) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.4548(2) 0.34598(19) 0.41912(16) 0.0311(4) Uani 1 1 d . . . . .
H1A H 0.519809 0.338727 0.464349 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1033(2) 0.67291(19) 0.80159(17) 0.0333(4) Uani 1 1 d . . . . .
H11 H 0.038736 0.753690 0.792431 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1750(2) 0.60169(19) 0.52534(15) 0.0303(4) Uani 1 1 d . . . . .
H8 H 0.150132 0.641561 0.456758 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1401(2) 0.6186(2) 0.89992(17) 0.0332(4) Uani 1 1 d . . . . .
H12 H 0.098370 0.660304 0.959769 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2202(2) 0.4141(2) 0.38006(15) 0.0320(4) Uani 1 1 d . . . . .
H5 H 0.123397 0.455446 0.398129 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1243(2) 0.66450(19) 0.61023(16) 0.0320(4) Uani 1 1 d . . . . .
H9 H 0.063046 0.747150 0.600131 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2403(2) 0.16801(19) 0.97417(16) 0.0331(4) Uani 1 1 d . . . . .
H19 H 0.217002 0.231337 1.018472 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3053(2) -0.01811(19) 0.8478(2) 0.0400(5) Uani 1 1 d . . . . .
H22 H 0.328222 -0.082227 0.804301 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5010(2) 0.2938(2) 0.32571(19) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.597785 0.252701 0.306948 0.049 Uiso 1 1 calc R U . . .
C20 C 0.1719(2) 0.0581(2) 1.00760(18) 0.0401(5) Uani 1 1 d . . . . .
H20 H 0.102618 0.046669 1.074613 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2659(2) 0.3599(2) 0.28777(16) 0.0386(5) Uani 1 1 d . . . . .
H4 H 0.200394 0.363176 0.244036 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4071(3) 0.3014(2) 0.25994(18) 0.0429(5) Uani 1 1 d . . . . .
H3 H 0.439607 0.266449 0.195869 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2034(2) -0.0349(2) 0.9443(2) 0.0413(5) Uani 1 1 d . . . . .
H21 H 0.155504 -0.109713 0.967067 0.050 Uiso 1 1 calc R U . . .
C28 C 1.0274(2) 0.2551(3) 0.7302(2) 0.0475(6) Uani 1 1 d . . . . .
H28A H 1.089686 0.215028 0.670898 0.071 Uiso 1 1 calc R U . . .
H28B H 1.067139 0.222239 0.796019 0.071 Uiso 1 1 calc R U . . .
H28C H 1.021566 0.351305 0.708362 0.071 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
O1 H1 0.8400 . ?
O1 C13 1.369(2) . ?
O3 C27 1.331(2) . ?
O3 C28 1.454(2) . ?
O2 C27 1.208(2) . ?
C18 C17 1.528(2) . ?
C18 C23 1.394(3) . ?
C18 C19 1.402(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.546(2) . ?
C25 C17 1.567(2) . ?
C16 H16 0.9500 . ?
C16 C7 1.388(2) . ?
C16 C15 1.425(2) . ?
C7 C6 1.481(2) . ?
C7 C8 1.418(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.498(2) . ?
C26 C24 1.528(2) . ?
C17 C14 1.529(2) . ?
C17 C24 1.574(2) . ?
C14 C15 1.436(2) . ?
C14 C13 1.386(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C15 C10 1.428(2) . ?
C6 C1 1.394(3) . ?
C6 C5 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.393(3) . ?
C13 C12 1.417(3) . ?
C10 C11 1.414(3) . ?
C10 C9 1.417(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(3) . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.391(3) . ?
C9 H9 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C13 O1 H1 109.5 . . ?
C27 O3 C28 115.29(16) . . ?
C23 C18 C17 123.99(16) . . ?
C23 C18 C19 117.73(17) . . ?
C19 C18 C17 118.28(16) . . ?
H25A C25 H25B 111.1 . . ?
C26 C25 H25A 113.9 . . ?
C26 C25 H25B 113.9 . . ?
C26 C25 C17 88.46(12) . . ?
C17 C25 H25A 113.9 . . ?
C17 C25 H25B 113.9 . . ?
C7 C16 H16 118.9 . . ?
C7 C16 C15 122.27(16) . . ?
C15 C16 H16 118.9 . . ?
C16 C7 C6 121.70(16) . . ?
C16 C7 C8 119.02(16) . . ?
C8 C7 C6 119.28(15) . . ?
C25 C26 H26 110.4 . . ?
C27 C26 C25 117.18(14) . . ?
C27 C26 H26 110.4 . . ?
C27 C26 C24 118.54(15) . . ?
C24 C26 C25 88.27(12) . . ?
C24 C26 H26 110.4 . . ?
C18 C17 C25 114.77(14) . . ?
C18 C17 C14 110.11(13) . . ?
C18 C17 C24 109.98(13) . . ?
C25 C17 C24 85.94(12) . . ?
C14 C17 C25 116.81(14) . . ?
C14 C17 C24 117.39(14) . . ?
O3 C27 C26 112.11(15) . . ?
O2 C27 O3 121.92(17) . . ?
O2 C27 C26 125.97(17) . . ?
C15 C14 C17 120.94(15) . . ?
C13 C14 C17 121.52(15) . . ?
C13 C14 C15 117.54(15) . . ?
C26 C24 C17 88.82(12) . . ?
C26 C24 H24A 113.8 . . ?
C26 C24 H24B 113.8 . . ?
C17 C24 H24A 113.8 . . ?
C17 C24 H24B 113.8 . . ?
H24A C24 H24B 111.1 . . ?
C16 C15 C14 122.81(15) . . ?
C16 C15 C10 117.17(15) . . ?
C10 C15 C14 120.02(16) . . ?
C1 C6 C7 122.05(16) . . ?
C1 C6 C5 118.15(17) . . ?
C5 C6 C7 119.66(16) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.74(19) . . ?
C22 C23 H23 119.6 . . ?
O1 C13 C14 119.15(16) . . ?
O1 C13 C12 118.87(16) . . ?
C14 C13 C12 121.97(17) . . ?
C11 C10 C15 119.61(16) . . ?
C11 C10 C9 120.73(17) . . ?
C9 C10 C15 119.66(17) . . ?
C6 C1 H1A 119.8 . . ?
C2 C1 C6 120.48(18) . . ?
C2 C1 H1A 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.03(17) . . ?
C12 C11 H11 120.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.34(16) . . ?
C9 C8 H8 119.8 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.66(18) . . ?
C11 C12 H12 119.7 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.26(19) . . ?
C4 C5 H5 119.4 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.41(17) . . ?
C8 C9 H9 119.3 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.03(19) . . ?
C20 C19 H19 119.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.75(19) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C22 C21 C20 119.25(19) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C13 C12 C11 179.98(18) . . . . ?
C18 C17 C14 C15 -85.01(18) . . . . ?
C18 C17 C14 C13 95.36(18) . . . . ?
C18 C17 C24 C26 93.17(15) . . . . ?
C18 C23 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C25 C26 C27 O3 -76.45(19) . . . . ?
C25 C26 C27 O2 103.2(2) . . . . ?
C25 C26 C24 C17 21.99(12) . . . . ?
C25 C17 C14 C15 48.2(2) . . . . ?
C25 C17 C14 C13 -131.41(17) . . . . ?
C25 C17 C24 C26 -21.74(12) . . . . ?
C16 C7 C6 C1 -42.3(2) . . . . ?
C16 C7 C6 C5 142.19(17) . . . . ?
C16 C7 C8 C9 -2.8(3) . . . . ?
C16 C15 C10 C11 176.03(16) . . . . ?
C16 C15 C10 C9 -3.9(2) . . . . ?
C7 C16 C15 C14 -177.92(16) . . . . ?
C7 C16 C15 C10 2.2(2) . . . . ?
C7 C6 C1 C2 -173.71(17) . . . . ?
C7 C6 C5 C4 174.90(17) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C26 C25 C17 C18 -88.68(15) . . . . ?
C26 C25 C17 C14 140.22(14) . . . . ?
C26 C25 C17 C24 21.47(12) . . . . ?
C17 C18 C23 C22 -179.90(17) . . . . ?
C17 C18 C19 C20 180.00(17) . . . . ?
C17 C25 C26 C27 -143.56(15) . . . . ?
C17 C25 C26 C24 -22.11(13) . . . . ?
C17 C14 C15 C16 5.3(2) . . . . ?
C17 C14 C15 C10 -174.83(15) . . . . ?
C17 C14 C13 O1 -3.8(2) . . . . ?
C17 C14 C13 C12 177.28(16) . . . . ?
C27 C26 C24 C17 142.24(15) . . . . ?
C14 C17 C24 C26 -139.93(15) . . . . ?
C14 C15 C10 C11 -3.9(3) . . . . ?
C14 C15 C10 C9 176.21(16) . . . . ?
C14 C13 C12 C11 -1.1(3) . . . . ?
C24 C26 C27 O3 179.63(15) . . . . ?
C24 C26 C27 O2 -0.7(3) . . . . ?
C24 C17 C14 C15 148.16(15) . . . . ?
C24 C17 C14 C13 -31.5(2) . . . . ?
C15 C16 C7 C6 -179.42(15) . . . . ?
C15 C16 C7 C8 1.1(2) . . . . ?
C15 C14 C13 O1 176.50(15) . . . . ?
C15 C14 C13 C12 -2.4(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C15 C10 C9 C8 2.4(3) . . . . ?
C6 C7 C8 C9 177.74(16) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C23 C18 C17 C25 -15.5(2) . . . . ?
C23 C18 C17 C14 118.75(18) . . . . ?
C23 C18 C17 C24 -110.37(18) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C13 C14 C15 C16 -175.09(15) . . . . ?
C13 C14 C15 C10 4.8(2) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C11 C10 C9 C8 -177.54(18) . . . . ?
C8 C7 C6 C1 137.17(18) . . . . ?
C8 C7 C6 C5 -38.4(2) . . . . ?
C5 C6 C1 C2 1.9(3) . . . . ?
C5 C4 C3 C2 1.8(3) . . . . ?
C9 C10 C11 C12 -179.77(19) . . . . ?
C19 C18 C17 C25 164.28(15) . . . . ?
C19 C18 C17 C14 -61.5(2) . . . . ?
C19 C18 C17 C24 69.4(2) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C28 O3 C27 O2 -1.1(3) . . . . ?
C28 O3 C27 C26 178.57(17) . . . . ?

_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 -0.842 0.000 0.500 285.1 63.3 ?

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