# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_wq-b-i-p1
_database_code_depnum_ccdc_archive 'CCDC 2057915'
loop_
_audit_author_name
_audit_author_address
'Jun Ying'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_audit_creation_date             2020-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 O3'
_chemical_formula_sum            'C31 H32 O3'
_chemical_formula_weight         452.56
_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                   9.2372(9)
_cell_length_b                   9.8969(9)
_cell_length_c                   14.1848(12)
_cell_angle_alpha                74.639(8)
_cell_angle_beta                 82.413(8)
_cell_angle_gamma                82.113(8)
_cell_volume                     1232.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      28.7090
_cell_measurement_theta_min      2.9430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  36.00   1.00    5.00    --   11.90 -57.00-120.00   94
  2  ω    -15.00  75.00   1.00    5.00    --   11.90  77.00 150.00   90
  3  ω    -15.00  82.00   1.00    5.00    --   11.90  57.00  30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107053000
_diffrn_orient_matrix_UB_12      -0.0141245000
_diffrn_orient_matrix_UB_13      0.0504388000
_diffrn_orient_matrix_UB_21      -0.0689667000
_diffrn_orient_matrix_UB_22      0.0382904000
_diffrn_orient_matrix_UB_23      0.0088659000
_diffrn_orient_matrix_UB_31      -0.0346312000
_diffrn_orient_matrix_UB_32      -0.0626289000
_diffrn_orient_matrix_UB_33      0.0096812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3181
_reflns_number_total             4321
_reflns_odcompleteness_completeness 99.98
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.069
_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)+(0.0450P)²+0.2695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1253
_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
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C4(H4), C23(H23), C5(H5), C19(H19), C22(H22),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C29(H29A,H29B,
 H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_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 0.59201(16) 0.37872(16) 0.79220(10) 0.0264(4) Uani 1 1 d . . . . .
O3 O 0.70937(16) 0.24838(17) 0.45681(10) 0.0287(4) Uani 1 1 d . . . . .
O2 O 0.04263(16) 0.30693(16) 0.69924(11) 0.0270(4) Uani 1 1 d . . . . .
C16 C 0.5925(2) 0.1767(2) 0.61430(15) 0.0185(5) Uani 1 1 d . . . . .
C15 C 0.4889(2) 0.2762(2) 0.55432(14) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.3096(2) 0.5662(2) 0.82956(14) 0.0183(5) Uani 1 1 d . . . . .
C8 C 0.4727(2) 0.3568(2) 0.77631(13) 0.0187(5) Uani 1 1 d . . . . .
C17 C 0.5652(2) 0.1386(2) 0.71265(15) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.3331(2) 0.4517(2) 0.77829(14) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.3011(2) 0.2774(2) 0.69593(14) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.4344(2) 0.2173(2) 0.75945(14) 0.0189(5) Uani 1 1 d . . . . .
C11 C 0.2362(2) 0.4029(2) 0.73674(14) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.7224(2) 0.1348(2) 0.54607(15) 0.0228(5) Uani 1 1 d . . . . .
C12 C 0.0701(2) 0.4185(2) 0.74169(15) 0.0216(5) Uani 1 1 d . . . . .
C18 C 0.6586(2) 0.0242(2) 0.77640(15) 0.0235(5) Uani 1 1 d . . . . .
C14 C 0.3540(2) 0.3218(2) 0.58613(14) 0.0201(5) Uani 1 1 d . . . . .
C6 C 0.2474(2) 0.7002(2) 0.78640(15) 0.0224(5) Uani 1 1 d . . . . .
H6 H 0.224105 0.721704 0.721893 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5588(2) 0.3036(3) 0.44949(15) 0.0253(5) Uani 1 1 d . . . . .
H24A H 0.512393 0.256111 0.411742 0.030 Uiso 1 1 calc R U . . .
H24B H 0.550431 0.403829 0.418193 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3455(2) 0.5369(2) 0.92608(15) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.388680 0.447778 0.955663 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3844(3) 0.1304(2) 0.86367(15) 0.0248(5) Uani 1 1 d . . . . .
H31A H 0.461603 0.117704 0.905330 0.037 Uiso 1 1 calc R U . . .
H31B H 0.362097 0.040014 0.860140 0.037 Uiso 1 1 calc R U . . .
H31C H 0.298329 0.179519 0.890209 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3171(2) 0.6396(3) 0.97802(16) 0.0268(6) Uani 1 1 d . . . . .
H3 H 0.340933 0.619132 1.042341 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2498(2) 0.4123(2) 0.51562(15) 0.0271(6) Uani 1 1 d . . . . .
H30A H 0.231664 0.505100 0.526594 0.041 Uiso 1 1 calc R U . . .
H30B H 0.158843 0.371314 0.525995 0.041 Uiso 1 1 calc R U . . .
H30C H 0.292503 0.418298 0.449360 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2537(3) 0.7718(2) 0.93475(16) 0.0292(6) Uani 1 1 d . . . . .
H4 H 0.233826 0.840636 0.969755 0.035 Uiso 1 1 calc R U . . .
C26 C 0.8716(2) 0.1390(3) 0.57723(16) 0.0290(6) Uani 1 1 d . . . . .
H26A H 0.945006 0.137796 0.522748 0.043 Uiso 1 1 calc R U . . .
H26B H 0.892735 0.058344 0.630428 0.043 Uiso 1 1 calc R U . . .
H26C H 0.871785 0.223465 0.598304 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1632(2) 0.1991(2) 0.71206(16) 0.0246(5) Uani 1 1 d . . . . .
H13A H 0.167937 0.143453 0.664553 0.030 Uiso 1 1 calc R U . . .
H13B H 0.153850 0.137026 0.777656 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0065(2) 0.5552(2) 0.68392(17) 0.0292(6) Uani 1 1 d . . . . .
H29A H 0.040364 0.578638 0.617990 0.044 Uiso 1 1 calc R U . . .
H29B H -0.000563 0.629441 0.714790 0.044 Uiso 1 1 calc R U . . .
H29C H -0.107743 0.544113 0.682486 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7645(3) 0.0526(3) 0.82780(16) 0.0304(6) Uani 1 1 d . . . . .
H23 H 0.778384 0.145395 0.823586 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0046(3) 0.3868(3) 0.84904(16) 0.0298(6) Uani 1 1 d . . . . .
H28A H -0.100004 0.387802 0.852001 0.045 Uiso 1 1 calc R U . . .
H28B H 0.026540 0.457048 0.878890 0.045 Uiso 1 1 calc R U . . .
H28C H 0.045986 0.295595 0.883620 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2198(3) 0.8017(2) 0.83872(17) 0.0314(6) Uani 1 1 d . . . . .
H5 H 0.177964 0.891426 0.809120 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6378(3) -0.1156(2) 0.78632(16) 0.0310(6) Uani 1 1 d . . . . .
H19 H 0.565940 -0.136267 0.753700 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7137(3) -0.0045(3) 0.52164(18) 0.0337(6) Uani 1 1 d . . . . .
H27A H 0.623293 -0.000442 0.493986 0.051 Uiso 1 1 calc R U . . .
H27B H 0.717254 -0.079572 0.580483 0.051 Uiso 1 1 calc R U . . .
H27C H 0.795003 -0.021347 0.475058 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8494(3) -0.0571(3) 0.88523(17) 0.0398(7) Uani 1 1 d . . . . .
H22 H 0.920642 -0.037108 0.918636 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7234(3) -0.2255(3) 0.84456(18) 0.0420(7) Uani 1 1 d . . . . .
H20 H 0.708880 -0.318631 0.850354 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8293(3) -0.1952(3) 0.89340(18) 0.0448(7) Uani 1 1 d . . . . .
H21 H 0.887256 -0.267893 0.931836 0.054 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 C8 1.213(2) . ?
O3 C25 1.460(2) . ?
O3 C24 1.430(3) . ?
O2 C12 1.454(2) . ?
O2 C13 1.428(3) . ?
C16 C15 1.457(3) . ?
C16 C17 1.344(3) . ?
C16 C25 1.522(3) . ?
C15 C14 1.329(3) . ?
C15 C24 1.511(3) . ?
C1 C7 1.479(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.397(3) . ?
C8 C7 1.489(3) . ?
C8 C9 1.556(3) . ?
C17 C9 1.520(3) . ?
C17 C18 1.496(3) . ?
C7 C11 1.338(3) . ?
C10 C9 1.578(3) . ?
C10 C11 1.524(3) . ?
C10 C14 1.534(3) . ?
C10 C13 1.541(3) . ?
C9 C31 1.547(3) . ?
C11 C12 1.515(3) . ?
C25 C26 1.511(3) . ?
C25 C27 1.522(3) . ?
C12 C29 1.519(3) . ?
C12 C28 1.530(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.391(3) . ?
C14 C30 1.507(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.375(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.387(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?

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
C24 O3 C25 109.89(15) . . ?
C13 O2 C12 109.03(15) . . ?
C15 C16 C25 108.08(17) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 C25 131.20(19) . . ?
C16 C15 C24 106.70(18) . . ?
C14 C15 C16 125.53(19) . . ?
C14 C15 C24 127.48(19) . . ?
C6 C1 C7 122.06(17) . . ?
C6 C1 C2 118.84(19) . . ?
C2 C1 C7 119.04(18) . . ?
O1 C8 C7 126.90(19) . . ?
O1 C8 C9 125.8(2) . . ?
C7 C8 C9 107.05(17) . . ?
C16 C17 C9 117.71(18) . . ?
C16 C17 C18 122.7(2) . . ?
C18 C17 C9 119.63(17) . . ?
C1 C7 C8 123.05(17) . . ?
C11 C7 C1 129.0(2) . . ?
C11 C7 C8 107.53(18) . . ?
C11 C10 C9 101.22(15) . . ?
C11 C10 C14 112.26(16) . . ?
C11 C10 C13 99.31(17) . . ?
C14 C10 C9 111.16(17) . . ?
C14 C10 C13 110.43(15) . . ?
C13 C10 C9 121.30(17) . . ?
C8 C9 C10 99.54(16) . . ?
C17 C9 C8 112.36(17) . . ?
C17 C9 C10 116.69(16) . . ?
C17 C9 C31 110.95(17) . . ?
C31 C9 C8 104.09(16) . . ?
C31 C9 C10 111.99(17) . . ?
C7 C11 C10 113.34(18) . . ?
C7 C11 C12 134.4(2) . . ?
C12 C11 C10 110.31(16) . . ?
O3 C25 C16 102.27(17) . . ?
O3 C25 C26 105.42(17) . . ?
O3 C25 C27 108.72(16) . . ?
C26 C25 C16 114.99(17) . . ?
C26 C25 C27 110.77(19) . . ?
C27 C25 C16 113.79(18) . . ?
O2 C12 C11 102.54(17) . . ?
O2 C12 C29 107.21(15) . . ?
O2 C12 C28 108.69(16) . . ?
C11 C12 C29 118.23(18) . . ?
C11 C12 C28 109.76(16) . . ?
C29 C12 C28 109.83(19) . . ?
C23 C18 C17 122.4(2) . . ?
C19 C18 C17 119.14(19) . . ?
C19 C18 C23 118.5(2) . . ?
C15 C14 C10 119.59(18) . . ?
C15 C14 C30 121.10(19) . . ?
C30 C14 C10 119.27(19) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.22(19) . . ?
C5 C6 H6 119.9 . . ?
O3 C24 C15 104.94(15) . . ?
O3 C24 H24A 110.8 . . ?
O3 C24 H24B 110.8 . . ?
C15 C24 H24A 110.8 . . ?
C15 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C13 C10 105.29(17) . . ?
O2 C13 H13A 110.7 . . ?
O2 C13 H13B 110.7 . . ?
C10 C13 H13A 110.7 . . ?
C10 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C12 C29 H29A 109.5 . . ?
C12 C29 H29B 109.5 . . ?
C12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C12 C28 H28A 109.5 . . ?
C12 C28 H28B 109.5 . . ?
C12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?

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 C8 C7 C1 -19.8(3) . . . . ?
O1 C8 C7 C11 167.01(19) . . . . ?
O1 C8 C9 C17 -30.0(3) . . . . ?
O1 C8 C9 C10 -154.14(19) . . . . ?
O1 C8 C9 C31 90.2(2) . . . . ?
C16 C15 C14 C10 4.6(3) . . . . ?
C16 C15 C14 C30 -173.14(19) . . . . ?
C16 C15 C24 O3 -13.8(2) . . . . ?
C16 C17 C9 C8 -84.4(2) . . . . ?
C16 C17 C9 C10 29.7(3) . . . . ?
C16 C17 C9 C31 159.58(17) . . . . ?
C16 C17 C18 C23 100.9(3) . . . . ?
C16 C17 C18 C19 -80.2(3) . . . . ?
C15 C16 C17 C9 -8.1(3) . . . . ?
C15 C16 C17 C18 172.41(19) . . . . ?
C15 C16 C25 O3 19.2(2) . . . . ?
C15 C16 C25 C26 132.83(19) . . . . ?
C15 C16 C25 C27 -97.9(2) . . . . ?
C1 C7 C11 C10 -176.71(18) . . . . ?
C1 C7 C11 C12 -14.7(4) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C8 C7 C11 C10 -4.0(2) . . . . ?
C8 C7 C11 C12 158.0(2) . . . . ?
C17 C16 C15 C14 -10.2(3) . . . . ?
C17 C16 C15 C24 175.62(18) . . . . ?
C17 C16 C25 O3 -160.0(2) . . . . ?
C17 C16 C25 C26 -46.3(3) . . . . ?
C17 C16 C25 C27 82.9(3) . . . . ?
C17 C18 C23 C22 -179.4(2) . . . . ?
C17 C18 C19 C20 179.5(2) . . . . ?
C7 C1 C6 C5 176.4(2) . . . . ?
C7 C1 C2 C3 -176.34(19) . . . . ?
C7 C8 C9 C17 155.10(16) . . . . ?
C7 C8 C9 C10 30.93(19) . . . . ?
C7 C8 C9 C31 -84.77(18) . . . . ?
C7 C11 C12 O2 -165.2(2) . . . . ?
C7 C11 C12 C29 77.2(3) . . . . ?
C7 C11 C12 C28 -49.8(3) . . . . ?
C10 C11 C12 O2 -2.8(2) . . . . ?
C10 C11 C12 C29 -120.4(2) . . . . ?
C10 C11 C12 C28 112.59(19) . . . . ?
C9 C8 C7 C1 155.11(17) . . . . ?
C9 C8 C7 C11 -18.1(2) . . . . ?
C9 C17 C18 C23 -78.6(3) . . . . ?
C9 C17 C18 C19 100.3(2) . . . . ?
C9 C10 C11 C7 23.7(2) . . . . ?
C9 C10 C11 C12 -142.75(16) . . . . ?
C9 C10 C14 C15 16.5(3) . . . . ?
C9 C10 C14 C30 -165.71(18) . . . . ?
C9 C10 C13 O2 142.30(18) . . . . ?
C11 C10 C9 C8 -31.10(18) . . . . ?
C11 C10 C9 C17 -152.19(17) . . . . ?
C11 C10 C9 C31 78.42(19) . . . . ?
C11 C10 C14 C15 129.1(2) . . . . ?
C11 C10 C14 C30 -53.1(2) . . . . ?
C11 C10 C13 O2 33.01(19) . . . . ?
C25 O3 C24 C15 27.3(2) . . . . ?
C25 C16 C15 C14 170.5(2) . . . . ?
C25 C16 C15 C24 -3.7(2) . . . . ?
C25 C16 C17 C9 170.96(19) . . . . ?
C25 C16 C17 C18 -8.5(3) . . . . ?
C12 O2 C13 C10 -38.3(2) . . . . ?
C18 C17 C9 C8 95.1(2) . . . . ?
C18 C17 C9 C10 -150.84(18) . . . . ?
C18 C17 C9 C31 -21.0(2) . . . . ?
C18 C23 C22 C21 -0.8(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C14 C15 C24 O3 172.2(2) . . . . ?
C14 C10 C9 C8 88.30(18) . . . . ?
C14 C10 C9 C17 -32.8(2) . . . . ?
C14 C10 C9 C31 -162.18(17) . . . . ?
C14 C10 C11 C7 -94.9(2) . . . . ?
C14 C10 C11 C12 98.65(19) . . . . ?
C14 C10 C13 O2 -85.1(2) . . . . ?
C6 C1 C7 C8 134.3(2) . . . . ?
C6 C1 C7 C11 -54.0(3) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C24 O3 C25 C16 -28.9(2) . . . . ?
C24 O3 C25 C26 -149.46(18) . . . . ?
C24 O3 C25 C27 91.7(2) . . . . ?
C24 C15 C14 C10 177.60(18) . . . . ?
C24 C15 C14 C30 -0.2(3) . . . . ?
C2 C1 C7 C8 -48.5(3) . . . . ?
C2 C1 C7 C11 123.2(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C13 O2 C12 C11 25.3(2) . . . . ?
C13 O2 C12 C29 150.45(18) . . . . ?
C13 O2 C12 C28 -90.9(2) . . . . ?
C13 C10 C9 C8 -139.38(19) . . . . ?
C13 C10 C9 C17 99.5(2) . . . . ?
C13 C10 C9 C31 -29.9(3) . . . . ?
C13 C10 C11 C7 148.36(17) . . . . ?
C13 C10 C11 C12 -18.05(19) . . . . ?
C13 C10 C14 C15 -121.1(2) . . . . ?
C13 C10 C14 C30 56.7(2) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
C23 C22 C21 C20 -0.4(4) . . . . ?
C19 C18 C23 C22 1.7(3) . . . . ?
C19 C20 C21 C22 0.6(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 2.258
_oxdiff_exptl_absorpt_empirical_full_min 0.275
