# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_20211215-zxp-1
_audit_block_doi                 10.5517/ccdc.csd.cc2b0gd7
_database_code_depnum_ccdc_archive 'CCDC 2145398'
loop_
_audit_author_name
_audit_author_address
'Ping Xin Zhou'
;Xinxiang Medical University
China
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 O3'
_chemical_formula_sum            'C26 H24 O3'
_chemical_formula_weight         384.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 O1'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   14.0101(3)
_cell_length_b                   24.6150(6)
_cell_length_c                   5.69300(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1963.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.9560
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4898
_diffrn_reflns_point_group_measured_fraction_full 0.709
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.310
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  39.00   1.00    4.18    --   35.62 -94.00-164.00   36
  2  ω    -26.00  13.00   1.00    4.18    --   35.62 -48.00  53.00   39
  3  ω     32.00  58.00   1.00    4.18    --   35.62 -85.00 -67.00   26
  4  ω     66.00 107.00   1.00   16.72    --  107.12 -94.00-164.00   41
  5  ω    112.00 138.00   1.00   16.72    --  107.12  85.00  51.00   26
  6  ω    147.00 175.00   1.00   16.72    --  107.12  48.00-158.00   28
  7  ω    -87.00 -35.00   1.00    4.18    --  -35.62-178.00  30.00   52
  8  ω   -107.00 -46.00   1.00    4.18    --  -35.62-178.00 150.00   61
  9  ω     58.00  85.00   1.00    4.18    --   35.62 178.00-120.00   27
 10  ω    122.00 176.00   1.00   16.72    --  107.12 111.00  30.00   54
 11  ω     95.00 172.00   1.00   16.72    --  107.12  45.00-180.00   77
 12  ω     44.00 108.00   1.00   16.72    --  107.12-111.00  90.00   64
 13  ω    126.00 174.00   1.00   16.72    --  107.12  45.00 -60.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0341063000
_diffrn_orient_matrix_UB_12      -0.0971184000
_diffrn_orient_matrix_UB_13      -0.0551113000
_diffrn_orient_matrix_UB_21      0.0963886000
_diffrn_orient_matrix_UB_22      0.1263061000
_diffrn_orient_matrix_UB_23      0.0074058000
_diffrn_orient_matrix_UB_31      0.0404695000
_diffrn_orient_matrix_UB_32      -0.2185484000
_diffrn_orient_matrix_UB_33      0.0287925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.278
_reflns_Friedel_fraction_full    0.355
_reflns_Friedel_fraction_max     0.337
_reflns_number_gt                2446
_reflns_number_total             2628
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.129
_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)+(0.1219P)²+0.8564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1976
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C1(H1A,H1B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C17(H17), C18(H18), C4(H4), C25(H25), C27(H27), C21(H21), C5(H5),
 C23(H23), C20(H20), C7(H7), C24(H24), C6(H6)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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
O28 O -1.0634(2) -0.31415(12) -0.2282(7) 0.0221(8) Uani 1 1 d . U . . .
O9 O -0.3904(2) -0.66362(13) -0.6258(7) 0.0254(8) Uani 1 1 d . U . . .
O15 O -0.7782(3) -0.50465(14) 0.0026(8) 0.0307(9) Uani 1 1 d . U . . .
C22 C -0.6609(3) -0.70682(16) -0.3083(9) 0.0175(9) Uani 1 1 d . U . . .
C14 C -0.8243(3) -0.49853(17) -0.1763(10) 0.0199(9) Uani 1 1 d . U . . .
C19 C -1.0100(3) -0.36040(16) -0.2279(10) 0.0175(9) Uani 1 1 d . U . . .
C8 C -0.4238(3) -0.62143(17) -0.7605(10) 0.0189(9) Uani 1 1 d . U . . .
C3 C -0.5206(3) -0.60957(15) -0.7183(9) 0.0163(9) Uani 1 1 d . U . . .
C26 C -0.6262(3) -0.75481(17) 0.0536(11) 0.0220(10) Uani 1 1 d . U . . .
H26 H -0.594682 -0.756151 0.197241 0.026 Uiso 1 1 calc R U . . .
C17 C -0.8909(3) -0.41186(18) -0.0220(11) 0.0225(10) Uani 1 1 d . U . . .
H17 H -0.850946 -0.415945 0.107195 0.027 Uiso 1 1 calc R U . . .
C18 C -0.9501(3) -0.36729(17) -0.0362(10) 0.0193(9) Uani 1 1 d . U . . .
H18 H -0.949853 -0.341608 0.083609 0.023 Uiso 1 1 calc R U . . .
C4 C -0.5628(3) -0.56902(17) -0.8550(10) 0.0191(10) Uani 1 1 d . U . . .
H4 H -0.626902 -0.560451 -0.833531 0.023 Uiso 1 1 calc R U . . .
C12 C -0.7344(3) -0.57845(17) -0.3424(10) 0.0194(10) Uani 1 1 d . U . . .
H12A H -0.740891 -0.593994 -0.186600 0.023 Uiso 1 1 calc R U . . .
H12B H -0.674392 -0.558850 -0.347106 0.023 Uiso 1 1 calc R U . . .
C10 C -0.6444(3) -0.66007(16) -0.4679(10) 0.0183(9) Uani 1 1 d . U . . .
C13 C -0.8158(3) -0.53820(17) -0.3817(10) 0.0193(10) Uani 1 1 d . U . . .
H13A H -0.875273 -0.557919 -0.399487 0.023 Uiso 1 1 calc R U . . .
H13B H -0.804348 -0.518071 -0.525458 0.023 Uiso 1 1 calc R U . . .
C25 C -0.6851(3) -0.79736(17) -0.0139(10) 0.0200(10) Uani 1 1 d . U . . .
H25 H -0.692224 -0.827620 0.082310 0.024 Uiso 1 1 calc R U . . .
C27 C -0.6144(3) -0.71015(18) -0.0931(10) 0.0204(10) Uani 1 1 d . U . . .
H27 H -0.574523 -0.681937 -0.046322 0.024 Uiso 1 1 calc R U . . .
C21 C -0.9513(3) -0.44390(18) -0.3910(9) 0.0206(10) Uani 1 1 d . U . . .
H21 H -0.951708 -0.469576 -0.510785 0.025 Uiso 1 1 calc R U . . .
C1 C -0.4663(3) -0.68108(17) -0.4736(10) 0.0214(10) Uani 1 1 d . U . . .
H1A H -0.450382 -0.673668 -0.310912 0.026 Uiso 1 1 calc R U . . .
H1B H -0.477304 -0.719775 -0.491124 0.026 Uiso 1 1 calc R U . . .
C16 C -0.8904(3) -0.45104(16) -0.2000(9) 0.0174(9) Uani 1 1 d . U . . .
C5 C -0.5101(4) -0.54164(17) -1.0216(11) 0.0244(11) Uani 1 1 d . U . . .
H5 H -0.538774 -0.514699 -1.111669 0.029 Uiso 1 1 calc R U . . .
C23 C -0.7221(3) -0.74923(16) -0.3710(10) 0.0190(9) Uani 1 1 d . U . . .
H23 H -0.755893 -0.747300 -0.511360 0.023 Uiso 1 1 calc R U . . .
C2 C -0.5549(3) -0.64912(15) -0.5463(9) 0.0166(9) Uani 1 1 d . U . . .
C20 C -1.0116(3) -0.39903(17) -0.4059(11) 0.0216(10) Uani 1 1 d . U . . .
H20 H -1.052381 -0.394972 -0.533469 0.026 Uiso 1 1 calc R U . . .
C7 C -0.3694(4) -0.59401(19) -0.9207(10) 0.0248(11) Uani 1 1 d . U . . .
H7 H -0.304820 -0.601764 -0.938861 0.030 Uiso 1 1 calc R U . . .
C11 C -0.7306(3) -0.62481(16) -0.5225(9) 0.0173(9) Uani 1 1 d . U . . .
H11A H -0.788464 -0.646327 -0.513712 0.021 Uiso 1 1 calc R U . . .
H11B H -0.725296 -0.610081 -0.679951 0.021 Uiso 1 1 calc R U . . .
C24 C -0.7331(3) -0.79434(17) -0.2258(11) 0.0211(10) Uani 1 1 d . U . . .
H24 H -0.773066 -0.822604 -0.271632 0.025 Uiso 1 1 calc R U . . .
C29 C -1.1155(4) -0.3007(2) -0.4358(11) 0.0291(12) Uani 1 1 d . U . . .
H29A H -1.144425 -0.265612 -0.417258 0.044 Uiso 1 1 calc R U . . .
H29B H -1.164178 -0.327433 -0.462175 0.044 Uiso 1 1 calc R U . . .
H29C H -1.072752 -0.299991 -0.567663 0.044 Uiso 1 1 calc R U . . .
C6 C -0.4136(4) -0.55408(18) -1.0562(10) 0.0256(11) Uani 1 1 d . U . . .
H6 H -0.378754 -0.535604 -1.170063 0.031 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
O28 C19 1.363(5) . ?
O28 C29 1.428(7) . ?
O9 C8 1.373(6) . ?
O9 C1 1.438(6) . ?
O15 C14 1.215(7) . ?
C22 C10 1.484(6) . ?
C22 C27 1.390(7) . ?
C22 C23 1.398(6) . ?
C14 C13 1.528(7) . ?
C14 C16 1.497(6) . ?
C19 C18 1.387(7) . ?
C19 C20 1.390(7) . ?
C8 C3 1.409(6) . ?
C8 C7 1.367(7) . ?
C3 C4 1.397(6) . ?
C3 C2 1.462(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.388(6) . ?
C26 C27 1.391(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(6) . ?
C17 C16 1.399(7) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.378(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.526(6) . ?
C12 C11 1.535(6) . ?
C10 C2 1.358(7) . ?
C10 C11 1.519(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C24 1.383(8) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C21 C16 1.393(7) . ?
C21 C20 1.393(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.527(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(7) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.394(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C24 H24 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C6 H6 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
C19 O28 C29 118.4(4) . . ?
C8 O9 C1 108.1(4) . . ?
C27 C22 C10 120.8(4) . . ?
C27 C22 C23 118.0(4) . . ?
C23 C22 C10 121.2(5) . . ?
O15 C14 C13 121.3(4) . . ?
O15 C14 C16 120.1(5) . . ?
C16 C14 C13 118.6(4) . . ?
O28 C19 C18 115.8(4) . . ?
O28 C19 C20 124.2(4) . . ?
C18 C19 C20 120.0(4) . . ?
O9 C8 C3 113.0(4) . . ?
C7 C8 O9 123.8(4) . . ?
C7 C8 C3 123.3(4) . . ?
C8 C3 C2 107.0(4) . . ?
C4 C3 C8 117.4(5) . . ?
C4 C3 C2 135.2(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C13 C12 C11 114.3(4) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C22 C10 C11 116.4(4) . . ?
C2 C10 C22 119.9(4) . . ?
C2 C10 C11 123.6(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 C14 111.2(4) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C22 C27 C26 121.3(4) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C16 121.2(5) . . ?
O9 C1 H1A 110.4 . . ?
O9 C1 H1B 110.4 . . ?
O9 C1 C2 106.5(4) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C17 C16 C14 118.4(5) . . ?
C21 C16 C14 123.2(5) . . ?
C21 C16 C17 118.4(4) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C3 C2 C1 104.9(4) . . ?
C10 C2 C3 131.0(4) . . ?
C10 C2 C1 124.0(4) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.0(5) . . ?
C6 C7 H7 121.0 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 C12 108.4(4) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?

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
O28 C19 C18 C17 -178.1(4) . . . . ?
O28 C19 C20 C21 177.7(4) . . . . ?
O9 C8 C3 C4 -176.9(4) . . . . ?
O9 C8 C3 C2 -2.4(5) . . . . ?
O9 C8 C7 C6 176.2(5) . . . . ?
O9 C1 C2 C3 -7.3(5) . . . . ?
O9 C1 C2 C10 169.6(5) . . . . ?
O15 C14 C13 C12 -8.4(6) . . . . ?
O15 C14 C16 C17 5.7(7) . . . . ?
O15 C14 C16 C21 -174.4(5) . . . . ?
C22 C10 C2 C3 173.6(5) . . . . ?
C22 C10 C2 C1 -2.3(7) . . . . ?
C22 C10 C11 C12 91.4(5) . . . . ?
C22 C23 C24 C25 1.5(7) . . . . ?
C8 O9 C1 C2 6.0(5) . . . . ?
C8 C3 C4 C5 -0.9(7) . . . . ?
C8 C3 C2 C10 -170.7(5) . . . . ?
C8 C3 C2 C1 5.8(5) . . . . ?
C8 C7 C6 C5 2.1(8) . . . . ?
C3 C8 C7 C6 -3.1(8) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C26 C25 C24 C23 0.4(7) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C18 C17 C16 C14 179.7(4) . . . . ?
C18 C17 C16 C21 -0.2(7) . . . . ?
C4 C3 C2 C10 2.4(9) . . . . ?
C4 C3 C2 C1 178.9(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C10 C22 C27 C26 -177.4(4) . . . . ?
C10 C22 C23 C24 176.5(4) . . . . ?
C13 C14 C16 C17 -173.6(4) . . . . ?
C13 C14 C16 C21 6.2(6) . . . . ?
C13 C12 C11 C10 177.7(4) . . . . ?
C25 C26 C27 C22 0.3(7) . . . . ?
C27 C22 C10 C2 58.7(6) . . . . ?
C27 C22 C10 C11 -117.8(5) . . . . ?
C27 C22 C23 C24 -2.4(7) . . . . ?
C27 C26 C25 C24 -1.3(7) . . . . ?
C1 O9 C8 C3 -2.5(6) . . . . ?
C1 O9 C8 C7 178.2(5) . . . . ?
C16 C14 C13 C12 171.0(4) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C16 C21 C20 C19 0.7(7) . . . . ?
C23 C22 C10 C2 -120.2(5) . . . . ?
C23 C22 C10 C11 63.3(6) . . . . ?
C23 C22 C27 C26 1.6(7) . . . . ?
C2 C3 C4 C5 -173.4(5) . . . . ?
C2 C10 C11 C12 -84.9(6) . . . . ?
C20 C19 C18 C17 0.9(7) . . . . ?
C20 C21 C16 C14 -179.9(4) . . . . ?
C20 C21 C16 C17 -0.1(7) . . . . ?
C7 C8 C3 C4 2.5(7) . . . . ?
C7 C8 C3 C2 177.0(5) . . . . ?
C11 C12 C13 C14 171.4(4) . . . . ?
C11 C10 C2 C3 -10.2(8) . . . . ?
C11 C10 C2 C1 173.9(5) . . . . ?
C29 O28 C19 C18 170.7(4) . . . . ?
C29 O28 C19 C20 -8.2(6) . . . . ?

_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 2.797
_oxdiff_exptl_absorpt_empirical_full_min 0.400
