# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20201223_3_41_8_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282256'
loop_
_audit_author_name
_audit_author_address
'Wangyu Shi'
;a
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 O4'
_chemical_formula_sum            'C29 H28 N0 O4'
_chemical_formula_weight         440.51
_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'
N N 0.0061 0.0033 '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      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                   19.9766(15)
_cell_length_b                   15.8235(11)
_cell_length_c                   15.6346(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.935(3)
_cell_angle_gamma                90
_cell_volume                     4930.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.9126.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      295.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           30.0
_diffrn_source_power             1.5
_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                3986
_reflns_number_total             5661
_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       '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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.026
_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)+(0.0734P)²+2.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1597
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C6(H6), C10(H10), C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29)
3.d X=CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.09921(7) 0.35207(9) 0.33927(9) 0.0585(4) Uani 1 1 d . U . . .
C1 C 0.06849(12) 0.42084(17) 0.03724(14) 0.0683(6) Uani 1 1 d . U . . .
H1A H 0.0745 0.4674 -0.0008 0.102 Uiso 1 1 calc R U . . .
H1B H 0.0216 0.4080 0.0380 0.102 Uiso 1 1 calc R U . . .
H1C H 0.0919 0.3723 0.0178 0.102 Uiso 1 1 calc R U . . .
O3 O 0.43067(9) 0.52264(13) 0.38407(15) 0.0974(7) Uani 1 1 d . U . . .
C3 C 0.09625(10) 0.44433(12) 0.12739(12) 0.0467(4) Uani 1 1 d . U . . .
O2 O 0.26324(6) 0.51586(8) 0.21257(8) 0.0449(3) Uani 1 1 d . U . . .
C2 C 0.05631(11) 0.51914(14) 0.15972(14) 0.0595(5) Uani 1 1 d . U . . .
H2A H 0.0589 0.5658 0.1208 0.089 Uiso 1 1 calc R U . . .
H2B H 0.0747 0.5356 0.2156 0.089 Uiso 1 1 calc R U . . .
H2C H 0.0103 0.5029 0.1630 0.089 Uiso 1 1 calc R U . . .
C5 C 0.12328(9) 0.38173(11) 0.27604(12) 0.0428(4) Uani 1 1 d . U . . .
O4 O 0.44964(9) 0.65495(12) 0.34699(13) 0.0853(6) Uani 1 1 d . U . . .
C4 C 0.08996(10) 0.36892(13) 0.18741(13) 0.0530(5) Uani 1 1 d . U . . .
H4A H 0.0427 0.3572 0.1925 0.064 Uiso 1 1 calc R U . . .
H4B H 0.1096 0.3197 0.1618 0.064 Uiso 1 1 calc R U . . .
C6 C 0.22455(8) 0.43553(10) 0.36928(11) 0.0371(4) Uani 1 1 d . U . . .
H6 H 0.1919 0.4416 0.4129 0.045 Uiso 1 1 calc R U . . .
C7 C 0.20646(9) 0.46875(11) 0.21323(11) 0.0386(4) Uani 1 1 d . U . . .
C9 C 0.18639(8) 0.42888(10) 0.28304(11) 0.0377(4) Uani 1 1 d . U . . .
C8 C 0.17028(9) 0.46841(13) 0.12638(11) 0.0469(4) Uani 1 1 d . U . . .
H8A H 0.1923 0.4289 0.0901 0.056 Uiso 1 1 calc R U . . .
H8B H 0.1736 0.5242 0.1012 0.056 Uiso 1 1 calc R U . . .
C10 C 0.26713(9) 0.51736(10) 0.36949(11) 0.0391(4) Uani 1 1 d . U . . .
H10 H 0.2987 0.5167 0.4203 0.047 Uiso 1 1 calc R U . . .
C11 C 0.30760(9) 0.51538(11) 0.28908(11) 0.0399(4) Uani 1 1 d . U . . .
H11 H 0.3340 0.4632 0.2900 0.048 Uiso 1 1 calc R U . . .
C12 C 0.35454(9) 0.58899(12) 0.28377(12) 0.0454(4) Uani 1 1 d . U . . .
C13 C 0.41509(10) 0.58377(14) 0.34297(15) 0.0567(5) Uani 1 1 d . U . . .
C14 C 0.50996(14) 0.6565(2) 0.4037(2) 0.1083(11) Uani 1 1 d . U . . .
H14A H 0.5412 0.6155 0.3849 0.162 Uiso 1 1 calc R U . . .
H14B H 0.4989 0.6433 0.4610 0.162 Uiso 1 1 calc R U . . .
H14C H 0.5298 0.7117 0.4028 0.162 Uiso 1 1 calc R U . . .
C15 C 0.34306(13) 0.65348(14) 0.23114(15) 0.0649(6) Uani 1 1 d . U . . .
H15A H 0.3737 0.6977 0.2306 0.078 Uiso 1 1 calc R U . . .
H15B H 0.3043 0.6547 0.1946 0.078 Uiso 1 1 calc R U . . .
C16 C 0.26931(8) 0.36035(10) 0.39383(11) 0.0366(4) Uani 1 1 d . U . . .
C17 C 0.28908(10) 0.30182(12) 0.33487(12) 0.0480(5) Uani 1 1 d . U . . .
H17 H 0.2734 0.3066 0.2777 0.058 Uiso 1 1 calc R U . . .
C18 C 0.33201(11) 0.23593(13) 0.35998(14) 0.0572(5) Uani 1 1 d . U . . .
H18 H 0.3450 0.1972 0.3195 0.069 Uiso 1 1 calc R U . . .
C19 C 0.35539(10) 0.22773(13) 0.44404(14) 0.0538(5) Uani 1 1 d . U . . .
H19 H 0.3842 0.1836 0.4606 0.065 Uiso 1 1 calc R U . . .
C20 C 0.33614(10) 0.28503(13) 0.50377(12) 0.0487(5) Uani 1 1 d . U . . .
H20 H 0.3516 0.2795 0.5609 0.058 Uiso 1 1 calc R U . . .
C21 C 0.29378(9) 0.35081(11) 0.47879(11) 0.0426(4) Uani 1 1 d . U . . .
H21 H 0.2814 0.3895 0.5196 0.051 Uiso 1 1 calc R U . . .
C22 C 0.22549(10) 0.59381(12) 0.37276(11) 0.0441(4) Uani 1 1 d . U . . .
C23 C 0.19118(10) 0.65503(12) 0.37559(12) 0.0474(4) Uani 1 1 d . U . . .
C24 C 0.15004(11) 0.72976(12) 0.37860(12) 0.0486(5) Uani 1 1 d . U . . .
C25 C 0.08239(12) 0.72692(17) 0.35408(16) 0.0700(6) Uani 1 1 d . U . . .
H25 H 0.0626 0.6763 0.3358 0.084 Uiso 1 1 calc R U . . .
C26 C 0.04394(16) 0.7997(2) 0.3567(2) 0.0943(9) Uani 1 1 d . U . . .
H26 H -0.0017 0.7977 0.3402 0.113 Uiso 1 1 calc R U . . .
C27 C 0.0728(2) 0.8747(2) 0.3835(2) 0.0999(10) Uani 1 1 d . U . . .
H27 H 0.0468 0.9233 0.3849 0.120 Uiso 1 1 calc R U . . .
C28 C 0.1399(2) 0.87801(17) 0.4083(2) 0.0935(9) Uani 1 1 d . U . . .
H28 H 0.1594 0.9289 0.4263 0.112 Uiso 1 1 calc R U . . .
C29 C 0.17836(14) 0.80583(14) 0.40657(17) 0.0713(7) Uani 1 1 d . U . . .
H29 H 0.2237 0.8081 0.4243 0.086 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 C5 1.222(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.525(3) . ?
O3 C13 1.191(3) . ?
C3 C2 1.533(3) . ?
C3 C4 1.528(3) . ?
C3 C8 1.528(3) . ?
O2 C7 1.358(2) . ?
O2 C11 1.439(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 C4 1.509(3) . ?
C5 C9 1.462(2) . ?
O4 C13 1.320(3) . ?
O4 C14 1.446(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6 0.9800 . ?
C6 C9 1.506(2) . ?
C6 C10 1.549(2) . ?
C6 C16 1.521(2) . ?
C7 C9 1.345(2) . ?
C7 C8 1.494(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.541(2) . ?
C10 C22 1.471(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.501(2) . ?
C12 C13 1.474(3) . ?
C12 C15 1.321(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 C17 1.383(3) . ?
C16 C21 1.392(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.189(3) . ?
C23 C24 1.443(3) . ?
C24 C25 1.380(3) . ?
C24 C29 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C1 C3 C2 109.18(17) . . ?
C1 C3 C4 109.71(17) . . ?
C1 C3 C8 110.00(17) . . ?
C4 C3 C2 109.51(17) . . ?
C8 C3 C2 109.69(17) . . ?
C8 C3 C4 108.74(15) . . ?
C7 O2 C11 117.24(13) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C5 C4 121.19(17) . . ?
O1 C5 C9 121.35(17) . . ?
C9 C5 C4 117.44(16) . . ?
C13 O4 C14 117.0(2) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 C3 114.15(15) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C9 C6 H6 108.0 . . ?
C9 C6 C10 107.72(13) . . ?
C9 C6 C16 115.07(14) . . ?
C10 C6 H6 108.0 . . ?
C16 C6 H6 108.0 . . ?
C16 C6 C10 109.87(13) . . ?
O2 C7 C8 110.32(15) . . ?
C9 C7 O2 124.01(16) . . ?
C9 C7 C8 125.67(16) . . ?
C5 C9 C6 118.90(15) . . ?
C7 C9 C5 118.81(16) . . ?
C7 C9 C6 122.18(15) . . ?
C3 C8 H8A 108.9 . . ?
C3 C8 H8B 108.9 . . ?
C7 C8 C3 113.56(15) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C6 C10 H10 108.4 . . ?
C11 C10 C6 107.46(13) . . ?
C11 C10 H10 108.4 . . ?
C22 C10 C6 112.07(15) . . ?
C22 C10 H10 108.4 . . ?
C22 C10 C11 112.00(14) . . ?
O2 C11 C10 110.51(14) . . ?
O2 C11 H11 108.5 . . ?
O2 C11 C12 107.54(14) . . ?
C10 C11 H11 108.5 . . ?
C12 C11 C10 113.21(15) . . ?
C12 C11 H11 108.5 . . ?
C13 C12 C11 114.23(17) . . ?
C15 C12 C11 123.46(19) . . ?
C15 C12 C13 122.30(19) . . ?
O3 C13 O4 123.4(2) . . ?
O3 C13 C12 123.9(2) . . ?
O4 C13 C12 112.7(2) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 120.0 . . ?
C12 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C17 C16 C6 123.03(15) . . ?
C17 C16 C21 117.76(16) . . ?
C21 C16 C6 119.17(15) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.86(17) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.34(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.74(18) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.96(17) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.33(17) . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C10 179.2(2) . . ?
C22 C23 C24 179.4(2) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C29 119.1(2) . . ?
C29 C24 C23 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?

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 C5 C4 C3 144.80(19) . . . . ?
O1 C5 C9 C6 4.3(3) . . . . ?
O1 C5 C9 C7 -172.07(17) . . . . ?
C1 C3 C4 C5 173.21(18) . . . . ?
C1 C3 C8 C7 -163.77(17) . . . . ?
O2 C7 C9 C5 178.49(16) . . . . ?
O2 C7 C9 C6 2.3(3) . . . . ?
O2 C7 C8 C3 -159.95(15) . . . . ?
O2 C11 C12 C13 -162.79(16) . . . . ?
O2 C11 C12 C15 17.5(3) . . . . ?
C2 C3 C4 C5 -67.0(2) . . . . ?
C2 C3 C8 C7 76.1(2) . . . . ?
C4 C3 C8 C7 -43.6(2) . . . . ?
C4 C5 C9 C6 -174.01(16) . . . . ?
C4 C5 C9 C7 9.6(2) . . . . ?
C6 C10 C11 O2 62.74(17) . . . . ?
C6 C10 C11 C12 -176.57(14) . . . . ?
C6 C16 C17 C18 177.63(18) . . . . ?
C6 C16 C21 C20 -178.10(16) . . . . ?
C7 O2 C11 C10 -39.7(2) . . . . ?
C7 O2 C11 C12 -163.70(14) . . . . ?
C9 C5 C4 C3 -36.9(2) . . . . ?
C9 C6 C10 C11 -51.85(17) . . . . ?
C9 C6 C10 C22 71.61(18) . . . . ?
C9 C6 C16 C17 17.5(2) . . . . ?
C9 C6 C16 C21 -164.79(15) . . . . ?
C9 C7 C8 C3 19.7(3) . . . . ?
C8 C3 C4 C5 52.9(2) . . . . ?
C8 C7 C9 C5 -1.2(3) . . . . ?
C8 C7 C9 C6 -177.41(16) . . . . ?
C10 C6 C9 C5 -154.05(15) . . . . ?
C10 C6 C9 C7 22.2(2) . . . . ?
C10 C6 C16 C17 -104.23(19) . . . . ?
C10 C6 C16 C21 73.45(19) . . . . ?
C10 C11 C12 C13 74.8(2) . . . . ?
C10 C11 C12 C15 -104.9(2) . . . . ?
C11 O2 C7 C9 6.7(2) . . . . ?
C11 O2 C7 C8 -173.61(15) . . . . ?
C11 C12 C13 O3 9.1(3) . . . . ?
C11 C12 C13 O4 -169.60(18) . . . . ?
C14 O4 C13 O3 1.1(4) . . . . ?
C14 O4 C13 C12 179.8(2) . . . . ?
C15 C12 C13 O3 -171.2(3) . . . . ?
C15 C12 C13 O4 10.1(3) . . . . ?
C16 C6 C9 C5 83.03(19) . . . . ?
C16 C6 C9 C7 -100.73(19) . . . . ?
C16 C6 C10 C11 74.20(17) . . . . ?
C16 C6 C10 C22 -162.34(14) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
C22 C10 C11 O2 -60.77(19) . . . . ?
C22 C10 C11 C12 59.9(2) . . . . ?
C23 C24 C25 C26 -179.4(2) . . . . ?
C23 C24 C29 C28 178.9(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C24 C29 C28 -1.3(4) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C24 1.0(4) . . . . ?
C29 C24 C25 C26 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
