# 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. 
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#######################################################################

data_xb2354_0m
_database_code_depnum_ccdc_archive 'CCDC 2126025'
loop_
_audit_author_name
_audit_author_address
'Xueru Liu'
;Northwest University
China
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H24 O4'
_chemical_formula_sum            'C23 H24 O4'
_chemical_formula_weight         364.42
_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                   11.209(2)
_cell_length_b                   12.671(2)
_cell_length_c                   14.546(3)
_cell_angle_alpha                92.211(3)
_cell_angle_beta                 103.766(3)
_cell_angle_gamma                90.145(3)
_cell_volume                     2005.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1377 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10930
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.296
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4762
_reflns_number_total             7830
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.057
_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)+(0.0949P)²+0.0035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1839
_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:
 C34(H34A,H34B), C35(HE,HF), C45(H45A,H45B), C49(HQ,HR), C51(H51A,H51B),
 C52(HV,HW)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C16(H16), C17(H), C18(HA), C22(H22), C27(HB), C30(HC),
 C31(H31), C33(HD), C37(HG), C38(H38), C39(HH), C40(H40), C41(H41), C42(HI),
 C44(HM), C47(H47)
2.c Idealised Me refined as rotating group:
 C43(HJ,HK,HL), C46(H46A,H46B,H46C), C48(HN,HO,HP), C50(HS,HT,HU), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C)
;
_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
O2 O 0.37376(12) -0.14583(11) 0.40225(10) 0.0576(4) Uani 1 1 d . . . . .
O5 O 0.87572(12) 0.64128(12) 0.39771(10) 0.0583(4) Uani 1 1 d . . . . .
C3 C 0.96133(16) 0.33845(16) 0.22180(13) 0.0467(5) Uani 1 1 d . . . . .
C4 C 0.46010(17) 0.25540(17) 0.23260(14) 0.0521(5) Uani 1 1 d . . . . .
C5 C 0.45880(16) 0.14483(16) 0.22875(13) 0.0466(5) Uani 1 1 d . . . . .
C6 C 1.02605(16) 0.39202(16) 0.16593(14) 0.0484(5) Uani 1 1 d . . . . .
C7 C 0.96453(17) 0.22780(16) 0.22395(14) 0.0506(5) Uani 1 1 d . . . . .
C8 C 1.09588(18) 0.33423(18) 0.11541(15) 0.0577(5) Uani 1 1 d . . . . .
H8 H 1.1411 0.3695 0.0799 0.069 Uiso 1 1 calc R . . . .
O7 O 1.03980(16) 0.06589(13) 0.16486(12) 0.0788(5) Uani 1 1 d . . . . .
C10 C 1.03336(19) 0.17331(17) 0.16949(15) 0.0574(5) Uani 1 1 d . . . . .
C11 C 0.52388(17) 0.08879(18) 0.17197(14) 0.0539(5) Uani 1 1 d . . . . .
C12 C 1.02265(18) 0.50833(17) 0.15463(15) 0.0542(5) Uani 1 1 d . . . . .
C13 C 1.0996(2) 0.22692(18) 0.11677(16) 0.0624(6) Uani 1 1 d . . . . .
H13 H 1.1467 0.1897 0.0822 0.075 Uiso 1 1 calc R . . . .
O6 O 1.11860(14) 0.55856(13) 0.16551(14) 0.0870(6) Uani 1 1 d . . . . .
C15 C 0.90280(18) 0.56262(16) 0.12325(14) 0.0514(5) Uani 1 1 d . . . . .
C16 C 0.89207(18) 0.39617(17) 0.28216(14) 0.0522(5) Uani 1 1 d . . . . .
H16 H 0.8166 0.3675 0.2848 0.063 Uiso 1 1 calc R . . . .
C17 C 0.42594(18) 0.00732(17) 0.33874(14) 0.0545(5) Uani 1 1 d . . . . .
H H 0.5045 -0.0187 0.3431 0.065 Uiso 1 1 calc R . . . .
C18 C 0.39021(18) 0.08989(17) 0.28850(14) 0.0522(5) Uani 1 1 d . . . . .
HA H 0.3138 0.1169 0.2905 0.063 Uiso 1 1 calc R . . . .
O8 O 0.53250(17) 0.41615(15) 0.17720(13) 0.0872(6) Uani 1 1 d . . . . .
C20 C 0.40705(18) -0.08973(18) 0.12984(14) 0.0568(6) Uani 1 1 d . . . . .
O1 O 0.25862(16) -0.00277(14) 0.41160(14) 0.0892(6) Uani 1 1 d . . . . .
C22 C 0.92695(18) 0.48407(17) 0.33238(14) 0.0548(5) Uani 1 1 d . . . . .
H22 H 1.0045 0.5122 0.3353 0.066 Uiso 1 1 calc R . . . .
C55 C 0.5269(2) 0.30837(19) 0.17863(16) 0.0628(6) Uani 1 1 d . . . . .
C24 C 0.29482(19) -0.22041(18) 0.43623(16) 0.0596(6) Uani 1 1 d . . . . .
C25 C 0.34298(19) -0.04525(18) 0.38868(15) 0.0569(5) Uani 1 1 d . . . . .
C26 C 0.84576(19) 0.53895(19) 0.38421(15) 0.0576(5) Uani 1 1 d . . . . .
C27 C 0.2985(2) -0.0430(2) 0.08509(15) 0.0654(6) Uani 1 1 d . . . . .
HB H 0.2968 0.0290 0.0746 0.079 Uiso 1 1 calc R . . . .
C28 C 0.52469(19) -0.02823(19) 0.15976(16) 0.0641(6) Uani 1 1 d . . . . .
O4 O 0.76279(16) 0.49733(14) 0.40897(14) 0.0900(6) Uani 1 1 d . . . . .
C30 C 0.59186(19) 0.1454(2) 0.12167(15) 0.0671(6) Uani 1 1 d . . . . .
HC H 0.6375 0.1090 0.0853 0.081 Uiso 1 1 calc R . . . .
C31 C 0.79901(19) 0.5081(2) 0.07386(15) 0.0635(6) Uani 1 1 d . . . . .
H31 H 0.8021 0.4359 0.0610 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7995(2) 0.71836(18) 0.43597(16) 0.0601(6) Uani 1 1 d . . . . .
C33 C 0.5931(2) 0.2535(2) 0.12452(17) 0.0731(7) Uani 1 1 d . . . . .
HD H 0.6386 0.2898 0.0899 0.088 Uiso 1 1 calc R . . . .
C34 C 0.9012(2) 0.16787(18) 0.28658(17) 0.0658(6) Uani 1 1 d . . . . .
H34A H 0.9155 0.2043 0.3482 0.079 Uiso 1 1 calc R . . . .
H34B H 0.8134 0.1666 0.2591 0.079 Uiso 1 1 calc R . . . .
C35 C 0.3968(2) 0.31695(18) 0.29684(18) 0.0673(6) Uani 1 1 d . . . . .
HE H 0.4102 0.2832 0.3571 0.081 Uiso 1 1 calc R . . . .
HF H 0.3091 0.3167 0.2690 0.081 Uiso 1 1 calc R . . . .
O3 O 0.62214(15) -0.07400(15) 0.16914(16) 0.1034(7) Uani 1 1 d . . . . .
C37 C 0.4069(2) -0.1967(2) 0.14449(16) 0.0700(7) Uani 1 1 d . . . . .
HG H 0.4797 -0.2288 0.1742 0.084 Uiso 1 1 calc R . . . .
C38 C 0.8967(2) 0.67076(19) 0.14176(16) 0.0668(6) Uani 1 1 d . . . . .
H38 H 0.9667 0.7080 0.1742 0.080 Uiso 1 1 calc R . . . .
C39 C 0.1923(2) -0.1038(2) 0.05584(17) 0.0748(7) Uani 1 1 d . . . . .
HH H 0.1193 -0.0724 0.0257 0.090 Uiso 1 1 calc R . . . .
C40 C 0.7881(3) 0.7227(2) 0.11250(19) 0.0865(8) Uani 1 1 d . . . . .
H40 H 0.7844 0.7948 0.1256 0.104 Uiso 1 1 calc R . . . .
C41 C 0.6900(2) 0.5622(3) 0.04352(18) 0.0806(8) Uani 1 1 d . . . . .
H41 H 0.6200 0.5264 0.0092 0.097 Uiso 1 1 calc R . . . .
C42 C 0.3015(3) -0.2567(2) 0.11606(18) 0.0809(7) Uani 1 1 d . . . . .
HI H 0.3026 -0.3285 0.1271 0.097 Uiso 1 1 calc R . . . .
C43 C 0.2857(3) -0.1895(2) 0.53510(18) 0.0925(9) Uani 1 1 d . . . . .
HJ H 0.2446 -0.2448 0.5594 0.139 Uiso 1 1 calc GR . . . .
HK H 0.2399 -0.1255 0.5341 0.139 Uiso 1 1 calc GR . . . .
HL H 0.3667 -0.1786 0.5749 0.139 Uiso 1 1 calc GR . . . .
C44 C 0.1944(2) -0.2096(2) 0.07113(18) 0.0798(8) Uani 1 1 d . . . . .
HM H 0.1228 -0.2500 0.0510 0.096 Uiso 1 1 calc R . . . .
C45 C 0.9460(3) 0.0565(2) 0.2989(3) 0.1070(10) Uani 1 1 d . . . . .
H45A H 1.0251 0.0562 0.3441 0.128 Uiso 1 1 calc R . . . .
H45B H 0.8887 0.0149 0.3235 0.128 Uiso 1 1 calc R . . . .
C46 C 0.7981(3) 0.6939(2) 0.53553(18) 0.0959(9) Uani 1 1 d . . . . .
H46A H 0.7628 0.7519 0.5639 0.144 Uiso 1 1 calc GR . . . .
H46B H 0.8806 0.6832 0.5713 0.144 Uiso 1 1 calc GR . . . .
H46C H 0.7500 0.6311 0.5352 0.144 Uiso 1 1 calc GR . . . .
C47 C 0.6855(3) 0.6689(3) 0.0642(2) 0.0909(9) Uani 1 1 d . . . . .
H47 H 0.6119 0.7045 0.0450 0.109 Uiso 1 1 calc R . . . .
C48 C 0.1714(2) -0.2263(3) 0.3661(2) 0.0998(10) Uani 1 1 d . . . . .
HN H 0.1227 -0.2820 0.3821 0.150 Uiso 1 1 calc GR . . . .
HO H 0.1830 -0.2403 0.3035 0.150 Uiso 1 1 calc GR . . . .
HP H 0.1299 -0.1603 0.3681 0.150 Uiso 1 1 calc GR . . . .
C49 C 0.4519(4) 0.4737(2) 0.2248(3) 0.1124(11) Uani 1 1 d . . . . .
HQ H 0.4808 0.5463 0.2365 0.135 Uiso 1 1 calc R . . . .
HR H 0.3703 0.4742 0.1831 0.135 Uiso 1 1 calc R . . . .
C50 C 0.3604(3) -0.3230(2) 0.4334(3) 0.1087(11) Uani 1 1 d . . . . .
HS H 0.3141 -0.3785 0.4524 0.163 Uiso 1 1 calc GR . . . .
HT H 0.4403 -0.3177 0.4759 0.163 Uiso 1 1 calc GR . . . .
HU H 0.3689 -0.3386 0.3702 0.163 Uiso 1 1 calc GR . . . .
C51 C 0.9577(3) 0.0093(2) 0.2078(3) 0.1086(10) Uani 1 1 d . . . . .
H51A H 0.9866 -0.0625 0.2174 0.130 Uiso 1 1 calc R . . . .
H51B H 0.8771 0.0059 0.1646 0.130 Uiso 1 1 calc R . . . .
C52 C 0.4439(3) 0.4304(2) 0.3134(3) 0.1123(11) Uani 1 1 d . . . . .
HV H 0.3888 0.4725 0.3416 0.135 Uiso 1 1 calc R . . . .
HW H 0.5244 0.4325 0.3569 0.135 Uiso 1 1 calc R . . . .
C53 C 0.8650(3) 0.8213(2) 0.4323(3) 0.1077(10) Uani 1 1 d . . . . .
H53A H 0.8206 0.8781 0.4539 0.162 Uiso 1 1 calc GR . . . .
H53B H 0.8696 0.8324 0.3683 0.162 Uiso 1 1 calc GR . . . .
H53C H 0.9464 0.8192 0.4723 0.162 Uiso 1 1 calc GR . . . .
C54 C 0.6738(3) 0.7187(3) 0.3705(2) 0.1088(11) Uani 1 1 d . . . . .
H54A H 0.6276 0.7761 0.3889 0.163 Uiso 1 1 calc GR . . . .
H54B H 0.6324 0.6531 0.3739 0.163 Uiso 1 1 calc GR . . . .
H54C H 0.6812 0.7273 0.3068 0.163 Uiso 1 1 calc GR . . . .


_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
O2 C24 1.470(2) . ?
O2 C25 1.331(3) . ?
O5 C26 1.334(3) . ?
O5 C32 1.477(2) . ?
C3 C6 1.403(3) . ?
C3 C7 1.404(3) . ?
C3 C16 1.479(3) . ?
C4 C5 1.400(3) . ?
C4 C55 1.395(3) . ?
C4 C35 1.499(3) . ?
C5 C11 1.401(3) . ?
C5 C18 1.481(3) . ?
C6 C8 1.387(3) . ?
C6 C12 1.489(3) . ?
C7 C10 1.397(3) . ?
C7 C34 1.506(3) . ?
C8 C13 1.361(3) . ?
O7 C10 1.363(3) . ?
O7 C51 1.434(3) . ?
C10 C13 1.382(3) . ?
C11 C28 1.487(3) . ?
C11 C30 1.391(3) . ?
C12 O6 1.222(2) . ?
C12 C15 1.491(3) . ?
C15 C31 1.381(3) . ?
C15 C38 1.391(3) . ?
C16 C22 1.314(3) . ?
C17 C18 1.308(3) . ?
C17 C25 1.480(3) . ?
O8 C55 1.368(3) . ?
O8 C49 1.445(3) . ?
C20 C27 1.383(3) . ?
C20 C28 1.494(3) . ?
C20 C37 1.381(3) . ?
O1 C25 1.198(2) . ?
C22 C26 1.473(3) . ?
C55 C33 1.375(3) . ?
C24 C43 1.503(3) . ?
C24 C48 1.511(3) . ?
C24 C50 1.500(3) . ?
C26 O4 1.202(3) . ?
C27 C39 1.386(3) . ?
C28 O3 1.219(2) . ?
C30 C33 1.369(3) . ?
C31 C41 1.389(3) . ?
C32 C46 1.496(3) . ?
C32 C53 1.504(4) . ?
C32 C54 1.501(3) . ?
C34 C45 1.503(3) . ?
C35 C52 1.521(4) . ?
C37 C42 1.372(3) . ?
C38 C40 1.369(3) . ?
C39 C44 1.367(4) . ?
C40 C47 1.362(4) . ?
C41 C47 1.378(4) . ?
C42 C44 1.373(4) . ?
C45 C51 1.466(4) . ?
C49 C52 1.443(4) . ?

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
C25 O2 C24 121.67(16) . . ?
C26 O5 C32 122.24(16) . . ?
C6 C3 C7 120.24(18) . . ?
C6 C3 C16 121.44(18) . . ?
C7 C3 C16 118.29(18) . . ?
C5 C4 C35 121.34(19) . . ?
C55 C4 C5 118.7(2) . . ?
C55 C4 C35 119.9(2) . . ?
C4 C5 C11 120.45(19) . . ?
C4 C5 C18 118.00(17) . . ?
C11 C5 C18 121.53(19) . . ?
C3 C6 C12 124.24(17) . . ?
C8 C6 C3 118.97(19) . . ?
C8 C6 C12 116.77(18) . . ?
C3 C7 C34 121.76(19) . . ?
C10 C7 C3 118.40(19) . . ?
C10 C7 C34 119.78(19) . . ?
C13 C8 C6 121.3(2) . . ?
C10 O7 C51 116.4(2) . . ?
O7 C10 C7 122.9(2) . . ?
O7 C10 C13 116.2(2) . . ?
C13 C10 C7 120.9(2) . . ?
C5 C11 C28 124.82(19) . . ?
C30 C11 C5 118.5(2) . . ?
C30 C11 C28 116.6(2) . . ?
C6 C12 C15 120.26(17) . . ?
O6 C12 C6 119.84(18) . . ?
O6 C12 C15 119.7(2) . . ?
C8 C13 C10 120.1(2) . . ?
C31 C15 C12 121.2(2) . . ?
C31 C15 C38 119.6(2) . . ?
C38 C15 C12 119.21(19) . . ?
C22 C16 C3 126.26(19) . . ?
C18 C17 C25 120.90(19) . . ?
C17 C18 C5 126.78(19) . . ?
C55 O8 C49 116.3(2) . . ?
C27 C20 C28 121.7(2) . . ?
C37 C20 C27 118.9(2) . . ?
C37 C20 C28 119.4(2) . . ?
C16 C22 C26 121.4(2) . . ?
O8 C55 C4 122.8(2) . . ?
O8 C55 C33 116.3(2) . . ?
C33 C55 C4 120.9(2) . . ?
O2 C24 C43 111.01(19) . . ?
O2 C24 C48 108.35(19) . . ?
O2 C24 C50 102.71(17) . . ?
C43 C24 C48 112.9(2) . . ?
C50 C24 C43 111.5(2) . . ?
C50 C24 C48 109.9(2) . . ?
O2 C25 C17 110.63(18) . . ?
O1 C25 O2 125.3(2) . . ?
O1 C25 C17 124.1(2) . . ?
O5 C26 C22 110.43(18) . . ?
O4 C26 O5 125.1(2) . . ?
O4 C26 C22 124.5(2) . . ?
C20 C27 C39 119.8(2) . . ?
C11 C28 C20 120.61(18) . . ?
O3 C28 C11 119.7(2) . . ?
O3 C28 C20 119.5(2) . . ?
C33 C30 C11 121.4(2) . . ?
C15 C31 C41 119.4(2) . . ?
O5 C32 C46 110.26(19) . . ?
O5 C32 C53 102.61(17) . . ?
O5 C32 C54 108.68(19) . . ?
C46 C32 C53 111.3(2) . . ?
C46 C32 C54 113.3(2) . . ?
C54 C32 C53 110.1(2) . . ?
C30 C33 C55 119.9(2) . . ?
C45 C34 C7 112.1(2) . . ?
C4 C35 C52 111.6(2) . . ?
C42 C37 C20 121.3(2) . . ?
C40 C38 C15 120.3(2) . . ?
C44 C39 C27 120.3(2) . . ?
C47 C40 C38 120.2(3) . . ?
C47 C41 C31 120.0(3) . . ?
C37 C42 C44 119.4(3) . . ?
C39 C44 C42 120.4(2) . . ?
C51 C45 C34 110.2(3) . . ?
C40 C47 C41 120.5(2) . . ?
C52 C49 O8 113.8(3) . . ?
O7 C51 C45 113.9(3) . . ?
C49 C52 C35 109.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
