# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_b180412a_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1867117'
loop_
_audit_author_name
_audit_author_address
QWEQWE
; Soochow University
China
;
_audit_update_record             
;
2018-09-11 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H22 O3'
_chemical_formula_sum            'C25 H22 O3'
_chemical_formula_weight         370.43
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   16.207(11)
_cell_length_b                   7.147(5)
_cell_length_c                   18.155(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.83(3)
_cell_angle_gamma                90.00
_cell_volume                     1978(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1743 before and 0.1181 after correction.
The Ratio of minimum to maximum transmission is 0.4199.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38641
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3542
_reflns_number_total             4538
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)²+0.5610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1760
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Ternary CH refined with riding coordinates:
 C6(H6), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.79479(9) 0.56009(18) 0.85924(7) 0.0342(3) Uani 1 d . . .
O2 O 0.78428(11) 0.3618(2) 0.76143(9) 0.0464(4) Uani 1 d . . .
O3 O 0.79966(9) 0.97984(19) 0.88603(8) 0.0363(3) Uani 1 d . . .
C1 C 0.64375(18) 0.5109(4) 0.48918(14) 0.0551(6) Uani 1 d . . .
H1 H 0.6273 0.4742 0.4370 0.066 Uiso 1 calc . . R
C2 C 0.60714(19) 0.4259(4) 0.53893(15) 0.0609(7) Uani 1 d . . .
H2 H 0.5655 0.3321 0.5201 0.073 Uiso 1 calc . . R
C3 C 0.63155(15) 0.4784(3) 0.61568(13) 0.0446(5) Uani 1 d . . .
H3 H 0.6061 0.4202 0.6485 0.054 Uiso 1 calc . . R
C4 C 0.69386(11) 0.6177(2) 0.64553(10) 0.0275(4) Uani 1 d . . .
C5 C 0.72171(11) 0.6663(2) 0.73044(10) 0.0246(4) Uani 1 d . . .
C6 C 0.74565(11) 0.8679(2) 0.75592(10) 0.0255(4) Uani 1 d . . .
H6 H 0.7389 0.9549 0.7125 0.031 Uiso 1 calc . . R
C7 C 0.81776(12) 0.9201(2) 0.83085(10) 0.0264(4) Uani 1 d . . .
C8 C 0.91033(12) 0.9047(2) 0.83397(10) 0.0271(4) Uani 1 d . . .
C9 C 0.97548(13) 0.9853(3) 0.89687(11) 0.0348(4) Uani 1 d . . .
H9 H 0.9600 1.0499 0.9347 0.042 Uiso 1 calc . . R
C10 C 1.06298(13) 0.9709(3) 0.90389(12) 0.0412(5) Uani 1 d . . .
H10 H 1.1060 1.0247 0.9464 0.049 Uiso 1 calc . . R
C11 C 1.08628(13) 0.8766(3) 0.84779(13) 0.0419(5) Uani 1 d . . .
H11 H 1.1450 0.8668 0.8524 0.050 Uiso 1 calc . . R
C12 C 0.8802(2) 0.5143(4) 0.99258(14) 0.0686(8) Uani 1 d . . .
H12A H 0.9090 0.6308 0.9909 0.103 Uiso 1 calc . . GR
H12B H 0.9203 0.4317 1.0293 0.103 Uiso 1 calc . . GR
H12C H 0.8303 0.5365 1.0085 0.103 Uiso 1 calc . . GR
C13 C 0.85118(15) 0.4285(3) 0.91468(13) 0.0460(6) Uani 1 d . . .
H13A H 0.9015 0.3980 0.8996 0.055 Uiso 1 calc . . R
H13B H 0.8193 0.3139 0.9152 0.055 Uiso 1 calc . . R
C14 C 0.76942(11) 0.5119(2) 0.78372(11) 0.0279(4) Uani 1 d . . .
C15 C 0.66150(11) 0.7938(2) 0.75971(10) 0.0253(4) Uani 1 d . . .
H15 H 0.6631 0.7648 0.8129 0.030 Uiso 1 calc . . R
C16 C 1.02235(14) 0.7967(3) 0.78464(13) 0.0426(5) Uani 1 d . . .
H16 H 1.0381 0.7335 0.7467 0.051 Uiso 1 calc . . R
C17 C 0.93487(13) 0.8106(3) 0.77778(12) 0.0365(5) Uani 1 d . . .
H17 H 0.8922 0.7563 0.7352 0.044 Uiso 1 calc . . R
C18 C 0.57320(11) 0.8493(2) 0.70587(10) 0.0266(4) Uani 1 d . . .
C19 C 0.55891(13) 0.9658(3) 0.64153(11) 0.0344(4) Uani 1 d . . .
H19 H 0.6064 1.0151 0.6304 0.041 Uiso 1 calc . . R
C20 C 0.47409(14) 1.0092(3) 0.59374(12) 0.0424(5) Uani 1 d . . .
H20 H 0.4654 1.0872 0.5507 0.051 Uiso 1 calc . . R
C21 C 0.40321(14) 0.9385(3) 0.60925(12) 0.0421(5) Uani 1 d . . .
H21 H 0.3466 0.9685 0.5770 0.050 Uiso 1 calc . . R
C22 C 0.41606(13) 0.8228(3) 0.67272(13) 0.0403(5) Uani 1 d . . .
H22 H 0.3681 0.7740 0.6834 0.048 Uiso 1 calc . . R
C23 C 0.50015(12) 0.7791(3) 0.72063(12) 0.0330(4) Uani 1 d . . .
H23 H 0.5082 0.7013 0.7636 0.040 Uiso 1 calc . . R
C24 C 0.70438(15) 0.6494(3) 0.51710(12) 0.0423(5) Uani 1 d . . .
H24 H 0.7290 0.7079 0.4838 0.051 Uiso 1 calc . . R
C25 C 0.72923(12) 0.7030(3) 0.59472(11) 0.0327(4) Uani 1 d . . .
H25 H 0.7704 0.7979 0.6130 0.039 Uiso 1 calc . . R


_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 C13 1.452(2) . ?
O1 C14 1.336(2) . ?
O2 C14 1.199(2) . ?
O3 C7 1.213(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C1 C24 1.366(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 C5 1.493(3) . ?
C4 C25 1.382(3) . ?
C5 C6 1.523(2) . ?
C5 C14 1.498(3) . ?
C5 C15 1.555(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.509(2) . ?
C6 C15 1.486(2) . ?
C7 C8 1.486(3) . ?
C8 C9 1.390(3) . ?
C8 C17 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.381(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.465(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C18 1.487(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 C23 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 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
C14 O1 C13 116.51(15) . . ?
C2 C1 H1 120.3 . . ?
C24 C1 H1 120.3 . . ?
C24 C1 C2 119.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.61(17) . . ?
C25 C4 C3 117.81(18) . . ?
C25 C4 C5 122.57(16) . . ?
C4 C5 C6 119.35(15) . . ?
C4 C5 C14 113.87(15) . . ?
C4 C5 C15 118.96(15) . . ?
C6 C5 C15 57.73(11) . . ?
C14 C5 C6 118.59(15) . . ?
C14 C5 C15 117.24(15) . . ?
C5 C6 H6 114.1 . . ?
C7 C6 C5 123.21(14) . . ?
C7 C6 H6 114.1 . . ?
C15 C6 C5 62.20(11) . . ?
C15 C6 H6 114.1 . . ?
C15 C6 C7 119.27(15) . . ?
O3 C7 C6 120.08(17) . . ?
O3 C7 C8 121.23(16) . . ?
C8 C7 C6 118.64(15) . . ?
C9 C8 C7 118.44(17) . . ?
C17 C8 C7 123.03(16) . . ?
C17 C8 C9 118.52(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.92(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.87(19) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C16 120.0(2) . . ?
C16 C11 H11 120.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O1 C13 C12 108.58(18) . . ?
O1 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O1 C14 C5 112.59(15) . . ?
O2 C14 O1 123.36(17) . . ?
O2 C14 C5 124.04(18) . . ?
C5 C15 H15 113.7 . . ?
C6 C15 C5 60.06(11) . . ?
C6 C15 H15 113.7 . . ?
C6 C15 C18 124.63(16) . . ?
C18 C15 C5 120.49(15) . . ?
C18 C15 H15 113.7 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C8 C17 H17 119.7 . . ?
C16 C17 C8 120.57(18) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C15 124.17(17) . . ?
C19 C18 C23 117.89(17) . . ?
C23 C18 C15 117.95(17) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.45(19) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.68(19) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.25(19) . . ?
C22 C23 H23 119.4 . . ?
C1 C24 H24 119.9 . . ?
C1 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C4 C25 H25 119.5 . . ?
C24 C25 C4 120.99(19) . . ?
C24 C25 H25 119.5 . . ?

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
O3 C7 C8 C9 -9.3(3) . . . . ?
O3 C7 C8 C17 169.45(18) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C24 C25 C4 0.3(3) . . . . ?
C2 C1 C24 C25 0.4(4) . . . . ?
C2 C3 C4 C5 -177.5(2) . . . . ?
C2 C3 C4 C25 1.0(3) . . . . ?
C3 C4 C5 C6 -146.27(18) . . . . ?
C3 C4 C5 C14 65.6(2) . . . . ?
C3 C4 C5 C15 -79.1(2) . . . . ?
C3 C4 C25 C24 -1.0(3) . . . . ?
C4 C5 C6 C7 -144.04(17) . . . . ?
C4 C5 C6 C15 107.57(17) . . . . ?
C4 C5 C14 O1 178.99(14) . . . . ?
C4 C5 C14 O2 -0.2(3) . . . . ?
C4 C5 C15 C6 -108.25(17) . . . . ?
C4 C5 C15 C18 6.7(2) . . . . ?
C5 C4 C25 C24 177.43(17) . . . . ?
C5 C6 C7 O3 -106.1(2) . . . . ?
C5 C6 C7 C8 76.5(2) . . . . ?
C5 C6 C15 C18 -108.29(19) . . . . ?
C5 C15 C18 C19 -67.3(2) . . . . ?
C5 C15 C18 C23 112.37(19) . . . . ?
C6 C5 C14 O1 30.6(2) . . . . ?
C6 C5 C14 O2 -148.62(18) . . . . ?
C6 C5 C15 C18 114.95(18) . . . . ?
C6 C7 C8 C9 168.02(16) . . . . ?
C6 C7 C8 C17 -13.2(3) . . . . ?
C6 C15 C18 C19 5.5(3) . . . . ?
C6 C15 C18 C23 -174.93(16) . . . . ?
C7 C6 C15 C5 -114.47(17) . . . . ?
C7 C6 C15 C18 137.24(17) . . . . ?
C7 C8 C9 C10 178.22(18) . . . . ?
C7 C8 C17 C16 -178.41(19) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C8 C17 C16 0.3(3) . . . . ?
C9 C10 C11 C16 0.0(3) . . . . ?
C10 C11 C16 C17 -0.2(3) . . . . ?
C11 C16 C17 C8 0.1(3) . . . . ?
C13 O1 C14 O2 6.9(3) . . . . ?
C13 O1 C14 C5 -172.35(16) . . . . ?
C14 O1 C13 C12 173.5(2) . . . . ?
C14 C5 C6 C7 2.6(2) . . . . ?
C14 C5 C6 C15 -105.81(17) . . . . ?
C14 C5 C15 C6 108.15(17) . . . . ?
C14 C5 C15 C18 -136.90(17) . . . . ?
C15 C5 C6 C7 108.39(19) . . . . ?
C15 C5 C14 O1 -35.6(2) . . . . ?
C15 C5 C14 O2 145.16(18) . . . . ?
C15 C6 C7 O3 -31.9(2) . . . . ?
C15 C6 C7 C8 150.73(16) . . . . ?
C15 C18 C19 C20 179.38(18) . . . . ?
C15 C18 C23 C22 -179.31(17) . . . . ?
C17 C8 C9 C10 -0.6(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C24 C1 C2 C3 -0.4(4) . . . . ?
C25 C4 C5 C6 35.4(2) . . . . ?
C25 C4 C5 C14 -112.75(19) . . . . ?
C25 C4 C5 C15 102.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g160314a
_database_code_depnum_ccdc_archive 'CCDC 1867121'
loop_
_audit_author_name
_audit_author_address
asda
;Soochow University
China
;
_audit_update_record             
;
2018-09-11 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H24 O4'
_chemical_formula_sum            'C26 H24 O4'
_chemical_formula_weight         400.45
_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 0.0181 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   11.9937(5)
_cell_length_b                   11.8843(4)
_cell_length_c                   30.2028(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4305.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      72.7670
_cell_measurement_theta_min      3.9830
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10729
_diffrn_reflns_theta_full        73.69
_diffrn_reflns_theta_max         73.69
_diffrn_reflns_theta_min         4.71
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -45.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   75.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000    0.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1224334000
_diffrn_orient_matrix_UB_12      -0.0061062000
_diffrn_orient_matrix_UB_13      0.0152001000
_diffrn_orient_matrix_UB_21      -0.0282362000
_diffrn_orient_matrix_UB_22      0.1021604000
_diffrn_orient_matrix_UB_23      -0.0293126000
_diffrn_orient_matrix_UB_31      -0.0266842000
_diffrn_orient_matrix_UB_32      -0.0795869000
_diffrn_orient_matrix_UB_33      -0.0388685000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2708
_reflns_number_total             4248
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1990
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07994(19) 0.2273(2) 0.31790(8) 0.0742(7) Uani 1 1 d . . .
O2 O 0.1188(2) -0.0139(2) 0.56351(7) 0.0725(6) Uani 1 1 d . . .
O4 O 0.3041(2) 0.35025(15) 0.34053(8) 0.0657(6) Uani 1 1 d . A .
O3 O 0.4766(2) 0.2894(2) 0.35393(10) 0.0815(7) Uani 1 1 d . A .
C19 C 0.4715(2) 0.1235(2) 0.43055(10) 0.0573(7) Uani 1 1 d . . .
H19 H 0.4559 0.1923 0.4438 0.069 Uiso 1 1 calc R . .
C10 C 0.1892(2) 0.1228(2) 0.43922(9) 0.0480(6) Uani 1 1 d . . .
C26 C 0.5263(8) 0.3916(8) 0.2892(3) 0.126(3) Uani 0.585(7) 1 d PD A 1
H26A H 0.5695 0.3268 0.2810 0.190 Uiso 0.585(7) 1 calc PR A 1
H26B H 0.5609 0.4581 0.2775 0.190 Uiso 0.585(7) 1 calc PR A 1
H26C H 0.4524 0.3846 0.2773 0.190 Uiso 0.585(7) 1 calc PR A 1
C14 C 0.1432(3) 0.1409(3) 0.51721(10) 0.0595(7) Uani 1 1 d . . .
H14 H 0.1286 0.1867 0.5415 0.071 Uiso 1 1 calc R . .
C22 C 0.5179(3) -0.0823(2) 0.39261(11) 0.0602(7) Uani 1 1 d . . .
H22 H 0.5331 -0.1519 0.3799 0.072 Uiso 1 1 calc R . .
C15 C 0.1658(2) 0.1885(2) 0.47661(10) 0.0541(7) Uani 1 1 d . . .
H15 H 0.1655 0.2664 0.4739 0.065 Uiso 1 1 calc R . .
C16 C 0.1163(3) -0.1321(3) 0.57017(13) 0.0801(10) Uani 1 1 d . . .
H16A H 0.0645 -0.1656 0.5498 0.120 Uiso 1 1 calc R . .
H16B H 0.0934 -0.1479 0.6000 0.120 Uiso 1 1 calc R . .
H16C H 0.1893 -0.1626 0.5652 0.120 Uiso 1 1 calc R . .
C8 C 0.3038(3) 0.0835(4) 0.26163(12) 0.0870(12) Uani 1 1 d . . .
H8 H 0.3362 0.0466 0.2855 0.104 Uiso 1 1 calc R . .
C25 C 0.5203(4) 0.3997(4) 0.33909(18) 0.1064(15) Uani 1 1 d D . .
H25A H 0.5936 0.4135 0.3515 0.128 Uiso 0.585(7) 1 calc PR A 1
H25B H 0.4708 0.4601 0.3480 0.128 Uiso 0.585(7) 1 calc PR A 1
H25D H 0.4845 0.4206 0.3115 0.128 Uiso 0.415(7) 1 calc PR A 2
H25C H 0.5021 0.4565 0.3610 0.128 Uiso 0.415(7) 1 calc PR A 2
C18 C 0.4134(2) 0.0917(2) 0.39254(9) 0.0444(6) Uani 1 1 d . . .
C11 C 0.1877(2) 0.0063(2) 0.44507(10) 0.0541(7) Uani 1 1 d . . .
H11 H 0.2028 -0.0400 0.4210 0.065 Uiso 1 1 calc R . .
C1 C 0.2214(2) 0.1220(2) 0.35314(9) 0.0477(6) Uani 1 1 d . . .
H1 H 0.2156 0.0399 0.3546 0.057 Uiso 1 1 calc R . .
C21 C 0.5756(3) -0.0482(3) 0.42978(12) 0.0685(9) Uani 1 1 d . . .
H21 H 0.6302 -0.0942 0.4421 0.082 Uiso 1 1 calc R . .
C13 C 0.1422(2) 0.0245(3) 0.52201(9) 0.0544(7) Uani 1 1 d . . .
C23 C 0.4373(2) -0.0128(2) 0.37401(9) 0.0494(6) Uani 1 1 d . . .
H23 H 0.3988 -0.0364 0.3489 0.059 Uiso 1 1 calc R . .
C17 C 0.3281(2) 0.1697(2) 0.37347(9) 0.0456(6) Uani 1 1 d . A .
C20 C 0.5513(3) 0.0549(3) 0.44854(12) 0.0676(8) Uani 1 1 d . . .
H20 H 0.5896 0.0780 0.4737 0.081 Uiso 1 1 calc R . .
C9 C 0.2125(2) 0.1793(2) 0.39674(9) 0.0487(6) Uani 1 1 d . . .
H9 H 0.1800 0.2548 0.3948 0.058 Uiso 1 1 calc R . .
C7 C 0.3459(4) 0.0665(4) 0.21955(13) 0.0968(14) Uani 1 1 d . . .
H7 H 0.4049 0.0168 0.2153 0.116 Uiso 1 1 calc R . .
C12 C 0.1644(2) -0.0423(2) 0.48566(10) 0.0562(7) Uani 1 1 d . . .
H12 H 0.1637 -0.1203 0.4885 0.067 Uiso 1 1 calc R . .
C6 C 0.3022(4) 0.1213(4) 0.18474(13) 0.0991(14) Uani 1 1 d . . .
H6 H 0.3308 0.1098 0.1565 0.119 Uiso 1 1 calc R . .
C3 C 0.2146(2) 0.1542(2) 0.26881(10) 0.0561(7) Uani 1 1 d . . .
C5 C 0.2147(4) 0.1946(5) 0.19110(14) 0.1157(18) Uani 1 1 d . . .
H5 H 0.1856 0.2341 0.1672 0.139 Uiso 1 1 calc R . .
C2 C 0.1652(2) 0.1737(2) 0.31331(10) 0.0538(7) Uani 1 1 d . . .
C24 C 0.3668(3) 0.2784(2) 0.35392(9) 0.0518(6) Uani 1 1 d . . .
C4 C 0.1700(3) 0.2099(4) 0.23274(12) 0.0856(11) Uani 1 1 d . . .
H4 H 0.1095 0.2580 0.2366 0.103 Uiso 1 1 calc R . .
C26A C 0.6386(10) 0.3971(12) 0.3327(5) 0.126(3) Uani 0.415(7) 1 d PD A 2
H26D H 0.6575 0.3366 0.3131 0.190 Uiso 0.415(7) 1 calc PR A 2
H26E H 0.6748 0.3858 0.3607 0.190 Uiso 0.415(7) 1 calc PR A 2
H26F H 0.6627 0.4672 0.3202 0.190 Uiso 0.415(7) 1 calc PR A 2


_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 C2 1.213(3) . ?
O2 C16 1.419(4) . ?
O2 C13 1.363(4) . ?
O4 C24 1.208(3) . ?
O3 C25 1.482(4) . ?
O3 C24 1.322(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.395(4) . ?
C19 C20 1.369(4) . ?
C10 C15 1.401(4) . ?
C10 C11 1.396(4) . ?
C10 C9 1.475(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.512(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C14 C13 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(5) . ?
C22 C23 1.390(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.383(5) . ?
C8 C3 1.377(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25D 0.9700 . ?
C25 H25C 0.9700 . ?
C25 C26A 1.431(12) . ?
C18 C23 1.392(3) . ?
C18 C17 1.496(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C1 H1 0.9800 . ?
C1 C17 1.528(4) . ?
C1 C9 1.486(4) . ?
C1 C2 1.509(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(5) . ?
C13 C12 1.381(4) . ?
C23 H23 0.9300 . ?
C17 C9 1.558(4) . ?
C17 C24 1.494(4) . ?
C20 H20 0.9300 . ?
C9 H9 0.9800 . ?
C7 H7 0.9300 . ?
C7 C6 1.344(6) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.377(7) . ?
C3 C2 1.487(4) . ?
C3 C4 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(6) . ?
C4 H4 0.9300 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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 O2 C16 117.8(3) . . ?
C24 O3 C25 116.1(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 120.9(3) . . ?
C15 C10 C9 119.0(2) . . ?
C11 C10 C15 116.6(3) . . ?
C11 C10 C9 124.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C3 C8 C7 121.2(3) . . ?
O3 C25 C26 105.2(5) . . ?
O3 C25 H25A 110.7 . . ?
O3 C25 H25B 110.7 . . ?
O3 C25 H25D 109.2 . . ?
O3 C25 H25C 109.2 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C26 C25 H25D 35.0 . . ?
C26 C25 H25C 137.3 . . ?
H25A C25 H25B 108.8 . . ?
H25A C25 H25D 133.7 . . ?
H25A C25 H25C 79.8 . . ?
H25B C25 H25D 77.2 . . ?
H25B C25 H25C 32.6 . . ?
H25D C25 H25C 107.9 . . ?
C26A C25 O3 111.9(7) . . ?
C26A C25 C26 79.5(7) . . ?
C26A C25 H25A 32.6 . . ?
C26A C25 H25B 131.3 . . ?
C26A C25 H25D 109.2 . . ?
C26A C25 H25C 109.2 . . ?
C19 C18 C17 119.3(2) . . ?
C23 C18 C19 118.1(2) . . ?
C23 C18 C17 122.6(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C17 C1 H1 114.2 . . ?
C9 C1 H1 114.2 . . ?
C9 C1 C17 62.22(17) . . ?
C9 C1 C2 119.2(2) . . ?
C2 C1 H1 114.2 . . ?
C2 C1 C17 122.9(2) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
O2 C13 C14 115.5(3) . . ?
O2 C13 C12 125.3(3) . . ?
C12 C13 C14 119.2(3) . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C18 C17 C1 119.9(2) . . ?
C18 C17 C9 118.7(2) . . ?
C1 C17 C9 57.57(17) . . ?
C24 C17 C18 118.4(2) . . ?
C24 C17 C1 115.0(2) . . ?
C24 C17 C9 113.0(2) . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C10 C9 C1 125.1(2) . . ?
C10 C9 C17 121.9(2) . . ?
C10 C9 H9 113.2 . . ?
C1 C9 C17 60.21(17) . . ?
C1 C9 H9 113.2 . . ?
C17 C9 H9 113.2 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C8 C3 C2 123.1(3) . . ?
C8 C3 C4 118.0(3) . . ?
C4 C3 C2 118.9(3) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
O1 C2 C1 119.9(3) . . ?
O1 C2 C3 121.4(3) . . ?
C3 C2 C1 118.6(2) . . ?
O4 C24 O3 123.4(3) . . ?
O4 C24 C17 123.4(3) . . ?
O3 C24 C17 113.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
O2 C13 C12 C11 -179.7(3) . . . . ?
C19 C18 C23 C22 -1.0(4) . . . . ?
C19 C18 C17 C1 -143.2(3) . . . . ?
C19 C18 C17 C9 -76.2(3) . . . . ?
C19 C18 C17 C24 67.2(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C14 C13 C12 C11 0.3(4) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
C15 C10 C9 C1 -170.0(2) . . . . ?
C15 C10 C9 C17 116.1(3) . . . . ?
C15 C14 C13 O2 -179.9(3) . . . . ?
C15 C14 C13 C12 0.2(5) . . . . ?
C16 O2 C13 C14 179.8(3) . . . . ?
C16 O2 C13 C12 -0.3(4) . . . . ?
C8 C7 C6 C5 -0.1(8) . . . . ?
C8 C3 C2 O1 -172.4(3) . . . . ?
C8 C3 C2 C1 5.7(5) . . . . ?
C8 C3 C4 C5 -0.2(6) . . . . ?
C25 O3 C24 O4 3.9(5) . . . . ?
C25 O3 C24 C17 -174.2(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C17 C9 C10 6.2(3) . . . . ?
C18 C17 C9 C1 -108.9(2) . . . . ?
C18 C17 C24 O4 -174.7(3) . . . . ?
C18 C17 C24 O3 3.4(4) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
C11 C10 C9 C1 9.4(4) . . . . ?
C11 C10 C9 C17 -64.5(4) . . . . ?
C1 C17 C9 C10 115.2(3) . . . . ?
C1 C17 C24 O4 34.3(4) . . . . ?
C1 C17 C24 O3 -147.6(3) . . . . ?
C21 C22 C23 C18 0.0(5) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C23 C18 C17 C1 36.4(4) . . . . ?
C23 C18 C17 C9 103.4(3) . . . . ?
C23 C18 C17 C24 -113.2(3) . . . . ?
C17 C18 C23 C22 179.5(3) . . . . ?
C17 C1 C9 C10 -109.9(3) . . . . ?
C17 C1 C2 O1 -105.5(3) . . . . ?
C17 C1 C2 C3 76.4(3) . . . . ?
C20 C19 C18 C23 1.3(4) . . . . ?
C20 C19 C18 C17 -179.1(3) . . . . ?
C9 C10 C15 C14 180.0(3) . . . . ?
C9 C10 C11 C12 -179.5(3) . . . . ?
C9 C1 C17 C18 107.0(3) . . . . ?
C9 C1 C17 C24 -102.5(2) . . . . ?
C9 C1 C2 O1 -31.4(4) . . . . ?
C9 C1 C2 C3 150.5(2) . . . . ?
C9 C17 C24 O4 -29.3(4) . . . . ?
C9 C17 C24 O3 148.8(3) . . . . ?
C7 C8 C3 C2 179.0(4) . . . . ?
C7 C8 C3 C4 -1.5(6) . . . . ?
C7 C6 C5 C4 -1.7(9) . . . . ?
C6 C5 C4 C3 1.8(8) . . . . ?
C3 C8 C7 C6 1.7(8) . . . . ?
C2 C1 C17 C18 -144.6(3) . . . . ?
C2 C1 C17 C9 108.4(3) . . . . ?
C2 C1 C17 C24 6.0(3) . . . . ?
C2 C1 C9 C10 135.9(3) . . . . ?
C2 C1 C9 C17 -114.1(3) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C24 O3 C25 C26 -85.1(6) . . . . ?
C24 O3 C25 C26A -169.7(8) . . . . ?
C24 C17 C9 C10 -139.0(2) . . . . ?
C24 C17 C9 C1 105.8(2) . . . . ?
C4 C3 C2 O1 8.1(5) . . . . ?
C4 C3 C2 C1 -173.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b160923a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1867120'
loop_
_audit_author_name
_audit_author_address
ASAS
;Soochow University
China
;
_audit_update_record             
;
2018-09-11 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H24 O3'
_chemical_formula_sum            'C29 H24 O3'
_chemical_formula_weight         420.48
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.8923(12)
_cell_length_b                   10.3082(14)
_cell_length_c                   14.777(2)
_cell_angle_alpha                102.912(4)
_cell_angle_beta                 98.480(4)
_cell_angle_gamma                104.031(4)
_cell_volume                     1110.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.72
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22393
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_number_gt                3509
_reflns_number_total             4870
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0993P)²+0.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.42144(19) 0.06729(15) 0.26650(11) 0.0311(4) Uani 1 d . . .
O2 O 0.4163(2) 0.14477(15) 0.07354(10) 0.0320(4) Uani 1 d . . .
O3 O 0.2147(2) 0.23457(16) 0.13838(11) 0.0330(4) Uani 1 d . . .
C1 C 0.6340(3) 0.2782(2) 0.27763(14) 0.0227(4) Uani 1 d . . .
H1 H 0.7628 0.3243 0.2970 0.027 Uiso 1 calc . . R
C2 C 0.5143(3) 0.3649(2) 0.31144(13) 0.0220(4) Uani 1 d . . .
H2 H 0.4023 0.3099 0.3217 0.026 Uiso 1 calc . . R
C3 C 0.5282(3) 0.3344(2) 0.20869(13) 0.0225(4) Uani 1 d . . .
C4 C 0.5777(3) 0.1273(2) 0.27315(13) 0.0228(4) Uani 1 d . . .
C5 C 0.7179(3) 0.0542(2) 0.27791(13) 0.0221(4) Uani 1 d . . .
C6 C 0.8806(3) 0.1014(2) 0.25323(14) 0.0257(5) Uani 1 d . . .
H6 H 0.9060 0.1838 0.2353 0.031 Uiso 1 calc . . R
C7 C 1.0044(3) 0.0282(2) 0.25488(15) 0.0301(5) Uani 1 d . . .
H7 H 1.1117 0.0597 0.2369 0.036 Uiso 1 calc . . R
C8 C 0.9685(3) -0.0929(2) 0.28354(15) 0.0329(5) Uani 1 d . . .
H8 H 1.0526 -0.1423 0.2853 0.040 Uiso 1 calc . . R
C9 C 0.8084(3) -0.1409(2) 0.30954(17) 0.0355(5) Uani 1 d . . .
H9 H 0.7859 -0.2216 0.3296 0.043 Uiso 1 calc . . R
C10 C 0.6821(3) -0.0691(2) 0.30573(15) 0.0294(5) Uani 1 d . . .
H10 H 0.5732 -0.1026 0.3217 0.035 Uiso 1 calc . . R
C11 C 0.5874(3) 0.5041(2) 0.38123(13) 0.0230(4) Uani 1 d . . .
C12 C 0.7561(3) 0.5466(2) 0.43673(14) 0.0279(5) Uani 1 d . . .
H12 H 0.8300 0.4890 0.4282 0.034 Uiso 1 calc . . R
C13 C 0.8207(3) 0.6753(2) 0.50653(15) 0.0330(5) Uani 1 d . . .
H13 H 0.9368 0.7023 0.5424 0.040 Uiso 1 calc . . R
C14 C 0.7140(3) 0.7599(2) 0.52146(15) 0.0320(5) Uani 1 d . . .
H14 H 0.7576 0.8446 0.5676 0.038 Uiso 1 calc . . R
C15 C 0.5373(3) 0.7202(2) 0.46753(14) 0.0273(5) Uani 1 d . . .
C16 C 0.4215(3) 0.8046(2) 0.48407(16) 0.0339(5) Uani 1 d . . .
H16 H 0.4628 0.8883 0.5312 0.041 Uiso 1 calc . . R
C17 C 0.2515(3) 0.7657(3) 0.43246(17) 0.0383(6) Uani 1 d . . .
H17 H 0.1770 0.8219 0.4449 0.046 Uiso 1 calc . . R
C18 C 0.1881(3) 0.6397(3) 0.35988(17) 0.0355(5) Uani 1 d . . .
H18 H 0.0722 0.6137 0.3240 0.043 Uiso 1 calc . . R
C19 C 0.2955(3) 0.5556(2) 0.34198(15) 0.0283(5) Uani 1 d . . .
H19 H 0.2515 0.4729 0.2939 0.034 Uiso 1 calc . . R
C20 C 0.4732(3) 0.5918(2) 0.39525(13) 0.0224(4) Uani 1 d . . .
C21 C 0.6265(3) 0.4421(2) 0.16656(14) 0.0272(5) Uani 1 d . . .
C22 C 0.5441(4) 0.5385(2) 0.14224(16) 0.0387(6) Uani 1 d . . .
H22 H 0.4334 0.5400 0.1563 0.046 Uiso 1 calc . . R
C23 C 0.6277(4) 0.6324(3) 0.09699(19) 0.0531(8) Uani 1 d . . .
H23 H 0.5715 0.6955 0.0797 0.064 Uiso 1 calc . . R
C24 C 0.7925(4) 0.6327(3) 0.07756(18) 0.0544(8) Uani 1 d . . .
H24 H 0.8482 0.6965 0.0478 0.065 Uiso 1 calc . . R
C25 C 0.8748(4) 0.5392(3) 0.10185(19) 0.0522(8) Uani 1 d . . .
H25 H 0.9867 0.5399 0.0890 0.063 Uiso 1 calc . . R
C26 C 0.7917(3) 0.4436(3) 0.14562(16) 0.0375(6) Uani 1 d . . .
H26 H 0.8479 0.3796 0.1611 0.045 Uiso 1 calc . . R
C27 C 0.3661(3) 0.2327(2) 0.13839(13) 0.0233(4) Uani 1 d . . .
C28 C 0.2755(3) 0.0390(3) 0.00046(17) 0.0416(6) Uani 1 d . . .
H28A H 0.3178 0.0197 -0.0581 0.050 Uiso 1 calc . . R
H28B H 0.1729 0.0737 -0.0115 0.050 Uiso 1 calc . . R
C29 C 0.2207(4) -0.0911(3) 0.0295(2) 0.0482(7) Uani 1 d . . .
H29A H 0.3219 -0.1260 0.0407 0.072 Uiso 1 calc . . GR
H29B H 0.1287 -0.1589 -0.0201 0.072 Uiso 1 calc . . GR
H29C H 0.1761 -0.0725 0.0866 0.072 Uiso 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
O1 C4 1.217(2) . ?
O2 C27 1.340(2) . ?
O2 C28 1.456(3) . ?
O3 C27 1.199(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.513(3) . ?
C1 C3 1.523(3) . ?
C1 C4 1.494(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.506(3) . ?
C2 C11 1.490(3) . ?
C3 C21 1.502(3) . ?
C3 C27 1.512(3) . ?
C4 C5 1.485(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.399(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(3) . ?
C11 C20 1.428(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.413(3) . ?
C15 C16 1.417(3) . ?
C15 C20 1.426(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.419(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.483(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
C27 O2 C28 117.39(18) . . ?
C2 C1 H1 115.9 . . ?
C2 C1 C3 59.49(13) . . ?
C3 C1 H1 115.9 . . ?
C4 C1 H1 115.9 . . ?
C4 C1 C2 117.75(17) . . ?
C4 C1 C3 119.94(17) . . ?
C1 C2 H2 113.3 . . ?
C3 C2 C1 60.56(13) . . ?
C3 C2 H2 113.3 . . ?
C11 C2 C1 121.90(17) . . ?
C11 C2 H2 113.3 . . ?
C11 C2 C3 124.66(17) . . ?
C2 C3 C1 59.95(12) . . ?
C2 C3 C27 116.01(17) . . ?
C21 C3 C1 119.28(17) . . ?
C21 C3 C2 122.87(17) . . ?
C21 C3 C27 112.10(16) . . ?
C27 C3 C1 117.51(17) . . ?
O1 C4 C1 120.55(18) . . ?
O1 C4 C5 121.44(18) . . ?
C5 C4 C1 118.01(17) . . ?
C6 C5 C4 122.52(18) . . ?
C6 C5 C10 119.02(19) . . ?
C10 C5 C4 118.43(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C2 122.06(18) . . ?
C12 C11 C20 119.06(18) . . ?
C20 C11 C2 118.73(17) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.6(2) . . ?
C14 C15 C20 119.38(19) . . ?
C16 C15 C20 119.1(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C11 119.05(18) . . ?
C19 C20 C11 122.99(18) . . ?
C19 C20 C15 117.94(18) . . ?
C22 C21 C3 119.1(2) . . ?
C26 C21 C3 122.1(2) . . ?
C26 C21 C22 118.7(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.9(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O2 C27 C3 110.32(17) . . ?
O3 C27 O2 124.91(19) . . ?
O3 C27 C3 124.70(18) . . ?
O2 C28 H28A 109.4 . . ?
O2 C28 H28B 109.4 . . ?
O2 C28 C29 111.3(2) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
