# Electronic Supplementary Material (ESI) for ChemComm.
# 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_xiay_0504
_database_code_depnum_ccdc_archive 'CCDC 1890679'
loop_
_audit_author_name
_audit_author_address
'Yu Xia'
;LanZhou University
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H24 O'
_chemical_formula_sum            'C24 H24 O'
_chemical_formula_weight         328.43
_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      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                   7.4217(15)
_cell_length_b                   11.0439(17)
_cell_length_c                   12.509(2)
_cell_angle_alpha                102.076(15)
_cell_angle_beta                 98.045(16)
_cell_angle_gamma                106.355(16)
_cell_volume                     940.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    674
_cell_measurement_temperature    295.08(10)
_cell_measurement_theta_max      21.6390
_cell_measurement_theta_min      3.9020
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      295.08(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   51.50   1.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   95.00   1.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00   93.00   1.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00   72.50   1.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   61.00   1.5000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000    0.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0939297000
_diffrn_orient_matrix_UB_12      -0.0028502000
_diffrn_orient_matrix_UB_13      -0.0015061000
_diffrn_orient_matrix_UB_21      0.0387228000
_diffrn_orient_matrix_UB_22      0.0681364000
_diffrn_orient_matrix_UB_23      0.0256347000
_diffrn_orient_matrix_UB_31      0.0080474000
_diffrn_orient_matrix_UB_32      -0.0126032000
_diffrn_orient_matrix_UB_33      0.0534902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1577
_reflns_number_total             3699
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.029
_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)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1909
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16),
 C17(H17), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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 0.4012(3) 0.50878(17) 0.67867(16) 0.0490(6) Uani 1 d . . .
C1 C 0.2474(4) 0.3878(3) 0.6198(3) 0.0500(8) Uani 1 d . . .
C2 C 0.0667(5) 0.3892(3) 0.6593(3) 0.0654(10) Uani 1 d . . .
H2 H -0.0515 0.3459 0.6103 0.078 Uiso 1 calc . . R
C3 C 0.0728(5) 0.4510(3) 0.7630(3) 0.0714(11) Uani 1 d . . .
H3 H -0.0406 0.4462 0.7880 0.086 Uiso 1 calc . . R
C4 C 0.2563(5) 0.5265(3) 0.8377(3) 0.0604(9) Uani 1 d . . .
C5 C 0.2790(6) 0.5817(4) 0.9541(3) 0.0839(12) Uani 1 d . . .
H5 H 0.1732 0.5638 0.9872 0.101 Uiso 1 calc . . R
C6 C 0.4522(7) 0.6597(4) 1.0174(3) 0.0895(13) Uani 1 d . . .
H6 H 0.4634 0.6946 1.0933 0.107 Uiso 1 calc . . R
C7 C 0.6150(6) 0.6892(3) 0.9710(3) 0.0671(10) Uani 1 d . . .
C8 C 0.7959(8) 0.7719(4) 1.0341(4) 0.0976(15) Uani 1 d . . .
H8 H 0.8096 0.8090 1.1099 0.117 Uiso 1 calc . . R
C9 C 0.9509(7) 0.7986(5) 0.9867(4) 0.1108(17) Uani 1 d . . .
H9 H 1.0691 0.8541 1.0301 0.133 Uiso 1 calc . . R
C10 C 0.9345(5) 0.7433(4) 0.8731(4) 0.0885(13) Uani 1 d . . .
H10 H 1.0417 0.7621 0.8413 0.106 Uiso 1 calc . . R
C11 C 0.7637(5) 0.6629(3) 0.8095(3) 0.0617(9) Uani 1 d . . .
H11 H 0.7548 0.6260 0.7341 0.074 Uiso 1 calc . . R
C12 C 0.5982(5) 0.6338(3) 0.8552(3) 0.0508(8) Uani 1 d . . .
C13 C 0.4157(5) 0.5526(3) 0.7919(2) 0.0474(8) Uani 1 d . . .
C14 C 0.2291(5) 0.3867(3) 0.4973(3) 0.0683(10) Uani 1 d . . .
H14A H 0.1868 0.4580 0.4847 0.102 Uiso 1 calc . . GR
H14B H 0.1372 0.3056 0.4522 0.102 Uiso 1 calc . . GR
H14C H 0.3516 0.3957 0.4774 0.102 Uiso 1 calc . . GR
C15 C 0.3101(4) 0.2732(3) 0.6415(2) 0.0445(7) Uani 1 d . . .
C16 C 0.1779(5) 0.1546(3) 0.6338(3) 0.0646(10) Uani 1 d . . .
H16 H 0.0476 0.1440 0.6155 0.078 Uiso 1 calc . . R
C17 C 0.2344(5) 0.0508(3) 0.6526(3) 0.0672(10) Uani 1 d . . .
H17 H 0.1404 -0.0275 0.6480 0.081 Uiso 1 calc . . R
C18 C 0.4246(4) 0.0582(3) 0.6780(2) 0.0465(8) Uani 1 d . . .
C19 C 0.5565(4) 0.1780(3) 0.6837(3) 0.0531(8) Uani 1 d . . .
H19 H 0.6869 0.1883 0.7008 0.064 Uiso 1 calc . . R
C20 C 0.5013(4) 0.2819(3) 0.6651(3) 0.0542(9) Uani 1 d . . .
H20 H 0.5949 0.3598 0.6686 0.065 Uiso 1 calc . . R
C21 C 0.4853(5) -0.0542(3) 0.7067(3) 0.0570(9) Uani 1 d . . .
C22 C 0.3487(6) -0.1855(3) 0.6370(3) 0.1002(15) Uani 1 d . . .
H22A H 0.2219 -0.1947 0.6504 0.150 Uiso 1 calc . . GR
H22B H 0.3906 -0.2539 0.6571 0.150 Uiso 1 calc . . GR
H22C H 0.3468 -0.1911 0.5592 0.150 Uiso 1 calc . . GR
C23 C 0.4840(6) -0.0449(3) 0.8314(3) 0.0930(13) Uani 1 d . . .
H23A H 0.5700 0.0385 0.8761 0.139 Uiso 1 calc . . GR
H23B H 0.5248 -0.1133 0.8525 0.139 Uiso 1 calc . . GR
H23C H 0.3563 -0.0540 0.8432 0.139 Uiso 1 calc . . GR
C24 C 0.6879(6) -0.0461(4) 0.6889(4) 0.1012(15) Uani 1 d . . .
H24A H 0.6924 -0.0481 0.6122 0.152 Uiso 1 calc . . GR
H24B H 0.7199 -0.1190 0.7066 0.152 Uiso 1 calc . . GR
H24C H 0.7784 0.0339 0.7367 0.152 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 C1 1.457(3) . ?
O1 C13 1.376(3) . ?
C1 C2 1.496(4) . ?
C1 C14 1.517(4) . ?
C1 C15 1.527(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.321(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.449(4) . ?
C4 C5 1.422(5) . ?
C4 C13 1.370(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.352(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(5) . ?
C7 C8 1.404(5) . ?
C7 C12 1.423(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.348(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(4) . ?
C12 C13 1.409(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.373(4) . ?
C15 C20 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 C19 1.387(3) . ?
C18 C21 1.527(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.512(4) . ?
C21 C23 1.543(4) . ?
C21 C24 1.531(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 O1 C1 116.9(2) . . ?
O1 C1 C2 109.5(3) . . ?
O1 C1 C14 104.6(2) . . ?
O1 C1 C15 108.4(2) . . ?
C2 C1 C14 112.1(3) . . ?
C2 C1 C15 111.6(2) . . ?
C14 C1 C15 110.5(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 124.0(4) . . ?
C13 C4 C3 117.7(3) . . ?
C13 C4 C5 118.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 122.7(4) . . ?
C6 C7 C12 119.2(4) . . ?
C8 C7 C12 118.1(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 118.8(3) . . ?
C13 C12 C7 117.9(3) . . ?
C13 C12 C11 123.4(3) . . ?
O1 C13 C12 116.4(3) . . ?
C4 C13 O1 120.9(3) . . ?
C4 C13 C12 122.5(3) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C1 121.3(3) . . ?
C16 C15 C20 116.8(3) . . ?
C20 C15 C1 121.9(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 115.4(3) . . ?
C17 C18 C21 122.1(3) . . ?
C19 C18 C21 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C18 C21 C23 107.5(3) . . ?
C18 C21 C24 112.0(2) . . ?
C22 C21 C18 111.5(3) . . ?
C22 C21 C23 109.1(3) . . ?
C22 C21 C24 108.1(3) . . ?
C24 C21 C23 108.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O1 C1 C2 C3 -31.2(4) . . . . ?
O1 C1 C15 C16 155.7(3) . . . . ?
O1 C1 C15 C20 -27.0(4) . . . . ?
C1 O1 C13 C4 -29.8(4) . . . . ?
C1 O1 C13 C12 155.4(2) . . . . ?
C1 C2 C3 C4 4.4(5) . . . . ?
C1 C15 C16 C17 179.6(3) . . . . ?
C1 C15 C20 C19 -179.5(3) . . . . ?
C2 C1 C15 C16 35.0(4) . . . . ?
C2 C1 C15 C20 -147.7(3) . . . . ?
C2 C3 C4 C5 -171.3(4) . . . . ?
C2 C3 C4 C13 12.8(5) . . . . ?
C3 C4 C5 C6 -174.7(4) . . . . ?
C3 C4 C13 O1 0.2(4) . . . . ?
C3 C4 C13 C12 174.7(3) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C4 C13 O1 -176.0(3) . . . . ?
C5 C4 C13 C12 -1.5(5) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C5 C6 C7 C12 -1.1(6) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C6 C7 C12 C11 -179.3(3) . . . . ?
C6 C7 C12 C13 0.9(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C7 C12 C13 O1 175.2(2) . . . . ?
C7 C12 C13 C4 0.4(4) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
C8 C7 C12 C13 -179.0(3) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C11 C12 C13 O1 -4.7(4) . . . . ?
C11 C12 C13 C4 -179.4(3) . . . . ?
C12 C7 C8 C9 -0.1(6) . . . . ?
C13 O1 C1 C2 43.2(3) . . . . ?
C13 O1 C1 C14 163.4(2) . . . . ?
C13 O1 C1 C15 -78.7(3) . . . . ?
C13 C4 C5 C6 1.3(6) . . . . ?
C14 C1 C2 C3 -146.7(3) . . . . ?
C14 C1 C15 C16 -90.4(3) . . . . ?
C14 C1 C15 C20 87.0(3) . . . . ?
C15 C1 C2 C3 88.8(4) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C15 C20 C19 -2.1(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C21 175.6(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C18 C21 C22 37.3(5) . . . . ?
C17 C18 C21 C23 -82.3(4) . . . . ?
C17 C18 C21 C24 158.7(3) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C19 C18 C21 C22 -147.5(3) . . . . ?
C19 C18 C21 C23 92.9(4) . . . . ?
C19 C18 C21 C24 -26.2(4) . . . . ?
C20 C15 C16 C17 2.1(5) . . . . ?
C21 C18 C19 C20 -175.6(3) . . . . ?


_olex2_date_sample_data_collection 2018-05-04
_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_exp_2320
_database_code_depnum_ccdc_archive 'CCDC 1890681'
loop_
_audit_author_name
_audit_author_address
'Yu Xia'
;LanZhou University
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 O'
_chemical_formula_sum            'C20 H15 O'
_chemical_formula_weight         271.32
_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'

_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                   8.7455(6)
_cell_length_b                   9.5862(9)
_cell_length_c                   9.8123(10)
_cell_angle_alpha                63.150(10)
_cell_angle_beta                 73.885(7)
_cell_angle_gamma                82.681(7)
_cell_volume                     705.10(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      73.8140
_cell_measurement_theta_min      5.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4288
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.008
_diffrn_reflns_theta_min         5.172
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00    1.00    --  -41.14  38.00  30.00   95
  2  ω    -73.00  27.00   1.00    1.00    --  -41.14  77.00 120.00  100
  3  ω    100.00 130.00   1.00    1.00    --   41.14 178.00   0.00   30
  4  ω     90.00 126.00   1.00    1.00    --  107.98  61.00-150.00   36
  5  ω    135.00 170.00   1.00    1.00    --  107.98  61.00-150.00   35
  6  ω    112.00 174.00   1.00    1.00    --  107.98  61.00 -30.00   62
  7  ω     65.00 178.00   1.00    1.00    --  107.98  15.00 -60.00  113
  8  ω     74.00 119.00   1.00    1.00    --  107.98-125.00-180.00   45
  9  ω     41.00  67.00   1.00    1.00    --  107.98-125.00-180.00   26
 10  ω     43.00 134.00   1.00    1.00    --  107.98 -45.00 -90.00   91
 11  ω     66.00 113.00   1.00    1.00    --  107.98 -45.00   0.00   47
 12  ω     59.00 105.00   1.00    1.00    --  107.98 -95.00  30.00   46
 13  ω     34.00 137.00   1.00    1.00    --  107.98 -77.00 150.00  103
 14  ω     29.00 105.00   1.00    1.00    --  107.98 -98.00 -48.00   76
 15  ω   -108.00 -20.00   1.00    1.00    --  -41.14 -38.00-150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0080249000
_diffrn_orient_matrix_UB_12      -0.1697558000
_diffrn_orient_matrix_UB_13      0.0208233000
_diffrn_orient_matrix_UB_21      -0.1821625000
_diffrn_orient_matrix_UB_22      -0.0132825000
_diffrn_orient_matrix_UB_23      0.0642812000
_diffrn_orient_matrix_UB_31      -0.0193281000
_diffrn_orient_matrix_UB_32      0.0587527000
_diffrn_orient_matrix_UB_33      -0.1686472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2743
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.048
_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)+(0.1010P)²+0.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H004 of C004, H003 of C003, H00E of C00E, H00F of C00F,
  H00G of C00G, H00H of C00H, H00I of C00I, H00J of C00J, H007 of C007, H008 of
  C008, H00B of C00B, H00C of C00C
 At 1.5 times of:
  H00K of C00L
2.a Ternary CH refined with riding coordinates:
 C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C003(H003), C004(H004), C007(H007), C008(H008), C00B(H00B), C00C(H00C),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J)
2.d Idealised tetrahedral OH refined as rotating group:
 C00L(H00K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O001 O 0.41935(11) 0.76545(11) 0.62008(10) 0.0256(3) Uani 1 1 d . . . . .
C002 C 0.25397(15) 0.72798(14) 0.31868(15) 0.0219(3) Uani 1 1 d . . . . .
C003 C 0.20512(16) 0.91931(16) 0.06785(15) 0.0253(3) Uani 1 1 d . . . . .
H003 H 0.2064 1.0226 -0.0076 0.030 Uiso 1 1 calc R . . . .
C004 C 0.82941(16) 0.86010(15) 0.40674(16) 0.0248(3) Uani 1 1 d . . . . .
H004 H 0.8890 0.8945 0.3028 0.030 Uiso 1 1 calc R . . . .
C005 C 0.30198(15) 0.68879(15) 0.46598(15) 0.0234(3) Uani 1 1 d . . . . .
C006 C 0.66456(16) 0.83605(15) 0.44511(15) 0.0222(3) Uani 1 1 d . . . . .
C007 C 0.25573(15) 0.88280(15) 0.20243(15) 0.0233(3) Uani 1 1 d . . . . .
H007 H 0.2913 0.9621 0.2157 0.028 Uiso 1 1 calc R . . . .
C008 C 0.90120(16) 0.83221(15) 0.52426(16) 0.0254(3) Uani 1 1 d . . . . .
H008 H 1.0100 0.8494 0.4988 0.030 Uiso 1 1 calc R . . . .
C009 C 0.57804(15) 0.78451(14) 0.59819(15) 0.0209(3) Uani 1 1 d . . . . .
C00A C 0.64563(16) 0.75319(14) 0.72402(15) 0.0212(3) Uani 1 1 d . . . . .
C00B C 0.55728(17) 0.69980(15) 0.88306(16) 0.0249(3) Uani 1 1 d . . . . .
H00B H 0.4481 0.6845 0.9090 0.030 Uiso 1 1 calc R . . . .
C00C C 0.20223(17) 0.61201(16) 0.29270(17) 0.0275(3) Uani 1 1 d . . . . .
H00C H 0.2014 0.5083 0.3671 0.033 Uiso 1 1 calc R . . . .
C00D C 0.81327(16) 0.77770(14) 0.68405(16) 0.0226(3) Uani 1 1 d . . . . .
C00E C 0.39041(15) 0.81477(15) 0.46532(14) 0.0228(3) Uani 1 1 d . . . . .
H00E H 0.3244 0.9094 0.4414 0.027 Uiso 1 1 calc R . . . .
C00F C 0.63178(18) 0.67074(16) 0.99843(16) 0.0284(3) Uani 1 1 d . . . . .
H00F H 0.5729 0.6365 1.1025 0.034 Uiso 1 1 calc R . . . .
C00G C 0.15288(17) 0.80285(17) 0.04558(16) 0.0281(3) Uani 1 1 d . . . . .
H00G H 0.1184 0.8274 -0.0442 0.034 Uiso 1 1 calc R . . . .
C00H C 0.79794(18) 0.69226(15) 0.96083(16) 0.0282(3) Uani 1 1 d . . . . .
H00H H 0.8479 0.6703 1.0406 0.034 Uiso 1 1 calc R . . . .
C00I C 0.88561(17) 0.74530(15) 0.80760(17) 0.0264(3) Uani 1 1 d . . . . .
H00I H 0.9945 0.7603 0.7844 0.032 Uiso 1 1 calc R . . . .
C00J C 0.15233(18) 0.64847(17) 0.15858(17) 0.0312(3) Uani 1 1 d . . . . .
H00J H 0.1182 0.5695 0.1438 0.037 Uiso 1 1 calc R . . . .
C00K C 0.55462(16) 0.85648(17) 0.34393(15) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.5823 0.7860 0.2944 0.032 Uiso 1 1 calc R . . . .
H00D H 0.5562 0.9632 0.2631 0.032 Uiso 1 1 calc R . . . .
C00L C 0.2660(2) 0.55317(18) 0.59372(18) 0.0376(4) Uani 1 1 d . . . . .
H00K H 0.3014 0.5519 0.6634 0.056 Uiso 1 1 calc GR . . . .
H00L H 0.209(2) 0.468(2) 0.597(2) 0.045(5) Uiso 1 1 d . . . . .


_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
O001 C009 1.3672(16) . ?
O001 C00E 1.4587(14) . ?
C002 C005 1.4875(17) . ?
C002 C007 1.4039(18) . ?
C002 C00C 1.3978(18) . ?
C003 H003 0.9300 . ?
C003 C007 1.3892(17) . ?
C003 C00G 1.3815(19) . ?
C004 H004 0.9300 . ?
C004 C006 1.4066(18) . ?
C004 C008 1.3697(18) . ?
C005 C00E 1.5116(17) . ?
C005 C00L 1.332(2) . ?
C006 C009 1.3662(18) . ?
C006 C00K 1.5016(17) . ?
C007 H007 0.9300 . ?
C008 H008 0.9300 . ?
C008 C00D 1.4197(19) . ?
C009 C00A 1.4103(17) . ?
C00A C00B 1.4157(19) . ?
C00A C00D 1.4297(19) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.3645(19) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.3816(19) . ?
C00D C00I 1.4148(17) . ?
C00E H00E 0.9800 . ?
C00E C00K 1.5516(18) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.414(2) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.391(2) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.370(2) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00A 0.9700 . ?
C00K H00D 0.9700 . ?
C00L H00K 0.8200 . ?
C00L H00L 0.99(2) . ?

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
C009 O001 C00E 107.57(9) . . ?
C007 C002 C005 121.32(11) . . ?
C00C C002 C005 121.05(12) . . ?
C00C C002 C007 117.62(12) . . ?
C007 C003 H003 119.8 . . ?
C00G C003 H003 119.8 . . ?
C00G C003 C007 120.30(12) . . ?
C006 C004 H004 120.4 . . ?
C008 C004 H004 120.4 . . ?
C008 C004 C006 119.20(12) . . ?
C002 C005 C00E 116.08(11) . . ?
C00L C005 C002 122.75(12) . . ?
C00L C005 C00E 121.14(12) . . ?
C004 C006 C00K 131.26(12) . . ?
C009 C006 C004 120.06(12) . . ?
C009 C006 C00K 108.67(11) . . ?
C002 C007 H007 119.5 . . ?
C003 C007 C002 121.01(12) . . ?
C003 C007 H007 119.5 . . ?
C004 C008 H008 119.3 . . ?
C004 C008 C00D 121.46(12) . . ?
C00D C008 H008 119.3 . . ?
O001 C009 C00A 122.37(11) . . ?
C006 C009 O001 114.43(11) . . ?
C006 C009 C00A 123.21(12) . . ?
C009 C00A C00B 123.74(12) . . ?
C009 C00A C00D 116.38(12) . . ?
C00B C00A C00D 119.88(12) . . ?
C00A C00B H00B 119.9 . . ?
C00F C00B C00A 120.22(13) . . ?
C00F C00B H00B 119.9 . . ?
C002 C00C H00C 119.4 . . ?
C00J C00C C002 121.28(12) . . ?
C00J C00C H00C 119.4 . . ?
C008 C00D C00A 119.68(12) . . ?
C00I C00D C008 122.37(12) . . ?
C00I C00D C00A 117.95(12) . . ?
O001 C00E C005 110.23(10) . . ?
O001 C00E H00E 108.5 . . ?
O001 C00E C00K 106.89(10) . . ?
C005 C00E H00E 108.5 . . ?
C005 C00E C00K 113.96(11) . . ?
C00K C00E H00E 108.5 . . ?
C00B C00F H00F 119.8 . . ?
C00B C00F C00H 120.48(13) . . ?
C00H C00F H00F 119.8 . . ?
C003 C00G H00G 120.3 . . ?
C003 C00G C00J 119.46(12) . . ?
C00J C00G H00G 120.3 . . ?
C00F C00H H00H 119.8 . . ?
C00I C00H C00F 120.33(12) . . ?
C00I C00H H00H 119.8 . . ?
C00D C00I H00I 119.4 . . ?
C00H C00I C00D 121.13(13) . . ?
C00H C00I H00I 119.4 . . ?
C00C C00J C00G 120.31(12) . . ?
C00C C00J H00J 119.8 . . ?
C00G C00J H00J 119.8 . . ?
C006 C00K C00E 102.28(10) . . ?
C006 C00K H00A 111.3 . . ?
C006 C00K H00D 111.3 . . ?
C00E C00K H00A 111.3 . . ?
C00E C00K H00D 111.3 . . ?
H00A C00K H00D 109.2 . . ?
C005 C00L H00K 109.5 . . ?
C005 C00L H00L 122.7(11) . . ?
H00K C00L H00L 127.8 . . ?

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
O001 C009 C00A C00B 0.0(2) . . . . ?
O001 C009 C00A C00D 179.78(11) . . . . ?
O001 C00E C00K C006 -3.81(13) . . . . ?
C002 C005 C00E O001 175.73(10) . . . . ?
C002 C005 C00E C00K -64.09(15) . . . . ?
C002 C00C C00J C00G 0.1(2) . . . . ?
C003 C00G C00J C00C 0.6(2) . . . . ?
C004 C006 C009 O001 -179.87(11) . . . . ?
C004 C006 C009 C00A 0.1(2) . . . . ?
C004 C006 C00K C00E -177.83(13) . . . . ?
C004 C008 C00D C00A -0.9(2) . . . . ?
C004 C008 C00D C00I 178.76(12) . . . . ?
C005 C002 C007 C003 -177.58(12) . . . . ?
C005 C002 C00C C00J 177.76(12) . . . . ?
C005 C00E C00K C006 -125.84(11) . . . . ?
C006 C004 C008 C00D 0.8(2) . . . . ?
C006 C009 C00A C00B 179.98(11) . . . . ?
C006 C009 C00A C00D -0.22(19) . . . . ?
C007 C002 C005 C00E -14.89(18) . . . . ?
C007 C002 C005 C00L 163.11(15) . . . . ?
C007 C002 C00C C00J -0.9(2) . . . . ?
C007 C003 C00G C00J -0.4(2) . . . . ?
C008 C004 C006 C009 -0.42(19) . . . . ?
C008 C004 C006 C00K 179.89(13) . . . . ?
C008 C00D C00I C00H -179.75(12) . . . . ?
C009 O001 C00E C005 128.26(11) . . . . ?
C009 O001 C00E C00K 3.92(13) . . . . ?
C009 C006 C00K C00E 2.45(14) . . . . ?
C009 C00A C00B C00F 179.39(11) . . . . ?
C009 C00A C00D C008 0.59(18) . . . . ?
C009 C00A C00D C00I -179.10(10) . . . . ?
C00A C00B C00F C00H -0.5(2) . . . . ?
C00A C00D C00I C00H -0.07(19) . . . . ?
C00B C00A C00D C008 -179.60(11) . . . . ?
C00B C00A C00D C00I 0.71(19) . . . . ?
C00B C00F C00H C00I 1.2(2) . . . . ?
C00C C002 C005 C00E 166.47(12) . . . . ?
C00C C002 C005 C00L -15.5(2) . . . . ?
C00C C002 C007 C003 1.1(2) . . . . ?
C00D C00A C00B C00F -0.4(2) . . . . ?
C00E O001 C009 C006 -2.49(15) . . . . ?
C00E O001 C009 C00A 177.52(11) . . . . ?
C00F C00H C00I C00D -0.9(2) . . . . ?
C00G C003 C007 C002 -0.4(2) . . . . ?
C00K C006 C009 O001 -0.11(15) . . . . ?
C00K C006 C009 C00A 179.88(11) . . . . ?
C00L C005 C00E O001 -2.31(19) . . . . ?
C00L C005 C00E C00K 117.87(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.860
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_xiay_0514
_database_code_depnum_ccdc_archive 'CCDC 1890680'
loop_
_audit_author_name
_audit_author_address
'Yu Xia'
;LanZhou University
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H18 O'
_chemical_formula_sum            'C24 H18 O'
_chemical_formula_weight         322.38
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.5655(10)
_cell_length_b                   6.0870(3)
_cell_length_c                   27.2088(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.487(5)
_cell_angle_gamma                90.00
_cell_volume                     3368.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    293.36(10)
_cell_measurement_theta_max      24.1290
_cell_measurement_theta_min      3.5950
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6751
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      293.36(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   18.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1983  -99.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   51.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108   57.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108  -99.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108 -178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -21.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0108   38.0000  120.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0067288000
_diffrn_orient_matrix_UB_12      0.1142905000
_diffrn_orient_matrix_UB_13      0.0000258000
_diffrn_orient_matrix_UB_21      0.0097512000
_diffrn_orient_matrix_UB_22      -0.0096227000
_diffrn_orient_matrix_UB_23      -0.0238476000
_diffrn_orient_matrix_UB_31      -0.0327923000
_diffrn_orient_matrix_UB_32      0.0206007000
_diffrn_orient_matrix_UB_33      -0.0112378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2083
_reflns_number_total             3323
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.075
_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)+(0.0459P)²+0.1636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1401
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24)
;
_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 0.18336(7) 0.9330(2) 0.04817(5) 0.0596(5) Uani 1 d . . .
C1 C 0.15846(10) 1.1108(4) 0.07619(8) 0.0494(6) Uani 1 d . . .
H1 H 0.1391 1.0472 0.1038 0.059 Uiso 1 calc . . R
C2 C 0.10324(10) 1.2257(4) 0.04000(8) 0.0521(6) Uani 1 d . . .
H2A H 0.0623 1.2299 0.0537 0.063 Uiso 1 calc . . R
H2B H 0.1157 1.3742 0.0324 0.063 Uiso 1 calc . . R
C3 C 0.09776(9) 1.0811(3) -0.00501(7) 0.0409(5) Uani 1 d . . .
C4 C 0.14407(10) 0.9201(3) 0.00333(8) 0.0460(5) Uani 1 d . . .
C5 C 0.15153(11) 0.7561(4) -0.03135(9) 0.0577(6) Uani 1 d . . .
H5 H 0.1833 0.6473 -0.0244 0.069 Uiso 1 calc . . R
C6 C 0.11094(11) 0.7602(4) -0.07560(9) 0.0578(6) Uani 1 d . . .
H6 H 0.1149 0.6511 -0.0989 0.069 Uiso 1 calc . . R
C7 C 0.06281(10) 0.9264(4) -0.08709(8) 0.0465(5) Uani 1 d . . .
C8 C 0.02198(11) 0.9394(4) -0.13361(8) 0.0585(7) Uani 1 d . . .
H8 H 0.0256 0.8324 -0.1575 0.070 Uiso 1 calc . . R
C9 C -0.02234(11) 1.1038(5) -0.14433(9) 0.0649(7) Uani 1 d . . .
H9 H -0.0483 1.1097 -0.1753 0.078 Uiso 1 calc . . R
C10 C -0.02888(11) 1.2642(4) -0.10877(10) 0.0667(7) Uani 1 d . . .
H10 H -0.0594 1.3766 -0.1163 0.080 Uiso 1 calc . . R
C11 C 0.00871(10) 1.2583(4) -0.06330(9) 0.0574(6) Uani 1 d . . .
H11 H 0.0031 1.3655 -0.0399 0.069 Uiso 1 calc . . R
C12 C 0.05625(9) 1.0915(3) -0.05096(8) 0.0433(5) Uani 1 d . . .
C13 C 0.21344(10) 1.2609(4) 0.09703(8) 0.0478(5) Uani 1 d . . .
C14 C 0.27042(14) 1.2619(5) 0.07980(11) 0.0699(8) Uani 1 d . . .
H14A H 0.3105(11) 1.362(4) 0.0958(8) 0.076(7) Uiso 1 d . . .
H14B H 0.2760(12) 1.162(5) 0.0528(10) 0.088(9) Uiso 1 d . . .
C15 C 0.20056(9) 1.4134(3) 0.13725(7) 0.0415(5) Uani 1 d . . .
C16 C 0.23160(10) 1.6204(4) 0.14245(8) 0.0463(5) Uani 1 d . . .
H16 H 0.2587 1.6626 0.1196 0.056 Uiso 1 calc . . R
C17 C 0.22292(10) 1.7599(4) 0.17991(8) 0.0483(6) Uani 1 d . . .
H17 H 0.2451 1.8936 0.1827 0.058 Uiso 1 calc . . R
C18 C 0.18082(9) 1.7055(3) 0.21477(8) 0.0440(5) Uani 1 d . . .
C19 C 0.17018(11) 1.8461(4) 0.25389(8) 0.0557(6) Uani 1 d . . .
H19 H 0.1920 1.9801 0.2578 0.067 Uiso 1 calc . . R
C20 C 0.12862(12) 1.7890(5) 0.28594(9) 0.0669(7) Uani 1 d . . .
H20 H 0.1222 1.8839 0.3116 0.080 Uiso 1 calc . . R
C21 C 0.09520(12) 1.5880(5) 0.28073(9) 0.0688(7) Uani 1 d . . .
H21 H 0.0662 1.5510 0.3026 0.083 Uiso 1 calc . . R
C22 C 0.10501(11) 1.4457(4) 0.24358(9) 0.0590(6) Uani 1 d . . .
H22 H 0.0831 1.3116 0.2407 0.071 Uiso 1 calc . . R
C23 C 0.14794(9) 1.5007(3) 0.20970(7) 0.0424(5) Uani 1 d . . .
C24 C 0.15893(9) 1.3578(3) 0.17061(7) 0.0439(5) Uani 1 d . . .
H24 H 0.1375 1.2230 0.1674 0.053 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 C1 1.459(2) . ?
O1 C4 1.363(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.555(3) . ?
C1 C13 1.499(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.499(3) . ?
C3 C4 1.362(3) . ?
C3 C12 1.407(3) . ?
C4 C5 1.398(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(3) . ?
C7 C8 1.414(3) . ?
C7 C12 1.426(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.415(3) . ?
C13 C14 1.325(3) . ?
C13 C15 1.488(3) . ?
C14 H14A 1.06(2) . ?
C14 H14B 0.97(3) . ?
C15 C16 1.411(3) . ?
C15 C24 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(3) . ?
C18 C19 1.408(3) . ?
C18 C23 1.415(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.400(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.408(3) . ?
C23 C24 1.417(3) . ?
C24 H24 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
C4 O1 C1 107.64(15) . . ?
O1 C1 H1 108.7 . . ?
O1 C1 C2 106.41(15) . . ?
O1 C1 C13 110.27(17) . . ?
C2 C1 H1 108.7 . . ?
C13 C1 H1 108.7 . . ?
C13 C1 C2 113.88(18) . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 C1 102.29(16) . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C4 C3 C2 108.66(18) . . ?
C4 C3 C12 119.88(19) . . ?
C12 C3 C2 131.44(18) . . ?
O1 C4 C5 122.41(19) . . ?
C3 C4 O1 114.55(18) . . ?
C3 C4 C5 123.0(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C12 119.01(19) . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 C12 118.3(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C3 C12 C7 118.29(19) . . ?
C3 C12 C11 123.39(19) . . ?
C11 C12 C7 118.32(19) . . ?
C14 C13 C1 121.7(2) . . ?
C14 C13 C15 121.4(2) . . ?
C15 C13 C1 116.88(18) . . ?
C13 C14 H14A 122.0(13) . . ?
C13 C14 H14B 118.3(15) . . ?
H14A C14 H14B 120(2) . . ?
C16 C15 C13 120.25(19) . . ?
C24 C15 C13 121.79(19) . . ?
C24 C15 C16 117.96(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C23 118.13(19) . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 C23 119.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C24 119.13(19) . . ?
C22 C23 C18 118.8(2) . . ?
C22 C23 C24 122.0(2) . . ?
C15 C24 C23 121.8(2) . . ?
C15 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?

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 C1 C2 C3 5.7(2) . . . . ?
O1 C1 C13 C14 17.5(3) . . . . ?
O1 C1 C13 C15 -163.98(17) . . . . ?
O1 C4 C5 C6 -178.4(2) . . . . ?
C1 O1 C4 C3 5.4(2) . . . . ?
C1 O1 C4 C5 -175.4(2) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C1 C2 C3 C12 179.0(2) . . . . ?
C1 C13 C15 C16 -148.95(19) . . . . ?
C1 C13 C15 C24 31.6(3) . . . . ?
C2 C1 C13 C14 -102.0(3) . . . . ?
C2 C1 C13 C15 76.5(2) . . . . ?
C2 C3 C4 O1 -1.5(3) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
C2 C3 C12 C7 -179.9(2) . . . . ?
C2 C3 C12 C11 0.6(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 O1 C1 C2 -6.8(2) . . . . ?
C4 O1 C1 C13 -130.76(18) . . . . ?
C4 C3 C12 C7 2.1(3) . . . . ?
C4 C3 C12 C11 -177.4(2) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C5 C6 C7 C8 177.2(2) . . . . ?
C5 C6 C7 C12 -0.9(3) . . . . ?
C6 C7 C8 C9 -177.9(2) . . . . ?
C6 C7 C12 C3 -0.5(3) . . . . ?
C6 C7 C12 C11 179.00(19) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C7 C12 C3 -178.78(18) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C3 178.1(2) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C12 C3 C4 O1 176.97(18) . . . . ?
C12 C3 C4 C5 -2.3(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 C1 C2 C3 127.40(18) . . . . ?
C13 C15 C16 C17 -177.39(18) . . . . ?
C13 C15 C24 C23 178.37(17) . . . . ?
C14 C13 C15 C16 29.6(3) . . . . ?
C14 C13 C15 C24 -149.9(2) . . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
C16 C15 C24 C23 -1.1(3) . . . . ?
C16 C17 C18 C19 -179.57(19) . . . . ?
C16 C17 C18 C23 0.2(3) . . . . ?
C17 C18 C19 C20 178.9(2) . . . . ?
C17 C18 C23 C22 -178.92(18) . . . . ?
C17 C18 C23 C24 0.8(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C18 C23 C24 C15 -0.3(3) . . . . ?
C19 C18 C23 C22 0.8(3) . . . . ?
C19 C18 C23 C24 -179.47(18) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C21 C22 C23 C24 -179.6(2) . . . . ?
C22 C23 C24 C15 179.38(19) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C24 C15 C16 C17 2.1(3) . . . . ?


_olex2_date_sample_data_collection 2018-05-14
_olex2_submission_special_instructions 'No special instructions were received'
