# 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 
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data_lxy201911
_audit_block_doi                 10.5517/ccdc.csd.cc241b4p
_database_code_depnum_ccdc_archive 'CCDC 1967481'
loop_
_audit_author_name
_audit_author_address
'xiaoyu lu' ustc
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2019-11-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8 H9 O0.5)'
_chemical_formula_sum            'C16 H18 O'
_chemical_formula_weight         226.30
_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                   9.0268(7)
_cell_length_b                   12.5394(11)
_cell_length_c                   12.5931(7)
_cell_angle_alpha                72.488(6)
_cell_angle_beta                 70.192(6)
_cell_angle_gamma                87.160(7)
_cell_volume                     1276.75(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    ?
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_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    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.118
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4103
_reflns_number_total             4956
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.040
_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)+(0.1342P)²+0.4527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C16(H16), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C00L(H00L),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C25(H25)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3457(2) 0.57681(13) 0.89993(14) 0.0587(4) Uani 1 1 d . . . . .
H1 H 0.3903 0.5178 0.9060 0.088 Uiso 1 1 calc R U . . .
C1 C 0.1988(4) 0.0958(3) 0.8975(3) 0.0854(9) Uani 1 1 d . . . . .
H1A H 0.1353 0.0539 0.9728 0.102 Uiso 1 1 calc R U . . .
C2 C 0.2885(5) 0.0437(3) 0.8220(4) 0.0989(12) Uani 1 1 d . . . . .
H2 H 0.2865 -0.0341 0.8452 0.119 Uiso 1 1 calc R U . . .
C3 C 0.3856(5) 0.1051(3) 0.7083(4) 0.0929(10) Uani 1 1 d . . . . .
H3 H 0.4470 0.0676 0.6566 0.111 Uiso 1 1 calc R U . . .
C4 C 0.3908(4) 0.2188(3) 0.6729(3) 0.0788(8) Uani 1 1 d . . . . .
H4 H 0.4563 0.2589 0.5975 0.095 Uiso 1 1 calc R U . . .
C5 C 0.2971(3) 0.2760(2) 0.7500(2) 0.0578(6) Uani 1 1 d . . . . .
C6 C 0.1997(3) 0.2168(2) 0.8630(2) 0.0658(7) Uani 1 1 d . . . . .
C7 C 0.1085(4) 0.2740(2) 0.9378(3) 0.0748(7) Uani 1 1 d . . . . .
H7 H 0.0433 0.2345 1.0135 0.090 Uiso 1 1 calc R U . . .
C8 C 0.1134(3) 0.3889(2) 0.9013(2) 0.0659(6) Uani 1 1 d . . . . .
H8 H 0.0492 0.4255 0.9527 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2128(3) 0.45380(19) 0.7880(2) 0.0517(5) Uani 1 1 d . . . . .
C10 C 0.3020(3) 0.3967(2) 0.7142(2) 0.0569(5) Uani 1 1 d . . . . .
H10 H 0.3677 0.4367 0.6389 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2179(2) 0.58055(17) 0.75602(19) 0.0477(5) Uani 1 1 d . . . . .
H11 H 0.1197 0.6004 0.8082 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2258(3) 0.6398(2) 0.6288(2) 0.0597(6) Uani 1 1 d . . . . .
H12A H 0.3214 0.6211 0.5747 0.072 Uiso 1 1 calc R U . . .
H12B H 0.1367 0.6129 0.6156 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2243(3) 0.7661(2) 0.6021(3) 0.0692(7) Uani 1 1 d . . . . .
H13A H 0.1228 0.7856 0.6484 0.083 Uiso 1 1 calc R U . . .
H13B H 0.2381 0.8002 0.5190 0.083 Uiso 1 1 calc R U . . .
C14 C 0.3547(3) 0.8120(2) 0.6305(3) 0.0676(7) Uani 1 1 d . . . . .
H14A H 0.4563 0.8029 0.5755 0.081 Uiso 1 1 calc R U . . .
H14B H 0.3436 0.8914 0.6204 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3492(3) 0.75249(19) 0.7564(2) 0.0579(6) Uani 1 1 d . . . . .
H15A H 0.4379 0.7802 0.7695 0.070 Uiso 1 1 calc R U . . .
H15B H 0.2531 0.7691 0.8117 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3546(2) 0.62694(17) 0.77947(18) 0.0470(5) Uani 1 1 d . . . . .
H16 H 0.4550 0.6102 0.7270 0.056 Uiso 1 1 calc R U . . .
O2 O 0.5019(2) 0.38319(13) 0.94839(15) 0.0538(4) Uani 1 1 d . . . . .
H2A H 0.542(4) 0.384(3) 0.992(3) 0.090(12) Uiso 1 1 d . . . . .
C00L C 0.7982(3) 0.6340(3) 0.5570(2) 0.0748(8) Uani 1 1 d . . . . .
H00L H 0.8059 0.6539 0.4779 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7806(3) 0.7677(2) 0.7866(3) 0.0706(7) Uani 1 1 d . . . . .
H17 H 0.7702 0.7465 0.8663 0.085 Uiso 1 1 calc R U . . .
C18 C 0.7915(4) 0.8792(3) 0.7238(4) 0.0948(11) Uani 1 1 d . . . . .
H18 H 0.7874 0.9334 0.7613 0.114 Uiso 1 1 calc R U . . .
C19 C 0.8090(4) 0.9116(3) 0.6035(4) 0.1033(13) Uani 1 1 d . . . . .
H19 H 0.8185 0.9873 0.5614 0.124 Uiso 1 1 calc R U . . .
C20 C 0.8121(4) 0.8345(3) 0.5478(3) 0.0894(10) Uani 1 1 d . . . . .
H20 H 0.8225 0.8576 0.4680 0.107 Uiso 1 1 calc R U . . .
C21 C 0.7996(3) 0.7191(2) 0.6094(2) 0.0628(6) Uani 1 1 d . . . . .
C22 C 0.7851(2) 0.68531(19) 0.7302(2) 0.0522(5) Uani 1 1 d . . . . .
C23 C 0.7760(2) 0.56953(18) 0.79156(19) 0.0496(5) Uani 1 1 d . . . . .
H23 H 0.7698 0.5481 0.8704 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7758(3) 0.4882(2) 0.7403(2) 0.0543(5) Uani 1 1 d . . . . .
C25 C 0.7857(3) 0.5232(3) 0.6205(2) 0.0711(7) Uani 1 1 d . . . . .
H25 H 0.7836 0.4693 0.5838 0.085 Uiso 1 1 calc R U . . .
C26 C 0.7614(3) 0.3649(2) 0.8131(2) 0.0577(6) Uani 1 1 d . . . . .
H26 H 0.802(3) 0.360(2) 0.881(2) 0.064(7) Uiso 1 1 d . . . . .
C27 C 0.8556(4) 0.2900(3) 0.7410(3) 0.0880(10) Uani 1 1 d . . . . .
H27A H 0.8207 0.2979 0.6743 0.106 Uiso 1 1 calc R U . . .
H27B H 0.9664 0.3146 0.7099 0.106 Uiso 1 1 calc R U . . .
C28 C 0.8365(4) 0.1667(3) 0.8147(4) 0.1024(13) Uani 1 1 d . . . . .
H28A H 0.8949 0.1223 0.7647 0.123 Uiso 1 1 calc R U . . .
H28B H 0.8804 0.1576 0.8771 0.123 Uiso 1 1 calc R U . . .
C29 C 0.6688(4) 0.1253(2) 0.8680(3) 0.0789(8) Uani 1 1 d . . . . .
H29A H 0.6600 0.0481 0.9173 0.095 Uiso 1 1 calc R U . . .
H29B H 0.6266 0.1280 0.8060 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5757(3) 0.1975(2) 0.9421(3) 0.0656(6) Uani 1 1 d . . . . .
H30A H 0.4654 0.1716 0.9743 0.079 Uiso 1 1 calc R U . . .
H30B H 0.6125 0.1886 1.0081 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5900(3) 0.32061(18) 0.8729(2) 0.0523(5) Uani 1 1 d . . . . .
H31 H 0.5440 0.3289 0.8109 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C16 1.432(2) . ?
C1 H1A 0.9300 . ?
C1 C2 1.336(5) . ?
C1 C6 1.447(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.442(3) . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(4) . ?
C9 C10 1.364(3) . ?
C9 C11 1.517(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.528(3) . ?
C11 C16 1.540(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(3) . ?
C16 H16 0.9800 . ?
O2 H2A 0.75(4) . ?
O2 C31 1.423(3) . ?
C00L H00L 0.9300 . ?
C00L C21 1.416(4) . ?
C00L C25 1.368(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C17 C22 1.411(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.349(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(4) . ?
C21 C22 1.412(3) . ?
C22 C23 1.416(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(3) . ?
C24 C25 1.410(4) . ?
C24 C26 1.528(3) . ?
C25 H25 0.9300 . ?
C26 H26 1.02(3) . ?
C26 C27 1.530(4) . ?
C26 C31 1.521(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.529(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.480(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.517(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.514(3) . ?
C31 H31 0.9800 . ?

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
C16 O1 H1 109.5 . . ?
C2 C1 H1A 119.8 . . ?
C2 C1 C6 120.5(3) . . ?
C6 C1 H1A 119.8 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C10 120.8(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C10 118.9(2) . . ?
C5 C6 C1 117.8(3) . . ?
C7 C6 C1 122.5(3) . . ?
C7 C6 C5 119.7(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C11 119.5(2) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C11 123.6(2) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C9 C11 H11 107.0 . . ?
C9 C11 C12 114.11(18) . . ?
C9 C11 C16 111.80(16) . . ?
C12 C11 H11 107.0 . . ?
C12 C11 C16 109.40(18) . . ?
C16 C11 H11 107.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.4(2) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.4(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.7(2) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.42(19) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
O1 C16 C11 110.65(17) . . ?
O1 C16 C15 108.14(16) . . ?
O1 C16 H16 109.1 . . ?
C11 C16 H16 109.1 . . ?
C15 C16 C11 110.76(17) . . ?
C15 C16 H16 109.1 . . ?
C31 O2 H2A 110(3) . . ?
C21 C00L H00L 119.4 . . ?
C25 C00L H00L 119.4 . . ?
C25 C00L C21 121.3(2) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C22 120.0(3) . . ?
C22 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C00L 123.4(3) . . ?
C20 C21 C22 119.0(3) . . ?
C22 C21 C00L 117.5(2) . . ?
C17 C22 C21 119.2(2) . . ?
C17 C22 C23 121.7(2) . . ?
C21 C22 C23 119.1(2) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123.0(2) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 C26 119.9(2) . . ?
C25 C24 C26 122.7(2) . . ?
C00L C25 C24 121.8(2) . . ?
C00L C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C26 H26 107.5(15) . . ?
C24 C26 C27 113.1(2) . . ?
C27 C26 H26 109.0(15) . . ?
C31 C26 C24 111.57(19) . . ?
C31 C26 H26 105.3(15) . . ?
C31 C26 C27 110.0(2) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.2(3) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.7(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.5(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 113.1(2) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
O2 C31 C26 111.38(18) . . ?
O2 C31 C30 109.97(19) . . ?
O2 C31 H31 107.9 . . ?
C26 C31 H31 107.9 . . ?
C30 C31 C26 111.67(19) . . ?
C30 C31 H31 107.9 . . ?

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
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C6 C7 C8 179.9(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 C7 179.7(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C10 179.5(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 180.0(3) . . . . ?
C4 C5 C10 C9 -179.6(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C7 C8 C9 C11 -177.0(2) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C8 C9 C11 C12 -140.2(2) . . . . ?
C8 C9 C11 C16 95.0(2) . . . . ?
C9 C11 C12 C13 177.75(19) . . . . ?
C9 C11 C16 O1 -55.4(2) . . . . ?
C9 C11 C16 C15 -175.36(18) . . . . ?
C10 C5 C6 C1 -179.0(2) . . . . ?
C10 C5 C6 C7 0.9(3) . . . . ?
C10 C9 C11 C12 41.2(3) . . . . ?
C10 C9 C11 C16 -83.6(2) . . . . ?
C11 C9 C10 C5 177.89(19) . . . . ?
C11 C12 C13 C14 54.4(3) . . . . ?
C12 C11 C16 O1 177.16(17) . . . . ?
C12 C11 C16 C15 57.2(2) . . . . ?
C12 C13 C14 C15 -53.0(3) . . . . ?
C13 C14 C15 C16 55.0(3) . . . . ?
C14 C15 C16 O1 -178.79(19) . . . . ?
C14 C15 C16 C11 -57.4(3) . . . . ?
C16 C11 C12 C13 -56.2(3) . . . . ?
C00L C21 C22 C17 -177.8(2) . . . . ?
C00L C21 C22 C23 2.3(3) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C17 C22 C23 C24 178.2(2) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C18 C17 C22 C23 179.3(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C00L 178.4(3) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C17 1.2(4) . . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
C21 C00L C25 C24 -0.9(4) . . . . ?
C21 C22 C23 C24 -2.0(3) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C26 -178.49(19) . . . . ?
C23 C24 C25 C00L 1.3(4) . . . . ?
C23 C24 C26 C27 -145.5(2) . . . . ?
C23 C24 C26 C31 89.9(3) . . . . ?
C24 C26 C27 C28 -178.6(2) . . . . ?
C24 C26 C31 O2 -58.3(3) . . . . ?
C24 C26 C31 C30 178.28(19) . . . . ?
C25 C00L C21 C20 -179.9(3) . . . . ?
C25 C00L C21 C22 -0.9(4) . . . . ?
C25 C24 C26 C27 36.0(3) . . . . ?
C25 C24 C26 C31 -88.7(3) . . . . ?
C26 C24 C25 C00L 179.9(2) . . . . ?
C26 C27 C28 C29 56.9(4) . . . . ?
C27 C26 C31 O2 175.3(2) . . . . ?
C27 C26 C31 C30 51.9(3) . . . . ?
C27 C28 C29 C30 -56.6(4) . . . . ?
C28 C29 C30 C31 56.6(3) . . . . ?
C29 C30 C31 O2 -179.1(2) . . . . ?
C29 C30 C31 C26 -54.9(3) . . . . ?
C31 C26 C27 C28 -53.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
