# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lzw
_database_code_depnum_ccdc_archive 'CCDC 2393156'
loop_
_audit_author_name
_audit_author_address
'Zhen-Wei Liu'
;Dalian Institute of Chemical Physics
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 O12'
_chemical_formula_sum            'C12 H12 O12'
_chemical_formula_weight         348.22
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7617(7)
_cell_length_b                   12.2724(5)
_cell_length_c                   15.9680(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.204(5)
_cell_angle_gamma                90
_cell_volume                     2980.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    66.985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.985
_cell_measurement_theta_min      4.606
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19876
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.985
_diffrn_reflns_theta_max         66.985
_diffrn_reflns_theta_min         4.606
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4282
_reflns_number_total             5209
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+1.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1-O3 \\sim C1-O3A
 with sigma of 0.02
 O3-C2 \\sim O3A-C2
 with sigma of 0.02
 O00C-C00Y \\sim O5-C00Y
 with sigma of 0.02
 C01A-O01B \\sim C01A-O6
 with sigma of 0.02
3. Rigid bond restraints
 O00D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, O00D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
1.7A
O01E \\sim O10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O3 \\sim O3A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O01B \\sim O4 \\sim O00E: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O6 \\sim O01B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(H00B)=Sof(H01A)=Sof(H01B)=Sof(O3)=Sof(O1)=Sof(C3)=Sof(H3)=Sof(O2)=Sof(C2)=
 Sof(H2)=Sof(O01E)=Sof(O4)=1-FVAR(1)
 Sof(O00E)=Sof(H00V)=Sof(H010)=Sof(H011)=Sof(C017)=Sof(H017)=Sof(O019)=
 Sof(O01C)=Sof(C1)=Sof(H1)=Sof(O10)=Sof(O3A)=FVAR(1)
 Sof(H00A)=Sof(O5)=1-FVAR(2)
 Sof(O00C)=Sof(H00Y)=FVAR(2)
 Sof(H01D)=Sof(O6)=1-FVAR(3)
 Sof(H01C)=Sof(O01B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C010(H010), C010(H01A),
 C011(H011), C011(H01B)
6.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), C00V(H00V), C00V(H00B), C00X(H00X), C00Y(H00Y),
 C00Y(H00A), C00Z(H00Z), C012(H012), C014(H014), C017(H017), C018(H018),
 C01A(H01C), C01A(H01D), C1(H1), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.44266(11) 0.42932(15) 0.70833(13) 0.0550(5) Uani 1 1 d . . . . .
O002 O 0.78181(11) 0.29926(15) 0.71363(13) 0.0566(5) Uani 1 1 d . . . . .
O003 O 0.74464(12) 0.37969(15) 0.86843(12) 0.0560(5) Uani 1 1 d . . . . .
O004 O 0.59063(13) 0.49960(15) 0.84662(12) 0.0590(5) Uani 1 1 d . . . . .
O005 O 0.48165(12) 0.35237(18) 0.55938(12) 0.0634(5) Uani 1 1 d . . . . .
O006 O 0.65686(13) 0.41130(17) 0.59717(13) 0.0635(5) Uani 1 1 d . . . . .
O007 O 0.55613(12) 0.94842(17) 0.78976(16) 0.0709(6) Uani 1 1 d . . . . .
O008 O 0.81934(15) 0.15627(19) 0.80358(16) 0.0749(6) Uani 1 1 d . . . . .
O009 O 0.21212(12) 0.81403(18) 0.74938(16) 0.0728(6) Uani 1 1 d . . . . .
O00A O 0.34306(14) 0.77051(17) 0.90288(14) 0.0697(6) Uani 1 1 d . . . . .
O00B O 0.49257(14) 0.90393(19) 0.93126(14) 0.0716(6) Uani 1 1 d . . . . .
O00C O 0.1895(17) 0.654(2) 0.6816(15) 0.067(4) Uani 0.45(8) 1 d D . P A 1
O00D O 0.55737(17) 1.1301(2) 0.7984(2) 0.0979(9) Uani 1 1 d . . . . .
O00E O 0.4431(9) 0.6118(11) 0.7262(8) 0.073(3) Uani 0.557(4) 1 d . U P B 1
O00F O 0.81950(18) 0.5353(2) 0.86542(18) 0.0965(8) Uani 1 1 d . . . . .
C00G C 0.69447(14) 0.3042(2) 0.72541(16) 0.0438(5) Uani 1 1 d . . . . .
H00G H 0.681483 0.236408 0.751981 0.053 Uiso 1 1 calc R U . . .
C00H C 0.68797(15) 0.4000(2) 0.78375(15) 0.0437(5) Uani 1 1 d . . . . .
H00H H 0.705215 0.467568 0.759903 0.052 Uiso 1 1 calc R U . . .
C00I C 0.53231(14) 0.4283(2) 0.70255(15) 0.0437(5) Uani 1 1 d . . . . .
H00I H 0.546700 0.496570 0.677562 0.052 Uiso 1 1 calc R U . . .
C00J C 0.59432(16) 0.4088(2) 0.79143(15) 0.0450(5) Uani 1 1 d . . . . .
H00J H 0.577852 0.341866 0.816673 0.054 Uiso 1 1 calc R U . . .
C00K C 0.53838(15) 0.3322(2) 0.64413(16) 0.0475(6) Uani 1 1 d . . . . .
H00K H 0.519391 0.265743 0.667992 0.057 Uiso 1 1 calc R U . . .
C00L C 0.45004(16) 0.8626(2) 0.84805(17) 0.0506(6) Uani 1 1 d . . . . .
H00L H 0.474849 0.791669 0.839228 0.061 Uiso 1 1 calc R U . . .
O00M O 0.38948(19) 0.2175(3) 0.5747(2) 0.1137(11) Uani 1 1 d . . . . .
C00N C 0.63156(16) 0.3170(2) 0.63588(16) 0.0481(6) Uani 1 1 d . . . . .
H00N H 0.634538 0.252730 0.600352 0.058 Uiso 1 1 calc R U . . .
C00O C 0.35272(17) 0.8513(2) 0.84247(18) 0.0521(6) Uani 1 1 d . . . . .
H00O H 0.328693 0.920956 0.855583 0.062 Uiso 1 1 calc R U . . .
C00P C 0.83516(18) 0.2202(2) 0.7546(2) 0.0617(7) Uani 1 1 d . . . . .
H00P H 0.890014 0.215111 0.743339 0.074 Uiso 1 1 calc R U . . .
C00Q C 0.30435(16) 0.8128(2) 0.75309(19) 0.0562(7) Uani 1 1 d . . . . .
H00Q H 0.322854 0.738633 0.743424 0.067 Uiso 1 1 calc R U . . .
C00R C 0.46300(16) 0.9428(2) 0.7810(2) 0.0596(7) Uani 1 1 d . . . . .
H00R H 0.440434 1.014639 0.791187 0.071 Uiso 1 1 calc R U . . .
C00S C 0.80561(19) 0.4561(3) 0.9015(2) 0.0660(8) Uani 1 1 d . . . . .
H00S H 0.839843 0.445443 0.957918 0.079 Uiso 1 1 calc R U . . .
O00T O 0.5892(2) 0.7667(3) 0.9562(2) 0.1257(12) Uani 1 1 d . . . . .
O00U O 0.5110(3) 0.4045(3) 0.9184(2) 0.1341(14) Uani 1 1 d . . . . .
C00V C 0.4053(2) 0.5257(3) 0.7145(2) 0.0693(8) Uani 1 1 d . . . . .
H00V H 0.345205 0.526264 0.709468 0.083 Uiso 0.557(4) 1 calc R U P B 1
H00B H 0.349645 0.524711 0.724134 0.083 Uiso 0.443(4) 1 calc R U P B 2
O00W O 0.2966(3) 0.8918(4) 0.9857(2) 0.1365(14) Uani 1 1 d . . . . .
C00X C 0.5938(2) 1.0461(3) 0.7999(2) 0.0711(8) Uani 1 1 d . . . . .
H00X H 0.654553 1.048270 0.808986 0.085 Uiso 1 1 calc R U . . .
C00Y C 0.1644(2) 0.7262(3) 0.7176(3) 0.0735(9) Uani 1 1 d D . . . .
H00Y H 0.107768 0.721460 0.724530 0.088 Uiso 0.45(8) 1 calc R U P A 1
H00A H 0.103612 0.733388 0.703936 0.088 Uiso 0.55(8) 1 calc R U P A 2
C00Z C 0.4098(2) 0.2878(4) 0.5340(2) 0.0814(11) Uani 1 1 d . . . . .
H00Z H 0.373012 0.300382 0.479039 0.098 Uiso 1 1 calc R U . . .
C010 C 0.31927(19) 0.8883(3) 0.6835(2) 0.0775(10) Uani 1 1 d . . . . .
H010 H 0.296499 0.959830 0.693994 0.093 Uiso 0.557(4) 1 calc R U P B 1
H01A H 0.294345 0.851998 0.627741 0.093 Uiso 0.443(4) 1 calc R U P B 2
C011 C 0.4171(2) 0.9028(4) 0.6916(2) 0.0816(11) Uani 1 1 d . . . . .
H011 H 0.439918 0.829196 0.687873 0.098 Uiso 0.557(4) 1 calc R U P B 1
H01B H 0.422954 0.959713 0.650462 0.098 Uiso 0.443(4) 1 calc R U P B 2
C012 C 0.5459(3) 0.4849(4) 0.9074(2) 0.0834(10) Uani 1 1 d . . . . .
H012 H 0.542892 0.543595 0.943328 0.100 Uiso 1 1 calc R U . . .
C014 C 0.3149(3) 0.8024(4) 0.9715(3) 0.0957(12) Uani 1 1 d . . . . .
H014 H 0.309380 0.748905 1.011006 0.115 Uiso 1 1 calc R U . . .
C017 C 0.4838(8) 0.9256(10) 0.5767(7) 0.086(3) Uani 0.557(4) 1 d . U P B 1
H017 H 0.492373 0.971964 0.533580 0.103 Uiso 0.557(4) 1 calc R U P B 1
C018 C 0.5610(3) 0.8483(4) 0.9784(3) 0.0934(12) Uani 1 1 d . . . . .
H018 H 0.588868 0.875484 1.033096 0.112 Uiso 1 1 calc R U . . .
O019 O 0.2799(3) 0.8618(4) 0.6063(3) 0.0826(14) Uani 0.557(4) 1 d . . P B 1
C01A C 0.6765(4) 0.3976(5) 0.5199(3) 0.1109(16) Uani 1 1 d D . . . .
H01C H 0.705482 0.454673 0.500884 0.133 Uiso 0.61(6) 1 calc R U P C 1
H01D H 0.673699 0.457286 0.483395 0.133 Uiso 0.39(6) 1 calc R U P C 2
O01B O 0.6605(13) 0.3220(14) 0.4757(9) 0.158(6) Uani 0.61(6) 1 d D U P C 1
O01C O 0.4270(3) 0.9560(4) 0.6200(3) 0.0845(15) Uani 0.557(4) 1 d . . P B 1
C1 C 0.2230(5) 0.9234(8) 0.5494(6) 0.083(2) Uani 0.557(4) 1 d . . P B 1
H1 H 0.203747 0.900409 0.491996 0.100 Uiso 0.557(4) 1 calc R U P B 1
O3 O 0.2245(7) 0.9975(13) 0.5408(6) 0.090(3) Uani 0.443(4) 1 d . U P B 2
O1 O 0.4540(3) 0.8231(3) 0.6752(3) 0.0526(12) Uani 0.443(4) 1 d . . P B 2
C3 C 0.4724(5) 0.8125(7) 0.5999(4) 0.0662(19) Uani 0.443(4) 1 d . . P B 2
H3 H 0.489904 0.743880 0.586105 0.079 Uiso 0.443(4) 1 calc R U P B 2
O2 O 0.2787(3) 0.9762(3) 0.6813(3) 0.0523(12) Uani 0.443(4) 1 d . . P B 2
C2 C 0.2332(7) 1.0235(9) 0.6088(8) 0.084(3) Uani 0.443(4) 1 d . . P B 2
H2 H 0.204616 1.087696 0.616172 0.101 Uiso 0.443(4) 1 calc R U P B 2
O01E O 0.4688(8) 0.8821(9) 0.5484(6) 0.090(3) Uani 0.443(4) 1 d . U P B 2
O10 O 0.5250(4) 0.8423(6) 0.5891(4) 0.1017(18) Uani 0.557(4) 1 d . U P B 1
O3A O 0.1975(9) 1.0034(15) 0.5692(11) 0.156(5) Uani 0.557(4) 1 d . U P B 1
O4 O 0.4352(14) 0.6085(16) 0.7092(15) 0.127(7) Uani 0.443(4) 1 d . U P B 2
O5 O 0.1928(18) 0.6395(13) 0.705(3) 0.077(5) Uani 0.55(8) 1 d D . P A 2
O6 O 0.697(4) 0.3130(16) 0.498(3) 0.182(12) Uani 0.39(6) 1 d D U P C 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
O001 C00I 1.440(3) . ?
O001 C00V 1.336(4) . ?
O002 C00G 1.439(3) . ?
O002 C00P 1.337(3) . ?
O003 C00H 1.434(3) . ?
O003 C00S 1.348(4) . ?
O004 C00J 1.431(3) . ?
O004 C012 1.352(4) . ?
O005 C00K 1.434(3) . ?
O005 C00Z 1.354(4) . ?
O006 C00N 1.417(3) . ?
O006 C01A 1.358(5) . ?
O007 C00R 1.439(3) . ?
O007 C00X 1.329(4) . ?
O008 C00P 1.180(4) . ?
O009 C00Q 1.439(3) . ?
O009 C00Y 1.336(4) . ?
O00A C00O 1.419(3) . ?
O00A C014 1.343(5) . ?
O00B C00L 1.416(3) . ?
O00B C018 1.330(5) . ?
O00C C00Y 1.175(12) . ?
O00D C00X 1.178(4) . ?
O00E C00V 1.203(14) . ?
O00F C00S 1.179(4) . ?
C00G H00G 0.9800 . ?
C00G C00H 1.520(3) . ?
C00G C00N 1.519(3) . ?
C00H H00H 0.9800 . ?
C00H C00J 1.517(3) . ?
C00I H00I 0.9800 . ?
C00I C00J 1.516(3) . ?
C00I C00K 1.522(3) . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K C00N 1.520(3) . ?
C00L H00L 0.9800 . ?
C00L C00O 1.519(3) . ?
C00L C00R 1.507(4) . ?
O00M C00Z 1.174(5) . ?
C00N H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O C00Q 1.507(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9800 . ?
C00Q C010 1.512(4) . ?
C00R H00R 0.9800 . ?
C00R C011 1.503(5) . ?
C00S H00S 0.9300 . ?
O00T C018 1.188(5) . ?
O00U C012 1.165(5) . ?
C00V H00V 0.9300 . ?
C00V H00B 0.9300 . ?
C00V O4 1.13(2) . ?
O00W C014 1.171(6) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y H00A 0.9300 . ?
C00Y O5 1.190(11) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9800 . ?
C010 H01A 0.9800 . ?
C010 C011 1.523(4) . ?
C010 O019 1.268(5) . ?
C010 O2 1.250(5) . ?
C011 H011 0.9800 . ?
C011 H01B 0.9800 . ?
C011 O01C 1.361(5) . ?
C011 O1 1.201(5) . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C017 H017 0.9300 . ?
C017 O01C 1.321(12) . ?
C017 O10 1.200(14) . ?
C018 H018 0.9300 . ?
O019 C1 1.331(10) . ?
C01A H01C 0.9300 . ?
C01A H01D 0.9300 . ?
C01A O01B 1.153(12) . ?
C01A O6 1.165(15) . ?
C1 H1 0.9300 . ?
C1 O3A 1.138(17) . ?
O3 C2 1.105(17) . ?
O1 C3 1.316(8) . ?
C3 H3 0.9300 . ?
C3 O01E 1.176(12) . ?
O2 C2 1.325(11) . ?
C2 H2 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
C00V O001 C00I 118.1(2) . . ?
C00P O002 C00G 117.9(2) . . ?
C00S O003 C00H 116.9(2) . . ?
C012 O004 C00J 116.8(3) . . ?
C00Z O005 C00K 116.5(3) . . ?
C01A O006 C00N 116.9(3) . . ?
C00X O007 C00R 117.8(2) . . ?
C00Y O009 C00Q 117.9(2) . . ?
C014 O00A C00O 117.9(3) . . ?
C018 O00B C00L 117.5(3) . . ?
O002 C00G H00G 109.6 . . ?
O002 C00G C00H 109.49(19) . . ?
O002 C00G C00N 106.98(19) . . ?
C00H C00G H00G 109.6 . . ?
C00N C00G H00G 109.6 . . ?
C00N C00G C00H 111.38(19) . . ?
O003 C00H C00G 108.54(19) . . ?
O003 C00H H00H 110.2 . . ?
O003 C00H C00J 108.36(19) . . ?
C00G C00H H00H 110.2 . . ?
C00J C00H C00G 109.17(19) . . ?
C00J C00H H00H 110.2 . . ?
O001 C00I H00I 110.8 . . ?
O001 C00I C00J 110.11(19) . . ?
O001 C00I C00K 105.46(18) . . ?
C00J C00I H00I 110.8 . . ?
C00J C00I C00K 108.86(19) . . ?
C00K C00I H00I 110.8 . . ?
O004 C00J C00H 107.64(19) . . ?
O004 C00J C00I 109.49(19) . . ?
O004 C00J H00J 110.0 . . ?
C00H C00J H00J 110.0 . . ?
C00I C00J C00H 109.73(19) . . ?
C00I C00J H00J 110.0 . . ?
O005 C00K C00I 108.7(2) . . ?
O005 C00K H00K 109.4 . . ?
O005 C00K C00N 108.5(2) . . ?
C00I C00K H00K 109.4 . . ?
C00N C00K C00I 111.5(2) . . ?
C00N C00K H00K 109.4 . . ?
O00B C00L H00L 110.2 . . ?
O00B C00L C00O 108.1(2) . . ?
O00B C00L C00R 108.3(2) . . ?
C00O C00L H00L 110.2 . . ?
C00R C00L H00L 110.2 . . ?
C00R C00L C00O 110.0(2) . . ?
O006 C00N C00G 107.8(2) . . ?
O006 C00N C00K 109.0(2) . . ?
O006 C00N H00N 110.1 . . ?
C00G C00N C00K 109.8(2) . . ?
C00G C00N H00N 110.1 . . ?
C00K C00N H00N 110.1 . . ?
O00A C00O C00L 108.1(2) . . ?
O00A C00O H00O 110.4 . . ?
O00A C00O C00Q 107.9(2) . . ?
C00L C00O H00O 110.4 . . ?
C00Q C00O C00L 109.7(2) . . ?
C00Q C00O H00O 110.4 . . ?
O002 C00P H00P 116.9 . . ?
O008 C00P O002 126.3(3) . . ?
O008 C00P H00P 116.9 . . ?
O009 C00Q C00O 106.9(2) . . ?
O009 C00Q H00Q 110.0 . . ?
O009 C00Q C010 108.3(2) . . ?
C00O C00Q H00Q 110.0 . . ?
C00O C00Q C010 111.5(3) . . ?
C010 C00Q H00Q 110.0 . . ?
O007 C00R C00L 106.7(2) . . ?
O007 C00R H00R 110.3 . . ?
O007 C00R C011 109.4(2) . . ?
C00L C00R H00R 110.3 . . ?
C011 C00R C00L 109.9(3) . . ?
C011 C00R H00R 110.3 . . ?
O003 C00S H00S 117.0 . . ?
O00F C00S O003 125.9(3) . . ?
O00F C00S H00S 117.0 . . ?
O001 C00V H00V 117.3 . . ?
O001 C00V H00B 117.0 . . ?
O00E C00V O001 125.4(7) . . ?
O00E C00V H00V 117.3 . . ?
O4 C00V O001 126.1(11) . . ?
O4 C00V H00B 117.0 . . ?
O007 C00X H00X 117.0 . . ?
O00D C00X O007 126.0(3) . . ?
O00D C00X H00X 117.0 . . ?
O009 C00Y H00Y 117.9 . . ?
O009 C00Y H00A 117.1 . . ?
O00C C00Y O009 124.2(17) . . ?
O00C C00Y H00Y 117.9 . . ?
O5 C00Y O009 125.9(14) . . ?
O5 C00Y H00A 117.1 . . ?
O005 C00Z H00Z 116.8 . . ?
O00M C00Z O005 126.4(3) . . ?
O00M C00Z H00Z 116.8 . . ?
C00Q C010 H010 106.7 . . ?
C00Q C010 H01A 106.7 . . ?
C00Q C010 C011 111.0(2) . . ?
C011 C010 H010 106.7 . . ?
C011 C010 H01A 106.7 . . ?
O019 C010 C00Q 115.3(4) . . ?
O019 C010 H010 106.7 . . ?
O019 C010 C011 109.9(4) . . ?
O2 C010 C00Q 111.8(3) . . ?
O2 C010 H01A 106.7 . . ?
O2 C010 C011 113.6(4) . . ?
C00R C011 C010 110.1(3) . . ?
C00R C011 H011 105.4 . . ?
C00R C011 H01B 107.3 . . ?
C010 C011 H011 105.4 . . ?
C010 C011 H01B 107.3 . . ?
O01C C011 C00R 120.5(4) . . ?
O01C C011 C010 108.7(3) . . ?
O01C C011 H011 105.4 . . ?
O1 C011 C00R 109.4(3) . . ?
O1 C011 C010 115.0(4) . . ?
O1 C011 H01B 107.3 . . ?
O004 C012 H012 117.4 . . ?
O00U C012 O004 125.2(3) . . ?
O00U C012 H012 117.4 . . ?
O00A C014 H014 117.2 . . ?
O00W C014 O00A 125.5(4) . . ?
O00W C014 H014 117.2 . . ?
O01C C017 H017 117.7 . . ?
O10 C017 H017 117.7 . . ?
O10 C017 O01C 124.5(10) . . ?
O00B C018 H018 117.4 . . ?
O00T C018 O00B 125.1(4) . . ?
O00T C018 H018 117.4 . . ?
C010 O019 C1 126.1(5) . . ?
O006 C01A H01C 116.9 . . ?
O006 C01A H01D 119.2 . . ?
O01B C01A O006 126.2(10) . . ?
O01B C01A H01C 116.9 . . ?
O6 C01A O006 121.6(17) . . ?
O6 C01A H01D 119.2 . . ?
C017 O01C C011 123.2(6) . . ?
O019 C1 H1 119.2 . . ?
O3A C1 O019 121.6(11) . . ?
O3A C1 H1 119.2 . . ?
C011 O1 C3 121.1(5) . . ?
O1 C3 H3 117.1 . . ?
O01E C3 O1 125.8(9) . . ?
O01E C3 H3 117.1 . . ?
C010 O2 C2 123.9(7) . . ?
O3 C2 O2 129.1(11) . . ?
O3 C2 H2 115.5 . . ?
O2 C2 H2 115.5 . . ?

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
O001 C00I C00J O004 -66.0(2) . . . . ?
O001 C00I C00J C00H 176.07(19) . . . . ?
O001 C00I C00K O005 63.6(2) . . . . ?
O001 C00I C00K C00N -176.9(2) . . . . ?
O002 C00G C00H O003 -65.5(2) . . . . ?
O002 C00G C00H C00J 176.60(19) . . . . ?
O002 C00G C00N O006 -56.7(2) . . . . ?
O002 C00G C00N C00K -175.4(2) . . . . ?
O003 C00H C00J O004 62.0(2) . . . . ?
O003 C00H C00J C00I -178.95(19) . . . . ?
O005 C00K C00N O006 57.8(3) . . . . ?
O005 C00K C00N C00G 175.6(2) . . . . ?
O007 C00R C011 C010 175.8(3) . . . . ?
O007 C00R C011 O01C -56.5(4) . . . . ?
O007 C00R C011 O1 48.4(4) . . . . ?
O009 C00Q C010 C011 172.3(3) . . . . ?
O009 C00Q C010 O019 -62.0(4) . . . . ?
O009 C00Q C010 O2 44.3(4) . . . . ?
O00A C00O C00Q O009 68.0(3) . . . . ?
O00A C00O C00Q C010 -173.9(2) . . . . ?
O00B C00L C00O O00A -65.4(3) . . . . ?
O00B C00L C00O C00Q 177.2(2) . . . . ?
O00B C00L C00R O007 62.6(3) . . . . ?
O00B C00L C00R C011 -178.9(2) . . . . ?
C00G O002 C00P O008 -4.1(4) . . . . ?
C00G C00H C00J O004 -179.99(19) . . . . ?
C00G C00H C00J C00I -60.9(3) . . . . ?
C00H O003 C00S O00F -4.1(5) . . . . ?
C00H C00G C00N O006 62.9(2) . . . . ?
C00H C00G C00N C00K -55.7(3) . . . . ?
C00I O001 C00V O00E -9.4(9) . . . . ?
C00I O001 C00V O4 6.3(15) . . . . ?
C00I C00K C00N O006 -61.9(3) . . . . ?
C00I C00K C00N C00G 56.0(3) . . . . ?
C00J O004 C012 O00U 0.4(6) . . . . ?
C00J C00I C00K O005 -178.28(19) . . . . ?
C00J C00I C00K C00N -58.8(3) . . . . ?
C00K O005 C00Z O00M 0.3(5) . . . . ?
C00K C00I C00J O004 178.9(2) . . . . ?
C00K C00I C00J C00H 60.9(3) . . . . ?
C00L O00B C018 O00T 0.0(6) . . . . ?
C00L C00O C00Q O009 -174.4(2) . . . . ?
C00L C00O C00Q C010 -56.3(3) . . . . ?
C00L C00R C011 C010 59.0(4) . . . . ?
C00L C00R C011 O01C -173.3(3) . . . . ?
C00L C00R C011 O1 -68.4(4) . . . . ?
C00N O006 C01A O01B 14.1(15) . . . . ?
C00N O006 C01A O6 -22(4) . . . . ?
C00N C00G C00H O003 176.41(19) . . . . ?
C00N C00G C00H C00J 58.5(3) . . . . ?
C00O O00A C014 O00W 0.7(7) . . . . ?
C00O C00L C00R O007 -179.5(2) . . . . ?
C00O C00L C00R C011 -61.0(3) . . . . ?
C00O C00Q C010 C011 55.0(4) . . . . ?
C00O C00Q C010 O019 -179.3(3) . . . . ?
C00O C00Q C010 O2 -73.0(4) . . . . ?
C00P O002 C00G C00H 106.8(2) . . . . ?
C00P O002 C00G C00N -132.4(2) . . . . ?
C00Q O009 C00Y O00C -11.1(18) . . . . ?
C00Q O009 C00Y O5 13(3) . . . . ?
C00Q C010 C011 C00R -55.9(4) . . . . ?
C00Q C010 C011 O01C 170.1(4) . . . . ?
C00Q C010 C011 O1 68.4(4) . . . . ?
C00Q C010 O019 C1 122.4(7) . . . . ?
C00Q C010 O2 C2 -135.6(7) . . . . ?
C00R O007 C00X O00D -3.8(5) . . . . ?
C00R C00L C00O O00A 176.5(2) . . . . ?
C00R C00L C00O C00Q 59.1(3) . . . . ?
C00R C011 O01C C017 97.0(8) . . . . ?
C00R C011 O1 C3 -134.1(5) . . . . ?
C00S O003 C00H C00G 124.5(2) . . . . ?
C00S O003 C00H C00J -117.1(2) . . . . ?
C00V O001 C00I C00J 96.7(3) . . . . ?
C00V O001 C00I C00K -146.1(3) . . . . ?
C00X O007 C00R C00L -126.9(3) . . . . ?
C00X O007 C00R C011 114.3(3) . . . . ?
C00Y O009 C00Q C00O -132.5(3) . . . . ?
C00Y O009 C00Q C010 107.3(3) . . . . ?
C00Z O005 C00K C00I -111.5(3) . . . . ?
C00Z O005 C00K C00N 127.1(3) . . . . ?
C010 C011 O01C C017 -134.6(7) . . . . ?
C010 C011 O1 C3 101.3(6) . . . . ?
C010 O019 C1 O3A -8.6(17) . . . . ?
C010 O2 C2 O3 -1.9(18) . . . . ?
C011 C010 O019 C1 -111.3(7) . . . . ?
C011 C010 O2 C2 97.9(8) . . . . ?
C011 O1 C3 O01E 12.8(13) . . . . ?
C012 O004 C00J C00H -136.1(3) . . . . ?
C012 O004 C00J C00I 104.7(3) . . . . ?
C014 O00A C00O C00L 112.7(3) . . . . ?
C014 O00A C00O C00Q -128.7(3) . . . . ?
C018 O00B C00L C00O 126.3(3) . . . . ?
C018 O00B C00L C00R -114.7(3) . . . . ?
O019 C010 C011 C00R 175.5(4) . . . . ?
O019 C010 C011 O01C 41.4(6) . . . . ?
C01A O006 C00N C00G 122.5(3) . . . . ?
C01A O006 C00N C00K -118.4(3) . . . . ?
O2 C010 C011 C00R 71.1(4) . . . . ?
O2 C010 C011 O1 -164.6(4) . . . . ?
O10 C017 O01C C011 8.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
