# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cu_0406_15_0m
_database_code_depnum_ccdc_archive 'CCDC 2353954'
loop_
_audit_author_name
_audit_author_address
'Wen Bo Han'
;NAFU
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 O10'
_chemical_formula_sum            'C27 H30 O10'
_chemical_formula_weight         514.51
_chemical_absolute_configuration ad
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.16310(10)
_cell_length_b                   10.16310(10)
_cell_length_c                   46.4042(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4793.03(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      71.33
_cell_measurement_theta_min      3.81
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.1239.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            42574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.802
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4455
_reflns_number_total             4913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1615 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00L(H00L), C00P(H00P), C00S(H00S), C00T(H00T), C00V(H00V)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00U(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00W(H00E,H00F,H00H), C00X(H00I,H00J,H00K), C00Y(H00M,H00N,H00O), C00Z(H00R,
 H00U,H00W), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
2.e Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_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 0.6104(2) 0.9484(2) 0.32377(4) 0.0573(5) Uani 1 1 d . . . . .
O002 O 0.8768(2) 0.9629(2) 0.34392(4) 0.0632(5) Uani 1 1 d . . . . .
O003 O 0.6108(2) 1.1702(2) 0.28373(4) 0.0608(5) Uani 1 1 d . . . . .
O004 O 0.7972(2) 1.2408(2) 0.30969(5) 0.0658(5) Uani 1 1 d . . . . .
O005 O 0.5145(2) 0.7189(2) 0.30896(5) 0.0643(5) Uani 1 1 d . . . . .
O006 O 0.1879(2) 1.1328(2) 0.30912(5) 0.0664(5) Uani 1 1 d . . . . .
O007 O 0.0029(2) 0.9906(3) 0.28623(5) 0.0674(6) Uani 1 1 d . . . . .
H007 H 0.030038 1.051977 0.296787 0.101 Uiso 1 1 calc R U . . .
O008 O 0.8415(2) 0.9478(3) 0.39304(5) 0.0696(6) Uani 1 1 d . . . . .
O009 O 0.0863(3) 0.5478(3) 0.26598(5) 0.0722(6) Uani 1 1 d . . . . .
O00A O 0.4093(3) 1.1189(3) 0.38157(5) 0.0754(6) Uani 1 1 d . . . . .
C00B C 0.4381(3) 0.8106(3) 0.30799(6) 0.0564(6) Uani 1 1 d . . . . .
C00C C 0.4813(3) 0.9458(3) 0.31634(6) 0.0561(6) Uani 1 1 d . . . . .
C00D C 0.0876(3) 0.8897(3) 0.28742(6) 0.0618(7) Uani 1 1 d . . . . .
C00E C 0.1339(4) 0.6624(3) 0.27700(6) 0.0633(7) Uani 1 1 d . . . . .
C00F C 0.4004(3) 1.0498(3) 0.31668(6) 0.0571(6) Uani 1 1 d . . . . .
C00G C 0.5684(3) 1.1665(3) 0.34504(6) 0.0597(6) Uani 1 1 d . . . . .
H00G H 0.611494 1.254197 0.347571 0.072 Uiso 1 1 calc R U . . .
C00H C 0.3009(3) 0.7979(3) 0.29790(6) 0.0566(6) Uani 1 1 d . . . . .
C00I C 0.2614(3) 1.0353(3) 0.30816(6) 0.0589(6) Uani 1 1 d . . . . .
C00J C 0.9267(4) 0.9031(4) 0.37006(7) 0.0665(8) Uani 1 1 d . . . . .
C00K C 0.5235(4) 1.1191(3) 0.37504(7) 0.0647(7) Uani 1 1 d . . . . .
C00L C 0.7164(3) 1.1351(3) 0.30199(6) 0.0596(6) Uani 1 1 d . . . . .
H00L H 0.771584 1.068139 0.291811 0.071 Uiso 1 1 calc R U . . .
C00M C 0.6684(3) 1.0748(3) 0.33061(6) 0.0570(6) Uani 1 1 d . . . . .
C00N C 0.6319(4) 1.0749(4) 0.39546(7) 0.0691(8) Uani 1 1 d . . . . .
H00A H 0.681101 1.152203 0.402704 0.083 Uiso 1 1 calc R U . . .
H00B H 0.593453 1.027958 0.412143 0.083 Uiso 1 1 calc R U . . .
C00O C 0.2164(3) 0.9069(3) 0.29816(6) 0.0586(6) Uani 1 1 d . . . . .
C00P C 0.7772(3) 1.0507(3) 0.35242(6) 0.0600(6) Uani 1 1 d . . . . .
H00P H 0.817795 1.136717 0.357903 0.072 Uiso 1 1 calc R U . . .
C00Q C 0.2603(3) 0.6767(3) 0.28771(6) 0.0615(7) Uani 1 1 d . . . . .
H00Q H 0.318725 0.603778 0.288039 0.074 Uiso 1 1 calc R U . . .
C00R C 0.0443(3) 0.7678(4) 0.27683(6) 0.0631(7) Uani 1 1 d . . . . .
C00S C 0.7227(3) 0.9849(4) 0.37911(6) 0.0636(7) Uani 1 1 d . . . . .
H00S H 0.673482 0.903923 0.373348 0.076 Uiso 1 1 calc R U . . .
C00T C 0.4541(3) 1.1842(3) 0.32364(7) 0.0605(7) Uani 1 1 d . . . . .
H00T H 0.383730 1.240228 0.332388 0.073 Uiso 1 1 calc R U . . .
C00U C -0.0933(3) 0.7475(4) 0.26582(7) 0.0693(8) Uani 1 1 d . . . . .
H00C H -0.091256 0.684493 0.249566 0.083 Uiso 1 1 calc R U . . .
H00D H -0.127841 0.832184 0.258462 0.083 Uiso 1 1 calc R U . . .
C00V C 0.5061(3) 1.2485(3) 0.29584(7) 0.0629(7) Uani 1 1 d . . . . .
H00V H 0.432126 1.245355 0.281648 0.075 Uiso 1 1 calc R U . . .
C00W C 0.1757(4) 0.4393(4) 0.26345(8) 0.0754(9) Uani 1 1 d . . . . .
H00E H 0.255849 0.468404 0.253575 0.113 Uiso 1 1 calc R U . . .
H00F H 0.134166 0.368619 0.252341 0.113 Uiso 1 1 calc R U . . .
H00H H 0.198335 0.406787 0.282705 0.113 Uiso 1 1 calc R U . . .
C00X C 0.5418(4) 1.3939(3) 0.29939(8) 0.0728(8) Uani 1 1 d . . . . .
H00I H 0.616615 1.402119 0.312586 0.109 Uiso 1 1 calc R U . . .
H00J H 0.466176 1.441761 0.307259 0.109 Uiso 1 1 calc R U . . .
H00K H 0.565427 1.430954 0.280590 0.109 Uiso 1 1 calc R U . . .
C00Y C -0.1845(4) 0.6960(4) 0.28883(8) 0.0730(8) Uani 1 1 d . . . . .
H00M H -0.271537 0.679673 0.280467 0.110 Uiso 1 1 calc R U . . .
H00N H -0.192182 0.761199 0.304309 0.110 Uiso 1 1 calc R U . . .
H00O H -0.149142 0.613799 0.296672 0.110 Uiso 1 1 calc R U . . .
C00Z C 0.8644(4) 1.2983(4) 0.28604(8) 0.0749(9) Uani 1 1 d . . . . .
H00R H 0.801494 1.346453 0.273994 0.112 Uiso 1 1 calc R U . . .
H00U H 0.906392 1.229048 0.274589 0.112 Uiso 1 1 calc R U . . .
H00W H 0.931614 1.359149 0.293216 0.112 Uiso 1 1 calc R U . . .
C010 C 0.9185(5) 0.7553(4) 0.36625(8) 0.0797(10) Uani 1 1 d . . . . .
H01A H 0.826172 0.729236 0.364065 0.120 Uiso 1 1 calc R U . . .
H01B H 0.956017 0.711678 0.383192 0.120 Uiso 1 1 calc R U . . .
H01C H 0.967870 0.729403 0.349023 0.120 Uiso 1 1 calc R U . . .
C011 C 1.0645(4) 0.9526(5) 0.37610(8) 0.0796(10) Uani 1 1 d . . . . .
H01D H 1.124504 0.920190 0.361174 0.119 Uiso 1 1 calc R U . . .
H01E H 1.093462 0.920651 0.394984 0.119 Uiso 1 1 calc R U . . .
H01F H 1.064602 1.049029 0.376040 0.119 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
O001 C00C 1.357(4) . ?
O001 C00M 1.448(4) . ?
O002 C00J 1.449(4) . ?
O002 C00P 1.406(4) . ?
O003 C00L 1.414(4) . ?
O003 C00V 1.443(4) . ?
O004 C00L 1.398(4) . ?
O004 C00Z 1.418(4) . ?
O005 C00B 1.214(4) . ?
O006 C00I 1.242(4) . ?
O007 H007 0.8400 . ?
O007 C00D 1.340(4) . ?
O008 C00J 1.447(4) . ?
O008 C00S 1.421(4) . ?
O009 C00E 1.362(4) . ?
O009 C00W 1.434(5) . ?
O00A C00K 1.199(5) . ?
C00B C00C 1.494(4) . ?
C00B C00H 1.476(4) . ?
C00C C00F 1.339(4) . ?
C00D C00O 1.411(4) . ?
C00D C00R 1.404(5) . ?
C00E C00Q 1.385(5) . ?
C00E C00R 1.405(5) . ?
C00F C00I 1.474(4) . ?
C00F C00T 1.506(4) . ?
C00G H00G 1.0000 . ?
C00G C00K 1.542(4) . ?
C00G C00M 1.533(4) . ?
C00G C00T 1.539(4) . ?
C00H C00O 1.401(4) . ?
C00H C00Q 1.382(4) . ?
C00I C00O 1.458(5) . ?
C00J C010 1.515(6) . ?
C00J C011 1.514(5) . ?
C00K C00N 1.521(5) . ?
C00L H00L 1.0000 . ?
C00L C00M 1.542(4) . ?
C00M C00P 1.519(4) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00S 1.505(5) . ?
C00P H00P 1.0000 . ?
C00P C00S 1.512(4) . ?
C00Q H00Q 0.9500 . ?
C00R C00U 1.503(5) . ?
C00S H00S 1.0000 . ?
C00T H00T 1.0000 . ?
C00T C00V 1.539(5) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C00Y 1.508(5) . ?
C00V H00V 1.0000 . ?
C00V C00X 1.530(5) . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00X H00J 0.9800 . ?
C00X H00K 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Z H00R 0.9800 . ?
C00Z H00U 0.9800 . ?
C00Z H00W 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 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
C00C O001 C00M 117.8(2) . . ?
C00P O002 C00J 106.5(2) . . ?
C00L O003 C00V 117.8(2) . . ?
C00L O004 C00Z 113.7(3) . . ?
C00D O007 H007 109.5 . . ?
C00S O008 C00J 104.9(2) . . ?
C00E O009 C00W 117.6(3) . . ?
O005 C00B C00C 120.6(3) . . ?
O005 C00B C00H 123.3(3) . . ?
C00H C00B C00C 116.1(3) . . ?
O001 C00C C00B 111.6(3) . . ?
C00F C00C O001 125.1(3) . . ?
C00F C00C C00B 123.3(3) . . ?
O007 C00D C00O 121.1(3) . . ?
O007 C00D C00R 117.3(3) . . ?
C00R C00D C00O 121.6(3) . . ?
O009 C00E C00Q 123.6(3) . . ?
O009 C00E C00R 114.8(3) . . ?
C00Q C00E C00R 121.5(3) . . ?
C00C C00F C00I 120.4(3) . . ?
C00C C00F C00T 119.8(3) . . ?
C00I C00F C00T 119.7(3) . . ?
C00K C00G H00G 107.6 . . ?
C00M C00G H00G 107.6 . . ?
C00M C00G C00K 113.6(3) . . ?
C00M C00G C00T 106.8(2) . . ?
C00T C00G H00G 107.6 . . ?
C00T C00G C00K 113.3(3) . . ?
C00O C00H C00B 120.5(3) . . ?
C00Q C00H C00B 117.9(3) . . ?
C00Q C00H C00O 121.6(3) . . ?
O006 C00I C00F 119.1(3) . . ?
O006 C00I C00O 122.4(3) . . ?
C00O C00I C00F 118.4(3) . . ?
O002 C00J C010 107.4(3) . . ?
O002 C00J C011 109.8(3) . . ?
O008 C00J O002 106.0(3) . . ?
O008 C00J C010 111.4(3) . . ?
O008 C00J C011 108.2(3) . . ?
C011 C00J C010 113.7(3) . . ?
O00A C00K C00G 121.0(3) . . ?
O00A C00K C00N 122.9(3) . . ?
C00N C00K C00G 116.1(3) . . ?
O003 C00L H00L 108.3 . . ?
O003 C00L C00M 112.1(2) . . ?
O004 C00L O003 113.9(3) . . ?
O004 C00L H00L 108.3 . . ?
O004 C00L C00M 105.7(2) . . ?
C00M C00L H00L 108.3 . . ?
O001 C00M C00G 111.4(2) . . ?
O001 C00M C00L 107.0(2) . . ?
O001 C00M C00P 107.4(2) . . ?
C00G C00M C00L 110.2(3) . . ?
C00P C00M C00G 106.9(2) . . ?
C00P C00M C00L 114.0(3) . . ?
C00K C00N H00A 110.1 . . ?
C00K C00N H00B 110.1 . . ?
H00A C00N H00B 108.4 . . ?
C00S C00N C00K 108.0(3) . . ?
C00S C00N H00A 110.1 . . ?
C00S C00N H00B 110.1 . . ?
C00D C00O C00I 120.9(3) . . ?
C00H C00O C00D 117.9(3) . . ?
C00H C00O C00I 121.2(3) . . ?
O002 C00P C00M 116.1(2) . . ?
O002 C00P H00P 109.2 . . ?
O002 C00P C00S 102.3(3) . . ?
C00M C00P H00P 109.2 . . ?
C00S C00P C00M 110.5(3) . . ?
C00S C00P H00P 109.2 . . ?
C00E C00Q H00Q 120.2 . . ?
C00H C00Q C00E 119.5(3) . . ?
C00H C00Q H00Q 120.2 . . ?
C00D C00R C00E 117.9(3) . . ?
C00D C00R C00U 122.1(3) . . ?
C00E C00R C00U 120.0(3) . . ?
O008 C00S C00N 117.0(3) . . ?
O008 C00S C00P 100.3(3) . . ?
O008 C00S H00S 109.2 . . ?
C00N C00S C00P 111.7(3) . . ?
C00N C00S H00S 109.2 . . ?
C00P C00S H00S 109.2 . . ?
C00F C00T C00G 107.8(3) . . ?
C00F C00T H00T 110.1 . . ?
C00F C00T C00V 109.2(3) . . ?
C00G C00T H00T 110.1 . . ?
C00G C00T C00V 109.4(3) . . ?
C00V C00T H00T 110.1 . . ?
C00R C00U H00C 109.1 . . ?
C00R C00U H00D 109.1 . . ?
C00R C00U C00Y 112.3(3) . . ?
H00C C00U H00D 107.9 . . ?
C00Y C00U H00C 109.1 . . ?
C00Y C00U H00D 109.1 . . ?
O003 C00V C00T 110.2(3) . . ?
O003 C00V H00V 106.3 . . ?
O003 C00V C00X 113.5(3) . . ?
C00T C00V H00V 106.3 . . ?
C00X C00V C00T 113.6(3) . . ?
C00X C00V H00V 106.3 . . ?
O009 C00W H00E 109.5 . . ?
O009 C00W H00F 109.5 . . ?
O009 C00W H00H 109.5 . . ?
H00E C00W H00F 109.5 . . ?
H00E C00W H00H 109.5 . . ?
H00F C00W H00H 109.5 . . ?
C00V C00X H00I 109.5 . . ?
C00V C00X H00J 109.5 . . ?
C00V C00X H00K 109.5 . . ?
H00I C00X H00J 109.5 . . ?
H00I C00X H00K 109.5 . . ?
H00J C00X H00K 109.5 . . ?
C00U C00Y H00M 109.5 . . ?
C00U C00Y H00N 109.5 . . ?
C00U C00Y H00O 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
H00M C00Y H00O 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
O004 C00Z H00R 109.5 . . ?
O004 C00Z H00U 109.5 . . ?
O004 C00Z H00W 109.5 . . ?
H00R C00Z H00U 109.5 . . ?
H00R C00Z H00W 109.5 . . ?
H00U C00Z H00W 109.5 . . ?
C00J C010 H01A 109.5 . . ?
C00J C010 H01B 109.5 . . ?
C00J C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00J C011 H01D 109.5 . . ?
C00J C011 H01E 109.5 . . ?
C00J C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 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
O001 C00C C00F C00I -180.0(3) . . . . ?
O001 C00C C00F C00T 4.6(5) . . . . ?
O001 C00M C00P O002 57.3(3) . . . . ?
O001 C00M C00P C00S -58.6(3) . . . . ?
O002 C00P C00S O008 44.0(3) . . . . ?
O002 C00P C00S C00N 168.6(3) . . . . ?
O003 C00L C00M O001 68.4(3) . . . . ?
O003 C00L C00M C00G -52.9(3) . . . . ?
O003 C00L C00M C00P -173.0(3) . . . . ?
O004 C00L C00M O001 -167.0(2) . . . . ?
O004 C00L C00M C00G 71.7(3) . . . . ?
O004 C00L C00M C00P -48.4(3) . . . . ?
O005 C00B C00C O001 1.6(4) . . . . ?
O005 C00B C00C C00F -177.6(3) . . . . ?
O005 C00B C00H C00O 178.0(3) . . . . ?
O005 C00B C00H C00Q -3.4(4) . . . . ?
O006 C00I C00O C00D 3.8(5) . . . . ?
O006 C00I C00O C00H -178.6(3) . . . . ?
O007 C00D C00O C00H -178.0(3) . . . . ?
O007 C00D C00O C00I -0.3(4) . . . . ?
O007 C00D C00R C00E 177.8(3) . . . . ?
O007 C00D C00R C00U -2.9(4) . . . . ?
O009 C00E C00Q C00H 178.6(3) . . . . ?
O009 C00E C00R C00D -178.9(3) . . . . ?
O009 C00E C00R C00U 1.7(4) . . . . ?
O00A C00K C00N C00S 133.8(4) . . . . ?
C00B C00C C00F C00I -0.9(4) . . . . ?
C00B C00C C00F C00T -176.3(3) . . . . ?
C00B C00H C00O C00D 178.1(3) . . . . ?
C00B C00H C00O C00I 0.4(4) . . . . ?
C00B C00H C00Q C00E -177.5(3) . . . . ?
C00C O001 C00M C00G 33.2(3) . . . . ?
C00C O001 C00M C00L -87.3(3) . . . . ?
C00C O001 C00M C00P 149.9(2) . . . . ?
C00C C00B C00H C00O -3.9(4) . . . . ?
C00C C00B C00H C00Q 174.7(3) . . . . ?
C00C C00F C00I O006 178.8(3) . . . . ?
C00C C00F C00I C00O -2.8(4) . . . . ?
C00C C00F C00T C00G -32.2(4) . . . . ?
C00C C00F C00T C00V 86.6(3) . . . . ?
C00D C00R C00U C00Y -93.6(4) . . . . ?
C00E C00R C00U C00Y 85.7(4) . . . . ?
C00F C00I C00O C00D -174.6(3) . . . . ?
C00F C00I C00O C00H 3.0(4) . . . . ?
C00F C00T C00V O003 -60.9(3) . . . . ?
C00F C00T C00V C00X 170.3(3) . . . . ?
C00G C00K C00N C00S -46.9(4) . . . . ?
C00G C00M C00P O002 177.0(3) . . . . ?
C00G C00M C00P C00S 61.1(3) . . . . ?
C00G C00T C00V O003 56.8(3) . . . . ?
C00G C00T C00V C00X -71.9(3) . . . . ?
C00H C00B C00C O001 -176.6(2) . . . . ?
C00H C00B C00C C00F 4.2(4) . . . . ?
C00I C00F C00T C00G 152.4(3) . . . . ?
C00I C00F C00T C00V -88.8(3) . . . . ?
C00J O002 C00P C00M -151.4(3) . . . . ?
C00J O002 C00P C00S -31.0(3) . . . . ?
C00J O008 C00S C00N -160.8(3) . . . . ?
C00J O008 C00S C00P -39.9(3) . . . . ?
C00K C00G C00M O001 66.1(3) . . . . ?
C00K C00G C00M C00L -175.3(3) . . . . ?
C00K C00G C00M C00P -50.9(3) . . . . ?
C00K C00G C00T C00F -68.7(3) . . . . ?
C00K C00G C00T C00V 172.7(3) . . . . ?
C00K C00N C00S O008 171.1(3) . . . . ?
C00K C00N C00S C00P 56.3(4) . . . . ?
C00L O003 C00V C00T -52.1(3) . . . . ?
C00L O003 C00V C00X 76.7(4) . . . . ?
C00L C00M C00P O002 -61.0(4) . . . . ?
C00L C00M C00P C00S -176.9(3) . . . . ?
C00M O001 C00C C00B 176.1(2) . . . . ?
C00M O001 C00C C00F -4.7(4) . . . . ?
C00M C00G C00K O00A -133.9(3) . . . . ?
C00M C00G C00K C00N 46.8(4) . . . . ?
C00M C00G C00T C00F 57.2(3) . . . . ?
C00M C00G C00T C00V -61.5(3) . . . . ?
C00M C00P C00S O008 168.3(3) . . . . ?
C00M C00P C00S C00N -67.1(4) . . . . ?
C00O C00D C00R C00E -0.5(4) . . . . ?
C00O C00D C00R C00U 178.9(3) . . . . ?
C00O C00H C00Q C00E 1.1(4) . . . . ?
C00P O002 C00J O008 6.8(3) . . . . ?
C00P O002 C00J C010 125.9(3) . . . . ?
C00P O002 C00J C011 -109.9(3) . . . . ?
C00Q C00E C00R C00D 1.1(5) . . . . ?
C00Q C00E C00R C00U -178.2(3) . . . . ?
C00Q C00H C00O C00D -0.5(4) . . . . ?
C00Q C00H C00O C00I -178.1(3) . . . . ?
C00R C00D C00O C00H 0.1(4) . . . . ?
C00R C00D C00O C00I 177.8(3) . . . . ?
C00R C00E C00Q C00H -1.4(5) . . . . ?
C00S O008 C00J O002 22.0(4) . . . . ?
C00S O008 C00J C010 -94.4(3) . . . . ?
C00S O008 C00J C011 139.8(3) . . . . ?
C00T C00F C00I O006 -5.8(4) . . . . ?
C00T C00F C00I C00O 172.6(3) . . . . ?
C00T C00G C00K O00A -11.8(4) . . . . ?
C00T C00G C00K C00N 168.9(3) . . . . ?
C00T C00G C00M O001 -59.6(3) . . . . ?
C00T C00G C00M C00L 59.0(3) . . . . ?
C00T C00G C00M C00P -176.7(3) . . . . ?
C00V O003 C00L O004 -69.8(3) . . . . ?
C00V O003 C00L C00M 50.1(4) . . . . ?
C00W O009 C00E C00Q -4.8(5) . . . . ?
C00W O009 C00E C00R 175.2(3) . . . . ?
C00Z O004 C00L O003 -64.2(4) . . . . ?
C00Z O004 C00L C00M 172.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
