# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cu_0307_10_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2fnqmg
_database_code_depnum_ccdc_archive 'CCDC 2254246'
loop_
_audit_author_name
_audit_author_address
'Jun Cao'
;University of Macau
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H44 O9, C H4 O'
_chemical_formula_sum            'C34 H48 O10'
_chemical_formula_weight         616.72
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3050(2)
_cell_length_b                   18.9835(5)
_cell_length_c                   10.5728(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7180(10)
_cell_angle_gamma                90
_cell_volume                     1625.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.64
_cell_measurement_theta_min      4.66
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.1273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15933
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.821
_diffrn_reflns_theta_min         4.287
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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         0.817
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                5751
_reflns_number_total             6226
_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         0.420
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 2358 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.086
_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)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1582
_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:
 C00D(H00D), C00S(H00S)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00I(H00C,H00E), C00U(H00F,H00G), C010(H01A,H01B), C013(H01F,
 H01G), C014(H01H,H01I), C016(H01M,H01N)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00T(H00T)
2.d Idealised Me refined as rotating group:
 C00V(H00H,H00I,H00J), C00X(H00K,H00L,H00M), C00Z(H00N,H00Q,H00R), C011(H01U,
 H01V,H01W), C012(H01C,H01D,H01E), C015(H01J,H01K,H01L), C017(H01O,H01P,H01Q),
 C018(H01R,H01S,H01T)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001), O004(H004), O006(H006), O008(H008), O009(H009)
;
_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 1.1864(3) 0.54194(14) 1.0019(3) 0.0529(5) Uani 1 1 d . . . . .
H001 H 1.199819 0.579177 0.962515 0.079 Uiso 1 1 calc R U . . .
O002 O 0.3919(3) 0.70720(14) 0.7087(3) 0.0579(6) Uani 1 1 d . . . . .
O003 O 0.3444(3) 0.64539(13) 0.8693(2) 0.0525(5) Uani 1 1 d . . . . .
O004 O 0.4551(3) 0.45951(14) 1.0511(2) 0.0511(5) Uani 1 1 d . . . . .
H004 H 0.371262 0.485217 1.028909 0.077 Uiso 1 1 calc R U . . .
O005 O 0.0449(3) 0.41717(15) 0.7939(3) 0.0557(6) Uani 1 1 d . . . . .
O006 O -0.2677(4) 0.38050(15) 0.2161(3) 0.0620(6) Uani 1 1 d . . . . .
H006 H -0.219928 0.343667 0.199820 0.093 Uiso 1 1 calc R U . . .
O007 O 0.3559(3) 0.33241(14) 0.7844(3) 0.0547(6) Uani 1 1 d . . . . .
O008 O -0.3648(3) 0.50994(17) 0.2783(3) 0.0636(7) Uani 1 1 d . . . . .
H008 H -0.408268 0.482226 0.218553 0.095 Uiso 1 1 calc R U . . .
O009 O -0.1416(4) 0.26401(16) 0.1332(3) 0.0693(7) Uani 1 1 d . . . . .
H009 H -0.216590 0.233881 0.129479 0.104 Uiso 1 1 calc R U . . .
O00A O 0.0823(4) 0.59143(16) 0.6531(3) 0.0693(8) Uani 1 1 d . . . . .
C00B C 0.3901(4) 0.64537(19) 0.7677(3) 0.0497(7) Uani 1 1 d . . . . .
C00C C 0.5416(4) 0.47101(18) 0.8436(3) 0.0482(7) Uani 1 1 d . . . . .
C00D C 0.6577(4) 0.53158(18) 0.9092(4) 0.0492(7) Uani 1 1 d . . . . .
H00D H 0.604416 0.554823 0.974347 0.059 Uiso 1 1 calc R U . . .
C00E C -0.2270(4) 0.4803(2) 0.3503(3) 0.0526(7) Uani 1 1 d . . . . .
C00F C 1.1106(4) 0.5583(2) 1.1081(3) 0.0516(7) Uani 1 1 d . . . . .
C00G C -0.1738(4) 0.4130(2) 0.3205(3) 0.0531(7) Uani 1 1 d . . . . .
C00H C 0.8314(4) 0.50940(19) 0.9783(4) 0.0511(7) Uani 1 1 d . . . . .
H00A H 0.892562 0.492728 0.913488 0.061 Uiso 1 1 calc R U . . .
H00B H 0.824375 0.469857 1.037855 0.061 Uiso 1 1 calc R U . . .
C00I C 0.6515(4) 0.58324(19) 0.7969(4) 0.0522(7) Uani 1 1 d . . . . .
H00C H 0.727570 0.568221 0.741907 0.063 Uiso 1 1 calc R U . . .
H00E H 0.682586 0.631247 0.830001 0.063 Uiso 1 1 calc R U . . .
C00J C 0.1895(4) 0.42955(19) 0.8019(3) 0.0497(7) Uani 1 1 d . . . . .
C00K C 0.3252(4) 0.38136(19) 0.8802(3) 0.0509(7) Uani 1 1 d . . . . .
C00L C 0.1064(4) 0.52933(19) 0.6405(4) 0.0521(7) Uani 1 1 d . . . . .
C00M C 0.4213(5) 0.7181(2) 0.5768(4) 0.0583(8) Uani 1 1 d . . . . .
C00N C 0.2425(4) 0.49064(19) 0.7337(3) 0.0489(7) Uani 1 1 d . . . . .
C00O C -0.0306(5) 0.3847(2) 0.3962(4) 0.0554(8) Uani 1 1 d . . . . .
H00O H 0.005373 0.339386 0.375770 0.067 Uiso 1 1 calc R U . . .
C00P C -0.1344(4) 0.51696(19) 0.4547(4) 0.0518(7) Uani 1 1 d . . . . .
H00P H -0.168727 0.562618 0.474499 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.4006(4) 0.51260(18) 0.7616(3) 0.0483(7) Uani 1 1 d . . . . .
C00R C 0.0091(4) 0.48766(19) 0.5314(3) 0.0497(7) Uani 1 1 d . . . . .
C00S C 0.4829(4) 0.42243(19) 0.9410(3) 0.0485(7) Uani 1 1 d . . . . .
H00S H 0.572261 0.387206 0.972480 0.058 Uiso 1 1 calc R U . . .
C00T C 0.0608(4) 0.4214(2) 0.5009(3) 0.0525(7) Uani 1 1 d . . . . .
H00T H 0.158606 0.401271 0.551878 0.063 Uiso 1 1 calc R U . . .
C00U C 0.9252(4) 0.57057(19) 1.0552(4) 0.0529(7) Uani 1 1 d . . . . .
H00F H 0.873737 0.581111 1.129069 0.063 Uiso 1 1 calc R U . . .
H00G H 0.911419 0.612725 0.998698 0.063 Uiso 1 1 calc R U . . .
C00V C 1.1891(5) 0.6248(2) 1.1764(5) 0.0660(10) Uani 1 1 d . . . . .
H00H H 1.308325 0.617625 1.206178 0.099 Uiso 1 1 calc R U . . .
H00I H 1.140664 0.634872 1.250994 0.099 Uiso 1 1 calc R U . . .
H00J H 1.168829 0.664566 1.115855 0.099 Uiso 1 1 calc R U . . .
C00W C 0.2872(5) 0.2626(2) 0.7999(4) 0.0577(8) Uani 1 1 d . . . . .
C00X C 0.6255(4) 0.4269(2) 0.7534(4) 0.0521(7) Uani 1 1 d . . . . .
H00K H 0.543578 0.395937 0.699648 0.078 Uiso 1 1 calc R U . . .
H00L H 0.713711 0.398282 0.805874 0.078 Uiso 1 1 calc R U . . .
H00M H 0.672287 0.458429 0.697515 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.4670(4) 0.58166(19) 0.7175(3) 0.0514(7) Uani 1 1 d . . . . .
C00Z C 0.5173(6) 0.7867(2) 0.5874(5) 0.0697(10) Uani 1 1 d . . . . .
H00N H 0.452317 0.824396 0.615134 0.105 Uiso 1 1 calc R U . . .
H00Q H 0.539774 0.798579 0.502698 0.105 Uiso 1 1 calc R U . . .
H00R H 0.621895 0.781312 0.651027 0.105 Uiso 1 1 calc R U . . .
C010 C 0.5187(5) 0.6565(2) 0.5374(4) 0.0585(8) Uani 1 1 d . . . . .
H01A H 0.512410 0.658753 0.442891 0.070 Uiso 1 1 calc R U . . .
H01B H 0.636206 0.661004 0.582196 0.070 Uiso 1 1 calc R U . . .
C011 C 0.0115(6) 0.2342(3) 0.1935(6) 0.0763(12) Uani 1 1 d . . . . .
H01U H 0.030599 0.191547 0.146664 0.114 Uiso 1 1 calc R U . . .
H01V H 0.010406 0.222049 0.283429 0.114 Uiso 1 1 calc R U . . .
H01W H 0.099890 0.268218 0.192424 0.114 Uiso 1 1 calc R U . . .
C012 C 1.1431(4) 0.4958(2) 1.1997(4) 0.0594(8) Uani 1 1 d . . . . .
H01C H 1.095927 0.453181 1.153667 0.089 Uiso 1 1 calc R U . . .
H01D H 1.091852 0.504168 1.273462 0.089 Uiso 1 1 calc R U . . .
H01E H 1.262340 0.489648 1.231070 0.089 Uiso 1 1 calc R U . . .
C013 C 0.4540(4) 0.5855(2) 0.5705(3) 0.0536(7) Uani 1 1 d . . . . .
H01F H 0.519601 0.547151 0.543096 0.064 Uiso 1 1 calc R U . . .
H01G H 0.337546 0.579762 0.523998 0.064 Uiso 1 1 calc R U . . .
C014 C 0.1857(5) 0.2727(2) 0.9032(4) 0.0620(9) Uani 1 1 d . . . . .
H01H H 0.068299 0.281735 0.862545 0.074 Uiso 1 1 calc R U . . .
H01I H 0.192873 0.230536 0.959297 0.074 Uiso 1 1 calc R U . . .
C015 C 0.2508(6) 0.7260(3) 0.4888(5) 0.0708(10) Uani 1 1 d . . . . .
H01J H 0.186921 0.682942 0.492377 0.106 Uiso 1 1 calc R U . . .
H01K H 0.261686 0.734135 0.399571 0.106 Uiso 1 1 calc R U . . .
H01L H 0.193838 0.766095 0.517896 0.106 Uiso 1 1 calc R U . . .
C016 C 0.2638(5) 0.3367(2) 0.9813(4) 0.0568(8) Uani 1 1 d . . . . .
H01M H 0.356438 0.322469 1.052744 0.068 Uiso 1 1 calc R U . . .
H01N H 0.181340 0.362799 1.017879 0.068 Uiso 1 1 calc R U . . .
C017 C 0.4324(6) 0.2136(3) 0.8410(6) 0.0745(11) Uani 1 1 d . . . . .
H01O H 0.510552 0.220719 0.784907 0.112 Uiso 1 1 calc R U . . .
H01P H 0.393598 0.164663 0.833603 0.112 Uiso 1 1 calc R U . . .
H01Q H 0.487416 0.223421 0.931149 0.112 Uiso 1 1 calc R U . . .
C018 C 0.1812(6) 0.2412(2) 0.6698(5) 0.0665(10) Uani 1 1 d . . . . .
H01R H 0.090319 0.274780 0.644254 0.100 Uiso 1 1 calc R U . . .
H01S H 0.136216 0.193932 0.676712 0.100 Uiso 1 1 calc R U . . .
H01T H 0.248528 0.240870 0.604471 0.100 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 H001 0.8400 . ?
O001 C00F 1.438(4) . ?
O002 C00B 1.331(4) . ?
O002 C00M 1.482(5) . ?
O003 C00B 1.216(4) . ?
O004 H004 0.8400 . ?
O004 C00S 1.422(4) . ?
O005 C00J 1.208(4) . ?
O006 H006 0.8400 . ?
O006 C00G 1.352(4) . ?
O007 C00K 1.438(4) . ?
O007 C00W 1.466(4) . ?
O008 H008 0.8400 . ?
O008 C00E 1.350(4) . ?
O009 H009 0.8400 . ?
O009 C011 1.410(6) . ?
O00A C00L 1.208(5) . ?
C00B C00Y 1.517(5) . ?
C00C C00D 1.561(5) . ?
C00C C00Q 1.516(5) . ?
C00C C00S 1.540(5) . ?
C00C C00X 1.546(5) . ?
C00D H00D 1.0000 . ?
C00D C00H 1.526(4) . ?
C00D C00I 1.532(5) . ?
C00E C00G 1.410(5) . ?
C00E C00P 1.386(5) . ?
C00F C00U 1.535(5) . ?
C00F C00V 1.527(5) . ?
C00F C012 1.519(6) . ?
C00G C00O 1.387(5) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H C00U 1.529(5) . ?
C00I H00C 0.9900 . ?
C00I H00E 0.9900 . ?
C00I C00Y 1.576(4) . ?
C00J C00K 1.543(5) . ?
C00J C00N 1.482(5) . ?
C00K C00S 1.538(4) . ?
C00K C016 1.537(5) . ?
C00L C00N 1.516(5) . ?
C00L C00R 1.483(5) . ?
C00M C00Z 1.517(6) . ?
C00M C010 1.532(6) . ?
C00M C015 1.521(6) . ?
C00N C00Q 1.347(5) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.385(5) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.400(5) . ?
C00Q C00Y 1.534(5) . ?
C00R C00T 1.390(5) . ?
C00S H00S 1.0000 . ?
C00T H00T 0.9500 . ?
C00U H00F 0.9900 . ?
C00U H00G 0.9900 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00V H00J 0.9800 . ?
C00W C014 1.532(6) . ?
C00W C017 1.510(6) . ?
C00W C018 1.517(6) . ?
C00X H00K 0.9800 . ?
C00X H00L 0.9800 . ?
C00X H00M 0.9800 . ?
C00Y C013 1.536(5) . ?
C00Z H00N 0.9800 . ?
C00Z H00Q 0.9800 . ?
C00Z H00R 0.9800 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C013 1.519(6) . ?
C011 H01U 0.9800 . ?
C011 H01V 0.9800 . ?
C011 H01W 0.9800 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 H01I 0.9900 . ?
C014 C016 1.531(6) . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C017 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 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
C00F O001 H001 109.5 . . ?
C00B O002 C00M 125.9(3) . . ?
C00S O004 H004 109.5 . . ?
C00G O006 H006 109.5 . . ?
C00K O007 C00W 111.8(3) . . ?
C00E O008 H008 109.5 . . ?
C011 O009 H009 109.5 . . ?
O002 C00B C00Y 119.3(3) . . ?
O003 C00B O002 116.9(3) . . ?
O003 C00B C00Y 123.2(3) . . ?
C00Q C00C C00D 101.2(3) . . ?
C00Q C00C C00S 112.1(3) . . ?
C00Q C00C C00X 109.0(3) . . ?
C00S C00C C00D 113.6(3) . . ?
C00S C00C C00X 109.9(3) . . ?
C00X C00C C00D 110.8(3) . . ?
C00C C00D H00D 107.9 . . ?
C00H C00D C00C 115.8(3) . . ?
C00H C00D H00D 107.9 . . ?
C00H C00D C00I 114.5(3) . . ?
C00I C00D C00C 102.4(3) . . ?
C00I C00D H00D 107.9 . . ?
O008 C00E C00G 121.4(3) . . ?
O008 C00E C00P 119.5(3) . . ?
C00P C00E C00G 119.1(3) . . ?
O001 C00F C00U 109.0(3) . . ?
O001 C00F C00V 109.5(3) . . ?
O001 C00F C012 106.4(3) . . ?
C00V C00F C00U 109.7(3) . . ?
C012 C00F C00U 111.9(3) . . ?
C012 C00F C00V 110.3(3) . . ?
O006 C00G C00E 116.3(3) . . ?
O006 C00G C00O 124.1(3) . . ?
C00O C00G C00E 119.6(3) . . ?
C00D C00H H00A 109.4 . . ?
C00D C00H H00B 109.4 . . ?
C00D C00H C00U 111.2(3) . . ?
H00A C00H H00B 108.0 . . ?
C00U C00H H00A 109.4 . . ?
C00U C00H H00B 109.4 . . ?
C00D C00I H00C 110.7 . . ?
C00D C00I H00E 110.7 . . ?
C00D C00I C00Y 105.3(3) . . ?
H00C C00I H00E 108.8 . . ?
C00Y C00I H00C 110.7 . . ?
C00Y C00I H00E 110.7 . . ?
O005 C00J C00K 121.3(3) . . ?
O005 C00J C00N 121.0(3) . . ?
C00N C00J C00K 117.7(3) . . ?
O007 C00K C00J 103.1(3) . . ?
O007 C00K C00S 110.8(3) . . ?
O007 C00K C016 105.7(3) . . ?
C00S C00K C00J 112.2(3) . . ?
C016 C00K C00J 112.6(3) . . ?
C016 C00K C00S 111.8(3) . . ?
O00A C00L C00N 121.3(3) . . ?
O00A C00L C00R 122.1(3) . . ?
C00R C00L C00N 116.6(3) . . ?
O002 C00M C00Z 104.1(3) . . ?
O002 C00M C010 110.8(3) . . ?
O002 C00M C015 105.4(3) . . ?
C00Z C00M C010 112.0(3) . . ?
C00Z C00M C015 111.3(4) . . ?
C015 C00M C010 112.7(4) . . ?
C00J C00N C00L 115.9(3) . . ?
C00Q C00N C00J 121.0(3) . . ?
C00Q C00N C00L 123.0(3) . . ?
C00G C00O H00O 119.5 . . ?
C00T C00O C00G 121.0(3) . . ?
C00T C00O H00O 119.5 . . ?
C00E C00P H00P 119.6 . . ?
C00E C00P C00R 120.9(3) . . ?
C00R C00P H00P 119.6 . . ?
C00C C00Q C00Y 109.6(3) . . ?
C00N C00Q C00C 123.8(3) . . ?
C00N C00Q C00Y 126.6(3) . . ?
C00P C00R C00L 119.1(3) . . ?
C00T C00R C00L 121.3(3) . . ?
C00T C00R C00P 119.5(3) . . ?
O004 C00S C00C 112.5(3) . . ?
O004 C00S C00K 108.5(3) . . ?
O004 C00S H00S 107.5 . . ?
C00C C00S H00S 107.5 . . ?
C00K C00S C00C 112.9(3) . . ?
C00K C00S H00S 107.6 . . ?
C00O C00T C00R 119.8(3) . . ?
C00O C00T H00T 120.1 . . ?
C00R C00T H00T 120.1 . . ?
C00F C00U H00F 108.4 . . ?
C00F C00U H00G 108.4 . . ?
C00H C00U C00F 115.6(3) . . ?
C00H C00U H00F 108.4 . . ?
C00H C00U H00G 108.4 . . ?
H00F C00U H00G 107.4 . . ?
C00F C00V H00H 109.5 . . ?
C00F C00V H00I 109.5 . . ?
C00F C00V H00J 109.5 . . ?
H00H C00V H00I 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
O007 C00W C014 104.8(3) . . ?
O007 C00W C017 106.5(3) . . ?
O007 C00W C018 107.7(3) . . ?
C017 C00W C014 113.7(4) . . ?
C017 C00W C018 111.3(4) . . ?
C018 C00W C014 112.3(3) . . ?
C00C C00X H00K 109.5 . . ?
C00C C00X H00L 109.5 . . ?
C00C C00X H00M 109.5 . . ?
H00K C00X H00L 109.5 . . ?
H00K C00X H00M 109.5 . . ?
H00L C00X H00M 109.5 . . ?
C00B C00Y C00I 103.5(3) . . ?
C00B C00Y C00Q 111.6(3) . . ?
C00B C00Y C013 112.0(3) . . ?
C00Q C00Y C00I 103.1(3) . . ?
C00Q C00Y C013 113.5(3) . . ?
C013 C00Y C00I 112.4(3) . . ?
C00M C00Z H00N 109.5 . . ?
C00M C00Z H00Q 109.5 . . ?
C00M C00Z H00R 109.5 . . ?
H00N C00Z H00Q 109.5 . . ?
H00N C00Z H00R 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
C00M C010 H01A 109.1 . . ?
C00M C010 H01B 109.1 . . ?
H01A C010 H01B 107.9 . . ?
C013 C010 C00M 112.3(3) . . ?
C013 C010 H01A 109.1 . . ?
C013 C010 H01B 109.1 . . ?
O009 C011 H01U 109.5 . . ?
O009 C011 H01V 109.5 . . ?
O009 C011 H01W 109.5 . . ?
H01U C011 H01V 109.5 . . ?
H01U C011 H01W 109.5 . . ?
H01V C011 H01W 109.5 . . ?
C00F C012 H01C 109.5 . . ?
C00F C012 H01D 109.5 . . ?
C00F C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00Y C013 H01F 109.9 . . ?
C00Y C013 H01G 109.9 . . ?
C010 C013 C00Y 109.0(3) . . ?
C010 C013 H01F 109.9 . . ?
C010 C013 H01G 109.9 . . ?
H01F C013 H01G 108.3 . . ?
C00W C014 H01H 110.9 . . ?
C00W C014 H01I 110.9 . . ?
H01H C014 H01I 108.9 . . ?
C016 C014 C00W 104.4(3) . . ?
C016 C014 H01H 110.9 . . ?
C016 C014 H01I 110.9 . . ?
C00M C015 H01J 109.5 . . ?
C00M C015 H01K 109.5 . . ?
C00M C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00K C016 H01M 111.1 . . ?
C00K C016 H01N 111.1 . . ?
C014 C016 C00K 103.2(3) . . ?
C014 C016 H01M 111.1 . . ?
C014 C016 H01N 111.1 . . ?
H01M C016 H01N 109.1 . . ?
C00W C017 H01O 109.5 . . ?
C00W C017 H01P 109.5 . . ?
C00W C017 H01Q 109.5 . . ?
H01O C017 H01P 109.5 . . ?
H01O C017 H01Q 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
C00W C018 H01R 109.5 . . ?
C00W C018 H01S 109.5 . . ?
C00W C018 H01T 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01R C018 H01T 109.5 . . ?
H01S C018 H01T 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 C00F C00U C00H 57.3(4) . . . . ?
O002 C00B C00Y C00I 90.6(3) . . . . ?
O002 C00B C00Y C00Q -159.2(3) . . . . ?
O002 C00B C00Y C013 -30.7(4) . . . . ?
O002 C00M C010 C013 44.6(4) . . . . ?
O003 C00B C00Y C00I -80.0(4) . . . . ?
O003 C00B C00Y C00Q 30.2(4) . . . . ?
O003 C00B C00Y C013 158.7(3) . . . . ?
O005 C00J C00K O007 92.4(4) . . . . ?
O005 C00J C00K C00S -148.3(3) . . . . ?
O005 C00J C00K C016 -21.1(5) . . . . ?
O005 C00J C00N C00L -8.2(5) . . . . ?
O005 C00J C00N C00Q 167.1(3) . . . . ?
O006 C00G C00O C00T 179.1(4) . . . . ?
O007 C00K C00S O004 -168.8(3) . . . . ?
O007 C00K C00S C00C 65.7(4) . . . . ?
O007 C00K C016 C014 -27.0(4) . . . . ?
O007 C00W C014 C016 -24.8(4) . . . . ?
O008 C00E C00G O006 0.3(5) . . . . ?
O008 C00E C00G C00O 179.3(4) . . . . ?
O008 C00E C00P C00R 180.0(3) . . . . ?
O00A C00L C00N C00J 122.2(4) . . . . ?
O00A C00L C00N C00Q -53.0(5) . . . . ?
O00A C00L C00R C00P -12.3(6) . . . . ?
O00A C00L C00R C00T 165.2(4) . . . . ?
C00B O002 C00M C00Z -144.4(4) . . . . ?
C00B O002 C00M C010 -23.8(5) . . . . ?
C00B O002 C00M C015 98.3(4) . . . . ?
C00B C00Y C013 C010 51.0(4) . . . . ?
C00C C00D C00H C00U -171.6(3) . . . . ?
C00C C00D C00I C00Y 38.3(3) . . . . ?
C00C C00Q C00Y C00B -118.9(3) . . . . ?
C00C C00Q C00Y C00I -8.4(4) . . . . ?
C00C C00Q C00Y C013 113.4(3) . . . . ?
C00D C00C C00Q C00N -148.4(3) . . . . ?
C00D C00C C00Q C00Y 31.6(3) . . . . ?
C00D C00C C00S O004 35.9(4) . . . . ?
C00D C00C C00S C00K 159.2(3) . . . . ?
C00D C00H C00U C00F -169.3(3) . . . . ?
C00D C00I C00Y C00B 97.5(3) . . . . ?
C00D C00I C00Y C00Q -18.8(3) . . . . ?
C00D C00I C00Y C013 -141.4(3) . . . . ?
C00E C00G C00O C00T 0.2(6) . . . . ?
C00E C00P C00R C00L 178.7(3) . . . . ?
C00E C00P C00R C00T 1.1(5) . . . . ?
C00G C00E C00P C00R -0.9(5) . . . . ?
C00G C00O C00T C00R 0.0(6) . . . . ?
C00H C00D C00I C00Y 164.5(3) . . . . ?
C00I C00D C00H C00U 69.4(4) . . . . ?
C00I C00Y C013 C010 -65.0(4) . . . . ?
C00J C00K C00S O004 76.5(3) . . . . ?
C00J C00K C00S C00C -49.0(4) . . . . ?
C00J C00K C016 C014 84.9(4) . . . . ?
C00J C00N C00Q C00C 11.5(5) . . . . ?
C00J C00N C00Q C00Y -168.5(3) . . . . ?
C00K O007 C00W C014 8.1(4) . . . . ?
C00K O007 C00W C017 -112.8(4) . . . . ?
C00K O007 C00W C018 127.8(3) . . . . ?
C00K C00J C00N C00L 170.2(3) . . . . ?
C00K C00J C00N C00Q -14.5(5) . . . . ?
C00L C00N C00Q C00C -173.6(3) . . . . ?
C00L C00N C00Q C00Y 6.5(5) . . . . ?
C00L C00R C00T C00O -178.2(3) . . . . ?
C00M O002 C00B O003 -171.3(3) . . . . ?
C00M O002 C00B C00Y 17.5(5) . . . . ?
C00M C010 C013 C00Y -59.9(4) . . . . ?
C00N C00J C00K O007 -86.0(3) . . . . ?
C00N C00J C00K C00S 33.3(4) . . . . ?
C00N C00J C00K C016 160.5(3) . . . . ?
C00N C00L C00R C00P 169.7(3) . . . . ?
C00N C00L C00R C00T -12.7(5) . . . . ?
C00N C00Q C00Y C00B 61.1(4) . . . . ?
C00N C00Q C00Y C00I 171.5(3) . . . . ?
C00N C00Q C00Y C013 -66.6(5) . . . . ?
C00P C00E C00G O006 -178.8(3) . . . . ?
C00P C00E C00G C00O 0.2(5) . . . . ?
C00P C00R C00T C00O -0.7(5) . . . . ?
C00Q C00C C00D C00H -167.7(3) . . . . ?
C00Q C00C C00D C00I -42.3(3) . . . . ?
C00Q C00C C00S O004 -78.0(3) . . . . ?
C00Q C00C C00S C00K 45.2(4) . . . . ?
C00Q C00Y C013 C010 178.5(3) . . . . ?
C00R C00L C00N C00J -59.9(4) . . . . ?
C00R C00L C00N C00Q 125.0(4) . . . . ?
C00S C00C C00D C00H 72.0(4) . . . . ?
C00S C00C C00D C00I -162.6(3) . . . . ?
C00S C00C C00Q C00N -27.1(5) . . . . ?
C00S C00C C00Q C00Y 152.9(3) . . . . ?
C00S C00K C016 C014 -147.7(3) . . . . ?
C00V C00F C00U C00H 177.1(3) . . . . ?
C00W O007 C00K C00J -106.4(3) . . . . ?
C00W O007 C00K C00S 133.3(3) . . . . ?
C00W O007 C00K C016 12.0(4) . . . . ?
C00W C014 C016 C00K 31.5(4) . . . . ?
C00X C00C C00D C00H -52.2(4) . . . . ?
C00X C00C C00D C00I 73.1(3) . . . . ?
C00X C00C C00Q C00N 94.8(4) . . . . ?
C00X C00C C00Q C00Y -85.2(3) . . . . ?
C00X C00C C00S O004 160.7(3) . . . . ?
C00X C00C C00S C00K -76.1(3) . . . . ?
C00Z C00M C010 C013 160.4(3) . . . . ?
C012 C00F C00U C00H -60.0(4) . . . . ?
C015 C00M C010 C013 -73.2(4) . . . . ?
C016 C00K C00S O004 -51.2(4) . . . . ?
C016 C00K C00S C00C -176.6(3) . . . . ?
C017 C00W C014 C016 91.2(4) . . . . ?
C018 C00W C014 C016 -141.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
