# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_acb150015
_database_code_depnum_ccdc_archive 'CCDC 2018846'
loop_
_audit_author_name
_audit_author_address
'Paul G Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 O11'
_chemical_formula_sum            'C40 H52 O11'
_chemical_formula_weight         708.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H104 O22'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.1752(2)
_cell_length_b                   8.82114(17)
_cell_length_c                   24.8611(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3766.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.6420
_cell_measurement_theta_min      4.3680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -57.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   16.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00   95.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   54.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00   63.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -96.0000  140.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega  140.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   65.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega   16.00   55.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00   53.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega    9.00   42.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega  118.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   16.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   23.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   12.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000    0.0000 60
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0332050000
_diffrn_orient_matrix_UB_12      0.1577856000
_diffrn_orient_matrix_UB_13      0.0133630000
_diffrn_orient_matrix_UB_21      -0.0024970000
_diffrn_orient_matrix_UB_22      0.0422248000
_diffrn_orient_matrix_UB_23      -0.0601130000
_diffrn_orient_matrix_UB_31      -0.0832701000
_diffrn_orient_matrix_UB_32      0.0618022000
_diffrn_orient_matrix_UB_33      0.0070238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2662
_reflns_number_total             3350
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.041
_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)+(0.0415P)²+0.6881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0925
_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
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65405(5) 0.64513(11) 0.28373(4) 0.0261(2) Uani 1 1 d . . . . .
O2 O 0.62327(5) 0.97391(12) 0.27070(5) 0.0331(3) Uani 1 1 d . . . . .
O3 O 0.5000 1.20308(17) 0.2500 0.0345(4) Uani 1 2 d S T P . .
O4 O 0.52947(5) 0.64734(11) 0.35956(4) 0.0255(2) Uani 1 1 d . . . . .
O5 O 0.67058(6) 0.72862(14) 0.16006(5) 0.0420(3) Uani 1 1 d . . . . .
O6 O 0.62397(6) 0.49153(12) 0.15290(4) 0.0303(2) Uani 1 1 d . . . . .
C1 C 0.68413(8) 0.76994(17) 0.31518(6) 0.0300(3) Uani 1 1 d . . . . .
H1A H 0.7340 0.7392 0.3320 0.036 Uiso 1 1 calc R . . . .
H1B H 0.6469 0.7938 0.3444 0.036 Uiso 1 1 calc R . . . .
C2 C 0.69718(8) 0.90880(18) 0.28194(7) 0.0343(4) Uani 1 1 d . . . . .
H2A H 0.7301 0.9820 0.3018 0.041 Uiso 1 1 calc R . . . .
H2B H 0.7240 0.8819 0.2480 0.041 Uiso 1 1 calc R . . . .
C3 C 0.62487(9) 1.08375(19) 0.22891(7) 0.0360(4) Uani 1 1 d . . . . .
H3A H 0.6553 1.0447 0.1980 0.043 Uiso 1 1 calc R . . . .
H3B H 0.6502 1.1777 0.2419 0.043 Uiso 1 1 calc R . . . .
C4 C 0.54285(9) 1.11745(19) 0.21151(6) 0.0351(4) Uani 1 1 d . . . . .
H4A H 0.5443 1.1742 0.1772 0.042 Uiso 1 1 calc R . . . .
H4B H 0.5154 1.0206 0.2048 0.042 Uiso 1 1 calc R . . . .
C5 C 0.57736(7) 0.65410(15) 0.26804(6) 0.0227(3) Uani 1 1 d . . . . .
C6 C 0.51635(8) 0.64817(15) 0.30442(6) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.55753(7) 0.51397(16) 0.38247(6) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.56560(8) 0.51522(17) 0.43773(6) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.5535 0.6041 0.4576 0.032 Uiso 1 1 calc R . . . .
C9 C 0.59148(8) 0.38596(17) 0.46402(6) 0.0279(3) Uani 1 1 d . . . . .
H9 H 0.5964 0.3875 0.5021 0.033 Uiso 1 1 calc R . . . .
C10 C 0.61039(7) 0.25420(17) 0.43618(6) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.60177(8) 0.25757(17) 0.38025(6) 0.0273(3) Uani 1 1 d . . . . .
H11 H 0.6144 0.1694 0.3601 0.033 Uiso 1 1 calc R . . . .
C12 C 0.57547(8) 0.38491(17) 0.35322(6) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.5698 0.3838 0.3152 0.033 Uiso 1 1 calc R . . . .
C13 C 0.63947(9) 0.10939(18) 0.46378(6) 0.0313(3) Uani 1 1 d . . . . .
C14 C 0.58694(11) -0.02395(19) 0.44811(7) 0.0424(4) Uani 1 1 d . . . . .
H14A H 0.5331 -0.0014 0.4584 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.6044 -0.1157 0.4668 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.5897 -0.0400 0.4091 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.63944(10) 0.1242(2) 0.52532(7) 0.0398(4) Uani 1 1 d . . . . .
H15A H 0.6755 0.2048 0.5361 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.6560 0.0280 0.5414 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.5868 0.1491 0.5377 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.72274(9) 0.0748(2) 0.44516(8) 0.0449(4) Uani 1 1 d . . . . .
H16A H 0.7229 0.0560 0.4063 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.7421 -0.0152 0.4640 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.7564 0.1615 0.4533 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.56067(8) 0.64864(15) 0.21314(6) 0.0229(3) Uani 1 1 d . . . . .
C18 C 0.62508(8) 0.63211(17) 0.17277(6) 0.0254(3) Uani 1 1 d . . . . .
C19 C 0.67850(9) 0.45666(19) 0.10983(6) 0.0338(4) Uani 1 1 d . . . . .
H19A H 0.7314 0.4408 0.1246 0.041 Uiso 1 1 calc R . . . .
H19B H 0.6805 0.5410 0.0836 0.041 Uiso 1 1 calc R . . . .
C20 C 0.64968(11) 0.3150(2) 0.08333(8) 0.0466(4) Uani 1 1 d . . . . .
H20A H 0.6814 0.2936 0.0515 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.5952 0.3286 0.0726 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.6535 0.2301 0.1086 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4459(18) . ?
O1 C5 1.3760(16) . ?
O2 C2 1.4211(18) . ?
O2 C3 1.421(2) . ?
O3 C4 1.4240(18) 3_655 ?
O3 C4 1.4240(18) . ?
O4 C6 1.3892(17) . ?
O4 C7 1.3932(17) . ?
O5 C18 1.1982(18) . ?
O6 C18 1.3349(18) . ?
O6 C19 1.4553(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.503(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.385(2) . ?
C5 C17 1.395(2) . ?
C6 C17 1.3931(19) 3_655 ?
C7 C8 1.381(2) . ?
C7 C12 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C10 C11 1.399(2) . ?
C10 C13 1.534(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.533(2) . ?
C13 C15 1.535(2) . ?
C13 C16 1.534(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C6 1.3931(19) 3_655 ?
C17 C18 1.501(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C5 O1 C1 116.84(10) . . ?
C3 O2 C2 113.70(11) . . ?
C4 O3 C4 115.93(17) . 3_655 ?
C6 O4 C7 117.64(10) . . ?
C18 O6 C19 117.35(11) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
O1 C1 C2 112.25(13) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
O2 C2 C1 107.81(12) . . ?
O2 C2 H2A 110.1 . . ?
O2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
O2 C3 C4 109.09(12) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
O3 C4 C3 113.32(13) . . ?
O3 C4 H4A 108.9 . . ?
O3 C4 H4B 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O1 C5 C6 122.46(13) . . ?
O1 C5 C17 118.16(12) . . ?
C6 C5 C17 118.82(12) . . ?
O4 C6 C17 117.60(12) . 3_655 ?
C5 C6 O4 121.46(12) . . ?
C5 C6 C17 120.90(13) . 3_655 ?
C8 C7 O4 115.76(12) . . ?
C8 C7 C12 120.42(13) . . ?
C12 C7 O4 123.80(12) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.62(13) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.80(13) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 116.89(13) . . ?
C9 C10 C13 123.32(13) . . ?
C11 C10 C13 119.80(13) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.29(14) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 118.98(13) . . ?
C11 C12 H12 120.5 . . ?
C10 C13 C15 112.02(13) . . ?
C10 C13 C16 109.54(13) . . ?
C14 C13 C10 109.50(12) . . ?
C14 C13 C15 108.55(13) . . ?
C14 C13 C16 108.63(14) . . ?
C16 C13 C15 108.53(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C17 C18 120.40(12) . . ?
C6 C17 C5 120.11(13) 3_655 . ?
C6 C17 C18 119.35(13) 3_655 . ?
O5 C18 O6 124.87(13) . . ?
O5 C18 C17 126.02(13) . . ?
O6 C18 C17 109.10(11) . . ?
O6 C19 H19A 110.4 . . ?
O6 C19 H19B 110.4 . . ?
O6 C19 C20 106.71(12) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 74.63(15) . . . . ?
O1 C5 C6 O4 6.3(2) . . . . ?
O1 C5 C6 C17 -176.20(13) . . . 3_655 ?
O1 C5 C17 C6 176.14(12) . . . 3_655 ?
O1 C5 C17 C18 0.5(2) . . . . ?
O2 C3 C4 O3 71.94(18) . . . . ?
O4 C7 C8 C9 178.52(12) . . . . ?
O4 C7 C12 C11 -178.91(12) . . . . ?
C1 O1 C5 C6 -66.80(17) . . . . ?
C1 O1 C5 C17 121.89(14) . . . . ?
C2 O2 C3 C4 166.71(13) . . . . ?
C3 O2 C2 C1 -165.28(13) . . . . ?
C4 O3 C4 C3 -90.91(13) 3_655 . . . ?
C5 O1 C1 C2 -73.74(15) . . . . ?
C5 C17 C18 O5 -73.5(2) . . . . ?
C5 C17 C18 O6 106.49(14) . . . . ?
C6 O4 C7 C8 -176.49(12) . . . . ?
C6 O4 C7 C12 2.31(19) . . . . ?
C6 C5 C17 C6 4.51(18) . . . 3_655 ?
C6 C5 C17 C18 -171.13(13) . . . . ?
C6 C17 C18 O5 110.83(17) 3_655 . . . ?
C6 C17 C18 O6 -69.19(16) 3_655 . . . ?
C7 O4 C6 C5 -74.26(16) . . . . ?
C7 O4 C6 C17 108.13(14) . . . 3_655 ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C8 C9 C10 C13 179.75(13) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C9 C10 C13 C14 124.56(15) . . . . ?
C9 C10 C13 C15 4.1(2) . . . . ?
C9 C10 C13 C16 -116.41(16) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C11 C10 C13 C14 -55.40(18) . . . . ?
C11 C10 C13 C15 -175.88(13) . . . . ?
C11 C10 C13 C16 63.63(18) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C13 C10 C11 C12 179.74(13) . . . . ?
C17 C5 C6 O4 177.52(13) . . . . ?
C17 C5 C6 C17 -4.95(18) . . . 3_655 ?
C18 O6 C19 C20 -162.41(13) . . . . ?
C19 O6 C18 O5 -4.7(2) . . . . ?
C19 O6 C18 C17 175.32(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
