# Supplementary Information (SI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 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_14
_database_code_depnum_ccdc_archive 'CCDC 2371836'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4n (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-09
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C18 H24 O7'
_chemical_formula_sum            'C18 H24 O7'
_chemical_formula_weight         352.37
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'


_cell_length_a                   11.30(5)
_cell_length_b                   12.65(4)
_cell_length_c                   24.31(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3476(20)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21005
_cell_measurement_theta_min      3.4600
_cell_measurement_theta_max      73.9680
_cell_special_details            
;
 Uncertainties of the unit cell parameters were calculated as standard 
 deviations of 100 trials obtained from a subset of all reflections. These 
 trials were generated using the Monte Carlo method using following 
 parameters: PrecisionXY=0.50; PrecisionAngle=0.10; NumOfTrials=10000; 
 NumOfBins=100
;

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0887
-2 -1 1 0.1308
-2 1 0 0.1301
2 0 -1 0.1201
0 -1 0 0.1214
-2 0 1 0.1135
0 0 -1 0.0218
0 0 1 0.0218

_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.966
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω   -117.00 -41.00   0.50    0.05    --  -76.37 -15.00  30.00  152
  2  ω     44.00 108.00   0.50    0.05    --   58.75  15.00   0.00  128
  3  ω   -127.00-100.00   0.50    0.05    --  -76.37 -15.00 -60.00   54
  4  ω     39.00  89.00   0.50    0.05    --   84.34-108.00 -51.00  100
  5  ω     29.00  76.00   0.50    0.05    --   71.46 -95.00 120.00   94
  6  ω     26.00  88.00   0.50    0.05    --   71.46-108.00 -51.00  124
  7  ω     89.00 118.00   0.50    0.05    --   76.32  15.00-150.00   58
  8  ω     31.00  92.00   0.50    0.05    --   76.32-108.00 -51.00  122
  9  ω     17.00  64.00   0.50    0.05    --   58.75 -95.00-150.00   94
 10  ω    -75.00 -33.00   0.50    0.05    --  -69.85 126.00-180.00   84
 11  ω     45.00  92.00   0.50    0.05    --   84.34 -95.00 120.00   94
 12  ω     34.00  81.00   0.50    0.05    --   76.32 -95.00   0.00   94
 13  ω    -94.00 -42.00   0.50    0.05    --  -76.37 -15.00 -60.00  104
 14  ω     39.00  92.00   0.50    0.05    --   84.34-112.00 -90.00  106
 15  ω     48.00 130.00   0.50    0.05    --   84.34  15.00  60.00  164
 16  ω    -57.00 -31.00   0.50    0.05    --  -76.37 112.00 150.00   52
 17  ω    -88.00 -62.00   0.50    0.05    --  -76.37 112.00 150.00   52
 18  ω     14.00  75.00   0.50    0.05    --   58.75-108.00 -51.00  122
 19  ω    -76.00 -15.00   0.50    0.05    --  -60.36 108.00  45.00  122
 20  ω     49.00  91.00   0.50    0.05    --   84.34 -95.00 -60.00   84
 21  ω    -86.00 -25.00   0.50    0.05    --  -69.85 108.00  45.00  122
 22  ω    -73.00 -33.00   0.50    0.05    --  -76.37 112.00   0.00   80
 23  ω    -92.00 -31.00   0.50    0.05    --  -76.37 108.00  45.00  122
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0302137000
_diffrn_orient_matrix_UB_12      0.0118197000
_diffrn_orient_matrix_UB_13      0.0614648000
_diffrn_orient_matrix_UB_21      0.0815857000
_diffrn_orient_matrix_UB_22      -0.0973705000
_diffrn_orient_matrix_UB_23      -0.0036465000
_diffrn_orient_matrix_UB_31      0.1050031000
_diffrn_orient_matrix_UB_32      0.0721342000
_diffrn_orient_matrix_UB_33      -0.0148920000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            31630
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.636
_diffrn_reflns_theta_max         74.824
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3452
_reflns_number_gt                3307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0372P)²+1.4349P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3452
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041
_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_
_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
C1 C 0.49185(9) 0.71103(8) 0.30796(4) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.44383(9) 0.82304(8) 0.30529(4) 0.0199(2) Uani 1 1 d . . . . .
H2A H 0.406066 0.834765 0.269055 0.024 Uiso 1 1 calc R U . . .
H2B H 0.382660 0.832487 0.334023 0.024 Uiso 1 1 calc R U . . .
O3 O 0.53708(7) 0.90013(6) 0.31327(3) 0.02553(19) Uani 1 1 d . . . . .
C4 C 0.64413(10) 0.88624(9) 0.29029(5) 0.0242(2) Uani 1 1 d . . . . .
O5 O 0.67100(7) 0.79373(7) 0.26769(3) 0.02453(18) Uani 1 1 d . . . . .
C6 C 0.59088(10) 0.70395(9) 0.26589(4) 0.0208(2) Uani 1 1 d . . . . .
H6A H 0.636602 0.638426 0.272482 0.025 Uiso 1 1 calc R U . . .
H6B H 0.555838 0.699128 0.228656 0.025 Uiso 1 1 calc R U . . .
O7 O 0.71596(8) 0.95613(7) 0.29134(4) 0.0351(2) Uani 1 1 d . . . . .
C8 C 0.39345(10) 0.63325(9) 0.29203(5) 0.0227(2) Uani 1 1 d . . . . .
H8A H 0.364908 0.649817 0.254962 0.034 Uiso 1 1 calc R U . . .
H8B H 0.327936 0.639260 0.318262 0.034 Uiso 1 1 calc R U . . .
H8C H 0.424671 0.561013 0.292709 0.034 Uiso 1 1 calc R U . . .
C9 C 0.54042(9) 0.68538(8) 0.36537(4) 0.0159(2) Uani 1 1 d . . . . .
O10 O 0.64300(6) 0.66820(6) 0.37510(3) 0.02251(18) Uani 1 1 d . . . . .
O11 O 0.45459(6) 0.68348(6) 0.40339(3) 0.01885(17) Uani 1 1 d . . . . .
C12 C 0.49451(9) 0.65924(9) 0.45929(4) 0.0184(2) Uani 1 1 d . . . . .
H12A H 0.546659 0.716347 0.472968 0.022 Uiso 1 1 calc R U . . .
H12B H 0.539877 0.592307 0.459438 0.022 Uiso 1 1 calc R U . . .
C13 C 0.38789(9) 0.64926(8) 0.49560(4) 0.0172(2) Uani 1 1 d . . . . .
H13A H 0.411920 0.654190 0.534672 0.021 Uiso 1 1 calc R U . . .
H13B H 0.331713 0.707383 0.487768 0.021 Uiso 1 1 calc R U . . .
O14 O 0.33208(6) 0.54962(5) 0.48560(3) 0.01603(16) Uani 1 1 d . . . . .
C15 C 0.21350(9) 0.54052(8) 0.50524(4) 0.0155(2) Uani 1 1 d . . . . .
C16 C 0.18099(10) 0.42533(8) 0.49740(4) 0.0196(2) Uani 1 1 d . . . . .
H16A H 0.225971 0.381841 0.523390 0.029 Uiso 1 1 calc R U . . .
H16B H 0.199896 0.403717 0.459705 0.029 Uiso 1 1 calc R U . . .
H16C H 0.096090 0.415928 0.504032 0.029 Uiso 1 1 calc R U . . .
C17 C 0.19978(9) 0.57483(9) 0.56477(4) 0.0190(2) Uani 1 1 d . . . . .
H17A H 0.254251 0.534180 0.587931 0.028 Uiso 1 1 calc R U . . .
H17B H 0.118215 0.562148 0.576791 0.028 Uiso 1 1 calc R U . . .
H17C H 0.218014 0.650284 0.568002 0.028 Uiso 1 1 calc R U . . .
O18 O 0.13760(6) 0.60997(5) 0.47511(3) 0.01632(16) Uani 1 1 d . . . . .
C19 C 0.12957(9) 0.58947(8) 0.41718(4) 0.0187(2) Uani 1 1 d . . . . .
H19A H 0.080250 0.526191 0.410257 0.022 Uiso 1 1 calc R U . . .
H19B H 0.209256 0.577167 0.401508 0.022 Uiso 1 1 calc R U . . .
C20 C 0.07395(9) 0.68551(8) 0.39165(4) 0.0173(2) Uani 1 1 d . . . . .
C21 C -0.04276(9) 0.68492(8) 0.37337(4) 0.0178(2) Uani 1 1 d . . . . .
H21 H -0.087956 0.621715 0.375238 0.021 Uiso 1 1 calc R U . . .
C22 C -0.09337(9) 0.77658(9) 0.35239(4) 0.0194(2) Uani 1 1 d . . . . .
H22 H -0.172922 0.775535 0.339746 0.023 Uiso 1 1 calc R U . . .
C23 C -0.02864(10) 0.86945(9) 0.34979(4) 0.0212(2) Uani 1 1 d . . . . .
H23 H -0.063844 0.932086 0.335772 0.025 Uiso 1 1 calc R U . . .
C24 C 0.08838(10) 0.87042(9) 0.36785(5) 0.0247(2) Uani 1 1 d . . . . .
H24 H 0.133363 0.933758 0.366146 0.030 Uiso 1 1 calc R U . . .
C25 C 0.13895(10) 0.77878(9) 0.38831(5) 0.0222(2) Uani 1 1 d . . . . .
H25 H 0.219026 0.779567 0.400216 0.027 Uiso 1 1 calc R U . . .


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
C1 C6 1.519(4) . ?
C1 C2 1.519(5) . ?
C1 C8 1.534(4) . ?
C1 C9 1.535(3) . ?
C2 O3 1.449(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.344(5) . ?
C4 O7 1.201(3) . ?
C4 O5 1.328(4) . ?
O5 C6 1.453(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O10 1.203(5) . ?
C9 O11 1.340(4) . ?
O11 C12 1.465(3) . ?
C12 C13 1.499(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14 1.431(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C15 1.427(5) . ?
C15 O18 1.430(3) . ?
C15 C16 1.515(5) . ?
C15 C17 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O18 C19 1.435(3) . ?
C19 C20 1.502(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.392(5) . ?
C20 C25 1.392(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

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
C6 C1 C2 106.82(13) . . ?
C6 C1 C8 109.0(2) . . ?
C2 C1 C8 109.2(3) . . ?
C6 C1 C9 109.7(2) . . ?
C2 C1 C9 111.35(10) . . ?
C8 C1 C9 110.67(14) . . ?
O3 C2 C1 111.3(3) . . ?
O3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 O3 C2 120.7(2) . . ?
O7 C4 O5 120.2(2) . . ?
O7 C4 O3 120.2(2) . . ?
O5 C4 O3 119.53(11) . . ?
C4 O5 C6 124.0(2) . . ?
O5 C6 C1 113.11(19) . . ?
O5 C6 H6A 109.0 . . ?
C1 C6 H6A 109.0 . . ?
O5 C6 H6B 109.0 . . ?
C1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O10 C9 O11 123.9(2) . . ?
O10 C9 C1 124.18(10) . . ?
O11 C9 C1 111.9(2) . . ?
C9 O11 C12 114.9(2) . . ?
O11 C12 C13 108.5(2) . . ?
O11 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
O11 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O14 C13 C12 109.17(15) . . ?
O14 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
O14 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 O14 C13 115.34(13) . . ?
O14 C15 O18 110.0(2) . . ?
O14 C15 C16 105.25(10) . . ?
O18 C15 C16 112.4(2) . . ?
O14 C15 C17 113.06(10) . . ?
O18 C15 C17 104.56(16) . . ?
C16 C15 C17 111.72(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 O18 C19 115.46(13) . . ?
O18 C19 C20 106.60(14) . . ?
O18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C21 C20 C25 119.06(17) . . ?
C21 C20 C19 121.60(14) . . ?
C25 C20 C19 119.3(3) . . ?
C22 C21 C20 120.17(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.60(17) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.82(15) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?

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
C6 C1 C2 O3 -55.1(2) . . . . ?
C8 C1 C2 O3 -172.84(9) . . . . ?
C9 C1 C2 O3 64.65(11) . . . . ?
C1 C2 O3 C4 40.32(17) . . . . ?
C2 O3 C4 O7 170.76(10) . . . . ?
C2 O3 C4 O5 -11.01(15) . . . . ?
O7 C4 O5 C6 178.30(10) . . . . ?
O3 C4 O5 C6 0.07(15) . . . . ?
C4 O5 C6 C1 -19.60(14) . . . . ?
C2 C1 C6 O5 45.30(19) . . . . ?
C8 C1 C6 O5 163.19(9) . . . . ?
C9 C1 C6 O5 -75.49(19) . . . . ?
C6 C1 C9 O10 3.74(14) . . . . ?
C2 C1 C9 O10 -114.27(12) . . . . ?
C8 C1 C9 O10 124.1(2) . . . . ?
C6 C1 C9 O11 -175.72(9) . . . . ?
C2 C1 C9 O11 66.27(12) . . . . ?
C8 C1 C9 O11 -55.4(2) . . . . ?
O10 C9 O11 C12 0.42(14) . . . . ?
C1 C9 O11 C12 179.88(8) . . . . ?
C9 O11 C12 C13 -174.35(9) . . . . ?
O11 C12 C13 O14 76.26(16) . . . . ?
C12 C13 O14 C15 -163.38(8) . . . . ?
C13 O14 C15 O18 66.6(2) . . . . ?
C13 O14 C15 C16 -172.03(8) . . . . ?
C13 O14 C15 C17 -49.82(11) . . . . ?
O14 C15 O18 C19 61.75(16) . . . . ?
C16 C15 O18 C19 -55.18(17) . . . . ?
C17 C15 O18 C19 -176.56(8) . . . . ?
C15 O18 C19 C20 -165.29(9) . . . . ?
O18 C19 C20 C21 -105.98(14) . . . . ?
O18 C19 C20 C25 71.22(16) . . . . ?
C25 C20 C21 C22 -0.34(15) . . . . ?
C19 C20 C21 C22 176.87(9) . . . . ?
C20 C21 C22 C23 -0.43(15) . . . . ?
C21 C22 C23 C24 0.65(16) . . . . ?
C22 C23 C24 C25 -0.10(17) . . . . ?
C23 C24 C25 C20 -0.68(17) . . . . ?
C21 C20 C25 C24 0.90(16) . . . . ?
C19 C20 C25 C24 -176.38(10) . . . . ?



_chemical_name_systematic        
'2-((2-(benzyloxy)propan-2-yl)oxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate'
_chemical_name_common            MTC-OEtKBn
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
