# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_exp_823
_database_code_depnum_ccdc_archive 'CCDC 2033830'
loop_
_audit_author_name
_audit_author_address
'Chi Thanh Ma'
;University of Medicine and Pharmacy Ho Chi Minh city
Vietnam
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2017-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'Compound 19'
_chemical_formula_moiety         'C24 H30 O4, C H4 O'
_chemical_formula_sum            'C25 H34 O5'
_chemical_formula_weight         414.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H30O4
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   10.0589(2)
_cell_length_b                   14.2921(3)
_cell_length_c                   15.1181(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2173.43(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12450
_cell_measurement_temperature    99.8(7)
_cell_measurement_theta_max      73.6990
_cell_measurement_theta_min      4.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.678
_diffrn_reflns_theta_min         4.257
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    6.50    --  -41.24 -57.00   0.00  100
  2  ω   -113.00 -13.00   1.00    6.50    --  -41.24 -57.00  90.00  100
  3  ω     23.00  97.00   1.00    6.50    --   41.24-125.00  60.00   74
  4  ω     36.00 116.00   1.00   25.00    --  112.00-111.00  30.00   80
  5  ω     86.00 178.00   1.00   25.00    --  112.00  45.00-180.00   92
  6  ω     86.00 178.00   1.00   25.00    --  112.00  45.00   0.00   92
  7  ω    100.00 178.00   1.00   25.00    --  112.00 111.00-150.00   78
  8  ω     29.00 109.00   1.00   25.00    --  112.00 -94.00 -30.00   80
  9  ω     29.00 109.00   1.00   25.00    --  112.00 -94.00-150.00   80
 10  ω     57.00 135.00   1.00   25.00    --  112.00 178.00   0.00   78
 11  ω     41.00 132.00   1.00   25.00    --  112.00 -45.00  90.00   91
 12  ω     33.00 106.00   1.00   25.00    --  112.00 -94.00  60.00   73
 13  ω   -115.00 -64.00   1.00   39.51    --  -41.49-140.00  32.00   51
 14  ω   -115.00 -13.00   1.00   39.51    --  -41.49 -57.00-120.00  102
 15  ω     84.00 178.00   1.00   50.84    --  112.00  30.00 120.00   94
 16  ω     86.00 178.00   1.00   50.84    --  112.00  45.00  60.00   92
 17  ω     83.00 178.00   1.00   50.84    --  112.00  61.00 -60.00   95
 18  ω     83.00 178.00   1.00   50.84    --  112.00  61.00-150.00   95
 19  ω     86.00 161.00   1.00   50.84    --  112.00  45.00 150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1306933000
_diffrn_orient_matrix_UB_12      -0.0269419000
_diffrn_orient_matrix_UB_13      -0.0465782000
_diffrn_orient_matrix_UB_21      0.0653821000
_diffrn_orient_matrix_UB_22      0.0179770000
_diffrn_orient_matrix_UB_23      -0.0905822000
_diffrn_orient_matrix_UB_31      0.0459652000
_diffrn_orient_matrix_UB_32      -0.1027624000
_diffrn_orient_matrix_UB_33      -0.0035965000
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4390
_reflns_number_total             4530
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.067
_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)+(0.0589P)²+0.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0987
_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:
 C8(H8), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C16(H16)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23B,H23A,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O25(H25)
;
_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
O2 O 0.8218(2) 0.79134(12) 0.86043(10) 0.0382(4) Uani 1 1 d . . . . .
H2 H 0.8362 0.8444 0.8421 0.057 Uiso 1 1 calc GR . . . .
O3 O 0.74830(19) 0.86699(12) 0.70349(11) 0.0367(4) Uani 1 1 d . . . . .
O11 O 0.79960(18) 0.44540(11) 0.88638(10) 0.0330(4) Uani 1 1 d . . . . .
O21 O 0.88062(18) 0.12893(11) 0.74992(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.7828(2) 0.64195(15) 0.80049(13) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.8058 0.6165 0.8550 0.029 Uiso 1 1 calc R . . . .
C2 C 0.7874(2) 0.73509(16) 0.79152(13) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.7563(2) 0.78173(15) 0.70682(13) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.7443(2) 0.71946(15) 0.62539(13) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.6768(2) 0.62802(14) 0.65214(12) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.5693(2) 0.59612(15) 0.61120(13) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.5353 0.6318 0.5650 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4987(2) 0.50730(16) 0.63374(15) 0.0284(4) Uani 1 1 d . . . . .
H7A H 0.4754 0.4757 0.5791 0.034 Uiso 1 1 calc R . . . .
H7B H 0.4164 0.5230 0.6637 0.034 Uiso 1 1 calc R . . . .
C8 C 0.57658(19) 0.43879(14) 0.69197(13) 0.0230(4) Uani 1 1 d . . . . .
H8 H 0.5090 0.4030 0.7242 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6588(2) 0.49128(14) 0.76513(13) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.7428(2) 0.57596(14) 0.72765(12) 0.0206(4) Uani 1 1 d . . . . .
H10 H 0.8252 0.5493 0.7039 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7648(2) 0.42850(14) 0.81097(13) 0.0232(4) Uani 1 1 d . . . . .
C12 C 0.8291(2) 0.34751(14) 0.76102(12) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.8710 0.3048 0.8023 0.027 Uiso 1 1 calc R . . . .
H12B H 0.8966 0.3710 0.7209 0.027 Uiso 1 1 calc R . . . .
C13 C 0.72020(19) 0.29674(14) 0.70890(12) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.65729(19) 0.36599(14) 0.64047(12) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.5776(2) 0.29774(16) 0.58103(14) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.4912 0.2837 0.6063 0.034 Uiso 1 1 calc R . . . .
H15B H 0.5659 0.3227 0.5219 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6662(2) 0.21312(15) 0.58086(13) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.6626 0.1662 0.5384 0.032 Uiso 1 1 calc R . . . .
C17 C 0.7514(2) 0.21330(14) 0.64940(13) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.6193(2) 0.25905(15) 0.77752(14) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.5401 0.2389 0.7477 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.5975 0.3077 0.8188 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.6578 0.2072 0.8087 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.5584(2) 0.52662(16) 0.83436(14) 0.0293(4) Uani 1 1 d . . . . .
H19A H 0.5059 0.4751 0.8553 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.5014 0.5726 0.8079 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.6055 0.5542 0.8831 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.7622(2) 0.40970(15) 0.57879(13) 0.0247(4) Uani 1 1 d . . . . .
H20A H 0.8228 0.4469 0.6130 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.7189 0.4486 0.5358 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.8104 0.3609 0.5492 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.8372(2) 0.13501(15) 0.67411(13) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.8670(2) 0.05961(16) 0.60766(15) 0.0310(5) Uani 1 1 d . . . . .
H22A H 0.9527 0.0331 0.6199 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.8669 0.0860 0.5493 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.8004 0.0117 0.6114 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.8878(2) 0.69985(18) 0.59401(15) 0.0311(5) Uani 1 1 d . . . . .
H23B H 0.9298 0.7577 0.5778 0.047 Uiso 1 1 calc GR . . . .
H23A H 0.8857 0.6588 0.5438 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.9371 0.6709 0.6410 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.6730(2) 0.77252(17) 0.55173(14) 0.0313(5) Uani 1 1 d . . . . .
H24A H 0.6721 0.7351 0.4990 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.7186 0.8303 0.5403 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.5832 0.7855 0.5696 0.047 Uiso 1 1 calc GR . . . .
O25 O 1.08308(17) 0.46980(11) 0.65194(11) 0.0323(4) Uani 1 1 d . . . . .
H25 H 1.1022 0.5055 0.6924 0.048 Uiso 1 1 calc GR . . . .
C25 C 1.1192(3) 0.51040(18) 0.57089(16) 0.0366(5) Uani 1 1 d . . . . .
H25A H 1.1184 0.5773 0.5764 0.055 Uiso 1 1 calc GR . . . .
H25B H 1.0571 0.4917 0.5260 0.055 Uiso 1 1 calc GR . . . .
H25C H 1.2068 0.4899 0.5548 0.055 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
O2 H2 0.8200 . ?
O2 C2 1.361(3) . ?
O3 C3 1.222(3) . ?
O11 C11 1.217(2) . ?
O21 C21 1.229(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.339(3) . ?
C1 C10 1.505(3) . ?
C2 C3 1.477(3) . ?
C3 C4 1.524(3) . ?
C4 C5 1.527(3) . ?
C4 C23 1.545(3) . ?
C4 C24 1.527(3) . ?
C5 C6 1.327(3) . ?
C5 C10 1.516(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.494(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.532(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.572(3) . ?
C8 C14 1.532(3) . ?
C9 C10 1.581(3) . ?
C9 C11 1.557(3) . ?
C9 C19 1.539(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.526(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.532(3) . ?
C13 C14 1.565(3) . ?
C13 C17 1.526(3) . ?
C13 C18 1.548(3) . ?
C14 C15 1.550(3) . ?
C14 C20 1.541(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.503(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.345(3) . ?
C17 C21 1.462(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.503(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O25 H25 0.8200 . ?
O25 C25 1.403(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C2 O2 H2 109.5 . . ?
C2 C1 H1 118.0 . . ?
C2 C1 C10 123.93(18) . . ?
C10 C1 H1 118.0 . . ?
O2 C2 C3 116.80(19) . . ?
C1 C2 O2 121.24(19) . . ?
C1 C2 C3 121.96(19) . . ?
O3 C3 C2 120.0(2) . . ?
O3 C3 C4 122.94(19) . . ?
C2 C3 C4 116.97(18) . . ?
C3 C4 C5 108.71(16) . . ?
C3 C4 C23 106.28(17) . . ?
C3 C4 C24 109.65(17) . . ?
C5 C4 C23 109.98(17) . . ?
C24 C4 C5 114.14(17) . . ?
C24 C4 C23 107.79(17) . . ?
C6 C5 C4 122.21(18) . . ?
C6 C5 C10 122.66(19) . . ?
C10 C5 C4 115.12(17) . . ?
C5 C6 H6 117.5 . . ?
C5 C6 C7 124.95(19) . . ?
C7 C6 H6 117.5 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 C8 115.54(17) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C7 C8 H8 105.4 . . ?
C7 C8 C9 111.62(17) . . ?
C7 C8 C14 114.38(17) . . ?
C9 C8 H8 105.4 . . ?
C14 C8 H8 105.4 . . ?
C14 C8 C9 113.77(16) . . ?
C8 C9 C10 113.22(15) . . ?
C11 C9 C8 113.50(16) . . ?
C11 C9 C10 103.56(15) . . ?
C19 C9 C8 106.87(16) . . ?
C19 C9 C10 110.06(16) . . ?
C19 C9 C11 109.62(16) . . ?
C1 C10 C5 111.14(16) . . ?
C1 C10 C9 111.13(15) . . ?
C1 C10 H10 106.6 . . ?
C5 C10 C9 114.30(16) . . ?
C5 C10 H10 106.6 . . ?
C9 C10 H10 106.6 . . ?
O11 C11 C9 119.97(18) . . ?
O11 C11 C12 119.51(19) . . ?
C12 C11 C9 120.48(16) . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
C11 C12 C13 108.11(16) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C12 C13 C14 109.24(16) . . ?
C12 C13 C18 106.79(16) . . ?
C17 C13 C12 121.73(17) . . ?
C17 C13 C14 100.82(15) . . ?
C17 C13 C18 104.95(16) . . ?
C18 C13 C14 113.46(17) . . ?
C8 C14 C13 107.92(15) . . ?
C8 C14 C15 116.60(16) . . ?
C8 C14 C20 113.28(17) . . ?
C15 C14 C13 101.21(16) . . ?
C20 C14 C13 112.30(16) . . ?
C20 C14 C15 105.00(16) . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 C14 101.56(16) . . ?
C16 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
C15 C16 H16 124.0 . . ?
C17 C16 C15 112.06(18) . . ?
C17 C16 H16 124.0 . . ?
C16 C17 C13 108.93(18) . . ?
C16 C17 C21 124.88(19) . . ?
C21 C17 C13 124.68(17) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O21 C21 C17 120.13(19) . . ?
O21 C21 C22 120.1(2) . . ?
C17 C21 C22 119.70(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C23 H23B 109.5 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O25 H25 109.5 . . ?
O25 C25 H25A 109.5 . . ?
O25 C25 H25B 109.5 . . ?
O25 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_date_sample_data_collection 2017-03-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.310
_oxdiff_exptl_absorpt_empirical_full_min 0.654
