# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_pdy-dp-25_collect
_database_code_depnum_ccdc_archive 'CCDC 1832654'
loop_
_audit_author_name
_audit_author_address
'Anthrininone A'
;South China Sea Institute of Oceanology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C25 H28 O10'
_chemical_formula_sum            'C25 H28 O10'
_chemical_formula_weight         488.49
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C H O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           ' C 2y (x,y,-x+z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z+1/2
4 -x+1/2,y+1/2,-z+1/2

_symmetry_Int_Tables_number      5
_cell_length_a                   11.9189(4)
_cell_length_b                   6.5987(2)
_cell_length_c                   26.7335(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.124(4)
_cell_angle_gamma                90
_cell_volume                     2069.83(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4340
_cell_measurement_theta_min      3.8600
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5675
_exptl_crystal_description       plate
_exptl_crystal_F_000             1035.9094
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9974
_diffrn_reflns_theta_full        73.8672
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         3.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9575
_diffrn_measured_fraction_theta_max 0.9575
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  22.00   0.50    2.80    --    0.00 -57.00 -30.00   78
  2  ω    -58.00 -31.00   0.50    2.80    --    0.00 -19.00  30.00   54
  3  ω    -23.00   2.00   0.50    2.80    --    0.00 -19.00  30.00   50
  4  ω    -89.00 -24.00   0.50    2.80    --    0.00 -57.00 -30.00  130
  5  ω    -30.00  31.00   0.50    2.80    --    0.00 -82.00  30.00  122
  6  ω    -25.00   5.00   0.50    2.80    --    0.00 -82.00-150.00   60
  7  ω      6.00  31.00   0.50   25.36    --   94.60 -82.00 -30.00   50
  8  ω    136.00 183.00   0.50   25.36    --   94.60   0.00 -60.00   94
  9  ω      6.00 115.00   0.50   25.36    --   94.60 -61.00  90.00  218
 10  ω      5.00 100.00   0.50   25.36    --   94.60 -30.00-150.00  190
 11  ω      9.00 106.00   0.50   25.36    --   94.60 -30.00 120.00  194
 12  ω     64.00 123.00   0.50   25.36    --   94.60 -82.00-180.00  118
 13  ω      8.00 116.00   0.50   25.36    --   94.60 -61.00 -30.00  216
 14  ω     96.00 123.00   0.50   25.36    --   94.60  30.00 -30.00   54
 15  ω    141.00 183.00   0.50   25.36    --   94.60  30.00 -30.00   84
 16  ω     53.00 121.00   0.50   25.36    --   94.60 -82.00 -30.00  136
 17  ω      7.00 125.00   0.50   25.36    --   94.60 -82.00  90.00  236
 18  ω      5.00 108.00   0.50   25.36    --   94.60   0.00 -60.00  206
 19  ω     39.00  64.00   0.50   25.36    --   94.60 -61.00-180.00   50
 20  ω     67.00 118.00   0.50   25.36    --   94.60 -61.00-180.00  102
 21  ω     91.00 118.00   0.50   25.36    --   94.60 -82.00 -60.00   54
 22  ω     87.00 114.00   0.50   25.36    --   94.60 -82.00  60.00   54
 23  ω     89.00 116.00   0.50   25.36    --   94.60 -82.00-124.97   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0112845000
_diffrn_orient_matrix_UB_12      0.2312972000
_diffrn_orient_matrix_UB_13      0.0070148000
_diffrn_orient_matrix_UB_21      0.0070015000
_diffrn_orient_matrix_UB_22      0.0238222000
_diffrn_orient_matrix_UB_23      -0.0566787000
_diffrn_orient_matrix_UB_31      -0.1306357000
_diffrn_orient_matrix_UB_32      0.0212824000
_diffrn_orient_matrix_UB_33      -0.0127748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.929
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                3819
_reflns_number_total             4013
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.2334
_refine_diff_density_min         -0.1984
_refine_diff_density_rms         0.0452
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(11)
_refine_ls_d_res_high            0.8025
_refine_ls_d_res_low             11.4942
_refine_ls_goodness_of_fit_ref   1.0239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.0239
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+1.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0909
_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:
 C17(H17), C7(H7), C14(H14), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C16(H16a,H16b), C19(H19a,H19b), C8(H8a,H8b), C11(H11a,H11b),
 C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2a)
2.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O3(H3), O6(H6)
;
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_refinement_flags_posn
O7 O 0.67295(10) 0.70372(18) 0.38417(5) 0.0187(3) Uani 1.000000 .
O8 O 0.71763(10) 0.36885(17) 0.41112(5) 0.0184(3) Uani 1.000000 .
O2 O 0.87572(10) 0.27771(19) 0.23105(4) 0.0200(3) Uani 1.000000 .
H2 H 0.82275(11) 0.270(4) 0.20698(9) 0.0300(4) Uiso 1.000000 GR
O1 O 0.66482(10) 0.2792(2) 0.18628(5) 0.0219(3) Uani 1.000000 .
O5 O 0.70411(11) 0.69157(19) 0.54269(5) 0.0222(3) Uani 1.000000 .
O4 O 1.14842(11) 0.26618(19) 0.45755(5) 0.0233(3) Uani 1.000000 .
H4 H 1.2060(10) 0.197(3) 0.4588(5) 0.0349(4) Uiso 1.000000 GR
O3 O 1.13878(11) 0.52916(19) 0.37271(5) 0.0242(3) Uani 1.000000 .
H3 H 1.1807(17) 0.5506(4) 0.4000(4) 0.0363(4) Uiso 1.000000 GR
O10 O 0.36547(10) 0.3241(2) 0.28008(5) 0.0228(3) Uani 1.000000 .
O6 O 0.68216(11) 1.00353(19) 0.47117(5) 0.0233(3) Uani 1.000000 .
H6 H 0.7032(11) 1.1076(10) 0.4588(9) 0.0349(4) Uiso 1.000000 GR
O9 O 0.37907(13) 0.0228(2) 0.40084(6) 0.0393(4) Uani 1.000000 .
C9A C 0.71614(14) 0.2957(3) 0.27552(6) 0.0182(3) Uani 1.000000 .
C1 C 0.63372(14) 0.2877(3) 0.22817(6) 0.0183(3) Uani 1.000000 .
C17 C 0.72125(15) 0.6565(3) 0.49201(7) 0.0199(4) Uani 1.000000 .
H17 H 0.78086(15) 0.5533(3) 0.49342(7) 0.0238(4) Uiso 1.000000 R
C10A C 0.87550(14) 0.3242(2) 0.36652(6) 0.0181(3) Uani 1.000000 .
C4A C 0.67827(14) 0.3127(3) 0.32195(6) 0.0182(3) Uani 1.000000 .
C3 C 0.47725(14) 0.3140(3) 0.27563(7) 0.0184(3) Uani 1.000000 .
C15 C 0.63127(14) 0.5297(3) 0.40535(7) 0.0181(3) Uani 1.000000 .
C10 C 0.75780(14) 0.3338(3) 0.36583(6) 0.0176(3) Uani 1.000000 .
C7 C 1.11900(15) 0.3159(3) 0.36660(7) 0.0206(4) Uani 1.000000 .
H7 H 1.19133(15) 0.2489(3) 0.36436(7) 0.0247(4) Uiso 1.000000 R
C8A C 0.91348(14) 0.3021(3) 0.32026(6) 0.0183(3) Uani 1.000000 .
C9 C 0.83389(14) 0.2919(3) 0.27489(6) 0.0182(3) Uani 1.000000 .
C6 C 1.07089(15) 0.2237(3) 0.41104(7) 0.0207(4) Uani 1.000000 .
C5 C 0.96022(15) 0.3318(3) 0.41583(7) 0.0212(4) Uani 1.000000 .
H5a H 0.97659(15) 0.4721(3) 0.42527(7) 0.0255(4) Uiso 1.000000 R
H5b H 0.92703(15) 0.2685(3) 0.44256(7) 0.0255(4) Uiso 1.000000 R
C2 C 0.51369(15) 0.2939(3) 0.23141(7) 0.0201(3) Uani 1.000000 .
H2a H 0.46018(15) 0.2835(3) 0.20168(7) 0.0242(4) Uiso 1.000000 R
C16 C 0.61281(16) 0.5714(3) 0.45936(7) 0.0196(4) Uani 1.000000 .
H16a H 0.59124(16) 0.4467(3) 0.47441(7) 0.0235(4) Uiso 1.000000 R
H16b H 0.55105(16) 0.6678(3) 0.45856(7) 0.0235(4) Uiso 1.000000 R
C19 C 0.77369(14) 0.7928(3) 0.41350(6) 0.0199(3) Uani 1.000000 .
H19a H 0.83680(14) 0.6993(3) 0.41437(6) 0.0239(4) Uiso 1.000000 R
H19b H 0.79210(14) 0.9154(3) 0.39661(6) 0.0239(4) Uiso 1.000000 R
C14 C 0.52432(15) 0.4684(3) 0.36628(7) 0.0200(4) Uani 1.000000 .
H14 H 0.49472(15) 0.5897(3) 0.34727(7) 0.0239(4) Uiso 1.000000 R
C8 C 1.03773(14) 0.2873(3) 0.31654(6) 0.0197(3) Uani 1.000000 .
H8a H 1.05465(14) 0.3888(3) 0.29269(6) 0.0237(4) Uiso 1.000000 R
H8b H 1.05166(14) 0.1554(3) 0.30282(6) 0.0237(4) Uiso 1.000000 R
C18 C 0.76183(15) 0.8446(3) 0.46751(7) 0.0205(4) Uani 1.000000 .
H18 H 0.83661(15) 0.8841(3) 0.48646(7) 0.0246(4) Uiso 1.000000 R
C4 C 0.55397(14) 0.3048(3) 0.32705(6) 0.0177(3) Uani 1.000000 .
C11 C 0.52545(16) 0.0996(3) 0.35122(7) 0.0215(4) Uani 1.000000 .
H11a H 0.49700(16) 0.0019(3) 0.32493(7) 0.0257(4) Uiso 1.000000 R
H11b H 0.59292(16) 0.0441(3) 0.37238(7) 0.0257(4) Uiso 1.000000 R
C12 C 0.43558(16) 0.1468(3) 0.38272(7) 0.0250(4) Uani 1.000000 .
C21 C 0.28294(15) 0.3129(3) 0.23394(7) 0.0252(4) Uani 1.000000 .
H21a H 0.2933(9) 0.4255(14) 0.2124(3) 0.0379(6) Uiso 1.000000 GR
H21b H 0.2929(9) 0.1885(12) 0.2166(3) 0.0379(6) Uiso 1.000000 GR
H21c H 0.20754(15) 0.317(3) 0.24193(8) 0.0379(6) Uiso 1.000000 GR
C13 C 0.42762(16) 0.3733(3) 0.38916(7) 0.0261(4) Uani 1.000000 .
H13a H 0.43558(16) 0.4077(3) 0.42488(7) 0.0313(5) Uiso 1.000000 R
H13b H 0.35444(16) 0.4227(3) 0.37174(7) 0.0313(5) Uiso 1.000000 R
C20 C 1.05453(15) -0.0036(3) 0.40458(7) 0.0226(4) Uani 1.000000 .
H20a H 1.1238(4) -0.0640(4) 0.3980(5) 0.0339(6) Uiso 1.000000 GR
H20b H 1.0355(11) -0.0604(4) 0.4351(2) 0.0339(6) Uiso 1.000000 GR
H20c H 0.9940(8) -0.0302(3) 0.3766(3) 0.0339(6) Uiso 1.000000 GR
H5 H 0.667(2) 0.809(5) 0.5452(10) 0.043(7) Uiso 1.000000 .


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
O7 C15 1.409(2) . ?
O7 C19 1.439(2) . ?
O8 C15 1.468(2) . ?
O8 C10 1.397(2) . ?
O2 H2 0.8200 . ?
O2 C9 1.355(2) . ?
O1 C1 1.241(2) . ?
O5 C17 1.424(2) . ?
O5 H5 0.90(3) . ?
O4 H4 0.8200 . ?
O4 C6 1.440(2) . ?
O3 H3 0.8200 . ?
O3 C7 1.432(2) . ?
O10 C3 1.360(2) . ?
O10 C21 1.438(2) . ?
O6 H6 0.8200 . ?
O6 C18 1.430(2) . ?
O9 C12 1.214(2) . ?
C9A C1 1.461(2) . ?
C9A C4A 1.398(2) . ?
C9A C9 1.407(2) . ?
C1 C2 1.449(2) . ?
C17 H17 0.9800 . ?
C17 C16 1.533(2) . ?
C17 C18 1.521(2) . ?
C10A C10 1.401(2) . ?
C10A C8A 1.397(2) . ?
C10A C5 1.514(2) . ?
C4A C10 1.379(2) . ?
C4A C4 1.512(2) . ?
C3 C2 1.336(2) . ?
C3 C4 1.512(2) . ?
C15 C16 1.523(2) . ?
C15 C14 1.553(2) . ?
C7 H7 0.9800 . ?
C7 C6 1.533(3) . ?
C7 C8 1.520(2) . ?
C8A C9 1.404(2) . ?
C8A C8 1.505(2) . ?
C6 C5 1.525(2) . ?
C6 C20 1.518(2) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C2 H2a 0.9300 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C18 1.515(2) . ?
C14 H14 0.9800 . ?
C14 C4 1.587(2) . ?
C14 C13 1.531(2) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C18 H18 0.9800 . ?
C4 C11 1.564(2) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.507(3) . ?
C12 C13 1.509(3) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 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
C19 O7 C15 115.68(13) . . ?
C10 O8 C15 111.69(12) . . ?
C9 O2 H2 109.5 . . ?
H5 O5 C17 111.4(17) . . ?
C6 O4 H4 109.5 . . ?
C7 O3 H3 109.5 . . ?
C21 O10 C3 117.08(13) . . ?
C18 O6 H6 109.5 . . ?
C4A C9A C1 119.97(15) . . ?
C9 C9A C1 120.62(15) . . ?
C9 C9A C4A 119.39(15) . . ?
C9A C1 O1 121.44(15) . . ?
C2 C1 O1 120.65(15) . . ?
C2 C1 C9A 117.90(15) . . ?
H17 C17 O5 107.48(9) . . ?
C16 C17 O5 110.70(14) . . ?
C16 C17 H17 107.48(9) . . ?
C18 C17 O5 112.75(14) . . ?
C18 C17 H17 107.48(9) . . ?
C18 C17 C16 110.72(14) . . ?
C8A C10A C10 118.20(15) . . ?
C5 C10A C10 121.52(15) . . ?
C5 C10A C8A 120.26(15) . . ?
C10 C4A C9A 118.84(16) . . ?
C4 C4A C9A 123.47(15) . . ?
C4 C4A C10 117.68(15) . . ?
C2 C3 O10 123.93(16) . . ?
C4 C3 O10 111.56(14) . . ?
C4 C3 C2 124.18(15) . . ?
O8 C15 O7 109.96(12) . . ?
C16 C15 O7 110.71(14) . . ?
C16 C15 O8 104.27(13) . . ?
C14 C15 O7 104.35(13) . . ?
C14 C15 O8 111.09(13) . . ?
C14 C15 C16 116.50(14) . . ?
C10A C10 O8 119.40(15) . . ?
C4A C10 O8 117.69(15) . . ?
C4A C10 C10A 122.90(16) . . ?
H7 C7 O3 108.75(9) . . ?
C6 C7 O3 112.23(15) . . ?
C6 C7 H7 108.75(9) . . ?
C8 C7 O3 106.81(14) . . ?
C8 C7 H7 108.75(9) . . ?
C8 C7 C6 111.47(14) . . ?
C9 C8A C10A 119.66(15) . . ?
C8 C8A C10A 122.76(15) . . ?
C8 C8A C9 117.58(15) . . ?
C9A C9 O2 122.09(15) . . ?
C8A C9 O2 117.07(15) . . ?
C8A C9 C9A 120.85(15) . . ?
C7 C6 O4 108.73(14) . . ?
C5 C6 O4 105.63(14) . . ?
C5 C6 C7 109.04(14) . . ?
C20 C6 O4 109.93(14) . . ?
C20 C6 C7 111.22(15) . . ?
C20 C6 C5 112.10(15) . . ?
C6 C5 C10A 111.44(14) . . ?
H5a C5 C10A 109.34(9) . . ?
H5a C5 C6 109.34(10) . . ?
H5b C5 C10A 109.34(10) . . ?
H5b C5 C6 109.34(10) . . ?
H5b C5 H5a 108.0 . . ?
C3 C2 C1 122.26(16) . . ?
H2a C2 C1 118.87(9) . . ?
H2a C2 C3 118.87(10) . . ?
C15 C16 C17 110.97(14) . . ?
H16a C16 C17 109.44(9) . . ?
H16a C16 C15 109.44(9) . . ?
H16b C16 C17 109.44(9) . . ?
H16b C16 C15 109.44(9) . . ?
H16b C16 H16a 108.0 . . ?
H19a C19 O7 108.81(9) . . ?
H19b C19 O7 108.81(8) . . ?
H19b C19 H19a 107.7 . . ?
C18 C19 O7 113.75(13) . . ?
C18 C19 H19a 108.81(9) . . ?
C18 C19 H19b 108.81(10) . . ?
H14 C14 C15 108.31(9) . . ?
C4 C14 C15 111.71(14) . . ?
C4 C14 H14 108.31(9) . . ?
C13 C14 C15 115.14(15) . . ?
C13 C14 H14 108.31(10) . . ?
C13 C14 C4 104.83(14) . . ?
C8A C8 C7 114.58(14) . . ?
H8a C8 C7 108.62(10) . . ?
H8a C8 C8A 108.62(9) . . ?
H8b C8 C7 108.62(9) . . ?
H8b C8 C8A 108.62(10) . . ?
H8b C8 H8a 107.6 . . ?
C17 C18 O6 107.69(14) . . ?
C19 C18 O6 113.89(14) . . ?
C19 C18 C17 108.46(15) . . ?
H18 C18 O6 108.90(9) . . ?
H18 C18 C17 108.90(9) . . ?
H18 C18 C19 108.90(9) . . ?
C3 C4 C4A 111.24(14) . . ?
C14 C4 C4A 111.81(14) . . ?
C14 C4 C3 113.84(14) . . ?
C11 C4 C4A 110.76(14) . . ?
C11 C4 C3 105.64(14) . . ?
C11 C4 C14 103.06(13) . . ?
H11a C11 C4 110.49(9) . . ?
H11b C11 C4 110.49(9) . . ?
H11b C11 H11a 108.7 . . ?
C12 C11 C4 106.21(14) . . ?
C12 C11 H11a 110.49(10) . . ?
C12 C11 H11b 110.49(10) . . ?
C11 C12 O9 125.63(19) . . ?
C13 C12 O9 124.87(19) . . ?
C13 C12 C11 109.50(16) . . ?
H21a C21 O10 109.5 . . ?
H21b C21 O10 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 O10 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C12 C13 C14 107.06(16) . . ?
H13a C13 C14 110.31(10) . . ?
H13a C13 C12 110.31(11) . . ?
H13b C13 C14 110.31(10) . . ?
H13b C13 C12 110.31(11) . . ?
H13b C13 H13a 108.6 . . ?
H20a C20 C6 109.5 . . ?
H20b C20 C6 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C6 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?


_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.532
