# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_liuhongxin_m20_collect
_audit_block_doi                 10.5517/ccdc.csd.cc212zpt
_database_code_depnum_ccdc_archive 'CCDC 1879706'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 O7, H2 O'
_chemical_formula_sum            'C20 H24 O8'
_chemical_formula_weight         392.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H88 O36 '
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                   6.50260(10)
_cell_length_b                   13.1145(2)
_cell_length_c                   21.4093(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1825.75(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4780
_cell_measurement_theta_min      4.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77553
_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_absorpt_special_details   ?
_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    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8427
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.748
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   0.50    0.50    --    0.00 -82.00-180.00   98
  2  ω     44.00  82.00   0.50    0.50    --    0.00  19.00 -30.00   76
  3  ω    -16.00  23.00   0.50    0.50    --    0.00  19.00 -30.00   78
  4  ω      5.00  50.00   0.50    2.00    --   94.60 -45.00  30.00   90
  5  ω     60.00 118.00   0.50    2.00    --   94.60 -61.00-180.00  116
  6  ω     61.00  93.00   0.50    2.00    --   94.60 -45.00  30.00   64
  7  ω     40.00 114.00   0.50    2.00    --   94.60 -45.00-120.00  148
  8  ω      8.00  34.00   0.50    2.00    --   94.60 -45.00-120.00   52
  9  ω     17.00 111.00   0.50    2.00    --   94.60 -30.00-120.00  188
 10  ω     79.00 179.00   0.50    2.00    --   94.60  15.00-180.00  200
 11  ω     13.00  71.00   0.50    2.00    --   94.60 -45.00-150.00  116
;
_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      0.0313855000
_diffrn_orient_matrix_UB_12      0.0828731000
_diffrn_orient_matrix_UB_13      0.0501099000
_diffrn_orient_matrix_UB_21      -0.0921803000
_diffrn_orient_matrix_UB_22      -0.0715239000
_diffrn_orient_matrix_UB_23      0.0497548000
_diffrn_orient_matrix_UB_31      0.2158901000
_diffrn_orient_matrix_UB_32      -0.0426264000
_diffrn_orient_matrix_UB_33      0.0139440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                3465
_reflns_number_total             3563
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.068
_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)+(0.0350P)²+0.4186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0729
_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, All O(H,H) groups
2.a Free rotating group:
 O28(H28A,H28B)
2.b Ternary CH refined with riding coordinates:
 C16(H16A)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C1(H1), C3(H3)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
2.f Idealised tetrahedral OH refined as rotating group:
 O16(H16), O26(H26), O15(H15), O27(H27)
;
_atom_sites_solution_hydrogens   mixed
_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
O4 O 0.4540(2) 0.35501(10) 0.47775(6) 0.0201(3) Uani 1 1 d . . . . .
O8 O 0.6794(2) 0.52245(9) 0.58270(6) 0.0184(3) Uani 1 1 d . . . . .
O16 O 0.7072(2) 0.24223(9) 0.60872(6) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.7979 0.2162 0.5874 0.028 Uiso 1 1 calc GR . . . .
O26 O 0.9031(2) 0.39936(10) 0.37547(7) 0.0215(3) Uani 1 1 d . . . . .
H26 H 0.9987 0.3587 0.3773 0.032 Uiso 1 1 calc GR . . . .
O15 O 0.8711(2) 0.64181(10) 0.34110(6) 0.0224(3) Uani 1 1 d . . . . .
H15 H 0.9296 0.6972 0.3403 0.034 Uiso 1 1 calc GR . . . .
O14 O 0.3636(2) 0.56119(10) 0.34925(7) 0.0253(3) Uani 1 1 d . . . . .
O27 O 0.2617(2) 0.43550(11) 0.26534(7) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.2490 0.4839 0.2893 0.040 Uiso 1 1 calc GR . . . .
O28 O 0.9561(2) 0.84268(11) 0.34117(7) 0.0294(3) Uani 1 1 d . . . . .
H28A H 1.0382 0.8803 0.3618 0.044 Uiso 1 1 d G . . . .
H28B H 0.9177 0.8739 0.3084 0.044 Uiso 1 1 d G . . . .
C12 C 0.7302(3) 0.55569(13) 0.52239(8) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.6055(3) 0.52568(13) 0.47265(9) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.7690(3) 0.36920(14) 0.33104(8) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.8266(3) 0.61643(14) 0.40144(9) 0.0185(4) Uani 1 1 d . . . . .
C4 C 0.4441(3) 0.38821(15) 0.27622(9) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.8918(3) 0.62433(14) 0.51327(9) 0.0192(4) Uani 1 1 d . . . . .
C8 C 0.6587(3) 0.55279(13) 0.41177(8) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.5276(3) 0.51545(14) 0.35889(9) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.9383(3) 0.65298(14) 0.45208(9) 0.0199(4) Uani 1 1 d . . . . .
H10 H 1.0469 0.6977 0.4450 0.024 Uiso 1 1 calc R . . . .
C16 C 0.6365(3) 0.33427(13) 0.57912(9) 0.0169(4) Uani 1 1 d . . . . .
H16A H 0.4932 0.3443 0.5919 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5834(3) 0.42479(14) 0.32234(9) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.9909(3) 0.41455(15) 0.59225(9) 0.0221(4) Uani 1 1 d . . . . .
H18A H 1.0125 0.4174 0.5479 0.033 Uiso 1 1 calc GR . . . .
H18B H 1.0398 0.3505 0.6080 0.033 Uiso 1 1 calc GR . . . .
H18C H 1.0645 0.4692 0.6120 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.4166(3) 0.46299(14) 0.48555(9) 0.0198(4) Uani 1 1 d . . . . .
H14A H 0.3707 0.4757 0.5280 0.024 Uiso 1 1 calc R . . . .
H14B H 0.3075 0.4839 0.4574 0.024 Uiso 1 1 calc R . . . .
C17 C 0.7623(3) 0.42497(14) 0.60619(8) 0.0182(4) Uani 1 1 d . . . . .
C20 C 1.0105(3) 0.66958(15) 0.56688(9) 0.0263(4) Uani 1 1 d . . . . .
H20A H 0.9457 0.6511 0.6056 0.039 Uiso 1 1 calc GR . . . .
H20B H 1.0126 0.7425 0.5630 0.039 Uiso 1 1 calc GR . . . .
H20C H 1.1488 0.6440 0.5663 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.7252(3) 0.43182(15) 0.67628(9) 0.0231(4) Uani 1 1 d . . . . .
H19A H 0.7999 0.4888 0.6930 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.7713 0.3702 0.6960 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.5809 0.4409 0.6841 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.6719(4) 0.25234(16) 0.24979(9) 0.0261(4) Uani 1 1 d . . . . .
H2 H 0.7024 0.1956 0.2255 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6367(3) 0.31955(14) 0.50775(9) 0.0182(4) Uani 1 1 d . . . . .
H15A H 0.7539 0.3554 0.4903 0.022 Uiso 1 1 calc R . . . .
H15B H 0.6540 0.2476 0.4986 0.022 Uiso 1 1 calc R . . . .
C1 C 0.8121(3) 0.28432(15) 0.29439(9) 0.0230(4) Uani 1 1 d . . . . .
H1 H 0.9349 0.2491 0.2998 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4884(3) 0.30250(16) 0.24062(9) 0.0243(4) Uani 1 1 d . . . . .
H3 H 0.3951 0.2792 0.2109 0.029 Uiso 1 1 calc R . . . .


_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
O4 C14 1.447(2) . ?
O4 C15 1.428(2) . ?
O8 C12 1.402(2) . ?
O8 C17 1.476(2) . ?
O16 H16 0.8200 . ?
O16 C16 1.439(2) . ?
O26 H26 0.8200 . ?
O26 C6 1.350(2) . ?
O15 H15 0.8200 . ?
O15 C9 1.365(2) . ?
O14 C7 1.241(2) . ?
O27 H27 0.8200 . ?
O27 C4 1.359(2) . ?
O28 H28A 0.8502 . ?
O28 H28B 0.8499 . ?
C12 C13 1.395(3) . ?
C12 C11 1.398(3) . ?
C13 C8 1.395(3) . ?
C13 C14 1.504(3) . ?
C6 C5 1.422(3) . ?
C6 C1 1.390(3) . ?
C9 C8 1.392(3) . ?
C9 C10 1.391(3) . ?
C4 C5 1.423(3) . ?
C4 C3 1.388(3) . ?
C11 C10 1.396(3) . ?
C11 C20 1.505(3) . ?
C8 C7 1.499(3) . ?
C7 C5 1.469(3) . ?
C10 H10 0.9300 . ?
C16 H16A 0.9800 . ?
C16 C17 1.555(2) . ?
C16 C15 1.540(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.522(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C19 1.522(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.385(3) . ?
C2 C3 1.377(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?

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
C15 O4 C14 114.01(14) . . ?
C12 O8 C17 119.82(14) . . ?
C16 O16 H16 109.5 . . ?
C6 O26 H26 109.5 . . ?
C9 O15 H15 109.5 . . ?
C4 O27 H27 109.5 . . ?
H28A O28 H28B 109.5 . . ?
C13 C12 O8 118.58(16) . . ?
C13 C12 C11 120.82(17) . . ?
C11 C12 O8 120.38(17) . . ?
C12 C13 C14 119.27(17) . . ?
C8 C13 C12 119.81(17) . . ?
C8 C13 C14 120.92(16) . . ?
O26 C6 C5 119.36(16) . . ?
O26 C6 C1 120.13(18) . . ?
C1 C6 C5 120.51(18) . . ?
O15 C9 C8 117.58(16) . . ?
O15 C9 C10 122.89(17) . . ?
C10 C9 C8 119.52(17) . . ?
O27 C4 C5 121.37(17) . . ?
O27 C4 C3 117.16(18) . . ?
C3 C4 C5 121.47(19) . . ?
C12 C11 C20 122.21(17) . . ?
C10 C11 C12 117.86(17) . . ?
C10 C11 C20 119.90(17) . . ?
C13 C8 C7 118.77(16) . . ?
C9 C8 C13 119.74(17) . . ?
C9 C8 C7 121.45(16) . . ?
O14 C7 C8 117.15(16) . . ?
O14 C7 C5 120.98(17) . . ?
C5 C7 C8 121.77(16) . . ?
C9 C10 C11 121.72(17) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
O16 C16 H16A 107.1 . . ?
O16 C16 C17 108.02(14) . . ?
O16 C16 C15 109.37(14) . . ?
C17 C16 H16A 107.1 . . ?
C15 C16 H16A 107.1 . . ?
C15 C16 C17 117.72(15) . . ?
C6 C5 C4 117.25(17) . . ?
C6 C5 C7 123.68(17) . . ?
C4 C5 C7 119.05(17) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
O4 C14 C13 112.11(15) . . ?
O4 C14 H14A 109.2 . . ?
O4 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O8 C17 C16 110.10(14) . . ?
O8 C17 C18 111.56(15) . . ?
O8 C17 C19 103.12(14) . . ?
C18 C17 C16 111.80(15) . . ?
C18 C17 C19 110.69(16) . . ?
C19 C17 C16 109.22(15) . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.62(19) . . ?
O4 C15 C16 113.87(15) . . ?
O4 C15 H15A 108.8 . . ?
O4 C15 H15B 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.90(19) . . ?
C2 C1 H1 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.23(19) . . ?
C2 C3 H3 120.4 . . ?

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
O8 C12 C13 C8 -176.39(15) . . . . ?
O8 C12 C13 C14 2.7(2) . . . . ?
O8 C12 C11 C10 178.60(16) . . . . ?
O8 C12 C11 C20 -3.2(3) . . . . ?
O16 C16 C17 O8 -173.51(14) . . . . ?
O16 C16 C17 C18 61.90(19) . . . . ?
O16 C16 C17 C19 -60.95(19) . . . . ?
O16 C16 C15 O4 134.33(15) . . . . ?
O26 C6 C5 C4 -178.16(16) . . . . ?
O26 C6 C5 C7 0.6(3) . . . . ?
O26 C6 C1 C2 178.57(18) . . . . ?
O15 C9 C8 C13 -179.21(16) . . . . ?
O15 C9 C8 C7 -1.6(3) . . . . ?
O15 C9 C10 C11 -178.81(18) . . . . ?
O14 C7 C5 C6 179.88(17) . . . . ?
O14 C7 C5 C4 -1.3(3) . . . . ?
O27 C4 C5 C6 178.98(17) . . . . ?
O27 C4 C5 C7 0.1(3) . . . . ?
O27 C4 C3 C2 179.70(17) . . . . ?
C12 O8 C17 C16 -79.20(19) . . . . ?
C12 O8 C17 C18 45.5(2) . . . . ?
C12 O8 C17 C19 164.36(16) . . . . ?
C12 C13 C8 C9 -5.1(3) . . . . ?
C12 C13 C8 C7 177.14(16) . . . . ?
C12 C13 C14 O4 -95.8(2) . . . . ?
C12 C11 C10 C9 1.1(3) . . . . ?
C13 C12 C11 C10 -6.9(3) . . . . ?
C13 C12 C11 C20 171.29(18) . . . . ?
C13 C8 C7 O14 78.6(2) . . . . ?
C13 C8 C7 C5 -97.7(2) . . . . ?
C9 C8 C7 O14 -99.1(2) . . . . ?
C9 C8 C7 C5 84.7(2) . . . . ?
C11 C12 C13 C8 9.0(3) . . . . ?
C11 C12 C13 C14 -171.93(16) . . . . ?
C8 C13 C14 O4 83.2(2) . . . . ?
C8 C9 C10 C11 2.6(3) . . . . ?
C8 C7 C5 C6 -4.0(3) . . . . ?
C8 C7 C5 C4 174.76(16) . . . . ?
C10 C9 C8 C13 -0.5(3) . . . . ?
C10 C9 C8 C7 177.10(17) . . . . ?
C5 C6 C1 C2 -1.2(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C14 O4 C15 C16 61.2(2) . . . . ?
C14 C13 C8 C9 175.78(16) . . . . ?
C14 C13 C8 C7 -1.9(2) . . . . ?
C17 O8 C12 C13 89.3(2) . . . . ?
C17 O8 C12 C11 -96.09(19) . . . . ?
C17 C16 C15 O4 -101.94(18) . . . . ?
C20 C11 C10 C9 -177.12(18) . . . . ?
C15 O4 C14 C13 47.5(2) . . . . ?
C15 C16 C17 O8 62.1(2) . . . . ?
C15 C16 C17 C18 -62.5(2) . . . . ?
C15 C16 C17 C19 174.64(16) . . . . ?
C1 C6 C5 C4 1.6(3) . . . . ?
C1 C6 C5 C7 -179.61(18) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C3 C4 C5 C7 -179.57(18) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?

_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 2.094
_oxdiff_exptl_absorpt_empirical_full_min 0.548
