# 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_dgige8
_database_code_depnum_ccdc_archive 'CCDC 1956891'
loop_
_audit_author_name
_audit_author_address
'Thierry Maris'
;University of Montreal
Canada
;
_audit_update_record             
;
2019-09-30 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H16 O8), 1.25(H2 O)'
_chemical_formula_sum            'C24 H34.50 O17.25'
_chemical_formula_weight         599.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0057 '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 0.0389 0.0241 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.2032(9)
_cell_length_b                   6.1100(3)
_cell_length_c                   10.9617(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.2710(10)
_cell_angle_gamma                90
_cell_volume                     1251.81(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.725
_cell_measurement_theta_min      3.606
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.8760. The λ/2 correction factor is Not present.'
_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    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             633
_exptl_crystal_recrystallization_method 'crystallized in Acetone/Heptane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19903
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.695
_diffrn_reflns_theta_min         4.116
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2859
_reflns_number_total             2861
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_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         0.407
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.161(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.145
_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)+(0.0879P)²+0.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0(2)
 -0.0(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H,H) groups
3. Restrained distances
 O2-H2 = O7-H7 = O9-H9A
 0.85 with sigma of 0.002
 O2-H2 \\sim O7-H7 \\sim O9-H9A
 with sigma of 0.002
4. Others
 Fixed Sof: O10(0.125) H10A(0.125) H10B(0.125)
5.a Riding coordinates:
 O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C6(H6), C7(H7A), C8(H8), C9(H9), C10(H10),
 C12(H12)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B)
;
_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
O1 O 0.28458(9) 0.3094(3) 0.68328(16) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.40908(9) 0.4790(3) 0.51271(15) 0.0226(4) Uani 1 1 d D . . . .
H2 H 0.4383(16) 0.585(4) 0.521(3) 0.034 Uiso 1 1 d DR . . . .
O3 O 0.44438(11) 0.4046(5) 0.85156(17) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.44150(9) 0.7318(4) 0.75265(19) 0.0335(5) Uani 1 1 d . . . . .
O5 O 0.25731(8) 0.6766(3) 0.77881(14) 0.0188(4) Uani 1 1 d . . . . .
O6 O 0.16807(9) 0.3944(3) 0.92785(15) 0.0254(4) Uani 1 1 d . . . . .
O7 O 0.06696(8) 0.6557(3) 0.64734(16) 0.0219(4) Uani 1 1 d D . . . .
H7 H 0.076(2) 0.766(4) 0.606(3) 0.033 Uiso 1 1 d DR . . . .
O8 O 0.10915(8) 0.2363(3) 0.74590(15) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.31838(10) 0.4872(4) 0.63540(19) 0.0176(5) Uani 1 1 d . . . . .
H1 H 0.290881 0.518067 0.548001 0.021 Uiso 1 1 calc R . . . .
C2 C 0.39483(11) 0.4146(4) 0.6296(2) 0.0204(5) Uani 1 1 d . . . . .
H2A H 0.396813 0.251245 0.634251 0.024 Uiso 1 1 calc R . . . .
C3 C 0.45157(12) 0.5050(6) 0.7390(2) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.500427 0.476673 0.724973 0.035 Uiso 1 1 calc R . . . .
C4 C 0.38354(12) 0.7361(5) 0.8167(2) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.381500 0.879720 0.859508 0.036 Uiso 1 1 calc R . . . .
C5 C 0.40427(13) 0.5528(7) 0.9112(2) 0.0373(8) Uani 1 1 d . . . . .
H5A H 0.433995 0.608477 0.991117 0.045 Uiso 1 1 calc R . . . .
H5B H 0.361310 0.480243 0.927921 0.045 Uiso 1 1 calc R . . . .
C6 C 0.31503(11) 0.6949(4) 0.7166(2) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.305943 0.824943 0.659803 0.024 Uiso 1 1 calc R . . . .
C7 C 0.19584(11) 0.5924(4) 0.69371(19) 0.0153(4) Uani 1 1 d . . . . .
H7A H 0.189158 0.675473 0.613243 0.018 Uiso 1 1 calc R . . . .
C8 C 0.12862(11) 0.6263(4) 0.7467(2) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.135408 0.758230 0.802155 0.021 Uiso 1 1 calc R . . . .
C9 C 0.11192(11) 0.4279(4) 0.82009(19) 0.0190(5) Uani 1 1 d . . . . .
H9 H 0.065450 0.449561 0.844981 0.023 Uiso 1 1 calc R . . . .
C10 C 0.18366(11) 0.1932(4) 0.7553(2) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.191199 0.037764 0.732890 0.025 Uiso 1 1 calc R . . . .
C11 C 0.21542(12) 0.2342(5) 0.8939(2) 0.0267(5) Uani 1 1 d . . . . .
H11A H 0.216046 0.098225 0.943242 0.032 Uiso 1 1 calc R . . . .
H11B H 0.264779 0.291906 0.907467 0.032 Uiso 1 1 calc R . . . .
C12 C 0.20967(11) 0.3500(4) 0.6673(2) 0.0177(4) Uani 1 1 d . . . . .
H12 H 0.184797 0.314627 0.578959 0.021 Uiso 1 1 calc R . . . .
O9 O 0.000000 0.3085(4) 0.500000 0.0240(5) Uani 1 2 d DS T P . .
O10 O 0.500000 0.064(2) 1.000000 0.035(2) Uani 0.25 2 d S T P . .
H10A H 0.544530 0.096932 1.031710 0.052 Uiso 0.125 1 d R . . . .
H10B H 0.489040 0.136192 0.929890 0.052 Uiso 0.125 1 d R . . . .
H9A H 0.020(2) 0.403(5) 0.554(3) 0.052 Uiso 1 1 d DR . . . .


_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 1.426(3) . ?
O1 C12 1.430(2) . ?
O2 H2 0.850(2) . ?
O2 C2 1.425(3) . ?
O3 C3 1.413(4) . ?
O3 C5 1.439(4) . ?
O4 C3 1.412(4) . ?
O4 C4 1.446(3) . ?
O5 C6 1.433(2) . ?
O5 C7 1.422(2) . ?
O6 C9 1.420(2) . ?
O6 C11 1.442(3) . ?
O7 H7 0.850(2) . ?
O7 C8 1.424(2) . ?
O8 C9 1.420(3) . ?
O8 C10 1.435(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.549(3) . ?
C1 C6 1.560(3) . ?
C2 H2A 1.0000 . ?
C2 C3 1.527(3) . ?
C3 H3 1.0000 . ?
C4 H4 1.0000 . ?
C4 C5 1.515(5) . ?
C4 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 H7A 1.0000 . ?
C7 C8 1.546(3) . ?
C7 C12 1.544(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.529(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.522(3) . ?
C10 C12 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
O9 H9A 0.850(2) . ?
O9 H9A 0.850(2) 2_556 ?
O10 H10A 0.8700 . ?
O10 H10A 0.8700 2_657 ?
O10 H10B 0.8700 2_657 ?
O10 H10B 0.8700 . ?

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
C1 O1 C12 110.66(17) . . ?
C2 O2 H2 112(2) . . ?
C3 O3 C5 107.0(2) . . ?
C3 O4 C4 102.1(2) . . ?
C7 O5 C6 109.41(15) . . ?
C9 O6 C11 106.67(17) . . ?
C8 O7 H7 106(3) . . ?
C9 O8 C10 101.79(16) . . ?
O1 C1 H1 108.1 . . ?
O1 C1 C2 108.25(18) . . ?
O1 C1 C6 109.13(16) . . ?
C2 C1 H1 108.1 . . ?
C2 C1 C6 114.84(17) . . ?
C6 C1 H1 108.1 . . ?
O2 C2 C1 109.73(18) . . ?
O2 C2 H2A 108.0 . . ?
O2 C2 C3 110.91(18) . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 C1 112.11(17) . . ?
C3 C2 H2A 108.0 . . ?
O3 C3 C2 109.5(2) . . ?
O3 C3 H3 110.0 . . ?
O4 C3 O3 106.9(2) . . ?
O4 C3 C2 110.4(2) . . ?
O4 C3 H3 110.0 . . ?
C2 C3 H3 110.0 . . ?
O4 C4 H4 111.2 . . ?
O4 C4 C5 102.0(2) . . ?
O4 C4 C6 106.25(18) . . ?
C5 C4 H4 111.2 . . ?
C5 C4 C6 114.6(2) . . ?
C6 C4 H4 111.2 . . ?
O3 C5 C4 103.8(2) . . ?
O3 C5 H5A 111.0 . . ?
O3 C5 H5B 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
O5 C6 C1 110.24(17) . . ?
O5 C6 C4 107.69(17) . . ?
O5 C6 H6 108.4 . . ?
C1 C6 H6 108.4 . . ?
C4 C6 C1 113.72(19) . . ?
C4 C6 H6 108.4 . . ?
O5 C7 H7A 108.3 . . ?
O5 C7 C8 110.12(16) . . ?
O5 C7 C12 108.52(17) . . ?
C8 C7 H7A 108.3 . . ?
C12 C7 H7A 108.3 . . ?
C12 C7 C8 113.16(17) . . ?
O7 C8 C7 110.43(16) . . ?
O7 C8 H8 109.4 . . ?
O7 C8 C9 105.32(16) . . ?
C7 C8 H8 109.4 . . ?
C9 C8 C7 112.68(18) . . ?
C9 C8 H8 109.4 . . ?
O6 C9 O8 106.21(18) . . ?
O6 C9 C8 109.94(18) . . ?
O6 C9 H9 110.3 . . ?
O8 C9 C8 109.71(16) . . ?
O8 C9 H9 110.3 . . ?
C8 C9 H9 110.3 . . ?
O8 C10 H10 110.8 . . ?
O8 C10 C11 101.89(17) . . ?
O8 C10 C12 107.79(18) . . ?
C11 C10 H10 110.8 . . ?
C11 C10 C12 114.48(19) . . ?
C12 C10 H10 110.8 . . ?
O6 C11 C10 103.73(18) . . ?
O6 C11 H11A 111.0 . . ?
O6 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
O1 C12 C7 110.77(17) . . ?
O1 C12 C10 106.27(18) . . ?
O1 C12 H12 108.9 . . ?
C7 C12 H12 108.9 . . ?
C10 C12 C7 112.90(17) . . ?
C10 C12 H12 108.9 . . ?
H9A O9 H9A 95(6) . 2_556 ?
H10A O10 H10A 153.0 . 2_657 ?
H10A O10 H10B 104.5 2_657 2_657 ?
H10A O10 H10B 104.5 . . ?
H10A O10 H10B 60.8 . 2_657 ?
H10B O10 H10A 60.8 . 2_657 ?
H10B O10 H10B 118.8 . 2_657 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O9 0.850(2) 1.856(9) 2.689(3) 166(4) 3 yes
O7 H7 O2 0.850(2) 1.909(7) 2.750(2) 170(3) 4_556 yes
O10 H10A O3 0.87 2.26 2.707(10) 112.2 2_657 yes
O10 H10B O3 0.87 1.96 2.707(10) 143.9 . yes
O9 H9A O7 0.850(2) 1.957(9) 2.794(3) 168(4) . yes
O9 H9A O8 0.850(2) 2.60(4) 3.0430(17) 114(3) . yes

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 135.07(19) . . . . ?
O1 C1 C2 C3 -101.2(2) . . . . ?
O1 C1 C6 O5 -23.1(2) . . . . ?
O1 C1 C6 C4 97.9(2) . . . . ?
O2 C2 C3 O3 -168.5(2) . . . . ?
O2 C2 C3 O4 74.1(2) . . . . ?
O4 C4 C5 O3 -28.7(3) . . . . ?
O4 C4 C6 O5 174.4(2) . . . . ?
O4 C4 C6 C1 51.9(3) . . . . ?
O5 C7 C8 O7 149.10(17) . . . . ?
O5 C7 C8 C9 -93.4(2) . . . . ?
O5 C7 C12 O1 -27.0(2) . . . . ?
O5 C7 C12 C10 92.1(2) . . . . ?
O7 C8 C9 O6 -175.43(16) . . . . ?
O7 C8 C9 O8 68.1(2) . . . . ?
O8 C10 C11 O6 -28.9(2) . . . . ?
O8 C10 C12 O1 177.45(17) . . . . ?
O8 C10 C12 C7 55.8(2) . . . . ?
C1 O1 C12 C7 -39.5(2) . . . . ?
C1 O1 C12 C10 -162.52(17) . . . . ?
C1 C2 C3 O3 68.4(3) . . . . ?
C1 C2 C3 O4 -49.0(3) . . . . ?
C2 C1 C6 O5 -144.86(19) . . . . ?
C2 C1 C6 C4 -23.8(3) . . . . ?
C3 O3 C5 C4 5.1(3) . . . . ?
C3 O4 C4 C5 41.4(2) . . . . ?
C3 O4 C4 C6 -79.0(3) . . . . ?
C4 O4 C3 O3 -40.0(2) . . . . ?
C4 O4 C3 C2 79.0(2) . . . . ?
C5 O3 C3 O4 21.5(3) . . . . ?
C5 O3 C3 C2 -98.1(3) . . . . ?
C5 C4 C6 O5 62.6(3) . . . . ?
C5 C4 C6 C1 -59.9(3) . . . . ?
C6 O5 C7 C8 -165.60(18) . . . . ?
C6 O5 C7 C12 70.0(2) . . . . ?
C6 C1 C2 O2 -102.7(2) . . . . ?
C6 C1 C2 C3 21.0(3) . . . . ?
C6 C4 C5 O3 85.7(2) . . . . ?
C7 O5 C6 C1 -43.0(2) . . . . ?
C7 O5 C6 C4 -167.6(2) . . . . ?
C7 C8 C9 O6 64.1(2) . . . . ?
C7 C8 C9 O8 -52.3(2) . . . . ?
C8 C7 C12 O1 -149.49(16) . . . . ?
C8 C7 C12 C10 -30.4(2) . . . . ?
C9 O6 C11 C10 3.8(2) . . . . ?
C9 O8 C10 C11 42.8(2) . . . . ?
C9 O8 C10 C12 -78.1(2) . . . . ?
C10 O8 C9 O6 -42.07(19) . . . . ?
C10 O8 C9 C8 76.71(19) . . . . ?
C11 O6 C9 O8 23.3(2) . . . . ?
C11 O6 C9 C8 -95.3(2) . . . . ?
C11 C10 C12 O1 64.9(2) . . . . ?
C11 C10 C12 C7 -56.8(3) . . . . ?
C12 O1 C1 C2 -168.32(16) . . . . ?
C12 O1 C1 C6 66.1(2) . . . . ?
C12 C7 C8 O7 -89.3(2) . . . . ?
C12 C7 C8 C9 28.2(2) . . . . ?
C12 C10 C11 O6 87.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id JSTG020334
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(2)
2 -0.0(2)

