data_jw2003
_audit_creation_date              2017-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2017/1'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C20 H10 O6, 3(C2 H4 O)'
_chemical_formula_sum             'C26 H22 O9'
_chemical_formula_weight          478.43
_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' 0.0140 0.0070 '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' 0.0390 0.0250 '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            14
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    17.2624(5)
_cell_length_b                    8.6308(2)
_cell_length_c                    16.1531(5)
_cell_angle_alpha                 90
_cell_angle_beta                  109.286(2)
_cell_angle_gamma                 90
_cell_volume                      2271.57(11)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     9653
_cell_measurement_temperature     150
_cell_measurement_theta_max       54.999
_cell_measurement_theta_min       2.360
_shelx_estimated_absorpt_T_max    0.977
_shelx_estimated_absorpt_T_min    0.889
_exptl_absorpt_coefficient_mu     0.574
_exptl_absorpt_correction_T_max   0.7508
_exptl_absorpt_correction_T_min   0.6605
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1190 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.8797. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear light red'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.399
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1000
_exptl_crystal_recrystallization_method 'crystallized from Dioxane/PhMe'
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.04
_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      0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_number             29785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full         53.594
_diffrn_reflns_theta_max          55.085
_diffrn_reflns_theta_min          2.359
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 3615
_reflns_number_total              4327
_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
'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     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.622
_refine_diff_density_min          -0.446
_refine_diff_density_rms          0.055
_refine_ls_extinction_coef        0.0056(4)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref    1.031
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      374
_refine_ls_number_reflns          4327
_refine_ls_number_restraints      214
_refine_ls_R_factor_all           0.0654
_refine_ls_R_factor_gt            0.0539
_refine_ls_restrained_S_all       1.022
_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)+(0.0604P)²+2.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1298
_refine_ls_wR_factor_ref          0.1397
_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 O(H) groups
2. Restrained distances
 O1B-C1B \\sim O1B-C4B \\sim O2B-C2B \\sim O2B-C3B \\sim O1C-C1C \\sim O1C-C4C
\\sim O2C-C3C \\sim O2C-C2C
 with sigma of 0.001
 C1B-C2B \\sim C3B-C4B \\sim C1C-C2C \\sim C3C-C4C
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim O2B \\sim O1C \\sim C1C \\sim
C2C \\sim C3C \\sim C4C \\sim O2C: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(O2C)=1-FVAR(1)
 Sof(O1B)=Sof(O2B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11), C15(H15), C18(H18)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_atom_sites_solution_hydrogens    geom
_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 0.32923(10) 0.66290(18) 0.76950(9) 0.0381(4) Uani 1 1 d . . . . .
 H1 H 0.310452 0.586317 0.788783 0.057 Uiso 1 1 calc GR . . . .
 C1 C 0.21508(12) 0.5677(2) 0.54020(13) 0.0254(4) Uani 1 1 d . . . . .
 C2 C 0.23912(13) 0.5623(2) 0.63132(13) 0.0279(4) Uani 1 1 d . . . . .
 H2 H 0.213975 0.491564 0.659677 0.034 Uiso 1 1 calc R . . . .
 O2 O 0.39743(12) 0.8703(2) 0.68686(10) 0.0463(5) Uani 1 1 d . . . . .
 H2A H 0.412394 0.845107 0.740040 0.069 Uiso 1 1 calc GR . . . .
 O3 O -0.04060(10) 0.91810(19) 0.26175(10) 0.0407(4) Uani 1 1 d . . . . .
 C3 C 0.30013(13) 0.6614(2) 0.67993(13) 0.0291(5) Uani 1 1 d . . . . .
 C4 C 0.33625(13) 0.7692(2) 0.63823(14) 0.0313(5) Uani 1 1 d . . . . .
 O4 O -0.11812(9) 0.6659(2) 0.30097(10) 0.0414(4) Uani 1 1 d . . . . .
 O5 O 0.25454(9) 0.01867(16) 0.35960(10) 0.0338(4) Uani 1 1 d . . . . .
 C5 C 0.31193(13) 0.7739(2) 0.54752(14) 0.0291(5) Uani 1 1 d . . . . .
 H5 H 0.335793 0.846759 0.519029 0.035 Uiso 1 1 calc R . . . .
 C6 C 0.25241(12) 0.6713(2) 0.49852(13) 0.0263(4) Uani 1 1 d . . . . .
 O6 O 0.32824(11) 0.2141(2) 0.27781(12) 0.0454(4) Uani 1 1 d . . . . .
 C7 C 0.12978(13) 0.6813(2) 0.37163(13) 0.0260(4) Uani 1 1 d . . . . .
 C8 C 0.08804(13) 0.7935(2) 0.31757(13) 0.0291(5) Uani 1 1 d . . . . .
 H8 H 0.115734 0.863221 0.291433 0.035 Uiso 1 1 calc R . . . .
 C9 C 0.00000(13) 0.8071(2) 0.29945(13) 0.0303(5) Uani 1 1 d . . . . .
 C10 C -0.04360(13) 0.6749(2) 0.33115(13) 0.0293(5) Uani 1 1 d . . . . .
 C11 C 0.00782(13) 0.5659(2) 0.39480(13) 0.0275(4) Uani 1 1 d . . . . .
 H11 H -0.016423 0.492079 0.422343 0.033 Uiso 1 1 calc R . . . .
 C12 C 0.08938(12) 0.5707(2) 0.41416(12) 0.0248(4) Uani 1 1 d . . . . .
 C13 C 0.19522(12) 0.3787(2) 0.42426(13) 0.0261(4) Uani 1 1 d . . . . .
 C14 C 0.23522(12) 0.4872(2) 0.38001(13) 0.0261(4) Uani 1 1 d . . . . .
 C15 C 0.27945(13) 0.4362(2) 0.33084(14) 0.0310(5) Uani 1 1 d . . . . .
 H15 H 0.304188 0.508093 0.302669 0.037 Uiso 1 1 calc R . . . .
 C16 C 0.28928(13) 0.2699(3) 0.32093(14) 0.0314(5) Uani 1 1 d . . . . .
 C17 C 0.24740(13) 0.1578(2) 0.36772(13) 0.0289(5) Uani 1 1 d . . . . .
 C18 C 0.20018(13) 0.2249(2) 0.41836(13) 0.0285(4) Uani 1 1 d . . . . .
 H18 H 0.172881 0.159583 0.447221 0.034 Uiso 1 1 calc R . . . .
 C19 C 0.15085(12) 0.4632(2) 0.47758(13) 0.0253(4) Uani 1 1 d . . . . .
 H19 H 0.124488 0.391095 0.508779 0.030 Uiso 1 1 calc R . . . .
 C20 C 0.22181(12) 0.6558(2) 0.39910(13) 0.0259(4) Uani 1 1 d . . . . .
 H20 H 0.249424 0.729584 0.370070 0.031 Uiso 1 1 calc R . . . .
 C1A C 0.02346(19) 0.8762(3) 0.55759(18) 0.0532(7) Uani 1 1 d . . . . .
 H1AA H 0.053959 0.777866 0.575490 0.064 Uiso 1 1 calc R . . . .
 H1AB H -0.002077 0.903019 0.602305 0.064 Uiso 1 1 calc R . . . .
 O1A O -0.03921(13) 0.8557(2) 0.47451(12) 0.0523(5) Uani 1 1 d . . . . .
 C2A C -0.08195(19) 0.9981(3) 0.4466(2) 0.0526(7) Uani 1 1 d . . . . .
 H2AA H -0.110549 1.028250 0.488153 0.063 Uiso 1 1 calc R . . . .
 H2AB H -0.123771 0.984075 0.388040 0.063 Uiso 1 1 calc R . . . .
 O1B O 0.4823(3) 0.8438(9) 0.8567(4) 0.0502(7) Uani 0.541(3) 1 d D U P A 1
 O2B O 0.6074(2) 0.7053(5) 0.9978(2) 0.0539(7) Uani 0.541(3) 1 d D U P A 1
 C1B C 0.4648(3) 0.7761(9) 0.9291(4) 0.0515(7) Uani 0.541(3) 1 d D U P A 1
 H1BA H 0.448111 0.666707 0.915563 0.062 Uiso 0.541(3) 1 calc R . P A 1
 H1BB H 0.418797 0.832118 0.939341 0.062 Uiso 0.541(3) 1 calc R . P A 1
 C2B C 0.5394(2) 0.7834(7) 1.0104(3) 0.0533(7) Uani 0.541(3) 1 d D U P A 1
 H2BA H 0.554106 0.893106 1.025592 0.064 Uiso 0.541(3) 1 calc R . P A 1
 H2BB H 0.526519 0.735208 1.059930 0.064 Uiso 0.541(3) 1 calc R . P A 1
 C3B C 0.6214(3) 0.7652(8) 0.9217(3) 0.0550(7) Uani 0.541(3) 1 d D U P A 1
 H3BA H 0.666451 0.706266 0.911210 0.066 Uiso 0.541(3) 1 calc R . P A 1
 H3BB H 0.638924 0.874730 0.932222 0.066 Uiso 0.541(3) 1 calc R . P A 1
 C4B C 0.5460(2) 0.7557(7) 0.8413(3) 0.0532(7) Uani 0.541(3) 1 d D U P A 1
 H4BA H 0.558202 0.797534 0.789862 0.064 Uiso 0.541(3) 1 calc R . P A 1
 H4BB H 0.528655 0.646397 0.829133 0.064 Uiso 0.541(3) 1 calc R . P A 1
 O1C O 0.4852(3) 0.8589(11) 0.8655(5) 0.0505(7) Uani 0.459(3) 1 d D U P A 2
 C1C C 0.4806(4) 0.7931(8) 0.9447(5) 0.0518(7) Uani 0.459(3) 1 d D U P A 2
 H1CA H 0.422491 0.775039 0.939113 0.062 Uiso 0.459(3) 1 calc R . P A 2
 H1CB H 0.504356 0.866067 0.993865 0.062 Uiso 0.459(3) 1 calc R . P A 2
 C2C C 0.5269(3) 0.6422(7) 0.9636(4) 0.0552(7) Uani 0.459(3) 1 d D U P A 2
 H2CA H 0.523502 0.597086 1.018634 0.066 Uiso 0.459(3) 1 calc R . P A 2
 H2CB H 0.502037 0.567921 0.915422 0.066 Uiso 0.459(3) 1 calc R . P A 2
 C3C C 0.6142(4) 0.7284(7) 0.8910(4) 0.0539(8) Uani 0.459(3) 1 d D U P A 2
 H3CA H 0.588888 0.654105 0.842982 0.065 Uiso 0.459(3) 1 calc R . P A 2
 H3CB H 0.672101 0.744071 0.894931 0.065 Uiso 0.459(3) 1 calc R . P A 2
 C4C C 0.5689(3) 0.8804(7) 0.8720(4) 0.0517(7) Uani 0.459(3) 1 d D U P A 2
 H4CA H 0.595157 0.955144 0.919445 0.062 Uiso 0.459(3) 1 calc R . P A 2
 H4CB H 0.571734 0.923567 0.816272 0.062 Uiso 0.459(3) 1 calc R . P A 2
 O2C O 0.6107(3) 0.6678(7) 0.9718(3) 0.0560(7) Uani 0.459(3) 1 d D U P A 2


_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 H1 0.8400 . ?
 O1 C3 1.366(3) . ?
 C1 C2 1.392(3) . ?
 C1 C6 1.398(3) . ?
 C1 C19 1.525(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.382(3) . ?
 O2 H2A 0.8400 . ?
 O2 C4 1.395(3) . ?
 O3 C9 1.224(3) . ?
 C3 C4 1.409(3) . ?
 C4 C5 1.385(3) . ?
 O4 C10 1.218(3) . ?
 O5 C17 1.218(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.389(3) . ?
 C6 C20 1.522(3) . ?
 O6 C16 1.216(3) . ?
 C7 C8 1.343(3) . ?
 C7 C12 1.478(3) . ?
 C7 C20 1.518(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.454(3) . ?
 C9 C10 1.544(3) . ?
 C10 C11 1.458(3) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.338(3) . ?
 C12 C19 1.523(3) . ?
 C13 C14 1.480(3) . ?
 C13 C18 1.335(3) . ?
 C13 C19 1.516(3) . ?
 C14 C15 1.344(3) . ?
 C14 C20 1.522(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.460(3) . ?
 C16 C17 1.547(3) . ?
 C17 C18 1.452(3) . ?
 C18 H18 0.9500 . ?
 C19 H19 1.0000 . ?
 C20 H20 1.0000 . ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A O1A 1.430(3) . ?
 C1A C2A 1.499(4) 3_576 ?
 O1A C2A 1.428(3) . ?
 C2A H2AA 0.9900 . ?
 C2A H2AB 0.9900 . ?
 O1B C1B 1.425(2) . ?
 O1B C4B 1.426(2) . ?
 O2B C2B 1.425(2) . ?
 O2B C3B 1.426(2) . ?
 C1B H1BA 0.9900 . ?
 C1B H1BB 0.9900 . ?
 C1B C2B 1.506(4) . ?
 C2B H2BA 0.9900 . ?
 C2B H2BB 0.9900 . ?
 C3B H3BA 0.9900 . ?
 C3B H3BB 0.9900 . ?
 C3B C4B 1.506(4) . ?
 C4B H4BA 0.9900 . ?
 C4B H4BB 0.9900 . ?
 O1C C1C 1.425(2) . ?
 O1C C4C 1.426(2) . ?
 C1C H1CA 0.9900 . ?
 C1C H1CB 0.9900 . ?
 C1C C2C 1.506(4) . ?
 C2C H2CA 0.9900 . ?
 C2C H2CB 0.9900 . ?
 C2C O2C 1.425(2) . ?
 C3C H3CA 0.9900 . ?
 C3C H3CB 0.9900 . ?
 C3C C4C 1.506(4) . ?
 C3C O2C 1.425(2) . ?
 C4C H4CA 0.9900 . ?
 C4C H4CB 0.9900 . ?

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
 C3 O1 H1 109.5 . . ?
 C2 C1 C6 120.45(18) . . ?
 C2 C1 C19 125.39(17) . . ?
 C6 C1 C19 114.12(17) . . ?
 C1 C2 H2 120.5 . . ?
 C3 C2 C1 119.02(18) . . ?
 C3 C2 H2 120.5 . . ?
 C4 O2 H2A 109.5 . . ?
 O1 C3 C2 123.53(18) . . ?
 O1 C3 C4 115.73(18) . . ?
 C2 C3 C4 120.75(19) . . ?
 O2 C4 C3 121.08(18) . . ?
 C5 C4 O2 119.06(18) . . ?
 C5 C4 C3 119.85(19) . . ?
 C4 C5 H5 120.2 . . ?
 C4 C5 C6 119.54(19) . . ?
 C6 C5 H5 120.2 . . ?
 C1 C6 C20 113.43(17) . . ?
 C5 C6 C1 120.34(18) . . ?
 C5 C6 C20 126.23(18) . . ?
 C8 C7 C12 122.23(19) . . ?
 C8 C7 C20 125.40(18) . . ?
 C12 C7 C20 112.32(17) . . ?
 C7 C8 H8 120.3 . . ?
 C7 C8 C9 119.31(19) . . ?
 C9 C8 H8 120.3 . . ?
 O3 C9 C8 123.5(2) . . ?
 O3 C9 C10 118.79(19) . . ?
 C8 C9 C10 117.71(18) . . ?
 O4 C10 C9 118.70(19) . . ?
 O4 C10 C11 123.9(2) . . ?
 C11 C10 C9 117.41(18) . . ?
 C10 C11 H11 120.2 . . ?
 C12 C11 C10 119.56(18) . . ?
 C12 C11 H11 120.2 . . ?
 C7 C12 C19 112.02(17) . . ?
 C11 C12 C7 122.19(18) . . ?
 C11 C12 C19 125.75(18) . . ?
 C14 C13 C19 111.95(17) . . ?
 C18 C13 C14 122.91(19) . . ?
 C18 C13 C19 125.13(18) . . ?
 C13 C14 C20 112.40(17) . . ?
 C15 C14 C13 121.66(19) . . ?
 C15 C14 C20 125.92(18) . . ?
 C14 C15 H15 120.2 . . ?
 C14 C15 C16 119.69(19) . . ?
 C16 C15 H15 120.2 . . ?
 O6 C16 C15 124.0(2) . . ?
 O6 C16 C17 117.89(19) . . ?
 C15 C16 C17 118.14(18) . . ?
 O5 C17 C16 118.94(19) . . ?
 O5 C17 C18 123.3(2) . . ?
 C18 C17 C16 117.73(17) . . ?
 C13 C18 C17 119.85(19) . . ?
 C13 C18 H18 120.1 . . ?
 C17 C18 H18 120.1 . . ?
 C1 C19 H19 112.7 . . ?
 C12 C19 C1 106.17(15) . . ?
 C12 C19 H19 112.7 . . ?
 C13 C19 C1 105.58(16) . . ?
 C13 C19 C12 106.36(15) . . ?
 C13 C19 H19 112.7 . . ?
 C6 C20 H20 112.7 . . ?
 C7 C20 C6 105.13(15) . . ?
 C7 C20 C14 107.08(16) . . ?
 C7 C20 H20 112.7 . . ?
 C14 C20 C6 105.94(16) . . ?
 C14 C20 H20 112.7 . . ?
 H1AA C1A H1AB 108.0 . . ?
 O1A C1A H1AA 109.4 . . ?
 O1A C1A H1AB 109.4 . . ?
 O1A C1A C2A 111.0(2) . 3_576 ?
 C2A C1A H1AA 109.4 3_576 . ?
 C2A C1A H1AB 109.4 3_576 . ?
 C2A O1A C1A 110.0(2) . . ?
 C1A C2A H2AA 109.5 3_576 . ?
 C1A C2A H2AB 109.5 3_576 . ?
 O1A C2A C1A 110.6(2) . 3_576 ?
 O1A C2A H2AA 109.5 . . ?
 O1A C2A H2AB 109.5 . . ?
 H2AA C2A H2AB 108.1 . . ?
 C1B O1B C4B 108.0(6) . . ?
 C2B O2B C3B 109.5(4) . . ?
 O1B C1B H1BA 109.6 . . ?
 O1B C1B H1BB 109.6 . . ?
 O1B C1B C2B 110.3(5) . . ?
 H1BA C1B H1BB 108.1 . . ?
 C2B C1B H1BA 109.6 . . ?
 C2B C1B H1BB 109.6 . . ?
 O2B C2B C1B 111.2(4) . . ?
 O2B C2B H2BA 109.4 . . ?
 O2B C2B H2BB 109.4 . . ?
 C1B C2B H2BA 109.4 . . ?
 C1B C2B H2BB 109.4 . . ?
 H2BA C2B H2BB 108.0 . . ?
 O2B C3B H3BA 109.1 . . ?
 O2B C3B H3BB 109.1 . . ?
 O2B C3B C4B 112.3(4) . . ?
 H3BA C3B H3BB 107.9 . . ?
 C4B C3B H3BA 109.1 . . ?
 C4B C3B H3BB 109.1 . . ?
 O1B C4B C3B 108.5(5) . . ?
 O1B C4B H4BA 110.0 . . ?
 O1B C4B H4BB 110.0 . . ?
 C3B C4B H4BA 110.0 . . ?
 C3B C4B H4BB 110.0 . . ?
 H4BA C4B H4BB 108.4 . . ?
 C1C O1C C4C 109.9(6) . . ?
 O1C C1C H1CA 109.6 . . ?
 O1C C1C H1CB 109.6 . . ?
 O1C C1C C2C 110.1(7) . . ?
 H1CA C1C H1CB 108.2 . . ?
 C2C C1C H1CA 109.6 . . ?
 C2C C1C H1CB 109.6 . . ?
 C1C C2C H2CA 109.7 . . ?
 C1C C2C H2CB 109.7 . . ?
 H2CA C2C H2CB 108.2 . . ?
 O2C C2C C1C 109.8(5) . . ?
 O2C C2C H2CA 109.7 . . ?
 O2C C2C H2CB 109.7 . . ?
 H3CA C3C H3CB 108.3 . . ?
 C4C C3C H3CA 109.8 . . ?
 C4C C3C H3CB 109.8 . . ?
 O2C C3C H3CA 109.8 . . ?
 O2C C3C H3CB 109.8 . . ?
 O2C C3C C4C 109.3(5) . . ?
 O1C C4C C3C 110.3(6) . . ?
 O1C C4C H4CA 109.6 . . ?
 O1C C4C H4CB 109.6 . . ?
 C3C C4C H4CA 109.6 . . ?
 C3C C4C H4CB 109.6 . . ?
 H4CA C4C H4CB 108.1 . . ?
 C2C O2C C3C 108.7(5) . . ?

_olex2_date_sample_data_collection 2017-11-14
_olex2_date_sample_submission     2017-11-14
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id 'SLB-2-49 Dioxane/PhMe'
_olex2_submission_special_instructions 'No special instructions were received'
