data_20180118a
_audit_creation_date              2018-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2014/7'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C15 H26 O6'
_chemical_formula_sum             'C15 H26 O6'
_chemical_formula_weight          302.36
_chemical_absolute_configuration  AD
_chemical_melting_point           ?
_chemical_oxdiff_formula          C1H1O1
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                    5.6812(2)
_cell_length_b                    12.9135(4)
_cell_length_c                    22.1615(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1625.86(9)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     5325
_cell_measurement_temperature     99.9(5)
_cell_measurement_theta_max       72.9180
_cell_measurement_theta_min       3.9830
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.785
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.45293
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear colourless'
_exptl_crystal_density_diffrn     1.235
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              656
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0446
_diffrn_reflns_av_unetI/netI      0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_number             10908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          73.182
_diffrn_reflns_theta_min          3.962
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       99.9(5)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  5.3127
_diffrn_detector_type             AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -12.00  38.00   1.00    2.81    --  -41.49   0.00  90.00   50
  2  ω    -65.00  33.00   1.00    2.81    --  -41.49  37.00 -90.00   98
  3  ω   -129.00 -37.00   1.00    2.81    --  -41.49   0.00  90.00   92
  4  ω    -73.00   2.00   1.00    2.81    --  -41.49  77.00 150.00   75
  5  ω     54.00 105.00   1.00    2.81    --   41.49  37.00  30.00   51
  6  ω     30.00  64.00   1.00    2.81    --   41.49-125.00   0.00   34
  7  ω     65.00 167.00   1.00   11.25    --  107.19  15.00 120.00  102
  8  ω     34.00 122.00   1.00   11.25    --  107.19 -45.00-120.00   88
  9  ω     82.00 109.00   1.00   11.25    --  107.19  61.00   0.00   27
 10  ω     33.00 104.00   1.00   11.25    --  107.19 -30.00  60.00   71
 11  ω     79.00 122.00   1.00   11.25    --  107.19  61.00  30.00   43
 12  ω    146.00 178.00   1.00   11.25    --  107.19  61.00  30.00   32
 13  ω    110.00 153.00   1.00   11.25    --  107.19 125.00 150.00   43
 14  ω     42.00 106.00   1.00   11.25    --  107.19 -94.00 -90.00   64
 15  ω     38.00 107.00   1.00   11.25    --  107.19 -94.00-180.00   69
 16  ω    146.00 171.00   1.00   11.25    --  107.19 125.00 120.00   25
 17  ω    106.00 133.00   1.00   11.25    --  107.19 125.00 120.00   27
 18  ω    106.00 169.00   1.00   11.25    --  107.19  77.00 -30.00   63
 19  ω     87.00 169.00   1.00   11.25    --  107.19  30.00-150.00   82
 20  ω    133.00 178.00   1.00   11.25    --  107.19  61.00   0.00   45
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.1349161000
_diffrn_orient_matrix_UB_12       0.0719688000
_diffrn_orient_matrix_UB_13       -0.0433954000
_diffrn_orient_matrix_UB_21       -0.0787853000
_diffrn_orient_matrix_UB_22       0.0667935000
_diffrn_orient_matrix_UB_23       0.0538603000
_diffrn_orient_matrix_UB_31       0.2216691000
_diffrn_orient_matrix_UB_32       0.0675294000
_diffrn_orient_matrix_UB_33       -0.0072390000
_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          0.699
_reflns_Friedel_fraction_full     1.000
_reflns_Friedel_fraction_max      0.978
_reflns_number_gt                 3043
_reflns_number_total              3203
_reflns_odcompleteness_completeness 99.94
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.32a (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     ?
_refine_diff_density_max          0.161
_refine_diff_density_min          -0.189
_refine_diff_density_rms          0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1210 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.25(10)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.086
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      196
_refine_ls_number_reflns          3203
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0360
_refine_ls_R_factor_gt            0.0339
_refine_ls_restrained_S_all       1.086
_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)+(0.0485P)²+0.0052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0870
_refine_ls_wR_factor_ref          0.0891
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C15(H15A,H15B)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_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 0.5854(2) 0.33343(10) 0.39009(6) 0.0176(3) Uani 1 1 d . . . . .
 O2 O 0.8486(2) 0.34951(10) 0.30929(6) 0.0174(3) Uani 1 1 d . . . . .
 O16 O 0.1931(2) 0.40636(11) 0.45903(6) 0.0204(3) Uani 1 1 d . . . . .
 O9 O 0.9036(2) 0.39517(11) 0.16183(6) 0.0209(3) Uani 1 1 d . . . . .
 O18 O -0.0824(3) 0.53140(11) 0.46582(7) 0.0249(3) Uani 1 1 d . . . . .
 O14 O 1.2464(3) 0.45184(13) 0.20178(7) 0.0292(3) Uani 1 1 d . . . . .
 C8 C 1.0351(3) 0.44623(15) 0.20209(8) 0.0194(4) Uani 1 1 d . . . . .
 C17 C -0.0121(3) 0.44655(16) 0.47911(8) 0.0186(4) Uani 1 1 d . . . . .
 C1 C 0.7099(3) 0.42860(14) 0.28040(8) 0.0177(4) Uani 1 1 d . . . . .
 H1 H 0.6034 0.3971 0.2508 0.021 Uiso 1 1 calc R . . . .
 C5 C 0.4307(3) 0.41280(14) 0.36745(8) 0.0171(4) Uani 1 1 d . . . . .
 H5 H 0.3014 0.3816 0.3445 0.021 Uiso 1 1 calc R . . . .
 C7 C 0.8828(4) 0.49990(15) 0.24860(9) 0.0206(4) Uani 1 1 d . . . . .
 H7A H 0.7954 0.5549 0.2289 0.025 Uiso 1 1 calc R . . . .
 H7B H 0.9840 0.5316 0.2786 0.025 Uiso 1 1 calc R . . . .
 C6 C 0.5688(3) 0.48687(14) 0.32768(8) 0.0187(4) Uani 1 1 d . . . . .
 H6A H 0.6747 0.5276 0.3525 0.022 Uiso 1 1 calc R . . . .
 H6B H 0.4608 0.5341 0.3078 0.022 Uiso 1 1 calc R . . . .
 C21 C 0.8890(4) 0.21139(15) 0.37706(9) 0.0208(4) Uani 1 1 d . . . . .
 H21A H 0.9919 0.2542 0.4007 0.031 Uiso 1 1 calc GR . . . .
 H21B H 0.9799 0.1731 0.3482 0.031 Uiso 1 1 calc GR . . . .
 H21C H 0.8072 0.1641 0.4031 0.031 Uiso 1 1 calc GR . . . .
 C3 C 0.7124(3) 0.27891(14) 0.34429(8) 0.0173(4) Uani 1 1 d . . . . .
 C15 C 0.3354(4) 0.47222(15) 0.42066(9) 0.0203(4) Uani 1 1 d . . . . .
 H15A H 0.4653 0.5003 0.4439 0.024 Uiso 1 1 calc R . . . .
 H15B H 0.2408 0.5297 0.4063 0.024 Uiso 1 1 calc R . . . .
 C20 C 0.5480(4) 0.21416(15) 0.30492(9) 0.0231(4) Uani 1 1 d . . . . .
 H20A H 0.4715 0.1628 0.3293 0.035 Uiso 1 1 calc GR . . . .
 H20B H 0.6375 0.1807 0.2738 0.035 Uiso 1 1 calc GR . . . .
 H20C H 0.4316 0.2583 0.2869 0.035 Uiso 1 1 calc GR . . . .
 C10 C 1.0162(4) 0.33364(16) 0.11353(9) 0.0217(4) Uani 1 1 d . . . . .
 C19 C -0.1385(4) 0.37290(16) 0.52020(9) 0.0229(4) Uani 1 1 d . . . . .
 H19A H -0.2895 0.3563 0.5033 0.034 Uiso 1 1 calc GR . . . .
 H19B H -0.1594 0.4046 0.5590 0.034 Uiso 1 1 calc GR . . . .
 H19C H -0.0475 0.3107 0.5245 0.034 Uiso 1 1 calc GR . . . .
 C11 C 1.1587(4) 0.40374(17) 0.07259(9) 0.0284(5) Uani 1 1 d . . . . .
 H11A H 1.0625 0.4606 0.0595 0.043 Uiso 1 1 calc GR . . . .
 H11B H 1.2114 0.3652 0.0381 0.043 Uiso 1 1 calc GR . . . .
 H11C H 1.2925 0.4299 0.0942 0.043 Uiso 1 1 calc GR . . . .
 C13 C 1.1636(5) 0.24793(17) 0.14158(11) 0.0324(5) Uani 1 1 d . . . . .
 H13A H 1.2966 0.2777 0.1619 0.049 Uiso 1 1 calc GR . . . .
 H13B H 1.2174 0.2018 0.1105 0.049 Uiso 1 1 calc GR . . . .
 H13C H 1.0697 0.2101 0.1701 0.049 Uiso 1 1 calc GR . . . .
 C12 C 0.8083(4) 0.2885(2) 0.07979(12) 0.0363(5) Uani 1 1 d . . . . .
 H12A H 0.7137 0.2484 0.1071 0.054 Uiso 1 1 calc GR . . . .
 H12B H 0.8641 0.2448 0.0478 0.054 Uiso 1 1 calc GR . . . .
 H12C H 0.7153 0.3436 0.0631 0.054 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
 O4 C5 1.440(2) . ?
 O4 C3 1.431(2) . ?
 O2 C1 1.440(2) . ?
 O2 C3 1.425(2) . ?
 O16 C17 1.351(2) . ?
 O16 C15 1.449(2) . ?
 O9 C8 1.337(2) . ?
 O9 C10 1.479(2) . ?
 O18 C17 1.203(3) . ?
 O14 C8 1.203(3) . ?
 C8 C7 1.514(3) . ?
 C17 C19 1.500(3) . ?
 C1 H1 0.9800 . ?
 C1 C7 1.519(3) . ?
 C1 C6 1.519(2) . ?
 C5 H5 0.9800 . ?
 C5 C6 1.519(2) . ?
 C5 C15 1.507(2) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?
 C21 C3 1.515(3) . ?
 C3 C20 1.527(3) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C20 H20A 0.9600 . ?
 C20 H20B 0.9600 . ?
 C20 H20C 0.9600 . ?
 C10 C11 1.516(3) . ?
 C10 C13 1.521(3) . ?
 C10 C12 1.515(3) . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C12 H12A 0.9600 . ?
 C12 H12B 0.9600 . ?
 C12 H12C 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
 C3 O4 C5 114.26(13) . . ?
 C3 O2 C1 113.50(13) . . ?
 C17 O16 C15 116.69(15) . . ?
 C8 O9 C10 120.43(14) . . ?
 O9 C8 C7 111.15(16) . . ?
 O14 C8 O9 125.68(18) . . ?
 O14 C8 C7 123.16(18) . . ?
 O16 C17 C19 111.69(17) . . ?
 O18 C17 O16 123.75(18) . . ?
 O18 C17 C19 124.56(18) . . ?
 O2 C1 H1 109.9 . . ?
 O2 C1 C7 106.40(14) . . ?
 O2 C1 C6 109.48(14) . . ?
 C7 C1 H1 109.9 . . ?
 C6 C1 H1 109.9 . . ?
 C6 C1 C7 111.15(15) . . ?
 O4 C5 H5 110.2 . . ?
 O4 C5 C6 109.59(15) . . ?
 O4 C5 C15 108.00(15) . . ?
 C6 C5 H5 110.2 . . ?
 C15 C5 H5 110.2 . . ?
 C15 C5 C6 108.59(14) . . ?
 C8 C7 C1 114.07(16) . . ?
 C8 C7 H7A 108.7 . . ?
 C8 C7 H7B 108.7 . . ?
 C1 C7 H7A 108.7 . . ?
 C1 C7 H7B 108.7 . . ?
 H7A C7 H7B 107.6 . . ?
 C1 C6 H6A 109.4 . . ?
 C1 C6 H6B 109.4 . . ?
 C5 C6 C1 111.15(15) . . ?
 C5 C6 H6A 109.4 . . ?
 C5 C6 H6B 109.4 . . ?
 H6A C6 H6B 108.0 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C3 C21 H21A 109.5 . . ?
 C3 C21 H21B 109.5 . . ?
 C3 C21 H21C 109.5 . . ?
 O4 C3 C21 106.09(14) . . ?
 O4 C3 C20 111.48(15) . . ?
 O2 C3 O4 110.18(14) . . ?
 O2 C3 C21 105.65(14) . . ?
 O2 C3 C20 111.80(15) . . ?
 C21 C3 C20 111.34(16) . . ?
 O16 C15 C5 111.14(15) . . ?
 O16 C15 H15A 109.4 . . ?
 O16 C15 H15B 109.4 . . ?
 C5 C15 H15A 109.4 . . ?
 C5 C15 H15B 109.4 . . ?
 H15A C15 H15B 108.0 . . ?
 C3 C20 H20A 109.5 . . ?
 C3 C20 H20B 109.5 . . ?
 C3 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 O9 C10 C11 110.09(16) . . ?
 O9 C10 C13 109.46(16) . . ?
 O9 C10 C12 103.12(16) . . ?
 C11 C10 C13 112.66(18) . . ?
 C12 C10 C11 110.55(19) . . ?
 C12 C10 C13 110.55(19) . . ?
 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 . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C10 C13 H13A 109.5 . . ?
 C10 C13 H13B 109.5 . . ?
 C10 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C10 C12 H12A 109.5 . . ?
 C10 C12 H12B 109.5 . . ?
 C10 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?

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
 O4 C5 C6 C1 50.80(19) . . . . ?
 O4 C5 C15 O16 -63.70(19) . . . . ?
 O2 C1 C7 C8 59.10(19) . . . . ?
 O2 C1 C6 C5 -51.90(19) . . . . ?
 O9 C8 C7 C1 54.3(2) . . . . ?
 O14 C8 C7 C1 -127.1(2) . . . . ?
 C8 O9 C10 C11 -63.0(2) . . . . ?
 C8 O9 C10 C13 61.3(2) . . . . ?
 C8 O9 C10 C12 179.02(18) . . . . ?
 C17 O16 C15 C5 -136.15(17) . . . . ?
 C1 O2 C3 O4 -58.71(18) . . . . ?
 C1 O2 C3 C21 -172.89(14) . . . . ?
 C1 O2 C3 C20 65.85(19) . . . . ?
 C5 O4 C3 O2 57.85(19) . . . . ?
 C5 O4 C3 C21 171.75(14) . . . . ?
 C5 O4 C3 C20 -66.89(19) . . . . ?
 C7 C1 C6 C5 -169.16(15) . . . . ?
 C6 C1 C7 C8 178.21(16) . . . . ?
 C6 C5 C15 O16 177.54(15) . . . . ?
 C3 O4 C5 C6 -54.41(19) . . . . ?
 C3 O4 C5 C15 -172.53(15) . . . . ?
 C3 O2 C1 C7 176.65(14) . . . . ?
 C3 O2 C1 C6 56.44(19) . . . . ?
 C15 O16 C17 O18 1.7(3) . . . . ?
 C15 O16 C17 C19 -177.76(16) . . . . ?
 C15 C5 C6 C1 168.56(16) . . . . ?
 C10 O9 C8 O14 3.8(3) . . . . ?
 C10 O9 C8 C7 -177.63(15) . . . . ?

_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 4.230
_oxdiff_exptl_absorpt_empirical_full_min 0.577
