data_cu_190325f_0m 
_audit_creation_date               2019-03-26 
_audit_creation_method 
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
; 
_shelx_SHELXL_version_number       '2014/7' 
_audit_contact_author_address      ? 
_audit_contact_author_email        ? 
_audit_contact_author_name         '' 
_audit_contact_author_phone        ? 
_publ_contact_author_id_orcid      ? 
_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. 
; 
_chemical_name_common              ? 
_chemical_name_systematic          ? 
_chemical_formula_moiety           'C19 H24 O8, C H4 O' 
_chemical_formula_sum              'C20 H28 O9' 
_chemical_formula_weight           412.42 
_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' 0.0181 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+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 '-x+1/2, -y, z+1/2' 
  
_cell_length_a                     5.7391(4) 
_cell_length_b                     10.8943(7) 
_cell_length_c                     32.111(2) 
_cell_angle_alpha                  90 
_cell_angle_beta                   90 
_cell_angle_gamma                  90 
_cell_volume                       2007.7(2) 
_cell_formula_units_Z              4 
_cell_measurement_reflns_used      5085 
_cell_measurement_temperature      293(2) 
_cell_measurement_theta_max        66.15 
_cell_measurement_theta_min        2.75 
_shelx_estimated_absorpt_T_max     0.965 
_shelx_estimated_absorpt_T_min     0.876 
_exptl_absorpt_coefficient_mu      0.907 
_exptl_absorpt_correction_T_max    0.7528 
_exptl_absorpt_correction_T_min    0.3658 
_exptl_absorpt_correction_type     multi-scan 
_exptl_absorpt_process_details     ? 
_exptl_absorpt_special_details     ? 
_exptl_crystal_colour              colourless 
_exptl_crystal_colour_primary      colourless 
_exptl_crystal_density_diffrn      1.364 
_exptl_crystal_density_meas        . 
_exptl_crystal_density_method      ? 
_exptl_crystal_description         needle 
_exptl_crystal_F_000               880 
_exptl_crystal_size_max            0.15 
_exptl_crystal_size_mid            0.06 
_exptl_crystal_size_min            0.04 
_exptl_transmission_factor_max     ? 
_exptl_transmission_factor_min     ? 
_diffrn_reflns_av_R_equivalents    0.0696 
_diffrn_reflns_av_unetI/netI       0.0741 
_diffrn_reflns_Laue_measured_fraction_full  0.961 
_diffrn_reflns_Laue_measured_fraction_max  0.961 
_diffrn_reflns_limit_h_max         5 
_diffrn_reflns_limit_h_min         -6 
_diffrn_reflns_limit_k_max         12 
_diffrn_reflns_limit_k_min         -11 
_diffrn_reflns_limit_l_max         34 
_diffrn_reflns_limit_l_min         -37 
_diffrn_reflns_number              10587 
_diffrn_reflns_point_group_measured_fraction_full  0.950 
_diffrn_reflns_point_group_measured_fraction_max  0.950 
_diffrn_reflns_theta_full          66.751 
_diffrn_reflns_theta_max           66.751 
_diffrn_reflns_theta_min           2.752 
_diffrn_ambient_temperature        293(2) 
_diffrn_detector_area_resol_mean   ? 
_diffrn_measured_fraction_theta_full  0.961 
_diffrn_measured_fraction_theta_max  0.961 
_diffrn_measurement_device_type    'Bruker APEX-II CCD' 
_diffrn_measurement_method         'φ and ω scans' 
_diffrn_radiation_monochromator    'graphite' 
_diffrn_radiation_type             CuK\a 
_diffrn_radiation_wavelength       1.54178 
_diffrn_source                     ? 
_diffrn_standards_number           0 
_reflns_Friedel_coverage           0.679 
_reflns_Friedel_fraction_full      0.936 
_reflns_Friedel_fraction_max       0.935 
_reflns_number_gt                  3214 
_reflns_number_total               3379 
_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 v7.68A (Bruker, 2009)' 
_computing_data_collection         'Bruker APEX2' 
_computing_data_reduction          'SAINT v7.68A (Bruker, 2009)' 
_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      'ShelXS (Sheldrick, 2008)' 
_refine_diff_density_max           0.395 
_refine_diff_density_min           -0.530 
_refine_diff_density_rms           0.137 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1238 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack     0.01(14) 
_refine_ls_extinction_coef         0.0078(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_extinction_method       'SHELXL-2014/7 (Sheldrick 2014' 
_refine_ls_goodness_of_fit_ref     1.066 
_refine_ls_hydrogen_treatment      constr 
_refine_ls_matrix_type             full 
_refine_ls_number_parameters       271 
_refine_ls_number_reflns           3379 
_refine_ls_number_restraints       0 
_refine_ls_R_factor_all            0.0574 
_refine_ls_R_factor_gt             0.0558 
_refine_ls_restrained_S_all        1.066 
_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)+(0.0922P)²+0.0174P] where P=(Fo²+2Fc²)/3' 
_refine_ls_weighting_scheme        calc 
_refine_ls_wR_factor_gt            0.1325 
_refine_ls_wR_factor_ref           0.1344 
_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 
2.a Ternary CH refined with riding coordinates: 
 C3(H3), C5(H5), C8(H8), C9(H9) 
2.b Secondary CH2 refined with riding coordinates: 
 C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C11(H11), C12(H12), C14(H14), C16(H16) 
2.d Idealised Me refined as rotating group: 
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C) 
2.e Idealised tetrahedral OH refined as rotating group: 
 O3(H3A), O5(H5A), O6(H6), O8(H8A), O9(H9A) 
; 
_atom_sites_solution_hydrogens     geom 
_atom_sites_solution_primary       direct 
_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 
 C1 C 0.1743(5) 0.4368(3) 0.06998(8) 0.0367(7) Uani 1 1 d . . . . . 
 C3 C 0.3773(6) 0.2556(3) 0.09103(9) 0.0382(7) Uani 1 1 d . . . . . 
 H3 H 0.2288 0.2225 0.1011 0.046 Uiso 1 1 calc R . . . . 
 C4 C 0.5670(6) 0.2345(3) 0.12321(9) 0.0383(7) Uani 1 1 d . . . . . 
 H4A H 0.7146 0.2617 0.1117 0.046 Uiso 1 1 calc R . . . . 
 H4B H 0.5794 0.1471 0.1286 0.046 Uiso 1 1 calc R . . . . 
 C5 C 0.5253(5) 0.3007(3) 0.16448(9) 0.0348(6) Uani 1 1 d . . . . . 
 H5 H 0.4997 0.3876 0.1581 0.042 Uiso 1 1 calc R . . . . 
 C6 C 0.7421(5) 0.2928(3) 0.19190(9) 0.0363(6) Uani 1 1 d . . . . . 
 H6A H 0.7787 0.2070 0.1968 0.044 Uiso 1 1 calc R . . . . 
 H6B H 0.8725 0.3291 0.1771 0.044 Uiso 1 1 calc R . . . . 
 C7 C 0.7147(5) 0.3565(3) 0.23341(9) 0.0336(6) Uani 1 1 d . . . . . 
 C8 C 0.6353(5) 0.4901(3) 0.23543(9) 0.0352(6) Uani 1 1 d . . . . . 
 H8 H 0.4887 0.4974 0.2200 0.042 Uiso 1 1 calc R . . . . 
 C9 C 0.8059(5) 0.5860(3) 0.21842(9) 0.0354(7) Uani 1 1 d . . . . . 
 H9 H 0.7578 0.6658 0.2296 0.043 Uiso 1 1 calc R . . . . 
 C10 C 0.8242(5) 0.5999(3) 0.17088(9) 0.0376(7) Uani 1 1 d . . . . . 
 H10A H 0.9489 0.6571 0.1646 0.045 Uiso 1 1 calc R . . . . 
 H10B H 0.8669 0.5211 0.1591 0.045 Uiso 1 1 calc R . . . . 
 C11 C 0.6060(5) 0.6439(3) 0.14998(9) 0.0378(7) Uani 1 1 d . . . . . 
 H11 H 0.5149 0.7024 0.1634 0.045 Uiso 1 1 calc R . . . . 
 C12 C 0.5379(5) 0.6021(3) 0.11296(9) 0.0346(6) Uani 1 1 d . . . . . 
 H12 H 0.6233 0.5381 0.1014 0.042 Uiso 1 1 calc R . . . . 
 C13 C 0.3370(5) 0.6493(3) 0.08866(8) 0.0341(6) Uani 1 1 d . . . . . 
 C14 C 0.3099(6) 0.7746(3) 0.08599(9) 0.0389(7) Uani 1 1 d . . . . . 
 H14 H 0.4157 0.8257 0.0994 0.047 Uiso 1 1 calc R . . . . 
 C15 C 0.1249(6) 0.8269(3) 0.06332(9) 0.0402(7) Uani 1 1 d . . . . . 
 C16 C -0.0305(6) 0.7529(3) 0.04210(10) 0.0433(7) Uani 1 1 d . . . . . 
 H16 H -0.1491 0.7874 0.0262 0.052 Uiso 1 1 calc R . . . . 
 C17 C -0.0075(6) 0.6274(3) 0.04476(9) 0.0391(7) Uani 1 1 d . . . . . 
 C18 C 0.1735(5) 0.5711(3) 0.06786(8) 0.0349(6) Uani 1 1 d . . . . . 
 C19 C 0.4370(7) 0.2002(3) 0.04893(10) 0.0488(8) Uani 1 1 d . . . . . 
 H19A H 0.5880 0.2283 0.0403 0.073 Uiso 1 1 calc GR . . . . 
 H19B H 0.3226 0.2251 0.0288 0.073 Uiso 1 1 calc GR . . . . 
 H19C H 0.4379 0.1123 0.0511 0.073 Uiso 1 1 calc GR . . . . 
 C20 C -0.0714(8) 1.0085(4) 0.04269(14) 0.0607(10) Uani 1 1 d . . . . . 
 H20A H -0.0594 0.9910 0.0135 0.091 Uiso 1 1 calc GR . . . . 
 H20B H -0.0638 1.0957 0.0470 0.091 Uiso 1 1 calc GR . . . . 
 H20C H -0.2172 0.9780 0.0531 0.091 Uiso 1 1 calc GR . . . . 
 C21 C 0.9302(8) 0.9359(4) 0.15846(12) 0.0627(10) Uani 1 1 d . . . . . 
 H21A H 0.8430 0.8990 0.1362 0.094 Uiso 1 1 calc GR . . . . 
 H21B H 1.0792 0.8963 0.1607 0.094 Uiso 1 1 calc GR . . . . 
 H21C H 0.9523 1.0216 0.1527 0.094 Uiso 1 1 calc GR . . . . 
 O1 O 0.0144(4) 0.3727(2) 0.05651(9) 0.0533(6) Uani 1 1 d . . . . . 
 O2 O 0.3622(4) 0.3880(2) 0.08689(7) 0.0406(5) Uani 1 1 d . . . . . 
 O3 O 0.3247(4) 0.2576(2) 0.18526(8) 0.0458(6) Uani 1 1 d . . . . . 
 H3A H 0.3463 0.1868 0.1930 0.069 Uiso 1 1 calc GR . . . . 
 O4 O 0.7482(5) 0.2996(2) 0.26557(7) 0.0507(6) Uani 1 1 d . . . . . 
 O5 O 0.5930(4) 0.5247(2) 0.27756(7) 0.0470(6) Uani 1 1 d . . . . . 
 H5A H 0.4988 0.4772 0.2880 0.070 Uiso 1 1 calc GR . . . . 
 O6 O 1.0296(4) 0.5593(2) 0.23540(7) 0.0443(6) Uani 1 1 d . . . . . 
 H6 H 1.1073 0.6224 0.2363 0.066 Uiso 1 1 calc GR . . . . 
 O7 O 0.1159(5) 0.9506(2) 0.06435(8) 0.0502(6) Uani 1 1 d . . . . . 
 O8 O -0.1684(5) 0.5616(3) 0.02380(8) 0.0546(7) Uani 1 1 d . . . . . 
 H8A H -0.1529 0.4886 0.0293 0.082 Uiso 1 1 calc GR . . . . 
 O9 O 0.8082(5) 0.9223(4) 0.19585(9) 0.0738(10) Uani 1 1 d . . . . . 
 H9A H 0.8872 0.9489 0.2151 0.111 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 
 C1 C18 1.465(4) . ? 
 C1 O1 1.231(4) . ? 
 C1 O2 1.319(4) . ? 
 C3 H3 0.9800 . ? 
 C3 C4 1.518(4) . ? 
 C3 C19 1.519(4) . ? 
 C3 O2 1.452(4) . ? 
 C4 H4A 0.9700 . ? 
 C4 H4B 0.9700 . ? 
 C4 C5 1.528(4) . ? 
 C5 H5 0.9800 . ? 
 C5 C6 1.527(4) . ? 
 C5 O3 1.412(4) . ? 
 C6 H6A 0.9700 . ? 
 C6 H6B 0.9700 . ? 
 C6 C7 1.511(4) . ? 
 C7 C8 1.526(4) . ? 
 C7 O4 1.220(4) . ? 
 C8 H8 0.9800 . ? 
 C8 C9 1.533(4) . ? 
 C8 O5 1.425(4) . ? 
 C9 H9 0.9800 . ? 
 C9 C10 1.538(4) . ? 
 C9 O6 1.425(4) . ? 
 C10 H10A 0.9700 . ? 
 C10 H10B 0.9700 . ? 
 C10 C11 1.499(4) . ? 
 C11 H11 0.9300 . ? 
 C11 C12 1.332(4) . ? 
 C12 H12 0.9300 . ? 
 C12 C13 1.484(4) . ? 
 C13 C14 1.377(4) . ? 
 C13 C18 1.432(4) . ? 
 C14 H14 0.9300 . ? 
 C14 C15 1.407(4) . ? 
 C15 C16 1.382(5) . ? 
 C15 O7 1.348(4) . ? 
 C16 H16 0.9300 . ? 
 C16 C17 1.376(5) . ? 
 C17 C18 1.416(4) . ? 
 C17 O8 1.348(4) . ? 
 C19 H19A 0.9600 . ? 
 C19 H19B 0.9600 . ? 
 C19 H19C 0.9600 . ? 
 C20 H20A 0.9600 . ? 
 C20 H20B 0.9600 . ? 
 C20 H20C 0.9600 . ? 
 C20 O7 1.428(5) . ? 
 C21 H21A 0.9600 . ? 
 C21 H21B 0.9600 . ? 
 C21 H21C 0.9600 . ? 
 C21 O9 1.398(5) . ? 
 O3 H3A 0.8200 . ? 
 O5 H5A 0.8200 . ? 
 O6 H6 0.8200 . ? 
 O8 H8A 0.8200 . ? 
 O9 H9A 0.8200 . ? 
  
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 
 O1 C1 C18 123.2(3) . . ? 
 O1 C1 O2 121.7(3) . . ? 
 O2 C1 C18 115.1(3) . . ? 
 C4 C3 H3 110.1 . . ? 
 C4 C3 C19 112.6(3) . . ? 
 C19 C3 H3 110.1 . . ? 
 O2 C3 H3 110.1 . . ? 
 O2 C3 C4 104.8(2) . . ? 
 O2 C3 C19 109.1(3) . . ? 
 C3 C4 H4A 108.8 . . ? 
 C3 C4 H4B 108.8 . . ? 
 C3 C4 C5 114.0(2) . . ? 
 H4A C4 H4B 107.6 . . ? 
 C5 C4 H4A 108.8 . . ? 
 C5 C4 H4B 108.8 . . ? 
 C4 C5 H5 107.3 . . ? 
 C6 C5 C4 110.2(2) . . ? 
 C6 C5 H5 107.3 . . ? 
 O3 C5 C4 112.4(3) . . ? 
 O3 C5 H5 107.3 . . ? 
 O3 C5 C6 111.9(2) . . ? 
 C5 C6 H6A 108.9 . . ? 
 C5 C6 H6B 108.9 . . ? 
 H6A C6 H6B 107.7 . . ? 
 C7 C6 C5 113.4(2) . . ? 
 C7 C6 H6A 108.9 . . ? 
 C7 C6 H6B 108.9 . . ? 
 C6 C7 C8 120.5(2) . . ? 
 O4 C7 C6 119.8(3) . . ? 
 O4 C7 C8 119.7(3) . . ? 
 C7 C8 H8 108.2 . . ? 
 C7 C8 C9 116.4(3) . . ? 
 C9 C8 H8 108.2 . . ? 
 O5 C8 C7 110.1(2) . . ? 
 O5 C8 H8 108.2 . . ? 
 O5 C8 C9 105.5(2) . . ? 
 C8 C9 H9 107.1 . . ? 
 C8 C9 C10 117.7(3) . . ? 
 C10 C9 H9 107.1 . . ? 
 O6 C9 C8 107.5(2) . . ? 
 O6 C9 H9 107.1 . . ? 
 O6 C9 C10 109.8(3) . . ? 
 C9 C10 H10A 108.6 . . ? 
 C9 C10 H10B 108.6 . . ? 
 H10A C10 H10B 107.6 . . ? 
 C11 C10 C9 114.7(3) . . ? 
 C11 C10 H10A 108.6 . . ? 
 C11 C10 H10B 108.6 . . ? 
 C10 C11 H11 118.8 . . ? 
 C12 C11 C10 122.4(3) . . ? 
 C12 C11 H11 118.8 . . ? 
 C11 C12 H12 117.3 . . ? 
 C11 C12 C13 125.4(3) . . ? 
 C13 C12 H12 117.3 . . ? 
 C14 C13 C12 117.7(3) . . ? 
 C14 C13 C18 119.1(3) . . ? 
 C18 C13 C12 123.2(3) . . ? 
 C13 C14 H14 119.4 . . ? 
 C13 C14 C15 121.2(3) . . ? 
 C15 C14 H14 119.4 . . ? 
 C16 C15 C14 120.3(3) . . ? 
 O7 C15 C14 114.9(3) . . ? 
 O7 C15 C16 124.8(3) . . ? 
 C15 C16 H16 120.4 . . ? 
 C17 C16 C15 119.2(3) . . ? 
 C17 C16 H16 120.4 . . ? 
 C16 C17 C18 122.2(3) . . ? 
 O8 C17 C16 115.5(3) . . ? 
 O8 C17 C18 122.3(3) . . ? 
 C13 C18 C1 124.8(3) . . ? 
 C17 C18 C1 117.3(3) . . ? 
 C17 C18 C13 117.9(3) . . ? 
 C3 C19 H19A 109.5 . . ? 
 C3 C19 H19B 109.5 . . ? 
 C3 C19 H19C 109.5 . . ? 
 H19A C19 H19B 109.5 . . ? 
 H19A C19 H19C 109.5 . . ? 
 H19B C19 H19C 109.5 . . ? 
 H20A C20 H20B 109.5 . . ? 
 H20A C20 H20C 109.5 . . ? 
 H20B C20 H20C 109.5 . . ? 
 O7 C20 H20A 109.5 . . ? 
 O7 C20 H20B 109.5 . . ? 
 O7 C20 H20C 109.5 . . ? 
 H21A C21 H21B 109.5 . . ? 
 H21A C21 H21C 109.5 . . ? 
 H21B C21 H21C 109.5 . . ? 
 O9 C21 H21A 109.5 . . ? 
 O9 C21 H21B 109.5 . . ? 
 O9 C21 H21C 109.5 . . ? 
 C1 O2 C3 119.1(2) . . ? 
 C5 O3 H3A 109.5 . . ? 
 C8 O5 H5A 109.5 . . ? 
 C9 O6 H6 109.5 . . ? 
 C15 O7 C20 117.3(3) . . ? 
 C17 O8 H8A 109.5 . . ? 
 C21 O9 H9A 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 
 C3 C4 C5 C6 -170.2(3) . . . . ? 
 C3 C4 C5 O3 64.2(3) . . . . ? 
 C4 C3 O2 C1 -161.9(3) . . . . ? 
 C4 C5 C6 C7 179.9(2) . . . . ? 
 C5 C6 C7 C8 -53.1(4) . . . . ? 
 C5 C6 C7 O4 124.3(3) . . . . ? 
 C6 C7 C8 C9 -67.7(4) . . . . ? 
 C6 C7 C8 O5 172.4(2) . . . . ? 
 C7 C8 C9 C10 77.2(3) . . . . ? 
 C7 C8 C9 O6 -47.2(3) . . . . ? 
 C8 C9 C10 C11 64.2(4) . . . . ? 
 C9 C10 C11 C12 -142.5(3) . . . . ? 
 C10 C11 C12 C13 -174.0(3) . . . . ? 
 C11 C12 C13 C14 44.1(4) . . . . ? 
 C11 C12 C13 C18 -136.5(3) . . . . ? 
 C12 C13 C14 C15 179.5(3) . . . . ? 
 C12 C13 C18 C1 4.0(4) . . . . ? 
 C12 C13 C18 C17 -178.4(3) . . . . ? 
 C13 C14 C15 C16 -1.9(5) . . . . ? 
 C13 C14 C15 O7 178.2(3) . . . . ? 
 C14 C13 C18 C1 -176.5(3) . . . . ? 
 C14 C13 C18 C17 1.1(4) . . . . ? 
 C14 C15 C16 C17 2.5(5) . . . . ? 
 C14 C15 O7 C20 -178.6(3) . . . . ? 
 C15 C16 C17 C18 -1.4(5) . . . . ? 
 C15 C16 C17 O8 178.8(3) . . . . ? 
 C16 C15 O7 C20 1.6(5) . . . . ? 
 C16 C17 C18 C1 177.3(3) . . . . ? 
 C16 C17 C18 C13 -0.4(4) . . . . ? 
 C18 C1 O2 C3 178.9(3) . . . . ? 
 C18 C13 C14 C15 0.1(4) . . . . ? 
 C19 C3 C4 C5 173.7(3) . . . . ? 
 C19 C3 O2 C1 77.3(3) . . . . ? 
 O1 C1 C18 C13 169.9(3) . . . . ? 
 O1 C1 C18 C17 -7.7(4) . . . . ? 
 O1 C1 O2 C3 -2.2(4) . . . . ? 
 O2 C1 C18 C13 -11.2(4) . . . . ? 
 O2 C1 C18 C17 171.2(3) . . . . ? 
 O2 C3 C4 C5 55.3(3) . . . . ? 
 O3 C5 C6 C7 -54.3(3) . . . . ? 
 O4 C7 C8 C9 114.9(3) . . . . ? 
 O4 C7 C8 O5 -5.0(4) . . . . ? 
 O5 C8 C9 C10 -160.4(3) . . . . ? 
 O5 C8 C9 O6 75.2(3) . . . . ? 
 O6 C9 C10 C11 -172.6(2) . . . . ? 
 O7 C15 C16 C17 -177.6(3) . . . . ? 
 O8 C17 C18 C1 -2.9(4) . . . . ? 
 O8 C17 C18 C13 179.4(3) . . . . ? 
  
  
_olex2_submission_special_instructions  'No special instructions were received' 
