data_20216522_0m
_audit_creation_date               2021-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H34 O7, H2 O'
_chemical_formula_sum              'C28 H36 O8'
_chemical_formula_weight           500.57
_chemical_absolute_configuration   rmad
_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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     6.1529(2)
_cell_length_b                     12.8364(4)
_cell_length_c                     16.1934(6)
_cell_angle_alpha                  90
_cell_angle_beta                   91.0650(10)
_cell_angle_gamma                  90
_cell_volume                       1278.75(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9912
_cell_measurement_temperature      100
_cell_measurement_theta_max        74.553
_cell_measurement_theta_min        2.729
_shelx_estimated_absorpt_T_max     0.962
_shelx_estimated_absorpt_T_min     0.912
_exptl_absorpt_coefficient_mu      0.778
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.6380
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0953 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8464. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.300
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               536
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0386
_diffrn_reflns_av_unetI/netI       0.0309
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              20417
_diffrn_reflns_point_group_measured_fraction_full  0.985
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           74.785
_diffrn_reflns_theta_min           2.729
_diffrn_ambient_temperature        100
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'D8 VENTURE'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.869
_reflns_Friedel_fraction_full      0.972
_reflns_Friedel_fraction_max       0.947
_reflns_number_gt                  4923
_reflns_number_total               5094
_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 V8.40A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (?, 2016)'
_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           0.527
_refine_diff_density_min           -0.357
_refine_diff_density_rms           0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 2172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.07(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       333
_refine_ls_number_reflns           5094
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0566
_refine_ls_R_factor_gt             0.0546
_refine_ls_restrained_S_all        1.039
_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)+(0.0913P)²+0.5711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1485
_refine_ls_wR_factor_ref           0.1514
_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:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C8(H8), C17(H17), C9(H9), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C12(H12A,H12B), C11(H11A,H11B), C16(H16A,H16B),
 C4(H4A,H4B), C23(H23A,H23B), C28(H28A,H28B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3)
2.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C)
2.f Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8A)
;
_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 0.2595(3) 0.49329(17) 0.69921(14) 0.0295(5) Uani 1 1 d . . . . .
 H4 H 0.268566 0.431201 0.715286 0.044 Uiso 1 1 calc GR . . . .
 O1 O 0.5205(4) 0.6493(2) 0.32521(15) 0.0385(6) Uani 1 1 d . . . . .
 O2 O 0.2601(4) 0.73437(19) 0.68088(16) 0.0394(6) Uani 1 1 d . . . . .
 O3 O 0.4771(4) 0.6810(2) 0.78384(15) 0.0385(6) Uani 1 1 d . . . . .
 O5 O 0.2475(6) 0.2973(2) 0.7770(2) 0.0562(8) Uani 1 1 d . . . . .
 H5A H 0.287356 0.243987 0.747682 0.084 Uiso 1 1 d G . . . .
 H5B H 0.149086 0.272534 0.809517 0.084 Uiso 1 1 d G . . . .
 O6 O 0.5687(7) 0.6179(3) 0.93631(18) 0.0671(9) Uani 1 1 d . . . . .
 C8 C 0.2610(4) 0.5212(2) 0.55264(18) 0.0236(6) Uani 1 1 d . . . . .
 H8 H 0.136585 0.567363 0.567304 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.0706(5) 0.6841(2) 0.41125(19) 0.0272(6) Uani 1 1 d . . . . .
 H19A H -0.041995 0.683155 0.367666 0.041 Uiso 1 1 calc GR . . . .
 H19B H 0.159834 0.746869 0.405654 0.041 Uiso 1 1 calc GR . . . .
 H19C H 0.002006 0.684166 0.465376 0.041 Uiso 1 1 calc GR . . . .
 C14 C 0.4036(5) 0.5092(2) 0.63125(18) 0.0237(6) Uani 1 1 d . . . . .
 C15 C 0.5753(5) 0.4229(3) 0.6314(2) 0.0297(6) Uani 1 1 d . . . . .
 H15A H 0.506670 0.353190 0.633568 0.036 Uiso 1 1 calc R . . . .
 H15B H 0.666396 0.427106 0.581791 0.036 Uiso 1 1 calc R . . . .
 C6 C 0.0460(5) 0.4176(2) 0.4475(2) 0.0312(7) Uani 1 1 d . . . . .
 H6 H -0.051439 0.361988 0.435464 0.037 Uiso 1 1 calc R . . . .
 C5 C 0.0677(5) 0.4915(2) 0.3911(2) 0.0293(6) Uani 1 1 d . . . . .
 C18 C 0.4099(5) 0.6808(3) 0.7044(2) 0.0318(7) Uani 1 1 d . . . . .
 C10 C 0.2170(5) 0.5857(2) 0.40338(18) 0.0254(6) Uani 1 1 d . . . . .
 C1 C 0.3453(5) 0.6054(3) 0.3242(2) 0.0323(7) Uani 1 1 d . . . . .
 C7 C 0.1647(5) 0.4161(2) 0.5288(2) 0.0321(7) Uani 1 1 d . . . . .
 H7A H 0.283165 0.364044 0.526476 0.039 Uiso 1 1 calc R . . . .
 H7B H 0.063348 0.393727 0.572111 0.039 Uiso 1 1 calc R . . . .
 C17 C 0.7230(5) 0.5649(3) 0.71421(19) 0.0303(7) Uani 1 1 d . . . . .
 H17 H 0.867479 0.586880 0.692905 0.036 Uiso 1 1 calc R . . . .
 C12 C 0.6416(5) 0.6572(3) 0.57765(19) 0.0297(6) Uani 1 1 d . . . . .
 H12A H 0.707113 0.724822 0.593895 0.036 Uiso 1 1 calc R . . . .
 H12B H 0.759495 0.612202 0.557072 0.036 Uiso 1 1 calc R . . . .
 C11 C 0.4768(5) 0.6757(2) 0.5079(2) 0.0285(6) Uani 1 1 d . . . . .
 H11A H 0.549473 0.709572 0.461005 0.034 Uiso 1 1 calc R . . . .
 H11B H 0.361288 0.722973 0.527265 0.034 Uiso 1 1 calc R . . . .
 O8 O 0.9203(8) 0.2673(4) 0.9123(3) 0.0881(13) Uani 1 1 d . . . . .
 H8A H 0.810043 0.228793 0.913395 0.132 Uiso 1 1 calc GR . . . .
 C13 C 0.5440(5) 0.6063(2) 0.65402(19) 0.0271(6) Uani 1 1 d . . . . .
 C9 C 0.3750(5) 0.5729(2) 0.47912(19) 0.0252(6) Uani 1 1 d . . . . .
 H9 H 0.495680 0.525772 0.462148 0.030 Uiso 1 1 calc R . . . .
 C16 C 0.7095(5) 0.4445(3) 0.7098(2) 0.0337(7) Uani 1 1 d . . . . .
 H16A H 0.856301 0.413396 0.706164 0.040 Uiso 1 1 calc R . . . .
 H16B H 0.637051 0.415950 0.759006 0.040 Uiso 1 1 calc R . . . .
 C20 C 0.6831(6) 0.6244(3) 0.7964(2) 0.0386(8) Uani 1 1 d . . . . .
 C4 C -0.0623(6) 0.4867(3) 0.3112(2) 0.0376(7) Uani 1 1 d . . . . .
 H4A H -0.109067 0.413839 0.301468 0.045 Uiso 1 1 calc R . . . .
 H4B H -0.194669 0.529748 0.316710 0.045 Uiso 1 1 calc R . . . .
 C21 C 0.8552(7) 0.7065(4) 0.8119(3) 0.0547(11) Uani 1 1 d . . . . .
 H21A H 0.858945 0.754186 0.764697 0.082 Uiso 1 1 calc GR . . . .
 H21B H 0.997305 0.672856 0.819036 0.082 Uiso 1 1 calc GR . . . .
 H21C H 0.820888 0.745593 0.861954 0.082 Uiso 1 1 calc GR . . . .
 C2 C 0.2443(8) 0.5758(4) 0.2443(2) 0.0546(11) Uani 1 1 d . . . . .
 H2 H 0.314386 0.595278 0.194838 0.065 Uiso 1 1 calc R . . . .
 O7 O 0.4417(12) 0.6192(5) 1.0613(3) 0.120(2) Uani 1 1 d . . . . .
 C22 C 0.6481(7) 0.5516(4) 0.8695(2) 0.0493(10) Uani 1 1 d . . . . .
 H22 H 0.533327 0.499519 0.854245 0.059 Uiso 1 1 calc R . . . .
 C3 C 0.0594(8) 0.5232(4) 0.2389(3) 0.0541(11) Uani 1 1 d . . . . .
 H3 H 0.001662 0.508087 0.185458 0.065 Uiso 1 1 calc R . . . .
 C26 C 0.5416(13) 0.5705(6) 1.0094(3) 0.0822(19) Uani 1 1 d . . . . .
 C23 C 0.8507(9) 0.4945(5) 0.8981(3) 0.0646(13) Uani 1 1 d . . . . .
 H23A H 0.903999 0.449209 0.853354 0.078 Uiso 1 1 calc R . . . .
 H23B H 0.966552 0.545044 0.912949 0.078 Uiso 1 1 calc R . . . .
 C24 C 0.7946(11) 0.4296(6) 0.9724(3) 0.0731(15) Uani 1 1 d . . . . .
 C28 C 0.9257(13) 0.3316(7) 0.9832(4) 0.092(2) Uani 1 1 d . . . . .
 H28A H 1.078425 0.350516 0.996376 0.110 Uiso 1 1 calc R . . . .
 H28B H 0.869085 0.291904 1.030607 0.110 Uiso 1 1 calc R . . . .
 C25 C 0.6431(12) 0.4643(6) 1.0231(3) 0.0782(17) Uani 1 1 d . . . . .
 C27 C 0.5643(15) 0.4110(7) 1.0997(4) 0.096(2) Uani 1 1 d . . . . .
 H27A H 0.619973 0.448000 1.148592 0.144 Uiso 1 1 calc GR . . . .
 H27B H 0.616587 0.338924 1.100724 0.144 Uiso 1 1 calc GR . . . .
 H27C H 0.405024 0.411468 1.099535 0.144 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 H4 0.8400 . ?
 O4 C14 1.441(3) . ?
 O1 C1 1.216(4) . ?
 O2 C18 1.206(4) . ?
 O3 C18 1.344(4) . ?
 O3 C20 1.472(5) . ?
 O5 H5A 0.8699 . ?
 O5 H5B 0.8701 . ?
 O6 C22 1.467(6) . ?
 O6 C26 1.344(6) . ?
 C8 H8 1.0000 . ?
 C8 C14 1.541(4) . ?
 C8 C7 1.521(4) . ?
 C8 C9 1.543(4) . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C19 C10 1.557(4) . ?
 C14 C15 1.531(4) . ?
 C14 C13 1.556(4) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.527(4) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.326(5) . ?
 C6 C7 1.493(5) . ?
 C5 C10 1.529(4) . ?
 C5 C4 1.509(4) . ?
 C18 C13 1.512(4) . ?
 C10 C1 1.538(4) . ?
 C10 C9 1.560(4) . ?
 C1 C2 1.475(5) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C17 H17 1.0000 . ?
 C17 C13 1.551(4) . ?
 C17 C16 1.550(5) . ?
 C17 C20 1.558(5) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C11 1.522(4) . ?
 C12 C13 1.532(4) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C9 1.530(4) . ?
 O8 H8A 0.8400 . ?
 O8 C28 1.414(9) . ?
 C9 H9 1.0000 . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C20 C21 1.512(6) . ?
 C20 C22 1.526(6) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C3 1.478(6) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.324(6) . ?
 O7 C26 1.223(8) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.511(7) . ?
 C3 H3 0.9500 . ?
 C26 C25 1.514(10) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.509(7) . ?
 C24 C28 1.502(10) . ?
 C24 C25 1.330(9) . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C25 C27 1.505(8) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?

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
 C14 O4 H4 109.5 . . ?
 C18 O3 C20 112.4(3) . . ?
 H5A O5 H5B 104.5 . . ?
 C26 O6 C22 115.8(4) . . ?
 C14 C8 H8 106.8 . . ?
 C14 C8 C9 114.9(2) . . ?
 C7 C8 H8 106.8 . . ?
 C7 C8 C14 109.6(2) . . ?
 C7 C8 C9 111.5(2) . . ?
 C9 C8 H8 106.8 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C10 C19 H19A 109.5 . . ?
 C10 C19 H19B 109.5 . . ?
 C10 C19 H19C 109.5 . . ?
 O4 C14 C8 107.2(2) . . ?
 O4 C14 C15 109.3(2) . . ?
 O4 C14 C13 106.2(2) . . ?
 C8 C14 C13 114.9(2) . . ?
 C15 C14 C8 117.1(2) . . ?
 C15 C14 C13 101.5(2) . . ?
 C14 C15 H15A 111.1 . . ?
 C14 C15 H15B 111.1 . . ?
 H15A C15 H15B 109.0 . . ?
 C16 C15 C14 103.4(3) . . ?
 C16 C15 H15A 111.1 . . ?
 C16 C15 H15B 111.1 . . ?
 C5 C6 H6 117.9 . . ?
 C5 C6 C7 124.2(3) . . ?
 C7 C6 H6 117.9 . . ?
 C6 C5 C10 123.0(3) . . ?
 C6 C5 C4 120.2(3) . . ?
 C4 C5 C10 116.8(3) . . ?
 O2 C18 O3 121.4(3) . . ?
 O2 C18 C13 127.8(3) . . ?
 O3 C18 C13 110.9(3) . . ?
 C19 C10 C9 112.0(2) . . ?
 C5 C10 C19 107.7(2) . . ?
 C5 C10 C1 109.7(2) . . ?
 C5 C10 C9 112.5(2) . . ?
 C1 C10 C19 104.0(2) . . ?
 C1 C10 C9 110.5(2) . . ?
 O1 C1 C10 122.3(3) . . ?
 O1 C1 C2 119.3(3) . . ?
 C2 C1 C10 118.3(3) . . ?
 C8 C7 H7A 108.9 . . ?
 C8 C7 H7B 108.9 . . ?
 C6 C7 C8 113.2(3) . . ?
 C6 C7 H7A 108.9 . . ?
 C6 C7 H7B 108.9 . . ?
 H7A C7 H7B 107.7 . . ?
 C13 C17 H17 108.2 . . ?
 C13 C17 C20 104.4(3) . . ?
 C16 C17 H17 108.2 . . ?
 C16 C17 C13 106.0(3) . . ?
 C16 C17 C20 121.2(3) . . ?
 C20 C17 H17 108.2 . . ?
 H12A C12 H12B 107.7 . . ?
 C11 C12 H12A 108.9 . . ?
 C11 C12 H12B 108.9 . . ?
 C11 C12 C13 113.5(2) . . ?
 C13 C12 H12A 108.9 . . ?
 C13 C12 H12B 108.9 . . ?
 C12 C11 H11A 109.5 . . ?
 C12 C11 H11B 109.5 . . ?
 C12 C11 C9 110.8(2) . . ?
 H11A C11 H11B 108.1 . . ?
 C9 C11 H11A 109.5 . . ?
 C9 C11 H11B 109.5 . . ?
 C28 O8 H8A 109.5 . . ?
 C18 C13 C14 109.2(2) . . ?
 C18 C13 C17 105.4(3) . . ?
 C18 C13 C12 113.1(3) . . ?
 C17 C13 C14 105.0(2) . . ?
 C12 C13 C14 112.0(2) . . ?
 C12 C13 C17 111.7(2) . . ?
 C8 C9 C10 111.5(2) . . ?
 C8 C9 H9 107.6 . . ?
 C10 C9 H9 107.6 . . ?
 C11 C9 C8 108.9(2) . . ?
 C11 C9 C10 113.2(2) . . ?
 C11 C9 H9 107.6 . . ?
 C15 C16 C17 104.3(3) . . ?
 C15 C16 H16A 110.9 . . ?
 C15 C16 H16B 110.9 . . ?
 C17 C16 H16A 110.9 . . ?
 C17 C16 H16B 110.9 . . ?
 H16A C16 H16B 108.9 . . ?
 O3 C20 C17 105.8(3) . . ?
 O3 C20 C21 106.1(3) . . ?
 O3 C20 C22 106.0(3) . . ?
 C21 C20 C17 111.2(3) . . ?
 C21 C20 C22 114.0(3) . . ?
 C22 C20 C17 112.9(3) . . ?
 C5 C4 H4A 108.9 . . ?
 C5 C4 H4B 108.9 . . ?
 H4A C4 H4B 107.7 . . ?
 C3 C4 C5 113.4(3) . . ?
 C3 C4 H4A 108.9 . . ?
 C3 C4 H4B 108.9 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C1 C2 H2 118.8 . . ?
 C3 C2 C1 122.4(4) . . ?
 C3 C2 H2 118.8 . . ?
 O6 C22 C20 105.7(4) . . ?
 O6 C22 H22 109.1 . . ?
 O6 C22 C23 109.8(4) . . ?
 C20 C22 H22 109.1 . . ?
 C23 C22 C20 114.0(4) . . ?
 C23 C22 H22 109.1 . . ?
 C4 C3 H3 118.1 . . ?
 C2 C3 C4 123.9(4) . . ?
 C2 C3 H3 118.1 . . ?
 O6 C26 C25 118.6(5) . . ?
 O7 C26 O6 116.6(6) . . ?
 O7 C26 C25 124.8(5) . . ?
 C22 C23 H23A 110.1 . . ?
 C22 C23 H23B 110.1 . . ?
 H23A C23 H23B 108.4 . . ?
 C24 C23 C22 108.2(5) . . ?
 C24 C23 H23A 110.1 . . ?
 C24 C23 H23B 110.1 . . ?
 C28 C24 C23 115.2(6) . . ?
 C25 C24 C23 118.7(6) . . ?
 C25 C24 C28 126.1(6) . . ?
 O8 C28 C24 112.9(4) . . ?
 O8 C28 H28A 109.0 . . ?
 O8 C28 H28B 109.0 . . ?
 C24 C28 H28A 109.0 . . ?
 C24 C28 H28B 109.0 . . ?
 H28A C28 H28B 107.8 . . ?
 C24 C25 C26 120.2(5) . . ?
 C24 C25 C27 126.6(7) . . ?
 C27 C25 C26 113.1(6) . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?


_olex2_submission_special_instructions  'No special instructions were received'
