# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_cu_skr45_0m
_database_code_depnum_ccdc_archive 'CCDC 1887346'
loop_
_audit_author_name
_audit_author_address
'Xiaonian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-26 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 O4'
_chemical_formula_sum            'C27 H40 O4'
_chemical_formula_weight         428.59

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'

_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'

_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.
;

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                   8.0610(2)
_cell_length_b                   10.8588(2)
_cell_length_c                   27.7356(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2427.78(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      70.13

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.1803
_exptl_transmission_factor_max   0.5221
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.605
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14256
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         70.195
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4413
_reflns_number_gt                4383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.942

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+0.4221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4413
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.06751(19) 0.07809(14) 0.96928(6) 0.0305(4) Uani 1 1 d . . . . .
H1 H -0.163(4) 0.040(3) 0.9783(11) 0.046 Uiso 1 1 d . U . . .
O2 O -0.0124(2) 0.42289(17) 1.04864(7) 0.0423(5) Uani 1 1 d . . . . .
H2 H 0.080(5) 0.376(3) 1.0486(13) 0.063 Uiso 1 1 d . U . . .
O3 O -0.24907(19) 0.22160(15) 0.94724(6) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.15535(18) 0.54126(14) 1.00554(6) 0.0291(3) Uani 1 1 d . . . . .
C1 C -0.1061(3) 0.18639(19) 0.95158(6) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.0396(2) 0.26259(19) 0.93687(7) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.1296 0.2527 0.9608 0.027 Uiso 1 1 calc R U . . .
H40 H 0.0073 0.3505 0.9362 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1036(2) 0.22411(17) 0.88658(7) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.1626 0.1445 0.8894 0.024 Uiso 1 1 calc R U . . .
H3 H 0.0075 0.2117 0.8649 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2212(2) 0.31983(17) 0.86396(6) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.1297(2) 0.43501(17) 0.84880(6) 0.0168(4) Uani 1 1 d . . . . .
C6 C -0.0328(2) 0.46014(17) 0.84810(7) 0.0190(4) Uani 1 1 d . . . . .
H19 H -0.1153 0.4079 0.8615 0.023 Uiso 1 1 calc R U . . .
C7 C -0.0701(2) 0.58136(17) 0.82339(7) 0.0209(4) Uani 1 1 d . . . . .
H35 H -0.1017 0.5625 0.7893 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2075(2) 0.65959(18) 0.84492(7) 0.0221(4) Uani 1 1 d . . . . .
C9 C -0.1702(2) 0.72427(18) 0.89203(7) 0.0228(4) Uani 1 1 d . . . . .
H26 H -0.2634 0.7827 0.8986 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1599(2) 0.63370(17) 0.93529(7) 0.0214(4) Uani 1 1 d . . . . .
H27 H -0.0693 0.5732 0.9285 0.026 Uiso 1 1 calc R U . . .
C11 C -0.1167(3) 0.70189(18) 0.98206(7) 0.0254(4) Uani 1 1 d . . . . .
H32 H -0.0065 0.7409 0.9783 0.030 Uiso 1 1 calc R U . . .
H31 H -0.1989 0.7684 0.9872 0.030 Uiso 1 1 calc R U . . .
C12 C -0.1137(3) 0.6193(2) 1.02668(7) 0.0294(5) Uani 1 1 d . . . . .
H34 H -0.0999 0.6715 1.0557 0.035 Uiso 1 1 calc R U . . .
H33 H -0.2217 0.5765 1.0294 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0225(2) 0.52486(19) 1.02567(7) 0.0232(4) Uani 1 1 d . . . . .
C14 C 0.3564(2) 0.35443(18) 0.90074(6) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.4480 0.3958 0.8841 0.031 Uiso 1 1 calc R U . . .
H7 H 0.3977 0.2797 0.9165 0.031 Uiso 1 1 calc R U . . .
H5 H 0.3095 0.4099 0.9251 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2265(2) 0.53524(17) 0.82341(7) 0.0183(4) Uani 1 1 d . . . . .
H18 H 0.3250 0.5580 0.8434 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2862(2) 0.47926(18) 0.77575(7) 0.0216(4) Uani 1 1 d . . . . .
H17 H 0.1896 0.4561 0.7556 0.026 Uiso 1 1 calc R U . . .
H16 H 0.3532 0.5403 0.7578 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3909(2) 0.36529(18) 0.78665(7) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.4906 0.3908 0.8049 0.027 Uiso 1 1 calc R U . . .
H15 H 0.4287 0.3289 0.7558 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2976(2) 0.26584(17) 0.81583(6) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.2013 0.2401 0.7955 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4035(3) 0.15109(18) 0.82266(6) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.5786(3) 0.1624(2) 0.83526(8) 0.0298(5) Uani 1 1 d . . . . .
H11 H 0.6250 0.0804 0.8413 0.045 Uiso 1 1 calc R U . . .
H9 H 0.5898 0.2130 0.8644 0.045 Uiso 1 1 calc R U . . .
H10 H 0.6387 0.2014 0.8086 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3346(3) 0.0365(2) 0.81495(8) 0.0328(5) Uani 1 1 d . . . . .
H12 H 0.4011 -0.0353 0.8178 0.039 Uiso 1 1 calc R U . . .
H13 H 0.2205 0.0295 0.8068 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1039(2) 0.64514(17) 0.82222(7) 0.0200(4) Uani 1 1 d . . . . .
C23 C -0.3504(2) 0.6743(2) 0.82191(8) 0.0286(4) Uani 1 1 d . . . . .
H20 H -0.4333 0.7268 0.8349 0.034 Uiso 1 1 calc R U . . .
H21 H -0.3698 0.6323 0.7924 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0121(2) 0.80163(18) 0.88374(7) 0.0236(4) Uani 1 1 d . . . . .
H24 H -0.0333 0.8634 0.8582 0.028 Uiso 1 1 calc R U . . .
H25 H 0.0164 0.8463 0.9137 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1333(2) 0.71992(18) 0.86888(7) 0.0211(4) Uani 1 1 d . . . . .
H23 H 0.1574 0.6619 0.8955 0.025 Uiso 1 1 calc R U . . .
H22 H 0.2325 0.7724 0.8644 0.025 Uiso 1 1 calc R U . . .
C26 C -0.3224(3) 0.5626(2) 0.93983(8) 0.0304(5) Uani 1 1 d . . . . .
H28 H -0.3104 0.4983 0.9644 0.046 Uiso 1 1 calc R U . . .
H30 H -0.3498 0.5247 0.9088 0.046 Uiso 1 1 calc R U . . .
H29 H -0.4114 0.6192 0.9493 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1223(3) 0.72879(19) 0.77805(7) 0.0258(4) Uani 1 1 d . . . . .
H38 H 0.2348 0.7628 0.7771 0.039 Uiso 1 1 calc R U . . .
H37 H 0.0418 0.7962 0.7801 0.039 Uiso 1 1 calc R U . . .
H36 H 0.1019 0.6809 0.7487 0.039 Uiso 1 1 calc R U . . .


_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 1.312(2) . ?
O1 H1 0.91(3) . ?
O2 C13 1.308(3) . ?
O2 H2 0.90(4) . ?
O3 C1 1.220(3) . ?
O4 C13 1.221(2) . ?
C1 C2 1.494(3) . ?
C2 C3 1.545(2) . ?
C2 H39 0.9900 . ?
C2 H40 0.9900 . ?
C3 C4 1.540(2) . ?
C3 H4 0.9900 . ?
C3 H3 0.9900 . ?
C4 C5 1.511(3) . ?
C4 C14 1.539(2) . ?
C4 C18 1.583(2) . ?
C5 C6 1.339(3) . ?
C5 C15 1.513(2) . ?
C6 C7 1.514(3) . ?
C6 H19 0.9500 . ?
C7 C8 1.518(3) . ?
C7 C22 1.565(2) . ?
C7 H35 1.0000 . ?
C8 C23 1.327(3) . ?
C8 C9 1.514(3) . ?
C9 C24 1.543(3) . ?
C9 C10 1.553(3) . ?
C9 H26 1.0000 . ?
C10 C26 1.526(3) . ?
C10 C11 1.534(3) . ?
C10 H27 1.0000 . ?
C11 C12 1.529(3) . ?
C11 H32 0.9900 . ?
C11 H31 0.9900 . ?
C12 C13 1.502(3) . ?
C12 H34 0.9900 . ?
C12 H33 0.9900 . ?
C14 H6 0.9800 . ?
C14 H7 0.9800 . ?
C14 H5 0.9800 . ?
C15 C16 1.533(2) . ?
C15 C22 1.550(3) . ?
C15 H18 1.0000 . ?
C16 C17 1.528(3) . ?
C16 H17 0.9900 . ?
C16 H16 0.9900 . ?
C17 C18 1.545(3) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 C19 1.522(3) . ?
C18 H8 1.0000 . ?
C19 C21 1.379(3) . ?
C19 C20 1.460(3) . ?
C20 H11 0.9800 . ?
C20 H9 0.9800 . ?
C20 H10 0.9800 . ?
C21 H12 0.9500 . ?
C21 H13 0.9500 . ?
C22 C27 1.532(3) . ?
C22 C25 1.546(3) . ?
C23 H20 0.9500 . ?
C23 H21 0.9500 . ?
C24 C25 1.527(3) . ?
C24 H24 0.9900 . ?
C24 H25 0.9900 . ?
C25 H23 0.9900 . ?
C25 H22 0.9900 . ?
C26 H28 0.9800 . ?
C26 H30 0.9800 . ?
C26 H29 0.9800 . ?
C27 H38 0.9800 . ?
C27 H37 0.9800 . ?
C27 H36 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
C1 O1 H1 107.8(19) . . ?
C13 O2 H2 107(2) . . ?
O3 C1 O1 122.82(19) . . ?
O3 C1 C2 122.82(18) . . ?
O1 C1 C2 114.36(17) . . ?
C1 C2 C3 111.07(15) . . ?
C1 C2 H39 109.4 . . ?
C3 C2 H39 109.4 . . ?
C1 C2 H40 109.4 . . ?
C3 C2 H40 109.4 . . ?
H39 C2 H40 108.0 . . ?
C4 C3 C2 113.00(15) . . ?
C4 C3 H4 109.0 . . ?
C2 C3 H4 109.0 . . ?
C4 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
H4 C3 H3 107.8 . . ?
C5 C4 C14 109.12(15) . . ?
C5 C4 C3 111.81(15) . . ?
C14 C4 C3 109.30(15) . . ?
C5 C4 C18 105.18(14) . . ?
C14 C4 C18 111.94(15) . . ?
C3 C4 C18 109.46(14) . . ?
C6 C5 C4 130.55(17) . . ?
C6 C5 C15 110.56(17) . . ?
C4 C5 C15 118.26(16) . . ?
C5 C6 C7 112.20(17) . . ?
C5 C6 H19 123.9 . . ?
C7 C6 H19 123.9 . . ?
C6 C7 C8 116.94(16) . . ?
C6 C7 C22 102.51(15) . . ?
C8 C7 C22 114.49(16) . . ?
C6 C7 H35 107.5 . . ?
C8 C7 H35 107.5 . . ?
C22 C7 H35 107.5 . . ?
C23 C8 C9 122.14(19) . . ?
C23 C8 C7 120.77(19) . . ?
C9 C8 C7 117.01(16) . . ?
C8 C9 C24 106.73(16) . . ?
C8 C9 C10 112.55(16) . . ?
C24 C9 C10 114.57(15) . . ?
C8 C9 H26 107.6 . . ?
C24 C9 H26 107.6 . . ?
C10 C9 H26 107.6 . . ?
C26 C10 C11 111.68(16) . . ?
C26 C10 C9 109.78(15) . . ?
C11 C10 C9 111.07(16) . . ?
C26 C10 H27 108.1 . . ?
C11 C10 H27 108.1 . . ?
C9 C10 H27 108.1 . . ?
C12 C11 C10 113.90(17) . . ?
C12 C11 H32 108.8 . . ?
C10 C11 H32 108.8 . . ?
C12 C11 H31 108.8 . . ?
C10 C11 H31 108.8 . . ?
H32 C11 H31 107.7 . . ?
C13 C12 C11 113.39(17) . . ?
C13 C12 H34 108.9 . . ?
C11 C12 H34 108.9 . . ?
C13 C12 H33 108.9 . . ?
C11 C12 H33 108.9 . . ?
H34 C12 H33 107.7 . . ?
O4 C13 O2 122.3(2) . . ?
O4 C13 C12 123.36(19) . . ?
O2 C13 C12 114.32(18) . . ?
C4 C14 H6 109.5 . . ?
C4 C14 H7 109.5 . . ?
H6 C14 H7 109.5 . . ?
C4 C14 H5 109.5 . . ?
H6 C14 H5 109.5 . . ?
H7 C14 H5 109.5 . . ?
C5 C15 C16 106.14(15) . . ?
C5 C15 C22 103.61(14) . . ?
C16 C15 C22 119.15(15) . . ?
C5 C15 H18 109.2 . . ?
C16 C15 H18 109.2 . . ?
C22 C15 H18 109.2 . . ?
C17 C16 C15 108.90(15) . . ?
C17 C16 H17 109.9 . . ?
C15 C16 H17 109.9 . . ?
C17 C16 H16 109.9 . . ?
C15 C16 H16 109.9 . . ?
H17 C16 H16 108.3 . . ?
C16 C17 C18 113.63(16) . . ?
C16 C17 H14 108.8 . . ?
C18 C17 H14 108.8 . . ?
C16 C17 H15 108.8 . . ?
C18 C17 H15 108.8 . . ?
H14 C17 H15 107.7 . . ?
C19 C18 C17 111.38(16) . . ?
C19 C18 C4 114.61(15) . . ?
C17 C18 C4 111.86(15) . . ?
C19 C18 H8 106.1 . . ?
C17 C18 H8 106.1 . . ?
C4 C18 H8 106.1 . . ?
C21 C19 C20 120.2(2) . . ?
C21 C19 C18 119.56(19) . . ?
C20 C19 C18 120.21(18) . . ?
C19 C20 H11 109.5 . . ?
C19 C20 H9 109.5 . . ?
H11 C20 H9 109.5 . . ?
C19 C20 H10 109.5 . . ?
H11 C20 H10 109.5 . . ?
H9 C20 H10 109.5 . . ?
C19 C21 H12 120.0 . . ?
C19 C21 H13 120.0 . . ?
H12 C21 H13 120.0 . . ?
C27 C22 C25 110.07(16) . . ?
C27 C22 C15 114.34(16) . . ?
C25 C22 C15 106.80(15) . . ?
C27 C22 C7 111.44(15) . . ?
C25 C22 C7 110.62(15) . . ?
C15 C22 C7 103.31(14) . . ?
C8 C23 H20 120.0 . . ?
C8 C23 H21 120.0 . . ?
H20 C23 H21 120.0 . . ?
C25 C24 C9 110.96(15) . . ?
C25 C24 H24 109.4 . . ?
C9 C24 H24 109.4 . . ?
C25 C24 H25 109.4 . . ?
C9 C24 H25 109.4 . . ?
H24 C24 H25 108.0 . . ?
C24 C25 C22 114.44(16) . . ?
C24 C25 H23 108.7 . . ?
C22 C25 H23 108.7 . . ?
C24 C25 H22 108.7 . . ?
C22 C25 H22 108.7 . . ?
H23 C25 H22 107.6 . . ?
C10 C26 H28 109.5 . . ?
C10 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
C10 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
H30 C26 H29 109.5 . . ?
C22 C27 H38 109.5 . . ?
C22 C27 H37 109.5 . . ?
H38 C27 H37 109.5 . . ?
C22 C27 H36 109.5 . . ?
H38 C27 H36 109.5 . . ?
H37 C27 H36 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
O3 C1 C2 C3 -98.5(2) . . . . ?
O1 C1 C2 C3 81.1(2) . . . . ?
C1 C2 C3 C4 164.74(16) . . . . ?
C2 C3 C4 C5 -70.83(19) . . . . ?
C2 C3 C4 C14 50.1(2) . . . . ?
C2 C3 C4 C18 173.04(15) . . . . ?
C14 C4 C5 C6 -127.8(2) . . . . ?
C3 C4 C5 C6 -6.8(3) . . . . ?
C18 C4 C5 C6 111.9(2) . . . . ?
C14 C4 C5 C15 62.3(2) . . . . ?
C3 C4 C5 C15 -176.69(15) . . . . ?
C18 C4 C5 C15 -57.98(19) . . . . ?
C4 C5 C6 C7 -171.83(17) . . . . ?
C15 C5 C6 C7 -1.3(2) . . . . ?
C5 C6 C7 C8 -142.10(17) . . . . ?
C5 C6 C7 C22 -16.0(2) . . . . ?
C6 C7 C8 C23 -110.1(2) . . . . ?
C22 C7 C8 C23 130.04(19) . . . . ?
C6 C7 C8 C9 73.0(2) . . . . ?
C22 C7 C8 C9 -46.9(2) . . . . ?
C23 C8 C9 C24 -121.7(2) . . . . ?
C7 C8 C9 C24 55.2(2) . . . . ?
C23 C8 C9 C10 111.8(2) . . . . ?
C7 C8 C9 C10 -71.3(2) . . . . ?
C8 C9 C10 C26 -57.7(2) . . . . ?
C24 C9 C10 C26 -179.92(17) . . . . ?
C8 C9 C10 C11 178.24(16) . . . . ?
C24 C9 C10 C11 56.1(2) . . . . ?
C26 C10 C11 C12 54.0(2) . . . . ?
C9 C10 C11 C12 176.89(16) . . . . ?
C10 C11 C12 C13 66.1(2) . . . . ?
C11 C12 C13 O4 30.6(3) . . . . ?
C11 C12 C13 O2 -149.97(19) . . . . ?
C6 C5 C15 C16 -107.99(17) . . . . ?
C4 C5 C15 C16 63.84(19) . . . . ?
C6 C5 C15 C22 18.3(2) . . . . ?
C4 C5 C15 C22 -169.87(14) . . . . ?
C5 C15 C16 C17 -58.13(18) . . . . ?
C22 C15 C16 C17 -174.35(16) . . . . ?
C15 C16 C17 C18 58.2(2) . . . . ?
C16 C17 C18 C19 176.08(15) . . . . ?
C16 C17 C18 C4 -54.2(2) . . . . ?
C5 C4 C18 C19 177.30(15) . . . . ?
C14 C4 C18 C19 58.9(2) . . . . ?
C3 C4 C18 C19 -62.4(2) . . . . ?
C5 C4 C18 C17 49.28(19) . . . . ?
C14 C4 C18 C17 -69.1(2) . . . . ?
C3 C4 C18 C17 169.56(15) . . . . ?
C17 C18 C19 C21 -134.29(19) . . . . ?
C4 C18 C19 C21 97.5(2) . . . . ?
C17 C18 C19 C20 43.1(2) . . . . ?
C4 C18 C19 C20 -85.2(2) . . . . ?
C5 C15 C22 C27 -148.05(16) . . . . ?
C16 C15 C22 C27 -30.5(2) . . . . ?
C5 C15 C22 C25 89.94(16) . . . . ?
C16 C15 C22 C25 -152.51(16) . . . . ?
C5 C15 C22 C7 -26.77(18) . . . . ?
C16 C15 C22 C7 90.78(18) . . . . ?
C6 C7 C22 C27 149.00(16) . . . . ?
C8 C7 C22 C27 -83.3(2) . . . . ?
C6 C7 C22 C25 -88.19(18) . . . . ?
C8 C7 C22 C25 39.5(2) . . . . ?
C6 C7 C22 C15 25.78(18) . . . . ?
C8 C7 C22 C15 153.45(15) . . . . ?
C8 C9 C24 C25 -59.6(2) . . . . ?
C10 C9 C24 C25 65.7(2) . . . . ?
C9 C24 C25 C22 59.2(2) . . . . ?
C27 C22 C25 C24 76.7(2) . . . . ?
C15 C22 C25 C24 -158.64(15) . . . . ?
C7 C22 C25 C24 -46.9(2) . . . . ?

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
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557
O1 H1 O4 0.91(3) 1.77(3) 2.676(2) 177(3) 2_457
O2 H2 O3 0.90(4) 1.74(4) 2.642(2) 175(4) 2_557

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.054



