# 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_20180624a
_database_code_depnum_ccdc_archive 'CCDC 1856982'
loop_
_audit_author_name
_audit_author_address
'Zhenbo Yuan'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H38 O7'
_chemical_formula_sum            'C30 H38 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         510.60

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.8298(2)
_cell_length_b                   17.6502(3)
_cell_length_c                   13.5929(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0580(10)
_cell_angle_gamma                90
_cell_volume                     2838.17(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      74.47
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096

_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;SADABS
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  "Bruker APEX-\/có CPAD"
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            42224
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_theta_min         4.11
_diffrn_reflns_theta_max         74.53
_diffrn_reflns_theta_full        74.53
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5792
_reflns_number_gt                4667
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2034
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.085
_refine_ls_number_reflns         5792
_refine_ls_number_parameters     343
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+0.3306P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.93290(14) 0.47459(10) 0.89600(15) 0.0815(5) Uani d . . D 1 . .
H H1A 0.970178 0.428216 0.897842 0.098 Uiso d U . DR 1 . .
C C1 0.38131(18) 0.65186(11) 0.52426(14) 0.0572(4) Uani d . . . 1 . .
H H1 0.306134 0.666263 0.517041 0.069 Uiso calc U . R 1 . .
O O2 0.28728(15) 0.40304(11) 0.74161(17) 0.0890(6) Uani d . . . 1 . .
C C2 0.4658(2) 0.68911(11) 0.47304(15) 0.0658(5) Uani d . . . 1 . .
H H2 0.447185 0.729132 0.431572 0.079 Uiso calc U . R 1 . .
O O3 0.46432(14) 0.38680(8) 0.79019(13) 0.0695(4) Uani d . . . 1 . .
C C3 0.5770(2) 0.66754(13) 0.48288(16) 0.0661(5) Uani d . . . 1 . .
H H3 0.632543 0.692259 0.44667 0.079 Uiso calc U . R 1 . .
C C4 0.60733(17) 0.60902(11) 0.54652(14) 0.0549(4) Uani d . . . 1 . .
H H4 0.682631 0.594944 0.553829 0.066 Uiso calc U . R 1 . .
O O4 0.44092(13) 0.62692(8) 0.80594(10) 0.0633(4) Uani d . . . 1 . .
O O5 0.39596(18) 0.52639(10) 0.89513(11) 0.0826(5) Uani d . . . 1 . .
C C5 0.52331(14) 0.57239(9) 0.59850(11) 0.0433(3) Uani d . . . 1 . .
C C6 0.53501(13) 0.50546(9) 0.66681(11) 0.0423(3) Uani d . . . 1 . .
H H6 0.533335 0.460315 0.62487 0.051 Uiso calc U . R 1 . .
O O6 0.13986(15) 0.55419(18) 0.52728(16) 0.1112(9) Uani d . . . 1 . .
C C8 0.33588(13) 0.53994(10) 0.64486(12) 0.0467(4) Uani d . . . 1 . .
H H8 0.314908 0.498204 0.600941 0.056 Uiso calc U . R 1 . .
C C7 0.41841(13) 0.50671(9) 0.72325(12) 0.0444(4) Uani d . . . 1 . .
O O7 0.04114(13) 0.60582(13) 0.64716(16) 0.0922(6) Uani d . . . 1 . .
C C9 0.41054(14) 0.59269(9) 0.58652(12) 0.0452(4) Uani d . . . 1 . .
C C10 0.64311(13) 0.50015(9) 0.72632(12) 0.0443(4) Uani d . . . 1 . .
C C11 0.70376(15) 0.43270(10) 0.72538(14) 0.0509(4) Uani d . . . 1 . .
H H11 0.677009 0.3927 0.68738 0.061 Uiso calc U . R 1 . .
C C12 0.80278(16) 0.42262(10) 0.77895(15) 0.0546(4) Uani d . . . 1 . .
C C13 0.83995(16) 0.48368(11) 0.83625(15) 0.0547(4) Uani d . . . 1 . .
C C14 0.78483(14) 0.55427(10) 0.83624(13) 0.0483(4) Uani d . . . 1 . .
C C15 0.68695(14) 0.56035(9) 0.77981(13) 0.0472(4) Uani d . . . 1 . .
H H15 0.649434 0.606628 0.777883 0.057 Uiso calc U . R 1 . .
C C16 0.86806(19) 0.34673(13) 0.7738(2) 0.0711(6) Uani d . . . 1 . .
C C17 0.8135(2) 0.29152(15) 0.7018(2) 0.0886(8) Uani d . . . 1 . .
H H17A 0.808438 0.3147 0.638071 0.133 Uiso calc U . R 1 . .
H H17B 0.739138 0.27862 0.724432 0.133 Uiso calc U . R 1 . .
H H17C 0.858704 0.246448 0.697556 0.133 Uiso calc U . R 1 . .
C C18 0.8662(3) 0.30816(16) 0.8756(3) 0.1066(11) Uani d . . . 1 . .
H H18A 0.931791 0.276534 0.882582 0.16 Uiso calc U . R 1 . .
H H18B 0.799289 0.277773 0.881471 0.16 Uiso calc U . R 1 . .
H H18C 0.86654 0.346162 0.926139 0.16 Uiso calc U . DR 1 . .
C C19 0.9894(2) 0.3611(2) 0.7370(3) 0.1088(12) Uani d . . . 1 . .
H H19A 1.039525 0.324327 0.765327 0.163 Uiso calc U . R 1 . .
H H19B 1.012919 0.411042 0.755999 0.163 Uiso calc U . DR 1 . .
H H19C 0.991197 0.356871 0.666561 0.163 Uiso calc U . R 1 . .
C C20 0.82748(16) 0.62134(12) 0.89843(16) 0.0604(5) Uani d . . . 1 . .
C C21 0.95235(19) 0.63938(15) 0.88152(19) 0.0722(6) Uani d . . . 1 . .
H H21A 0.965798 0.645915 0.812397 0.108 Uiso calc U . R 1 . .
H H21B 0.997888 0.598415 0.905789 0.108 Uiso calc U . R 1 . .
H H21C 0.971776 0.685153 0.915737 0.108 Uiso calc U . R 1 . .
C C22 0.8100(3) 0.6024(2) 1.0082(2) 0.0957(10) Uani d . . . 1 . .
H H22A 0.730669 0.597646 1.02152 0.144 Uiso calc U . R 1 . .
H H22B 0.841167 0.642308 1.047887 0.144 Uiso calc U . R 1 . .
H H22C 0.84738 0.555602 1.023475 0.144 Uiso calc U . R 1 . .
C C23 0.7634(3) 0.69345(16) 0.8726(3) 0.1164(14) Uani d . . . 1 . .
H H23A 0.766994 0.701756 0.802845 0.175 Uiso calc U . R 1 . .
H H23B 0.797019 0.735664 0.906214 0.175 Uiso calc U . R 1 . .
H H23C 0.68592 0.688424 0.892344 0.175 Uiso calc U . R 1 . .
C C24 0.38025(16) 0.42724(11) 0.75342(14) 0.0541(4) Uani d . . . 1 . .
C C25 0.4399(3) 0.30908(14) 0.8162(2) 0.0884(8) Uani d . . . 1 . .
H H25A 0.405413 0.283928 0.761207 0.133 Uiso calc U . R 1 . .
H H25B 0.389264 0.308059 0.871291 0.133 Uiso calc U . R 1 . .
H H25C 0.508922 0.283633 0.833311 0.133 Uiso calc U . R 1 . .
C C26 0.42129(14) 0.56051(10) 0.81178(13) 0.0492(4) Uani d . . . 1 . .
C C27 0.3922(4) 0.5740(2) 0.9823(2) 0.1111(12) Uani d . . . 1 . .
H H27A 0.464207 0.597994 0.991496 0.167 Uiso calc U . R 1 . .
H H27B 0.374928 0.543396 1.038724 0.167 Uiso calc U . R 1 . .
H H27C 0.33483 0.611975 0.97424 0.167 Uiso calc U . R 1 . .
C C28 0.22582(16) 0.57289(13) 0.68570(15) 0.0602(5) Uani d . . . 1 . .
H H28A 0.201266 0.542506 0.741169 0.072 Uiso calc U . R 1 . .
H H28B 0.23986 0.623879 0.709367 0.072 Uiso calc U . R 1 . .
C C29 0.13309(16) 0.57510(14) 0.61001(17) 0.0648(5) Uani d . . . 1 . .
C C30 -0.0573(2) 0.6088(3) 0.5850(3) 0.1256(15) Uani d . . . 1 . .
H H30A -0.038549 0.633658 0.524316 0.188 Uiso calc U . R 1 . .
H H30B -0.116172 0.636473 0.617651 0.188 Uiso calc U . R 1 . .
H H30C -0.082884 0.558236 0.571406 0.188 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C13 . 1.376(2) ?
O1 H1A . 0.93 ?
C1 C2 . 1.385(3) ?
C1 C9 . 1.388(3) ?
C1 H1 . 0.93 ?
O2 C24 . 1.191(3) ?
C2 C3 . 1.376(4) ?
C2 H2 . 0.93 ?
O3 C24 . 1.322(3) ?
O3 C25 . 1.446(3) ?
C3 C4 . 1.394(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(2) ?
C4 H4 . 0.93 ?
O4 C26 . 1.198(2) ?
O5 C26 . 1.318(2) ?
O5 C27 . 1.453(3) ?
C5 C9 . 1.391(2) ?
C5 C6 . 1.509(2) ?
C6 C10 . 1.515(2) ?
C6 C7 . 1.579(2) ?
C6 H6 . 0.98 ?
O6 C29 . 1.186(3) ?
C8 C9 . 1.509(2) ?
C8 C28 . 1.531(2) ?
C8 C7 . 1.559(2) ?
C8 H8 . 0.98 ?
C7 C24 . 1.530(2) ?
C7 C26 . 1.533(2) ?
O7 C29 . 1.317(3) ?
O7 C30 . 1.440(3) ?
C10 C15 . 1.388(2) ?
C10 C11 . 1.390(2) ?
C11 C12 . 1.390(3) ?
C11 H11 . 0.93 ?
C12 C13 . 1.400(3) ?
C12 C16 . 1.548(3) ?
C13 C14 . 1.406(3) ?
C14 C15 . 1.392(2) ?
C14 C20 . 1.539(2) ?
C15 H15 . 0.93 ?
C16 C17 . 1.524(3) ?
C16 C18 . 1.542(4) ?
C16 C19 . 1.542(4) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 C23 . 1.522(4) ?
C20 C21 . 1.529(3) ?
C20 C22 . 1.543(4) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 C29 . 1.504(3) ?
C28 H28A . 0.97 ?
C28 H28B . 0.97 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 O1 H1A . . 119.8 ?
C2 C1 C9 . . 118.98(18) ?
C2 C1 H1 . . 120.5 ?
C9 C1 H1 . . 120.5 ?
C3 C2 C1 . . 120.68(18) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C24 O3 C25 . . 117.04(19) ?
C2 C3 C4 . . 120.72(19) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 118.66(19) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
C26 O5 C27 . . 116.4(2) ?
C4 C5 C9 . . 120.69(16) ?
C4 C5 C6 . . 128.01(16) ?
C9 C5 C6 . . 111.17(14) ?
C5 C6 C10 . . 116.99(13) ?
C5 C6 C7 . . 102.03(12) ?
C10 C6 C7 . . 118.59(13) ?
C5 C6 H6 . . 106.1 ?
C10 C6 H6 . . 106.1 ?
C7 C6 H6 . . 106.1 ?
C9 C8 C28 . . 117.04(16) ?
C9 C8 C7 . . 103.00(13) ?
C28 C8 C7 . . 115.30(14) ?
C9 C8 H8 . . 107.0 ?
C28 C8 H8 . . 107.0 ?
C7 C8 H8 . . 107.0 ?
C24 C7 C26 . . 111.33(14) ?
C24 C7 C8 . . 110.09(14) ?
C26 C7 C8 . . 108.48(14) ?
C24 C7 C6 . . 112.06(14) ?
C26 C7 C6 . . 111.79(13) ?
C8 C7 C6 . . 102.71(12) ?
C29 O7 C30 . . 117.3(2) ?
C1 C9 C5 . . 120.24(17) ?
C1 C9 C8 . . 129.73(16) ?
C5 C9 C8 . . 109.96(14) ?
C15 C10 C11 . . 117.90(15) ?
C15 C10 C6 . . 123.16(14) ?
C11 C10 C6 . . 118.91(15) ?
C10 C11 C12 . . 122.64(16) ?
C10 C11 H11 . . 118.7 ?
C12 C11 H11 . . 118.7 ?
C11 C12 C13 . . 117.19(16) ?
C11 C12 C16 . . 120.49(17) ?
C13 C12 C16 . . 122.32(17) ?
O1 C13 C12 . . 119.27(16) ?
O1 C13 C14 . . 118.28(17) ?
C12 C13 C14 . . 122.45(16) ?
C15 C14 C13 . . 116.98(16) ?
C15 C14 C20 . . 121.01(16) ?
C13 C14 C20 . . 121.98(16) ?
C10 C15 C14 . . 122.67(15) ?
C10 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
C17 C16 C18 . . 106.7(2) ?
C17 C16 C19 . . 106.8(2) ?
C18 C16 C19 . . 112.2(2) ?
C17 C16 C12 . . 111.80(17) ?
C18 C16 C12 . . 109.5(2) ?
C19 C16 C12 . . 109.7(2) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C23 C20 C21 . . 105.8(2) ?
C23 C20 C14 . . 110.70(17) ?
C21 C20 C14 . . 113.19(17) ?
C23 C20 C22 . . 109.7(3) ?
C21 C20 C22 . . 108.71(19) ?
C14 C20 C22 . . 108.71(19) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O2 C24 O3 . . 123.49(19) ?
O2 C24 C7 . . 124.45(19) ?
O3 C24 C7 . . 111.99(15) ?
O3 C25 H25A . . 109.5 ?
O3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O4 C26 O5 . . 123.26(17) ?
O4 C26 C7 . . 123.94(16) ?
O5 C26 C7 . . 112.77(16) ?
O5 C27 H27A . . 109.5 ?
O5 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O5 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C8 . . 112.45(16) ?
C29 C28 H28A . . 109.1 ?
C8 C28 H28A . . 109.1 ?
C29 C28 H28B . . 109.1 ?
C8 C28 H28B . . 109.1 ?
H28A C28 H28B . . 107.8 ?
O6 C29 O7 . . 123.2(2) ?
O6 C29 C28 . . 126.20(19) ?
O7 C29 C28 . . 110.53(19) ?
O7 C30 H30A . . 109.5 ?
O7 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O7 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 C1 C2 C3 . . . . 0.6(3) ?
C1 C2 C3 C4 . . . . -1.7(3) ?
C2 C3 C4 C5 . . . . 0.9(3) ?
C3 C4 C5 C9 . . . . 0.9(3) ?
C3 C4 C5 C6 . . . . 176.49(17) ?
C4 C5 C6 C10 . . . . 33.6(2) ?
C9 C5 C6 C10 . . . . -150.53(14) ?
C4 C5 C6 C7 . . . . 164.70(16) ?
C9 C5 C6 C7 . . . . -19.41(16) ?
C9 C8 C7 C24 . . . . -151.27(14) ?
C28 C8 C7 C24 . . . . 80.03(19) ?
C9 C8 C7 C26 . . . . 86.69(15) ?
C28 C8 C7 C26 . . . . -42.0(2) ?
C9 C8 C7 C6 . . . . -31.77(15) ?
C28 C8 C7 C6 . . . . -160.47(15) ?
C5 C6 C7 C24 . . . . 149.10(13) ?
C10 C6 C7 C24 . . . . -80.77(18) ?
C5 C6 C7 C26 . . . . -85.12(15) ?
C10 C6 C7 C26 . . . . 45.0(2) ?
C5 C6 C7 C8 . . . . 30.98(15) ?
C10 C6 C7 C8 . . . . 161.12(14) ?
C2 C1 C9 C5 . . . . 1.3(3) ?
C2 C1 C9 C8 . . . . -175.47(17) ?
C4 C5 C9 C1 . . . . -2.0(2) ?
C6 C5 C9 C1 . . . . -178.29(15) ?
C4 C5 C9 C8 . . . . 175.29(15) ?
C6 C5 C9 C8 . . . . -0.95(18) ?
C28 C8 C9 C1 . . . . -34.1(3) ?
C7 C8 C9 C1 . . . . -161.76(17) ?
C28 C8 C9 C5 . . . . 148.84(15) ?
C7 C8 C9 C5 . . . . 21.23(17) ?
C5 C6 C10 C15 . . . . 48.8(2) ?
C7 C6 C10 C15 . . . . -74.1(2) ?
C5 C6 C10 C11 . . . . -129.15(17) ?
C7 C6 C10 C11 . . . . 107.90(18) ?
C15 C10 C11 C12 . . . . 2.9(3) ?
C6 C10 C11 C12 . . . . -179.04(17) ?
C10 C11 C12 C13 . . . . 0.7(3) ?
C10 C11 C12 C16 . . . . -179.0(2) ?
C11 C12 C13 O1 . . . . 175.3(2) ?
C16 C12 C13 O1 . . . . -5.0(3) ?
C11 C12 C13 C14 . . . . -3.8(3) ?
C16 C12 C13 C14 . . . . 175.9(2) ?
O1 C13 C14 C15 . . . . -176.09(19) ?
C12 C13 C14 C15 . . . . 3.1(3) ?
O1 C13 C14 C20 . . . . 1.7(3) ?
C12 C13 C14 C20 . . . . -179.11(19) ?
C11 C10 C15 C14 . . . . -3.7(3) ?
C6 C10 C15 C14 . . . . 178.33(16) ?
C13 C14 C15 C10 . . . . 0.8(3) ?
C20 C14 C15 C10 . . . . -177.03(17) ?
C11 C12 C16 C17 . . . . 3.0(3) ?
C13 C12 C16 C17 . . . . -176.7(2) ?
C11 C12 C16 C18 . . . . -115.1(2) ?
C13 C12 C16 C18 . . . . 65.3(3) ?
C11 C12 C16 C19 . . . . 121.3(2) ?
C13 C12 C16 C19 . . . . -58.3(3) ?
C15 C14 C20 C23 . . . . -11.0(3) ?
C13 C14 C20 C23 . . . . 171.3(3) ?
C15 C14 C20 C21 . . . . -129.5(2) ?
C13 C14 C20 C21 . . . . 52.7(3) ?
C15 C14 C20 C22 . . . . 109.6(2) ?
C13 C14 C20 C22 . . . . -68.2(3) ?
C25 O3 C24 O2 . . . . 0.4(3) ?
C25 O3 C24 C7 . . . . -176.6(2) ?
C26 C7 C24 O2 . . . . 100.7(2) ?
C8 C7 C24 O2 . . . . -19.7(3) ?
C6 C7 C24 O2 . . . . -133.3(2) ?
C26 C7 C24 O3 . . . . -82.37(19) ?
C8 C7 C24 O3 . . . . 157.29(16) ?
C6 C7 C24 O3 . . . . 43.7(2) ?
C27 O5 C26 O4 . . . . 0.3(4) ?
C27 O5 C26 C7 . . . . -177.6(3) ?
C24 C7 C26 O4 . . . . -174.69(18) ?
C8 C7 C26 O4 . . . . -53.4(2) ?
C6 C7 C26 O4 . . . . 59.1(2) ?
C24 C7 C26 O5 . . . . 3.1(2) ?
C8 C7 C26 O5 . . . . 124.40(17) ?
C6 C7 C26 O5 . . . . -123.06(17) ?
C9 C8 C28 C29 . . . . 81.5(2) ?
C7 C8 C28 C29 . . . . -157.18(18) ?
C30 O7 C29 O6 . . . . 4.4(5) ?
C30 O7 C29 C28 . . . . -177.2(3) ?
C8 C28 C29 O6 . . . . 0.3(4) ?
C8 C28 C29 O7 . . . . -178.1(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C30 H30C O6 3_566 0.96 2.49 3.399(5) 158.4 ?



####################################################################### 
# 
# 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_20180718B
_database_code_depnum_ccdc_archive 'CCDC 1856983'
loop_
_audit_author_name
_audit_author_address
'Zhenbo Yuan'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H38 N2 O6'
_chemical_formula_sum            'C31 H38 N2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         534.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.26770(10)
_cell_length_b                   10.93960(10)
_cell_length_c                   24.1210(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1170(10)
_cell_angle_gamma                90
_cell_volume                     2968.86(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      72.19
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144

_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_T_max  0.7536

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  "Bruker APEX-\/có CPAD"
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            39251
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         72.18
_diffrn_reflns_theta_full        72.18
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             5829
_reflns_number_gt                5101
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1430
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         5829
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+0.5950P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
N N 0.0311 0.0180 '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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.38426(13) 0.93343(13) 0.64648(5) 0.0733(4) Uani d . . . 1 . .
C C1 0.61544(14) 0.61913(14) 0.45298(6) 0.0536(3) Uani d . . . 1 . .
H H1 0.675359 0.561089 0.458037 0.064 Uiso calc U . R 1 . .
N N1 0.65423(13) 0.83248(14) 0.66171(6) 0.0638(4) Uani d . . . 1 . .
O O2 0.26962(9) 1.05992(10) 0.59493(4) 0.0569(3) Uani d . . . 1 . .
C C2 0.57894(17) 0.65784(16) 0.40030(7) 0.0631(4) Uani d . . . 1 . .
H H2 0.615045 0.626154 0.369651 0.076 Uiso calc U . R 1 . .
N N2 0.51396(15) 0.68666(14) 0.68872(5) 0.0659(4) Uani d . . . 1 . .
O O3 0.36040(11) 0.63188(11) 0.63029(5) 0.0648(3) Uani d . . . 1 . .
C C3 0.48941(18) 0.74307(16) 0.39277(6) 0.0644(4) Uani d . . . 1 . .
H H3 0.46591 0.768294 0.357025 0.077 Uiso calc U . R 1 . .
C C4 0.43391(15) 0.79172(15) 0.43763(6) 0.0542(4) Uani d . . . 1 . .
H H4 0.3728 0.848372 0.432314 0.065 Uiso calc U . R 1 . .
O O4 0.64822(9) 0.90864(10) 0.57480(5) 0.0569(3) Uani d . . . 1 . .
O O5 0.6516(2) 0.7656(2) 0.74986(7) 0.1346(8) Uani d . . . 1 . .
C C5 0.47155(11) 0.75401(12) 0.49082(5) 0.0428(3) Uani d . . . 1 . .
C C7 0.51661(11) 0.74333(12) 0.59001(5) 0.0407(3) Uani d . . . 1 . .
C C6 0.42338(11) 0.79269(13) 0.54541(5) 0.0415(3) Uani d . . . 1 . .
H H6 0.349994 0.74633 0.549612 0.05 Uiso calc U . R 1 . .
O O6 1.06475(11) 0.55779(17) 0.63245(6) 0.0894(5) Uani d . . . 1 . .
H H6A 1.108784 0.608753 0.619432 0.134 Uiso calc U . DR 1 . .
C C8 0.58428(11) 0.63562(12) 0.55893(5) 0.0414(3) Uani d . . . 1 . .
H H8 0.541476 0.559453 0.565505 0.05 Uiso calc U . R 1 . .
C C9 0.56122(11) 0.66830(12) 0.49834(5) 0.0423(3) Uani d . . . 1 . .
C C10 0.60898(12) 0.83700(13) 0.60738(6) 0.0463(3) Uani d . . . 1 . .
C C11 0.45403(14) 0.68547(13) 0.63743(6) 0.0500(3) Uani d . . . 1 . .
C C12 0.6095(2) 0.7616(2) 0.70276(7) 0.0772(6) Uani d . . . 1 . .
C C13 0.7568(2) 0.9115(3) 0.67670(11) 0.1029(8) Uani d . . . 1 . .
H H13A 0.816133 0.901273 0.649993 0.154 Uiso calc U . R 1 . .
H H13B 0.789539 0.889352 0.712885 0.154 Uiso calc U . R 1 . .
H H13C 0.731521 0.995254 0.676991 0.154 Uiso calc U . R 1 . .
C C14 0.4622(3) 0.6152(3) 0.73343(9) 0.1013(8) Uani d . . . 1 . .
H H14A 0.421769 0.545018 0.717748 0.152 Uiso calc U . R 1 . .
H H14B 0.40673 0.665212 0.752053 0.152 Uiso calc U . R 1 . .
H H14C 0.524368 0.589057 0.75953 0.152 Uiso calc U . R 1 . .
C C15 0.39043(12) 0.92804(13) 0.54746(6) 0.0474(3) Uani d . . . 1 . .
H H15A 0.459195 0.975913 0.538397 0.057 Uiso calc U . R 1 . .
H H15B 0.328114 0.943817 0.519024 0.057 Uiso calc U . R 1 . .
C C16 0.34922(12) 0.97134(13) 0.60186(6) 0.0473(3) Uani d . . . 1 . .
C C17 0.22305(18) 1.1101(2) 0.64450(8) 0.0768(5) Uani d . . . 1 . .
H H17A 0.169669 1.175965 0.634703 0.115 Uiso calc U . R 1 . .
H H17B 0.287352 1.140144 0.668464 0.115 Uiso calc U . R 1 . .
H H17C 0.181102 1.047586 0.663375 0.115 Uiso calc U . R 1 . .
C C18 0.71336(11) 0.61494(12) 0.57777(6) 0.0442(3) Uani d . . . 1 . .
C C19 0.74334(13) 0.53355(14) 0.62025(6) 0.0501(3) Uani d . . . 1 . .
H H19 0.683253 0.489857 0.636287 0.06 Uiso calc U . R 1 . .
C C20 0.86088(14) 0.51503(16) 0.63975(6) 0.0566(4) Uani d . . . 1 . .
C C21 0.94911(13) 0.57985(16) 0.61334(7) 0.0582(4) Uani d . . . 1 . .
C C22 0.92289(12) 0.66201(14) 0.56979(7) 0.0521(3) Uani d . . . 1 . .
C C23 0.80373(12) 0.67784(13) 0.55350(6) 0.0482(3) Uani d . . . 1 . .
H H23 0.783824 0.732928 0.525133 0.058 Uiso calc U . R 1 . .
C C24 0.89140(18) 0.4273(2) 0.68825(8) 0.0787(6) Uani d . . . 1 . .
C C25 0.9691(3) 0.3231(3) 0.66870(14) 0.1385(14) Uani d . . . 1 . .
H H25A 0.924443 0.274622 0.641756 0.208 Uiso calc U . R 1 . .
H H25B 0.993949 0.272899 0.699844 0.208 Uiso calc U . R 1 . .
H H25C 1.037737 0.356345 0.652228 0.208 Uiso calc U . R 1 . .
C C26 0.9572(2) 0.4977(3) 0.73613(9) 0.1162(11) Uani d . . . 1 . .
H H26A 1.033106 0.524502 0.724517 0.174 Uiso calc U . R 1 . .
H H26B 0.968562 0.444984 0.767788 0.174 Uiso calc U . R 1 . .
H H26C 0.910913 0.567387 0.74585 0.174 Uiso calc U . R 1 . .
C C27 0.7794(2) 0.3731(3) 0.71205(11) 0.1040(8) Uani d . . . 1 . .
H H27A 0.73776 0.324417 0.684186 0.156 Uiso calc U . R 1 . .
H H27B 0.72875 0.438106 0.723298 0.156 Uiso calc U . R 1 . .
H H27C 0.80162 0.322913 0.743569 0.156 Uiso calc U . R 1 . .
C C28 1.01921(14) 0.73422(17) 0.54055(8) 0.0655(4) Uani d . . . 1 . .
C C29 1.0847(2) 0.8204(2) 0.58230(13) 0.1041(9) Uani d . . . 1 . .
H H29A 1.142123 0.867655 0.563564 0.156 Uiso calc U . R 1 . .
H H29B 1.124358 0.77312 0.611249 0.156 Uiso calc U . R 1 . .
H H29C 1.028425 0.87434 0.598123 0.156 Uiso calc U . R 1 . .
C C30 1.10802(17) 0.6487(2) 0.51401(9) 0.0796(6) Uani d . . . 1 . .
H H30A 1.066342 0.596585 0.487484 0.119 Uiso calc U . R 1 . .
H H30B 1.14764 0.599502 0.542315 0.119 Uiso calc U . DR 1 . .
H H30C 1.16561 0.696381 0.495621 0.119 Uiso calc U . R 1 . .
C C31 0.96495(19) 0.8141(3) 0.49398(13) 0.1057(9) Uani d . . . 1 . .
H H31A 1.027148 0.855354 0.475755 0.159 Uiso calc U . R 1 . .
H H31B 0.913001 0.873363 0.509221 0.159 Uiso calc U . R 1 . .
H H31C 0.920536 0.763863 0.467635 0.159 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C16 . 1.2001(18) ?
C1 C2 . 1.381(2) ?
C1 C9 . 1.390(2) ?
C1 H1 . 0.93 ?
N1 C12 . 1.374(3) ?
N1 C10 . 1.3810(19) ?
N1 C13 . 1.472(3) ?
O2 C16 . 1.3248(18) ?
O2 C17 . 1.440(2) ?
C2 C3 . 1.378(3) ?
C2 H2 . 0.93 ?
N2 C11 . 1.377(2) ?
N2 C12 . 1.381(3) ?
N2 C14 . 1.477(3) ?
O3 C11 . 1.2111(19) ?
C3 C4 . 1.385(2) ?
C3 H3 . 0.93 ?
C4 C5 . 1.3919(19) ?
C4 H4 . 0.93 ?
O4 C10 . 1.2104(18) ?
O5 C12 . 1.208(2) ?
C5 C9 . 1.383(2) ?
C5 C6 . 1.5116(19) ?
C7 C10 . 1.5038(19) ?
C7 C11 . 1.5145(19) ?
C7 C6 . 1.5586(17) ?
C7 C8 . 1.6106(18) ?
C6 C15 . 1.528(2) ?
C6 H6 . 0.98 ?
O6 C21 . 1.3796(18) ?
O6 H6A . 0.82 ?
C8 C9 . 1.5131(18) ?
C8 C18 . 1.5170(18) ?
C8 H8 . 0.98 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 C16 . 1.493(2) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C18 C23 . 1.385(2) ?
C18 C19 . 1.385(2) ?
C19 C20 . 1.396(2) ?
C19 H19 . 0.93 ?
C20 C21 . 1.402(3) ?
C20 C24 . 1.537(2) ?
C21 C22 . 1.402(2) ?
C22 C23 . 1.389(2) ?
C22 C28 . 1.544(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.528(3) ?
C24 C27 . 1.534(3) ?
C24 C26 . 1.544(4) ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 C31 . 1.525(3) ?
C28 C30 . 1.535(3) ?
C28 C29 . 1.539(3) ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
C31 H31A . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C9 . . 118.95(16) ?
C2 C1 H1 . . 120.5 ?
C9 C1 H1 . . 120.5 ?
C12 N1 C10 . . 124.96(15) ?
C12 N1 C13 . . 117.88(17) ?
C10 N1 C13 . . 117.15(17) ?
C16 O2 C17 . . 116.66(13) ?
C3 C2 C1 . . 120.53(15) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C11 N2 C12 . . 124.31(15) ?
C11 N2 C14 . . 117.20(18) ?
C12 N2 C14 . . 117.95(17) ?
C2 C3 C4 . . 121.02(15) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C3 C4 C5 . . 118.57(16) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
C9 C5 C4 . . 120.37(13) ?
C9 C5 C6 . . 111.71(11) ?
C4 C5 C6 . . 127.89(13) ?
C10 C7 C11 . . 114.70(12) ?
C10 C7 C6 . . 112.74(11) ?
C11 C7 C6 . . 110.00(11) ?
C10 C7 C8 . . 106.87(10) ?
C11 C7 C8 . . 107.30(10) ?
C6 C7 C8 . . 104.51(10) ?
C5 C6 C15 . . 113.50(11) ?
C5 C6 C7 . . 104.11(10) ?
C15 C6 C7 . . 117.98(11) ?
C5 C6 H6 . . 106.9 ?
C15 C6 H6 . . 106.9 ?
C7 C6 H6 . . 106.9 ?
C21 O6 H6A . . 109.5 ?
C9 C8 C18 . . 115.86(11) ?
C9 C8 C7 . . 102.47(10) ?
C18 C8 C7 . . 116.11(10) ?
C9 C8 H8 . . 107.3 ?
C18 C8 H8 . . 107.3 ?
C7 C8 H8 . . 107.3 ?
C5 C9 C1 . . 120.55(13) ?
C5 C9 C8 . . 111.88(11) ?
C1 C9 C8 . . 127.52(13) ?
O4 C10 N1 . . 120.68(13) ?
O4 C10 C7 . . 122.13(12) ?
N1 C10 C7 . . 117.02(13) ?
O3 C11 N2 . . 120.87(14) ?
O3 C11 C7 . . 122.20(13) ?
N2 C11 C7 . . 116.68(14) ?
O5 C12 N1 . . 121.1(2) ?
O5 C12 N2 . . 120.8(2) ?
N1 C12 N2 . . 118.01(14) ?
N1 C13 H13A . . 109.5 ?
N1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N2 C14 H14A . . 109.5 ?
N2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C6 . . 115.07(12) ?
C16 C15 H15A . . 108.5 ?
C6 C15 H15A . . 108.5 ?
C16 C15 H15B . . 108.5 ?
C6 C15 H15B . . 108.5 ?
H15A C15 H15B . . 107.5 ?
O1 C16 O2 . . 123.60(14) ?
O1 C16 C15 . . 125.16(13) ?
O2 C16 C15 . . 111.23(12) ?
O2 C17 H17A . . 109.5 ?
O2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 118.47(13) ?
C23 C18 C8 . . 120.94(12) ?
C19 C18 C8 . . 120.58(12) ?
C18 C19 C20 . . 122.09(14) ?
C18 C19 H19 . . 119.0 ?
C20 C19 H19 . . 119.0 ?
C19 C20 C21 . . 117.17(14) ?
C19 C20 C24 . . 121.05(16) ?
C21 C20 C24 . . 121.77(15) ?
O6 C21 C22 . . 121.28(16) ?
O6 C21 C20 . . 116.10(15) ?
C22 C21 C20 . . 122.61(14) ?
C23 C22 C21 . . 116.94(14) ?
C23 C22 C28 . . 119.98(15) ?
C21 C22 C28 . . 123.08(14) ?
C18 C23 C22 . . 122.68(14) ?
C18 C23 H23 . . 118.7 ?
C22 C23 H23 . . 118.7 ?
C25 C24 C27 . . 108.9(2) ?
C25 C24 C20 . . 109.83(17) ?
C27 C24 C20 . . 111.81(16) ?
C25 C24 C26 . . 110.1(2) ?
C27 C24 C26 . . 106.52(19) ?
C20 C24 C26 . . 109.7(2) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C31 C28 C30 . . 106.65(19) ?
C31 C28 C29 . . 106.8(2) ?
C30 C28 C29 . . 110.27(16) ?
C31 C28 C22 . . 111.48(14) ?
C30 C28 C22 . . 111.65(15) ?
C29 C28 C22 . . 109.79(17) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 C1 C2 C3 . . . . -0.6(2) ?
C1 C2 C3 C4 . . . . -0.1(3) ?
C2 C3 C4 C5 . . . . 0.9(2) ?
C3 C4 C5 C9 . . . . -1.0(2) ?
C3 C4 C5 C6 . . . . -178.96(14) ?
C9 C5 C6 C15 . . . . 143.21(12) ?
C4 C5 C6 C15 . . . . -38.71(18) ?
C9 C5 C6 C7 . . . . 13.65(14) ?
C4 C5 C6 C7 . . . . -168.27(13) ?
C10 C7 C6 C5 . . . . 94.07(13) ?
C11 C7 C6 C5 . . . . -136.53(11) ?
C8 C7 C6 C5 . . . . -21.63(12) ?
C10 C7 C6 C15 . . . . -32.75(16) ?
C11 C7 C6 C15 . . . . 96.65(13) ?
C8 C7 C6 C15 . . . . -148.44(11) ?
C10 C7 C8 C9 . . . . -97.72(11) ?
C11 C7 C8 C9 . . . . 138.79(11) ?
C6 C7 C8 C9 . . . . 22.00(12) ?
C10 C7 C8 C18 . . . . 29.57(15) ?
C11 C7 C8 C18 . . . . -93.92(13) ?
C6 C7 C8 C18 . . . . 149.29(11) ?
C4 C5 C9 C1 . . . . 0.4(2) ?
C6 C5 C9 C1 . . . . 178.62(12) ?
C4 C5 C9 C8 . . . . -177.18(12) ?
C6 C5 C9 C8 . . . . 1.07(15) ?
C2 C1 C9 C5 . . . . 0.4(2) ?
C2 C1 C9 C8 . . . . 177.57(13) ?
C18 C8 C9 C5 . . . . -142.16(12) ?
C7 C8 C9 C5 . . . . -14.71(13) ?
C18 C8 C9 C1 . . . . 40.50(19) ?
C7 C8 C9 C1 . . . . 167.95(13) ?
C12 N1 C10 O4 . . . . 174.50(16) ?
C13 N1 C10 O4 . . . . -4.3(2) ?
C12 N1 C10 C7 . . . . -10.0(2) ?
C13 N1 C10 C7 . . . . 171.13(16) ?
C11 C7 C10 O4 . . . . -164.17(13) ?
C6 C7 C10 O4 . . . . -37.23(18) ?
C8 C7 C10 O4 . . . . 77.04(15) ?
C11 C7 C10 N1 . . . . 20.43(18) ?
C6 C7 C10 N1 . . . . 147.37(12) ?
C8 C7 C10 N1 . . . . -98.36(14) ?
C12 N2 C11 O3 . . . . -168.50(17) ?
C14 N2 C11 O3 . . . . 2.9(2) ?
C12 N2 C11 C7 . . . . 17.2(2) ?
C14 N2 C11 C7 . . . . -171.36(16) ?
C10 C7 C11 O3 . . . . 162.00(14) ?
C6 C7 C11 O3 . . . . 33.67(18) ?
C8 C7 C11 O3 . . . . -79.45(16) ?
C10 C7 C11 N2 . . . . -23.83(18) ?
C6 C7 C11 N2 . . . . -152.16(13) ?
C8 C7 C11 N2 . . . . 94.72(14) ?
C10 N1 C12 O5 . . . . -177.5(2) ?
C13 N1 C12 O5 . . . . 1.3(3) ?
C10 N1 C12 N2 . . . . 1.7(3) ?
C13 N1 C12 N2 . . . . -179.46(19) ?
C11 N2 C12 O5 . . . . 173.6(2) ?
C14 N2 C12 O5 . . . . 2.2(3) ?
C11 N2 C12 N1 . . . . -5.6(3) ?
C14 N2 C12 N1 . . . . -176.98(19) ?
C5 C6 C15 C16 . . . . -176.57(11) ?
C7 C6 C15 C16 . . . . -54.42(16) ?
C17 O2 C16 O1 . . . . -1.0(2) ?
C17 O2 C16 C15 . . . . -179.76(14) ?
C6 C15 C16 O1 . . . . 33.4(2) ?
C6 C15 C16 O2 . . . . -147.91(12) ?
C9 C8 C18 C23 . . . . 31.46(18) ?
C7 C8 C18 C23 . . . . -88.85(16) ?
C9 C8 C18 C19 . . . . -149.35(13) ?
C7 C8 C18 C19 . . . . 90.34(15) ?
C23 C18 C19 C20 . . . . 1.2(2) ?
C8 C18 C19 C20 . . . . -178.04(13) ?
C18 C19 C20 C21 . . . . -1.9(2) ?
C18 C19 C20 C24 . . . . 177.95(16) ?
C19 C20 C21 O6 . . . . -178.48(15) ?
C24 C20 C21 O6 . . . . 1.7(2) ?
C19 C20 C21 C22 . . . . 1.2(2) ?
C24 C20 C21 C22 . . . . -178.71(17) ?
O6 C21 C22 C23 . . . . 179.92(15) ?
C20 C21 C22 C23 . . . . 0.3(2) ?
O6 C21 C22 C28 . . . . -0.6(3) ?
C20 C21 C22 C28 . . . . 179.77(15) ?
C19 C18 C23 C22 . . . . 0.4(2) ?
C8 C18 C23 C22 . . . . 179.62(13) ?
C21 C22 C23 C18 . . . . -1.1(2) ?
C28 C22 C23 C18 . . . . 179.40(14) ?
C19 C20 C24 C25 . . . . 118.0(2) ?
C21 C20 C24 C25 . . . . -62.1(3) ?
C19 C20 C24 C27 . . . . -3.0(3) ?
C21 C20 C24 C27 . . . . 176.9(2) ?
C19 C20 C24 C26 . . . . -120.9(2) ?
C21 C20 C24 C26 . . . . 58.9(2) ?
C23 C22 C28 C31 . . . . -1.9(3) ?
C21 C22 C28 C31 . . . . 178.66(19) ?
C23 C22 C28 C30 . . . . -121.07(17) ?
C21 C22 C28 C30 . . . . 59.5(2) ?
C23 C22 C28 C29 . . . . 116.31(19) ?
C21 C22 C28 C29 . . . . -63.1(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15A O4 . 0.97 2.38 2.9511(18) 117.4 ?
C17 H17B O5 2_656 0.96 2.47 3.315(3) 147.1 ?



