# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2cnc8p
_database_code_depnum_ccdc_archive 'CCDC 2194312'
loop_
_audit_author_name
_audit_author_address
KANAGASABAI
;IIT MADRAS
India
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C31 H32 O4'

_chemical_formula_sum            'C31 H32 O4'
_chemical_formula_weight         468.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   12.880(4)
_cell_length_b                   18.325(7)
_cell_length_c                   21.134(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4988(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS(BRUKER 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103399
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4373
_reflns_number_gt                3322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_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)+(0.0620P)²+2.7664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4373
_refine_ls_number_parameters     422
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.129
_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
C1 C 0.6277(2) 0.35008(17) 0.53645(14) 0.0711(8) Uani 1 1 d . . . . .
H1 H 0.641096 0.320915 0.571527 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7065(3) 0.39252(19) 0.51153(19) 0.0882(10) Uani 1 1 d . . . . .
H2 H 0.772341 0.391918 0.529651 0.106 Uiso 1 1 calc R U . . .
C3 C 0.6866(3) 0.43551(19) 0.4598(2) 0.0914(11) Uani 1 1 d . . . . .
H3 H 0.739048 0.464742 0.443283 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5891(2) 0.43592(16) 0.43176(17) 0.0824(10) Uani 1 1 d . . . . .
H4 H 0.577091 0.464794 0.396314 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5090(2) 0.39335(14) 0.45639(13) 0.0605(7) Uani 1 1 d . . . . .
C6 C 0.5283(2) 0.35018(13) 0.50991(12) 0.0561(6) Uani 1 1 d . . . . .
C7 C 0.4438(2) 0.30545(13) 0.53483(11) 0.0548(6) Uani 1 1 d . . . . .
H7 H 0.458845 0.269191 0.564213 0.066 Uiso 1 1 calc R U . . .
C8 C 0.34599(19) 0.31513(13) 0.51668(11) 0.0513(6) Uani 1 1 d . . . . .
H8 H 0.294872 0.283536 0.531352 0.062 Uiso 1 1 calc R U . . .
C9 C 0.31651(18) 0.37658(13) 0.47264(11) 0.0485(6) Uani 1 1 d . . . . .
C10 C 0.4045(2) 0.38761(15) 0.42437(13) 0.0615(7) Uani 1 1 d . . . . .
C11 C 0.21130(19) 0.36683(12) 0.44085(11) 0.0481(5) Uani 1 1 d . . . . .
C12 C 0.1735(2) 0.43492(13) 0.40231(12) 0.0552(6) Uani 1 1 d . . . . .
C13 C 0.0912(2) 0.40885(13) 0.35692(12) 0.0579(6) Uani 1 1 d . . . . .
C14 C 0.0881(3) 0.39616(16) 0.29271(13) 0.0752(9) Uani 1 1 d . . . . .
H14 H 0.145381 0.405768 0.267253 0.090 Uiso 1 1 calc R U . . .
C15 C -0.0027(4) 0.36872(17) 0.26724(16) 0.0892(11) Uani 1 1 d . . . . .
H15 H -0.006760 0.360678 0.223856 0.107 Uiso 1 1 calc R U . . .
C16 C -0.0873(3) 0.35301(16) 0.30473(17) 0.0856(10) Uani 1 1 d . . . . .
H16 H -0.147264 0.334254 0.286333 0.103 Uiso 1 1 calc R U . . .
C17 C -0.0844(2) 0.36495(14) 0.37031(14) 0.0704(8) Uani 1 1 d . . . . .
H17 H -0.140823 0.353788 0.395963 0.084 Uiso 1 1 calc R U . . .
C18 C 0.0056(2) 0.39386(12) 0.39515(12) 0.0555(6) Uani 1 1 d . . . . .
C19 C 0.0400(2) 0.41440(13) 0.46124(12) 0.0523(6) Uani 1 1 d . . . . .
C20 C 0.11589(18) 0.35606(13) 0.48501(10) 0.0467(5) Uani 1 1 d . . . . .
C21 C 0.08320(18) 0.34380(13) 0.59523(11) 0.0517(6) Uani 1 1 d . . . . .
O1 O 0.40419(15) 0.33020(12) 0.37764(8) 0.0759(6) Uani 1 1 d . . . . .
H1A H 0.461233 0.310356 0.376924 0.114 Uiso 1 1 calc R U . . .
O2 O 0.11134(13) 0.47389(9) 0.44848(8) 0.0568(4) Uani 1 1 d . . . . .
O3 O 0.14410(12) 0.37249(9) 0.55022(7) 0.0494(4) Uani 1 1 d . . . . .
O4 O 0.00538(16) 0.31009(13) 0.58238(9) 0.0876(7) Uani 1 1 d . . . . .
C22 C 0.12208(16) 0.35956(12) 0.66159(10) 0.0441(5) Uani 1 1 d D U . . .
C23 C 0.1312(4) 0.4415(2) 0.67315(17) 0.0660(11) Uani 0.721(4) 1 d D U P A 1
H23A H 0.064254 0.464536 0.666705 0.079 Uiso 0.721(4) 1 calc R U P A 1
H23B H 0.180091 0.462538 0.643399 0.079 Uiso 0.721(4) 1 calc R U P A 1
C24 C 0.1687(5) 0.4553(4) 0.7415(3) 0.0742(17) Uani 0.721(4) 1 d D U P A 1
H24 H 0.173856 0.507947 0.749209 0.089 Uiso 0.721(4) 1 calc R U P A 1
C25 C 0.2742(7) 0.4205(4) 0.7487(3) 0.0729(17) Uani 0.721(4) 1 d D U P A 1
H25A H 0.300438 0.429841 0.790954 0.087 Uiso 0.721(4) 1 calc R U P A 1
H25B H 0.322020 0.442254 0.718668 0.087 Uiso 0.721(4) 1 calc R U P A 1
C26 C 0.2693(3) 0.3384(2) 0.7376(2) 0.0647(11) Uani 0.721(4) 1 d D U P A 1
H26 H 0.338407 0.316810 0.742846 0.078 Uiso 0.721(4) 1 calc R U P A 1
C27 C 0.1943(5) 0.3053(3) 0.7845(2) 0.0787(14) Uani 0.721(4) 1 d D U P A 1
H27A H 0.189902 0.253078 0.777464 0.094 Uiso 0.721(4) 1 calc R U P A 1
H27B H 0.219718 0.313255 0.827118 0.094 Uiso 0.721(4) 1 calc R U P A 1
C28 C 0.0878(5) 0.3387(4) 0.7778(2) 0.0743(16) Uani 0.721(4) 1 d D U P A 1
H28 H 0.039957 0.316710 0.808384 0.089 Uiso 0.721(4) 1 calc R U P A 1
C29 C 0.0955(4) 0.4211(4) 0.7891(2) 0.0811(15) Uani 0.721(4) 1 d D U P A 1
H29A H 0.027295 0.443062 0.785180 0.097 Uiso 0.721(4) 1 calc R U P A 1
H29B H 0.120764 0.430251 0.831623 0.097 Uiso 0.721(4) 1 calc R U P A 1
C30 C 0.0469(4) 0.3272(3) 0.70981(17) 0.0713(12) Uani 0.721(4) 1 d D U P A 1
H30A H 0.038372 0.275476 0.701770 0.086 Uiso 0.721(4) 1 calc R U P A 1
H30B H -0.020462 0.350414 0.705439 0.086 Uiso 0.721(4) 1 calc R U P A 1
C31 C 0.2295(3) 0.3250(2) 0.66975(17) 0.0630(10) Uani 0.721(4) 1 d D U P A 1
H31A H 0.277511 0.346002 0.639468 0.076 Uiso 0.721(4) 1 calc R U P A 1
H31B H 0.225273 0.272907 0.661780 0.076 Uiso 0.721(4) 1 calc R U P A 1
C23' C 0.0455(9) 0.4175(7) 0.6861(5) 0.076(3) Uani 0.279(4) 1 d D U P A 2
H23C H -0.024057 0.397214 0.687198 0.092 Uiso 0.279(4) 1 calc R U P A 2
H23D H 0.045105 0.459023 0.657632 0.092 Uiso 0.279(4) 1 calc R U P A 2
C24' C 0.1912(13) 0.4636(13) 0.7552(11) 0.087(4) Uani 0.279(4) 1 d D U P A 2
H24A H 0.201317 0.505849 0.728266 0.105 Uiso 0.279(4) 1 calc R U P A 2
H24B H 0.208618 0.477981 0.798049 0.105 Uiso 0.279(4) 1 calc R U P A 2
C25' C 0.267(2) 0.4046(10) 0.7345(7) 0.075(4) Uani 0.279(4) 1 d D U P A 2
H25' H 0.339065 0.421434 0.736433 0.090 Uiso 0.279(4) 1 calc R U P A 2
C26' C 0.2484(11) 0.3396(8) 0.7768(8) 0.081(3) Uani 0.279(4) 1 d D U P A 2
H26A H 0.267874 0.351823 0.819859 0.097 Uiso 0.279(4) 1 calc R U P A 2
H26B H 0.291822 0.299350 0.763012 0.097 Uiso 0.279(4) 1 calc R U P A 2
C27' C 0.1328(13) 0.3156(9) 0.7754(7) 0.074(3) Uani 0.279(4) 1 d D U P A 2
H27' H 0.121816 0.273730 0.803497 0.089 Uiso 0.279(4) 1 calc R U P A 2
C28' C 0.0607(13) 0.3754(10) 0.7917(8) 0.086(4) Uani 0.279(4) 1 d D U P A 2
H28A H 0.069096 0.387241 0.836177 0.103 Uiso 0.279(4) 1 calc R U P A 2
H28B H -0.009994 0.358538 0.785663 0.103 Uiso 0.279(4) 1 calc R U P A 2
C29' C 0.0770(10) 0.4429(7) 0.7534(6) 0.083(3) Uani 0.279(4) 1 d D U P A 2
H29' H 0.032883 0.483020 0.768247 0.100 Uiso 0.279(4) 1 calc R U P A 2
C30' C 0.1118(12) 0.2935(7) 0.7053(5) 0.085(3) Uani 0.279(4) 1 d D U P A 2
H30C H 0.161015 0.256158 0.692565 0.102 Uiso 0.279(4) 1 calc R U P A 2
H30D H 0.042489 0.273243 0.701669 0.102 Uiso 0.279(4) 1 calc R U P A 2
C31' C 0.2308(8) 0.3924(7) 0.6667(4) 0.074(3) Uani 0.279(4) 1 d D U P A 2
H31C H 0.279634 0.360251 0.645663 0.089 Uiso 0.279(4) 1 calc R U P A 2
H31D H 0.231698 0.438789 0.644519 0.089 Uiso 0.279(4) 1 calc R U P A 2
H9A H 0.3128(19) 0.4218(13) 0.4980(12) 0.058(7) Uiso 1 1 d . . . . .
H10A H 0.392(2) 0.4329(15) 0.4018(13) 0.069(8) Uiso 1 1 d . . . . .
H11A H 0.2145(16) 0.3253(12) 0.4138(11) 0.046(6) Uiso 1 1 d . . . . .
H12A H 0.2287(19) 0.4658(13) 0.3850(12) 0.060(7) Uiso 1 1 d . . . . .
H19A H -0.011(2) 0.4288(14) 0.4895(13) 0.064(8) Uiso 1 1 d . . . . .
H20A H 0.0884(16) 0.3079(12) 0.4851(10) 0.039(5) Uiso 1 1 d . . . . .


_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 C2 1.383(4) . ?
C1 C6 1.398(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(4) . ?
C5 C10 1.510(4) . ?
C6 C7 1.461(3) . ?
C7 C8 1.328(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.509(3) . ?
C8 H8 0.9300 . ?
C9 C11 1.523(3) . ?
C9 C10 1.539(3) . ?
C9 H9A 0.99(2) . ?
C10 O1 1.443(3) . ?
C10 H10A 0.97(3) . ?
C11 C20 1.556(3) . ?
C11 C12 1.568(3) . ?
C11 H11A 0.95(2) . ?
C12 O2 1.450(3) . ?
C12 C13 1.507(4) . ?
C12 H12A 0.98(3) . ?
C13 C14 1.377(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.513(3) . ?
C19 O2 1.451(3) . ?
C19 C20 1.533(3) . ?
C19 H19A 0.93(3) . ?
C20 O3 1.457(3) . ?
C20 H20A 0.95(2) . ?
C21 O4 1.208(3) . ?
C21 O3 1.340(3) . ?
C21 C22 1.517(3) . ?
O1 H1A 0.8200 . ?
C22 C23 1.525(4) . ?
C22 C30 1.526(4) . ?
C22 C31' 1.528(9) . ?
C22 C30' 1.529(11) . ?
C22 C31 1.532(4) . ?
C22 C23' 1.540(10) . ?
C23 C24 1.544(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.509(9) . ?
C24 C29 1.514(9) . ?
C24 H24 0.9800 . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.512(7) . ?
C26 C31 1.542(5) . ?
C26 H26 0.9800 . ?
C27 C28 1.508(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.533(8) . ?
C28 C30 1.545(6) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23' C29' 1.551(13) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24' C25' 1.518(18) . ?
C24' C29' 1.520(16) . ?
C24' H24A 0.9700 . ?
C24' H24B 0.9700 . ?
C25' C26' 1.509(17) . ?
C25' C31' 1.524(15) . ?
C25' H25' 0.9800 . ?
C26' C27' 1.553(15) . ?
C26' H26A 0.9700 . ?
C26' H26B 0.9700 . ?
C27' C28' 1.477(15) . ?
C27' C30' 1.559(15) . ?
C27' H27' 0.9800 . ?
C28' C29' 1.494(16) . ?
C28' H28A 0.9700 . ?
C28' H28B 0.9700 . ?
C29' H29' 0.9800 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?

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
C2 C1 C6 121.3(3) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C10 122.1(3) . . ?
C6 C5 C10 118.7(2) . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 118.4(2) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C11 114.1(2) . . ?
C8 C9 C10 108.76(19) . . ?
C11 C9 C10 112.2(2) . . ?
C8 C9 H9A 107.7(14) . . ?
C11 C9 H9A 107.1(14) . . ?
C10 C9 H9A 106.6(14) . . ?
O1 C10 C5 111.1(2) . . ?
O1 C10 C9 110.8(2) . . ?
C5 C10 C9 111.6(2) . . ?
O1 C10 H10A 106.6(16) . . ?
C5 C10 H10A 107.8(16) . . ?
C9 C10 H10A 108.6(16) . . ?
C9 C11 C20 116.94(18) . . ?
C9 C11 C12 114.3(2) . . ?
C20 C11 C12 99.63(19) . . ?
C9 C11 H11A 108.6(13) . . ?
C20 C11 H11A 107.0(13) . . ?
C12 C11 H11A 109.8(13) . . ?
O2 C12 C13 101.3(2) . . ?
O2 C12 C11 102.34(18) . . ?
C13 C12 C11 107.3(2) . . ?
O2 C12 H12A 111.6(14) . . ?
C13 C12 H12A 117.2(14) . . ?
C11 C12 H12A 115.3(15) . . ?
C14 C13 C18 121.0(3) . . ?
C14 C13 C12 134.5(3) . . ?
C18 C13 C12 104.5(2) . . ?
C13 C14 C15 118.0(3) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 C19 133.9(3) . . ?
C13 C18 C19 104.7(2) . . ?
O2 C19 C18 101.59(19) . . ?
O2 C19 C20 100.43(19) . . ?
C18 C19 C20 108.41(19) . . ?
O2 C19 H19A 110.8(16) . . ?
C18 C19 H19A 117.2(17) . . ?
C20 C19 H19A 116.1(17) . . ?
O3 C20 C19 108.96(18) . . ?
O3 C20 C11 110.14(18) . . ?
C19 C20 C11 102.63(19) . . ?
O3 C20 H20A 106.5(13) . . ?
C19 C20 H20A 114.2(13) . . ?
C11 C20 H20A 114.3(13) . . ?
O4 C21 O3 121.8(2) . . ?
O4 C21 C22 125.4(2) . . ?
O3 C21 C22 112.84(18) . . ?
C10 O1 H1A 109.5 . . ?
C12 O2 C19 96.01(17) . . ?
C21 O3 C20 116.38(17) . . ?
C21 C22 C23 111.2(2) . . ?
C21 C22 C30 109.5(2) . . ?
C23 C22 C30 108.9(3) . . ?
C21 C22 C31' 116.3(4) . . ?
C21 C22 C30' 112.3(5) . . ?
C31' C22 C30' 110.4(7) . . ?
C21 C22 C31 108.9(2) . . ?
C23 C22 C31 108.7(3) . . ?
C30 C22 C31 109.7(3) . . ?
C21 C22 C23' 103.4(4) . . ?
C31' C22 C23' 107.0(7) . . ?
C30' C22 C23' 106.7(8) . . ?
C22 C23 C24 109.6(4) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C29 108.6(6) . . ?
C25 C24 C23 107.8(5) . . ?
C29 C24 C23 111.0(5) . . ?
C25 C24 H24 109.8 . . ?
C29 C24 H24 109.8 . . ?
C23 C24 H24 109.8 . . ?
C24 C25 C26 111.4(6) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 108.7(5) . . ?
C27 C26 C31 109.4(4) . . ?
C25 C26 C31 108.4(4) . . ?
C27 C26 H26 110.1 . . ?
C25 C26 H26 110.1 . . ?
C31 C26 H26 110.1 . . ?
C28 C27 C26 110.9(4) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.0(4) . . ?
C27 C28 C30 110.0(5) . . ?
C29 C28 C30 107.5(5) . . ?
C27 C28 H28 110.1 . . ?
C29 C28 H28 110.1 . . ?
C30 C28 H28 110.1 . . ?
C24 C29 C28 110.2(4) . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C22 C30 C28 110.6(3) . . ?
C22 C30 H30A 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C22 C31 C26 109.8(3) . . ?
C22 C31 H31A 109.7 . . ?
C26 C31 H31A 109.7 . . ?
C22 C31 H31B 109.7 . . ?
C26 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C22 C23' C29' 110.4(7) . . ?
C22 C23' H23C 109.6 . . ?
C29' C23' H23C 109.6 . . ?
C22 C23' H23D 109.6 . . ?
C29' C23' H23D 109.6 . . ?
H23C C23' H23D 108.1 . . ?
C25' C24' C29' 115.9(18) . . ?
C25' C24' H24A 108.3 . . ?
C29' C24' H24A 108.3 . . ?
C25' C24' H24B 108.3 . . ?
C29' C24' H24B 108.3 . . ?
H24A C24' H24B 107.4 . . ?
C26' C25' C24' 106.9(19) . . ?
C26' C25' C31' 113.1(14) . . ?
C24' C25' C31' 100.3(15) . . ?
C26' C25' H25' 111.9 . . ?
C24' C25' H25' 111.9 . . ?
C31' C25' H25' 111.9 . . ?
C25' C26' C27' 111.3(13) . . ?
C25' C26' H26A 109.4 . . ?
C27' C26' H26A 109.4 . . ?
C25' C26' H26B 109.4 . . ?
C27' C26' H26B 109.4 . . ?
H26A C26' H26B 108.0 . . ?
C28' C27' C26' 112.8(13) . . ?
C28' C27' C30' 107.8(14) . . ?
C26' C27' C30' 104.9(12) . . ?
C28' C27' H27' 110.4 . . ?
C26' C27' H27' 110.4 . . ?
C30' C27' H27' 110.4 . . ?
C27' C28' C29' 113.6(14) . . ?
C27' C28' H28A 108.9 . . ?
C29' C28' H28A 108.9 . . ?
C27' C28' H28B 108.9 . . ?
C29' C28' H28B 108.9 . . ?
H28A C28' H28B 107.7 . . ?
C28' C29' C24' 109.2(15) . . ?
C28' C29' C23' 102.2(11) . . ?
C24' C29' C23' 110.5(12) . . ?
C28' C29' H29' 111.5 . . ?
C24' C29' H29' 111.5 . . ?
C23' C29' H29' 111.5 . . ?
C22 C30' C27' 110.7(9) . . ?
C22 C30' H30C 109.5 . . ?
C27' C30' H30C 109.5 . . ?
C22 C30' H30D 109.5 . . ?
C27' C30' H30D 109.5 . . ?
H30C C30' H30D 108.1 . . ?
C25' C31' C22 113.8(11) . . ?
C25' C31' H31C 108.8 . . ?
C22 C31' H31C 108.8 . . ?
C25' C31' H31D 108.8 . . ?
C22 C31' H31D 108.8 . . ?
H31C C31' H31D 107.7 . . ?

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
C6 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C10 -175.0(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C10 C5 C6 C1 174.2(2) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C10 C5 C6 C7 -4.2(3) . . . . ?
C1 C6 C7 C8 168.1(2) . . . . ?
C5 C6 C7 C8 -13.5(4) . . . . ?
C6 C7 C8 C9 -4.3(4) . . . . ?
C7 C8 C9 C11 162.2(2) . . . . ?
C7 C8 C9 C10 36.1(3) . . . . ?
C4 C5 C10 O1 87.4(3) . . . . ?
C6 C5 C10 O1 -87.8(3) . . . . ?
C4 C5 C10 C9 -148.4(2) . . . . ?
C6 C5 C10 C9 36.5(3) . . . . ?
C8 C9 C10 O1 74.6(3) . . . . ?
C11 C9 C10 O1 -52.6(3) . . . . ?
C8 C9 C10 C5 -49.9(3) . . . . ?
C11 C9 C10 C5 -177.1(2) . . . . ?
C8 C9 C11 C20 56.4(3) . . . . ?
C10 C9 C11 C20 -179.3(2) . . . . ?
C8 C9 C11 C12 172.21(19) . . . . ?
C10 C9 C11 C12 -63.5(3) . . . . ?
C9 C11 C12 O2 -93.1(2) . . . . ?
C20 C11 C12 O2 32.4(2) . . . . ?
C9 C11 C12 C13 160.7(2) . . . . ?
C20 C11 C12 C13 -73.7(2) . . . . ?
O2 C12 C13 C14 147.9(3) . . . . ?
C11 C12 C13 C14 -105.2(3) . . . . ?
O2 C12 C13 C18 -34.9(2) . . . . ?
C11 C12 C13 C18 72.0(2) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C12 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
C16 C17 C18 C19 -179.9(3) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C12 C13 C18 C17 -176.7(2) . . . . ?
C14 C13 C18 C19 179.6(2) . . . . ?
C12 C13 C18 C19 2.0(2) . . . . ?
C17 C18 C19 O2 -150.0(3) . . . . ?
C13 C18 C19 O2 31.5(2) . . . . ?
C17 C18 C19 C20 104.7(3) . . . . ?
C13 C18 C19 C20 -73.7(2) . . . . ?
O2 C19 C20 O3 77.8(2) . . . . ?
C18 C19 C20 O3 -176.12(19) . . . . ?
O2 C19 C20 C11 -38.9(2) . . . . ?
C18 C19 C20 C11 67.1(2) . . . . ?
C9 C11 C20 O3 11.7(3) . . . . ?
C12 C11 C20 O3 -112.0(2) . . . . ?
C9 C11 C20 C19 127.6(2) . . . . ?
C12 C11 C20 C19 3.9(2) . . . . ?
C13 C12 O2 C19 53.1(2) . . . . ?
C11 C12 O2 C19 -57.6(2) . . . . ?
C18 C19 O2 C12 -51.8(2) . . . . ?
C20 C19 O2 C12 59.7(2) . . . . ?
O4 C21 O3 C20 -4.6(4) . . . . ?
C22 C21 O3 C20 176.32(19) . . . . ?
C19 C20 O3 C21 89.2(2) . . . . ?
C11 C20 O3 C21 -158.92(19) . . . . ?
O4 C21 C22 C23 -121.2(3) . . . . ?
O3 C21 C22 C23 57.8(3) . . . . ?
O4 C21 C22 C30 -0.8(4) . . . . ?
O3 C21 C22 C30 178.2(3) . . . . ?
O4 C21 C22 C31' 170.6(6) . . . . ?
O3 C21 C22 C31' -10.4(6) . . . . ?
O4 C21 C22 C30' 42.0(7) . . . . ?
O3 C21 C22 C30' -138.9(7) . . . . ?
O4 C21 C22 C31 119.1(3) . . . . ?
O3 C21 C22 C31 -61.8(3) . . . . ?
O4 C21 C22 C23' -72.6(6) . . . . ?
O3 C21 C22 C23' 106.4(6) . . . . ?
C21 C22 C23 C24 178.8(4) . . . . ?
C30 C22 C23 C24 58.1(5) . . . . ?
C31 C22 C23 C24 -61.4(4) . . . . ?
C22 C23 C24 C25 61.1(6) . . . . ?
C22 C23 C24 C29 -57.7(6) . . . . ?
C29 C24 C25 C26 59.5(7) . . . . ?
C23 C24 C25 C26 -60.8(7) . . . . ?
C24 C25 C26 C27 -58.8(7) . . . . ?
C24 C25 C26 C31 60.1(7) . . . . ?
C25 C26 C27 C28 58.4(6) . . . . ?
C31 C26 C27 C28 -59.8(5) . . . . ?
C26 C27 C28 C29 -59.3(6) . . . . ?
C26 C27 C28 C30 58.4(6) . . . . ?
C25 C24 C29 C28 -59.4(6) . . . . ?
C23 C24 C29 C28 58.9(6) . . . . ?
C27 C28 C29 C24 59.7(6) . . . . ?
C30 C28 C29 C24 -59.6(6) . . . . ?
C21 C22 C30 C28 176.8(4) . . . . ?
C23 C22 C30 C28 -61.5(5) . . . . ?
C31 C22 C30 C28 57.3(5) . . . . ?
C27 C28 C30 C22 -57.1(7) . . . . ?
C29 C28 C30 C22 61.5(6) . . . . ?
C21 C22 C31 C26 -178.4(3) . . . . ?
C23 C22 C31 C26 60.4(4) . . . . ?
C30 C22 C31 C26 -58.6(4) . . . . ?
C27 C26 C31 C22 59.5(5) . . . . ?
C25 C26 C31 C22 -58.9(5) . . . . ?
C21 C22 C23' C29' -177.5(9) . . . . ?
C31' C22 C23' C29' -54.2(11) . . . . ?
C30' C22 C23' C29' 64.0(11) . . . . ?
C29' C24' C25' C26' -58(2) . . . . ?
C29' C24' C25' C31' 61(2) . . . . ?
C24' C25' C26' C27' 54.8(18) . . . . ?
C31' C25' C26' C27' -55(2) . . . . ?
C25' C26' C27' C28' -55.2(19) . . . . ?
C25' C26' C27' C30' 61.9(16) . . . . ?
C26' C27' C28' C29' 52.6(19) . . . . ?
C30' C27' C28' C29' -62.9(17) . . . . ?
C27' C28' C29' C24' -50.6(19) . . . . ?
C27' C28' C29' C23' 66.5(15) . . . . ?
C25' C24' C29' C28' 55(2) . . . . ?
C25' C24' C29' C23' -57(2) . . . . ?
C22 C23' C29' C28' -66.0(13) . . . . ?
C22 C23' C29' C24' 50.1(17) . . . . ?
C21 C22 C30' C27' -169.4(9) . . . . ?
C31' C22 C30' C27' 59.0(13) . . . . ?
C23' C22 C30' C27' -56.9(12) . . . . ?
C28' C27' C30' C22 55.8(16) . . . . ?
C26' C27' C30' C22 -64.7(15) . . . . ?
C26' C25' C31' C22 47(2) . . . . ?
C24' C25' C31' C22 -66.5(17) . . . . ?
C21 C22 C31' C25' -178.0(10) . . . . ?
C30' C22 C31' C25' -48.6(13) . . . . ?
C23' C22 C31' C25' 67.1(13) . . . . ?

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
_geom_hbond_publ_flag
O1 H1A O4 0.82 2.44 3.004(3) 127.2 2_556 yes
C19 H19A O2 0.93(3) 2.56(3) 3.410(3) 152(2) 5_566 yes

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045



