# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1834138'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        X-31
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 O5 [+ solvent]'
_chemical_formula_sum            'C32 H40 O5'
_chemical_formula_weight         504.64

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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.1118(5)
_cell_length_b                   14.5427(5)
_cell_length_c                   15.5885(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3199.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      68.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.4906
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32599
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.157
_diffrn_reflns_theta_max         68.378
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5853
_reflns_number_gt                5639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1931P)²+3.0229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   3.1(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2729
_refine_ls_wR_factor_gt          0.2701
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.6965(5) 0.4871(4) 0.5029(4) 0.0451(14) Uani 1 1 d . . . . .
O1 O 0.7561(5) 0.5469(4) 0.5055(4) 0.0746(17) Uani 1 1 d . . . . .
C2 C 0.6568(4) 0.4551(5) 0.4181(4) 0.0435(14) Uani 1 1 d . . . . .
O2 O 0.3460(3) 0.1979(3) 0.4624(3) 0.0454(10) Uani 1 1 d . . . . .
C3 C 0.6489(4) 0.3506(4) 0.4107(3) 0.0350(11) Uani 1 1 d . . . . .
H3A H 0.6482 0.3338 0.3491 0.042 Uiso 1 1 calc R U . . .
H3B H 0.7060 0.3225 0.4366 0.042 Uiso 1 1 calc R U . . .
O3 O 0.6183(3) 0.1251(3) 0.7142(3) 0.0381(9) Uani 1 1 d . . . . .
C5 C 0.5593(4) 0.3002(4) 0.5490(3) 0.0320(11) Uani 1 1 d . . . . .
O5 O 0.5567(4) -0.1008(4) 0.6961(3) 0.0538(12) Uani 1 1 d . . . . .
C4 C 0.5637(4) 0.3103(3) 0.4523(4) 0.0318(11) Uani 1 1 d . . . . .
O4 O 0.7128(4) 0.2321(4) 0.7712(4) 0.0689(15) Uani 1 1 d . . . . .
C9 C 0.4202(4) 0.2372(4) 0.4769(4) 0.0342(12) Uani 1 1 d . . . . .
C8 C 0.4637(4) 0.2503(4) 0.5654(3) 0.0324(12) Uani 1 1 d . . . . .
H8 H 0.4214 0.2879 0.6031 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6650(4) 0.4413(4) 0.5865(4) 0.0416(13) Uani 1 1 d . . . . .
H7A H 0.6692 0.4883 0.6323 0.050 Uiso 1 1 calc R U . . .
H7B H 0.7123 0.3933 0.6003 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5667(4) 0.3966(4) 0.5934(4) 0.0347(12) Uani 1 1 d . . . . .
H6 H 0.5561 0.3852 0.6559 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4857(4) 0.2764(4) 0.4126(4) 0.0354(12) Uani 1 1 d . . . . .
C11 C 0.6320(4) 0.2294(4) 0.5868(4) 0.0346(12) Uani 1 1 d . . . . .
H11 H 0.6963 0.2543 0.6008 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5724(4) 0.1957(4) 0.6637(4) 0.0355(12) Uani 1 1 d . . . . .
H12 H 0.5508 0.2481 0.7003 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4919(4) 0.1569(4) 0.6104(3) 0.0330(11) Uani 1 1 d . . . . .
C14 C 0.6300(4) 0.1440(4) 0.5300(3) 0.0336(11) Uani 1 1 d . . . . .
C15 C 0.5469(4) 0.1018(4) 0.5439(3) 0.0321(11) Uani 1 1 d . . . . .
C16 C 0.5059(4) 0.0194(4) 0.4998(4) 0.0373(12) Uani 1 1 d . . . . .
H16A H 0.5440 0.0063 0.4479 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4408 0.0346 0.4807 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5019(4) -0.0679(4) 0.5549(4) 0.0365(12) Uani 1 1 d . . . . .
C18 C 0.5050(4) -0.0538(4) 0.6501(4) 0.0379(12) Uani 1 1 d . . . . .
C19 C 0.4393(4) 0.0134(4) 0.6935(4) 0.0386(12) Uani 1 1 d . . . . .
H19A H 0.4686 0.0288 0.7494 0.046 Uiso 1 1 calc R U . . .
H19B H 0.3803 -0.0208 0.7066 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4089(4) 0.1049(4) 0.6527(4) 0.0354(12) Uani 1 1 d . . . . .
H20 H 0.3623 0.0901 0.6063 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3565(5) 0.1620(5) 0.7202(4) 0.0441(13) Uani 1 1 d . . . . .
H21A H 0.4011 0.1814 0.7648 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3061 0.1248 0.7460 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3287 0.2165 0.6930 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4949(5) -0.1509(4) 0.5213(4) 0.0469(15) Uani 1 1 d . . . . .
C23 C 0.4929(8) -0.1641(5) 0.4252(5) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.4441 -0.1244 0.4002 0.104 Uiso 1 1 calc R U . . .
H23B H 0.4786 -0.2285 0.4120 0.104 Uiso 1 1 calc R U . . .
H23C H 0.5549 -0.1479 0.4012 0.104 Uiso 1 1 calc R U . . .
C24 C 0.4855(7) -0.2403(5) 0.5706(5) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.4790 -0.2270 0.6319 0.095 Uiso 1 1 calc R U . . .
H24B H 0.5420 -0.2781 0.5611 0.095 Uiso 1 1 calc R U . . .
H24C H 0.4293 -0.2736 0.5505 0.095 Uiso 1 1 calc R U . . .
C25 C 0.6878(4) 0.1542(5) 0.7665(4) 0.0468(15) Uani 1 1 d . . . . .
C26 C 0.7295(6) 0.0769(7) 0.8163(6) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.6847 0.0254 0.8176 0.108 Uiso 1 1 calc R U . . .
H26B H 0.7426 0.0974 0.8750 0.108 Uiso 1 1 calc R U . . .
H26C H 0.7886 0.0571 0.7891 0.108 Uiso 1 1 calc R U . . .
C27 C 0.7066(5) 0.1204(4) 0.4673(4) 0.0424(14) Uani 1 1 d . . . . .
H27A H 0.7675 0.1169 0.4973 0.064 Uiso 1 1 calc R U . . .
H27B H 0.7099 0.1680 0.4229 0.064 Uiso 1 1 calc R U . . .
H27C H 0.6926 0.0610 0.4406 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6328(5) 0.5143(5) 0.3568(4) 0.0494(16) Uani 1 1 d . . . . .
C29 C 0.6330(8) 0.6185(6) 0.3688(6) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.6879 0.6449 0.3393 0.110 Uiso 1 1 calc R U . . .
H29B H 0.6365 0.6330 0.4301 0.110 Uiso 1 1 calc R U . . .
H29C H 0.5747 0.6444 0.3447 0.110 Uiso 1 1 calc R U . . .
C30 C 0.5985(7) 0.4868(6) 0.2709(5) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.5975 0.4196 0.2668 0.097 Uiso 1 1 calc R U . . .
H30B H 0.6409 0.5118 0.2269 0.097 Uiso 1 1 calc R U . . .
H30C H 0.5343 0.5108 0.2621 0.097 Uiso 1 1 calc R U . . .
C31 C 0.4603(5) 0.2719(6) 0.3197(4) 0.0554(18) Uani 1 1 d . . . . .
H31A H 0.4078 0.3141 0.3080 0.083 Uiso 1 1 calc R U . . .
H31B H 0.4412 0.2090 0.3050 0.083 Uiso 1 1 calc R U . . .
H31C H 0.5153 0.2895 0.2850 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4893(5) 0.4623(4) 0.5660(4) 0.0412(13) Uani 1 1 d . . . . .
H32A H 0.4905 0.5169 0.6029 0.062 Uiso 1 1 calc R U . . .
H32B H 0.4276 0.4319 0.5712 0.062 Uiso 1 1 calc R U . . .
H32C H 0.4997 0.4807 0.5063 0.062 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
C1 O1 1.210(8) . ?
C1 C2 1.509(9) . ?
C1 C7 1.531(9) . ?
C2 C28 1.330(10) . ?
C2 C3 1.529(9) . ?
O2 C9 1.214(7) . ?
C3 C4 1.485(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O3 C25 1.343(8) . ?
O3 C12 1.446(7) . ?
C5 C4 1.516(8) . ?
C5 C8 1.554(8) . ?
C5 C11 1.568(8) . ?
C5 C6 1.567(7) . ?
O5 C18 1.230(8) . ?
C4 C10 1.356(8) . ?
O4 C25 1.188(9) . ?
C9 C10 1.478(8) . ?
C9 C8 1.521(8) . ?
C8 C13 1.580(7) . ?
C8 H8 1.0000 . ?
C7 C6 1.536(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C32 1.512(8) . ?
C6 H6 1.0000 . ?
C10 C31 1.494(8) . ?
C11 C14 1.526(8) . ?
C11 C12 1.545(8) . ?
C11 H11 1.0000 . ?
C12 C13 1.516(8) . ?
C12 H12 1.0000 . ?
C13 C15 1.523(7) . ?
C13 C20 1.542(8) . ?
C14 C15 1.341(8) . ?
C14 C27 1.497(8) . ?
C15 C16 1.497(8) . ?
C16 C17 1.535(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.319(9) . ?
C17 C18 1.499(8) . ?
C18 C19 1.507(9) . ?
C19 C20 1.537(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.510(10) . ?
C22 C24 1.516(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.487(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.480(12) . ?
C28 C29 1.527(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O1 C1 C2 120.6(6) . . ?
O1 C1 C7 119.1(6) . . ?
C2 C1 C7 120.2(5) . . ?
C28 C2 C1 121.6(6) . . ?
C28 C2 C3 124.8(6) . . ?
C1 C2 C3 113.6(6) . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C25 O3 C12 115.7(5) . . ?
C4 C5 C8 104.2(4) . . ?
C4 C5 C11 114.2(5) . . ?
C8 C5 C11 101.5(4) . . ?
C4 C5 C6 110.5(4) . . ?
C8 C5 C6 113.8(4) . . ?
C11 C5 C6 112.2(4) . . ?
C10 C4 C3 126.9(5) . . ?
C10 C4 C5 112.6(5) . . ?
C3 C4 C5 120.4(5) . . ?
O2 C9 C10 126.4(5) . . ?
O2 C9 C8 125.2(5) . . ?
C10 C9 C8 108.4(4) . . ?
C9 C8 C5 105.0(4) . . ?
C9 C8 C13 113.4(4) . . ?
C5 C8 C13 104.8(4) . . ?
C9 C8 H8 111.1 . . ?
C5 C8 H8 111.1 . . ?
C13 C8 H8 111.1 . . ?
C1 C7 C6 120.4(5) . . ?
C1 C7 H7A 107.2 . . ?
C6 C7 H7A 107.2 . . ?
C1 C7 H7B 107.2 . . ?
C6 C7 H7B 107.2 . . ?
H7A C7 H7B 106.9 . . ?
C32 C6 C7 111.4(5) . . ?
C32 C6 C5 113.1(5) . . ?
C7 C6 C5 114.0(5) . . ?
C32 C6 H6 105.8 . . ?
C7 C6 H6 105.8 . . ?
C5 C6 H6 105.8 . . ?
C4 C10 C9 109.8(5) . . ?
C4 C10 C31 130.8(6) . . ?
C9 C10 C31 119.4(5) . . ?
C14 C11 C12 100.4(4) . . ?
C14 C11 C5 107.7(4) . . ?
C12 C11 C5 98.3(4) . . ?
C14 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C5 C11 H11 116.0 . . ?
O3 C12 C13 111.7(5) . . ?
O3 C12 C11 113.8(4) . . ?
C13 C12 C11 95.8(4) . . ?
O3 C12 H12 111.5 . . ?
C13 C12 H12 111.5 . . ?
C11 C12 H12 111.5 . . ?
C12 C13 C15 100.8(4) . . ?
C12 C13 C20 121.2(4) . . ?
C15 C13 C20 114.9(5) . . ?
C12 C13 C8 96.4(4) . . ?
C15 C13 C8 106.1(4) . . ?
C20 C13 C8 114.8(4) . . ?
C15 C14 C27 129.2(5) . . ?
C15 C14 C11 107.2(5) . . ?
C27 C14 C11 123.4(5) . . ?
C14 C15 C16 129.0(5) . . ?
C14 C15 C13 108.4(5) . . ?
C16 C15 C13 122.4(5) . . ?
C15 C16 C17 114.8(5) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
C22 C17 C18 121.4(5) . . ?
C22 C17 C16 122.5(5) . . ?
C18 C17 C16 116.1(5) . . ?
O5 C18 C17 121.2(6) . . ?
O5 C18 C19 117.6(5) . . ?
C17 C18 C19 121.0(5) . . ?
C18 C19 C20 123.1(5) . . ?
C18 C19 H19A 106.5 . . ?
C20 C19 H19A 106.5 . . ?
C18 C19 H19B 106.5 . . ?
C20 C19 H19B 106.5 . . ?
H19A C19 H19B 106.5 . . ?
C21 C20 C19 108.6(5) . . ?
C21 C20 C13 113.3(5) . . ?
C19 C20 C13 112.9(5) . . ?
C21 C20 H20 107.2 . . ?
C19 C20 H20 107.2 . . ?
C13 C20 H20 107.2 . . ?
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 . . ?
C17 C22 C23 120.8(6) . . ?
C17 C22 C24 126.1(6) . . ?
C23 C22 C24 113.1(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O3 123.7(6) . . ?
O4 C25 C26 124.8(7) . . ?
O3 C25 C26 111.6(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 C30 124.0(7) . . ?
C2 C28 C29 123.7(7) . . ?
C30 C28 C29 112.3(7) . . ?
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 . . ?
C10 C31 H31A 109.5 . . ?
C10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C32 H32A 109.5 . . ?
C6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O1 C1 C2 C28 -43.5(10) . . . . ?
C7 C1 C2 C28 139.1(7) . . . . ?
O1 C1 C2 C3 135.7(7) . . . . ?
C7 C1 C2 C3 -41.7(8) . . . . ?
C28 C2 C3 C4 -99.6(7) . . . . ?
C1 C2 C3 C4 81.2(6) . . . . ?
C2 C3 C4 C10 106.4(7) . . . . ?
C2 C3 C4 C5 -76.2(7) . . . . ?
C8 C5 C4 C10 1.4(6) . . . . ?
C11 C5 C4 C10 111.3(6) . . . . ?
C6 C5 C4 C10 -121.1(5) . . . . ?
C8 C5 C4 C3 -176.3(4) . . . . ?
C11 C5 C4 C3 -66.4(6) . . . . ?
C6 C5 C4 C3 61.2(6) . . . . ?
O2 C9 C8 C5 177.6(5) . . . . ?
C10 C9 C8 C5 0.2(5) . . . . ?
O2 C9 C8 C13 63.7(7) . . . . ?
C10 C9 C8 C13 -113.7(5) . . . . ?
C4 C5 C8 C9 -0.9(5) . . . . ?
C11 C5 C8 C9 -119.8(4) . . . . ?
C6 C5 C8 C9 119.4(5) . . . . ?
C4 C5 C8 C13 118.8(4) . . . . ?
C11 C5 C8 C13 -0.1(5) . . . . ?
C6 C5 C8 C13 -120.8(4) . . . . ?
O1 C1 C7 C6 154.9(7) . . . . ?
C2 C1 C7 C6 -27.6(9) . . . . ?
C1 C7 C6 C32 -52.3(7) . . . . ?
C1 C7 C6 C5 77.2(7) . . . . ?
C4 C5 C6 C32 58.5(6) . . . . ?
C8 C5 C6 C32 -58.2(6) . . . . ?
C11 C5 C6 C32 -172.7(5) . . . . ?
C4 C5 C6 C7 -70.2(6) . . . . ?
C8 C5 C6 C7 173.1(5) . . . . ?
C11 C5 C6 C7 58.5(6) . . . . ?
C3 C4 C10 C9 176.2(5) . . . . ?
C5 C4 C10 C9 -1.3(6) . . . . ?
C3 C4 C10 C31 -2.4(10) . . . . ?
C5 C4 C10 C31 -180.0(7) . . . . ?
O2 C9 C10 C4 -176.7(5) . . . . ?
C8 C9 C10 C4 0.7(6) . . . . ?
O2 C9 C10 C31 2.2(9) . . . . ?
C8 C9 C10 C31 179.5(6) . . . . ?
C4 C5 C11 C14 -44.3(6) . . . . ?
C8 C5 C11 C14 67.2(5) . . . . ?
C6 C5 C11 C14 -171.0(4) . . . . ?
C4 C5 C11 C12 -148.1(5) . . . . ?
C8 C5 C11 C12 -36.6(5) . . . . ?
C6 C5 C11 C12 85.2(5) . . . . ?
C25 O3 C12 C13 -177.0(5) . . . . ?
C25 O3 C12 C11 75.9(6) . . . . ?
C14 C11 C12 O3 68.7(6) . . . . ?
C5 C11 C12 O3 178.5(4) . . . . ?
C14 C11 C12 C13 -48.1(5) . . . . ?
C5 C11 C12 C13 61.7(4) . . . . ?
O3 C12 C13 C15 -70.8(5) . . . . ?
C11 C12 C13 C15 47.7(5) . . . . ?
O3 C12 C13 C20 57.2(7) . . . . ?
C11 C12 C13 C20 175.7(5) . . . . ?
O3 C12 C13 C8 -178.7(4) . . . . ?
C11 C12 C13 C8 -60.2(4) . . . . ?
C9 C8 C13 C12 151.4(4) . . . . ?
C5 C8 C13 C12 37.4(5) . . . . ?
C9 C8 C13 C15 48.2(6) . . . . ?
C5 C8 C13 C15 -65.8(5) . . . . ?
C9 C8 C13 C20 -79.9(6) . . . . ?
C5 C8 C13 C20 166.1(4) . . . . ?
C12 C11 C14 C15 31.6(5) . . . . ?
C5 C11 C14 C15 -70.7(5) . . . . ?
C12 C11 C14 C27 -152.4(5) . . . . ?
C5 C11 C14 C27 105.3(6) . . . . ?
C27 C14 C15 C16 -1.0(9) . . . . ?
C11 C14 C15 C16 174.7(5) . . . . ?
C27 C14 C15 C13 -176.2(5) . . . . ?
C11 C14 C15 C13 -0.5(6) . . . . ?
C12 C13 C15 C14 -31.4(5) . . . . ?
C20 C13 C15 C14 -163.4(5) . . . . ?
C8 C13 C15 C14 68.6(5) . . . . ?
C12 C13 C15 C16 153.0(5) . . . . ?
C20 C13 C15 C16 20.9(7) . . . . ?
C8 C13 C15 C16 -107.0(5) . . . . ?
C14 C15 C16 C17 109.7(6) . . . . ?
C13 C15 C16 C17 -75.6(7) . . . . ?
C15 C16 C17 C22 -159.6(6) . . . . ?
C15 C16 C17 C18 21.2(8) . . . . ?
C22 C17 C18 O5 46.5(9) . . . . ?
C16 C17 C18 O5 -134.3(6) . . . . ?
C22 C17 C18 C19 -128.6(7) . . . . ?
C16 C17 C18 C19 50.6(8) . . . . ?
O5 C18 C19 C20 148.9(6) . . . . ?
C17 C18 C19 C20 -35.8(8) . . . . ?
C18 C19 C20 C21 -170.5(5) . . . . ?
C18 C19 C20 C13 -44.0(7) . . . . ?
C12 C13 C20 C21 57.6(7) . . . . ?
C15 C13 C20 C21 179.0(5) . . . . ?
C8 C13 C20 C21 -57.5(6) . . . . ?
C12 C13 C20 C19 -66.4(7) . . . . ?
C15 C13 C20 C19 55.0(6) . . . . ?
C8 C13 C20 C19 178.5(4) . . . . ?
C18 C17 C22 C23 -179.3(7) . . . . ?
C16 C17 C22 C23 1.5(11) . . . . ?
C18 C17 C22 C24 2.5(11) . . . . ?
C16 C17 C22 C24 -176.7(7) . . . . ?
C12 O3 C25 O4 -1.4(10) . . . . ?
C12 O3 C25 C26 179.2(6) . . . . ?
C1 C2 C28 C30 176.5(7) . . . . ?
C3 C2 C28 C30 -2.6(11) . . . . ?
C1 C2 C28 C29 -6.6(11) . . . . ?
C3 C2 C28 C29 174.3(7) . . . . ?

_refine_diff_density_max         1.320
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1834140'
_audit_update_record             
;
2018-04-02 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        X-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 O4'
_chemical_formula_sum            'C30 H36 O4'
_chemical_formula_weight         460.59

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'
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'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3802(2)
_cell_length_b                   14.7759(5)
_cell_length_c                   23.5281(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2565.72(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      66.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25481
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.532
_diffrn_reflns_theta_max         66.750
_diffrn_reflns_theta_full        66.750
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4540
_reflns_number_gt                4335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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)+(0.1698P)²+0.9810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1788 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4540
_refine_ls_number_parameters     315
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   0.660
_refine_ls_restrained_S_all      0.676
_refine_ls_shift/su_max          0.012
_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 0.9086(7) 0.4006(2) 0.51201(18) 0.1256(19) Uani 1 1 d . U . . .
C1 C 0.7543(5) 0.5468(3) 0.57006(14) 0.0568(8) Uani 1 1 d . U . . .
H1A H 0.7582 0.4808 0.5739 0.085 Uiso 1 1 calc R U . . .
H1AB H 0.6539 0.5708 0.5927 0.085 Uiso 1 1 calc R U . . .
H1AC H 0.8687 0.5726 0.5836 0.085 Uiso 1 1 calc R U . . .
O2 O 0.0658(3) 0.48727(14) 0.34068(9) 0.0407(5) Uani 1 1 d . U . . .
C2 C 0.7269(4) 0.5715(2) 0.50863(12) 0.0382(6) Uani 1 1 d . U . . .
O3 O 0.5420(3) 0.22487(12) 0.27044(9) 0.0375(5) Uani 1 1 d . U . . .
C3 C 0.6811(6) 0.6701(2) 0.50187(16) 0.0557(8) Uani 1 1 d . U . . .
H3A H 0.6771 0.6854 0.4614 0.083 Uiso 1 1 calc R U . . .
H3AB H 0.7737 0.7069 0.5207 0.083 Uiso 1 1 calc R U . . .
H3AC H 0.5627 0.6822 0.5191 0.083 Uiso 1 1 calc R U . . .
O4 O 0.3940(3) 0.30386(14) 0.11511(9) 0.0473(5) Uani 1 1 d . U . . .
C4 C 0.7387(4) 0.51337(18) 0.46448(12) 0.0353(6) Uani 1 1 d . U . . .
C5 C 0.8141(6) 0.4201(2) 0.47147(16) 0.0562(9) Uani 1 1 d . U . . .
C6 C 0.7820(4) 0.34932(19) 0.42691(13) 0.0410(6) Uani 1 1 d . U . . .
H6A H 0.8351 0.2918 0.4407 0.049 Uiso 1 1 calc R U . . .
H6AB H 0.8500 0.3671 0.3924 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5838(4) 0.33034(16) 0.40922(11) 0.0311(5) Uani 1 1 d . U . . .
H7 H 0.5817 0.2685 0.3919 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5157(3) 0.39679(15) 0.36314(10) 0.0240(4) Uani 1 1 d . U . . .
C9 C 0.5174(3) 0.49509(16) 0.38202(9) 0.0242(4) Uani 1 1 d . U . . .
C10 C 0.6895(3) 0.53893(16) 0.40344(11) 0.0289(5) Uani 1 1 d . U . . .
H10A H 0.6758 0.6055 0.4011 0.035 Uiso 1 1 calc R U . . .
H10B H 0.7907 0.5214 0.3781 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4641(5) 0.3267(2) 0.46157(12) 0.0466(7) Uani 1 1 d . U . . .
H11A H 0.3453 0.3019 0.4513 0.070 Uiso 1 1 calc R U . . .
H11B H 0.4489 0.3878 0.4769 0.070 Uiso 1 1 calc R U . . .
H11C H 0.5206 0.2879 0.4903 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3552(3) 0.53574(16) 0.37585(10) 0.0267(5) Uani 1 1 d . U . . .
C13 C 0.2233(3) 0.47140(17) 0.35307(10) 0.0281(5) Uani 1 1 d . U . . .
C14 C 0.3003(4) 0.63132(18) 0.38762(13) 0.0380(6) Uani 1 1 d . U . . .
H14A H 0.2462 0.6577 0.3534 0.057 Uiso 1 1 calc R U . . .
H14B H 0.4071 0.6666 0.3986 0.057 Uiso 1 1 calc R U . . .
H14C H 0.2115 0.6323 0.4186 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3158(3) 0.38131(16) 0.34410(10) 0.0254(4) Uani 1 1 d . U . . .
H15 H 0.2569 0.3327 0.3672 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3239(3) 0.35463(16) 0.27967(10) 0.0247(4) Uani 1 1 d . U . . .
C17 C 0.5046(3) 0.30125(16) 0.28235(10) 0.0256(4) Uani 1 1 d . U . . .
C18 C 0.6230(3) 0.37854(15) 0.30598(10) 0.0243(4) Uani 1 1 d . U . . .
H18 H 0.7551 0.3651 0.3101 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5731(3) 0.44904(16) 0.26217(10) 0.0236(4) Uani 1 1 d . U . . .
C20 C 0.3996(3) 0.43613(15) 0.24765(9) 0.0233(4) Uani 1 1 d . U . . .
C21 C 0.2860(4) 0.48932(15) 0.20652(10) 0.0274(5) Uani 1 1 d . U . . .
H21A H 0.3401 0.5500 0.2011 0.033 Uiso 1 1 calc R U . . .
H21B H 0.1629 0.4974 0.2224 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2728(3) 0.44152(17) 0.14930(10) 0.0278(5) Uani 1 1 d . U . . .
C23 C 0.2985(4) 0.34137(17) 0.14975(11) 0.0319(5) Uani 1 1 d . U . . .
C24 C 0.1967(4) 0.28090(19) 0.19184(12) 0.0372(6) Uani 1 1 d . U . . .
H24A H 0.2666 0.2240 0.1954 0.045 Uiso 1 1 calc R U . . .
H24B H 0.0794 0.2649 0.1740 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1551(3) 0.31382(17) 0.25257(11) 0.0305(5) Uani 1 1 d . U . . .
H25 H 0.0624 0.3630 0.2496 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7026(4) 0.51913(18) 0.24158(12) 0.0334(6) Uani 1 1 d . U . . .
H26A H 0.6375 0.5638 0.2185 0.050 Uiso 1 1 calc R U . . .
H26B H 0.7968 0.4903 0.2185 0.050 Uiso 1 1 calc R U . . .
H26C H 0.7586 0.5494 0.2742 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2470(4) 0.48734(18) 0.10041(11) 0.0329(6) Uani 1 1 d . U . . .
C28 C 0.2173(5) 0.58836(19) 0.09943(12) 0.0441(7) Uani 1 1 d . U . . .
H28A H 0.3006 0.6162 0.0721 0.066 Uiso 1 1 calc R U . . .
H28B H 0.2398 0.6133 0.1374 0.066 Uiso 1 1 calc R U . . .
H28C H 0.0920 0.6012 0.0882 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2441(5) 0.4449(2) 0.04224(11) 0.0413(7) Uani 1 1 d . U . . .
H29A H 0.1347 0.4642 0.0220 0.062 Uiso 1 1 calc R U . . .
H29B H 0.2442 0.3789 0.0459 0.062 Uiso 1 1 calc R U . . .
H29C H 0.3515 0.4641 0.0209 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0715(4) 0.23690(19) 0.28706(13) 0.0372(6) Uani 1 1 d . U . . .
H30A H -0.0271 0.2092 0.2653 0.056 Uiso 1 1 calc R U . . .
H30B H 0.0236 0.2609 0.3229 0.056 Uiso 1 1 calc R U . . .
H30C H 0.1643 0.1913 0.2952 0.056 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 C5 1.217(4) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
O2 C13 1.221(3) . ?
C2 C4 1.350(4) . ?
C2 C3 1.504(4) . ?
O3 C17 1.195(3) . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
O4 C23 1.212(3) . ?
C4 C5 1.495(4) . ?
C4 C10 1.529(4) . ?
C5 C6 1.500(4) . ?
C6 C7 1.547(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C11 1.517(4) . ?
C7 C8 1.547(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.519(3) . ?
C8 C15 1.558(3) . ?
C8 C18 1.584(3) . ?
C9 C12 1.347(4) . ?
C9 C10 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.462(4) . ?
C12 C14 1.495(3) . ?
C13 C15 1.511(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.567(3) . ?
C15 H15 1.0000 . ?
C16 C25 1.524(3) . ?
C16 C20 1.527(3) . ?
C16 C17 1.551(3) . ?
C17 C18 1.542(3) . ?
C18 C19 1.511(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.338(3) . ?
C19 C26 1.490(3) . ?
C20 C21 1.502(3) . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.348(4) . ?
C22 C23 1.492(3) . ?
C23 C24 1.531(4) . ?
C24 C25 1.540(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.527(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.505(4) . ?
C27 C28 1.509(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
C4 C2 C3 123.3(3) . . ?
C4 C2 C1 125.2(3) . . ?
C3 C2 C1 111.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
C2 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
C2 C4 C5 121.7(3) . . ?
C2 C4 C10 123.4(2) . . ?
C5 C4 C10 114.8(2) . . ?
O1 C5 C4 121.2(3) . . ?
O1 C5 C6 118.3(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C5 C6 H6AB 107.9 . . ?
C7 C6 H6AB 107.9 . . ?
H6A C6 H6AB 107.2 . . ?
C11 C7 C6 109.8(2) . . ?
C11 C7 C8 113.7(2) . . ?
C6 C7 C8 112.4(2) . . ?
C11 C7 H7 106.8 . . ?
C6 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
C9 C8 C7 113.54(19) . . ?
C9 C8 C15 103.43(19) . . ?
C7 C8 C15 114.57(19) . . ?
C9 C8 C18 114.02(18) . . ?
C7 C8 C18 108.94(19) . . ?
C15 C8 C18 101.78(18) . . ?
C12 C9 C10 126.3(2) . . ?
C12 C9 C8 112.8(2) . . ?
C10 C9 C8 120.9(2) . . ?
C9 C10 C4 114.0(2) . . ?
C9 C10 H10A 108.8 . . ?
C4 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C4 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 109.9(2) . . ?
C9 C12 C14 129.9(2) . . ?
C13 C12 C14 120.1(2) . . ?
O2 C13 C12 126.6(2) . . ?
O2 C13 C15 124.5(2) . . ?
C12 C13 C15 108.9(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C8 104.96(19) . . ?
C13 C15 C16 111.96(19) . . ?
C8 C15 C16 106.21(18) . . ?
C13 C15 H15 111.1 . . ?
C8 C15 H15 111.1 . . ?
C16 C15 H15 111.1 . . ?
C25 C16 C20 113.9(2) . . ?
C25 C16 C17 121.3(2) . . ?
C20 C16 C17 96.09(18) . . ?
C25 C16 C15 118.3(2) . . ?
C20 C16 C15 107.02(18) . . ?
C17 C16 C15 96.96(18) . . ?
O3 C17 C18 130.8(2) . . ?
O3 C17 C16 132.0(2) . . ?
C18 C17 C16 97.20(17) . . ?
C19 C18 C17 97.26(18) . . ?
C19 C18 C8 109.87(18) . . ?
C17 C18 C8 98.57(17) . . ?
C19 C18 H18 116.1 . . ?
C17 C18 H18 116.1 . . ?
C8 C18 H18 116.1 . . ?
C20 C19 C26 129.0(2) . . ?
C20 C19 C18 108.0(2) . . ?
C26 C19 C18 123.0(2) . . ?
C19 C20 C21 128.6(2) . . ?
C19 C20 C16 109.7(2) . . ?
C21 C20 C16 121.7(2) . . ?
C20 C21 C22 111.24(19) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C27 C22 C23 121.5(2) . . ?
C27 C22 C21 122.0(2) . . ?
C23 C22 C21 116.5(2) . . ?
O4 C23 C22 121.5(2) . . ?
O4 C23 C24 117.0(2) . . ?
C22 C23 C24 121.4(2) . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24A 107.1 . . ?
C25 C24 H24A 107.1 . . ?
C23 C24 H24B 107.1 . . ?
C25 C24 H24B 107.1 . . ?
H24A C24 H24B 106.8 . . ?
C16 C25 C30 113.7(2) . . ?
C16 C25 C24 110.5(2) . . ?
C30 C25 C24 109.8(2) . . ?
C16 C25 H25 107.5 . . ?
C30 C25 H25 107.5 . . ?
C24 C25 H25 107.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C29 124.7(2) . . ?
C22 C27 C28 122.0(2) . . ?
C29 C27 C28 113.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043

