# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_20150512_LB_FJ_01
_audit_block_doi                 10.5517/ccdc.csd.cc1zvxzq
_database_code_depnum_ccdc_archive 'CCDC 1843135'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_chemical_name_systematic        FJ14-006
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H28 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         328.39
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   7.6651(3)
_cell_length_b                   12.4842(6)
_cell_length_c                   18.5353(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1773.69(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      3.5404
_cell_measurement_theta_max      68.2457
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712

_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.796

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            9910
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_theta_min         4.77
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             3216
_reflns_number_gt                3171
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1108
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_refine_ls_number_reflns         3216
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+0.1496P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1326 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)

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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 0.2859(2) 0.3131(2) 0.40432(11) 0.0611(7) Uani d . . . 1 . .
H H1 0.179419 0.302237 0.412188 0.092 Uiso calc U . R 1 . .
C C1 0.7849(6) 0.8415(2) 0.4637(2) 0.0652(9) Uani d . . . 1 . .
H H1A 0.827428 0.900364 0.433442 0.098 Uiso calc U . R 1 . .
H H1B 0.845014 0.843124 0.510353 0.098 Uiso calc U . R 1 . .
H H1C 0.659076 0.84952 0.471321 0.098 Uiso calc U . R 1 . .
O O2 0.9247(2) 0.29806(13) 0.44496(9) 0.0353(4) Uani d . . . 1 . .
C C2 0.8206(4) 0.7364(2) 0.42682(15) 0.0446(6) Uani d . . . 1 . .
H H2A 0.763216 0.734772 0.378985 0.053 Uiso calc U . R 1 . .
H H2B 0.947664 0.726814 0.41979 0.053 Uiso calc U . R 1 . .
C C3 0.8047(3) 0.55072(18) 0.44900(11) 0.0290(4) Uani d . . . 1 . .
H H3 0.934347 0.548168 0.443424 0.035 Uiso calc U . R 1 . .
O O3 0.75464(19) 0.32965(12) 0.27725(8) 0.0290(3) Uani d . . . 1 . .
O O4 0.53691(18) 0.45339(12) 0.26978(7) 0.0272(3) Uani d . . . 1 . .
C C4 0.7469(3) 0.47021(18) 0.50644(11) 0.0344(5) Uani d . . . 1 . .
H H4A 0.848826 0.439065 0.531682 0.041 Uiso calc U . R 1 . .
H H4B 0.669257 0.504396 0.542365 0.041 Uiso calc U . R 1 . .
O O5 0.7229(2) 0.51971(12) 0.38294(7) 0.0292(3) Uani d . . . 1 . .
C C5 0.7914(4) 0.1305(2) 0.35895(16) 0.0469(6) Uani d . . . 1 . .
H H5A 0.72101 0.07987 0.330917 0.07 Uiso calc U . R 1 . .
H H5B 0.838007 0.094343 0.401759 0.07 Uiso calc U . R 1 . .
H H5C 0.888182 0.156621 0.329202 0.07 Uiso calc U . R 1 . .
C C6 0.5759(3) 0.45289(16) 0.40101(10) 0.0247(4) Uani d . . . 1 . .
H H6 0.480457 0.499371 0.420286 0.03 Uiso calc U . R 1 . .
O O6 0.7533(2) 0.65329(12) 0.47148(8) 0.0336(4) Uani d . . . 1 . .
C C7 0.5064(3) 0.39205(16) 0.33378(10) 0.0245(4) Uani d . . . 1 . .
C C8 0.6103(3) 0.28868(17) 0.31795(11) 0.0272(4) Uani d . . . 1 . .
H H8 0.538823 0.240721 0.286419 0.033 Uiso calc U . R 1 . .
C C9 0.6782(3) 0.22456(16) 0.38220(12) 0.0297(5) Uani d . . . 1 . .
H H9 0.574964 0.194911 0.408424 0.036 Uiso calc U . R 1 . .
C C10 0.7692(3) 0.30095(16) 0.43214(11) 0.0268(4) Uani d . . . 1 . .
C C11 0.6498(3) 0.38506(17) 0.46342(11) 0.0274(4) Uani d . . . 1 . .
H H11 0.554224 0.351904 0.492577 0.033 Uiso calc U . R 1 . .
C C12 0.2076(3) 0.4805(3) 0.34593(15) 0.0477(7) Uani d . . . 1 . .
H H12A 0.242516 0.527686 0.306246 0.072 Uiso calc U . R 1 . .
H H12B 0.235779 0.514614 0.39209 0.072 Uiso calc U . R 1 . .
H H12C 0.081704 0.467255 0.343332 0.072 Uiso calc U . R 1 . .
C C13 0.3053(3) 0.3743(2) 0.33991(12) 0.0329(5) Uani d . . . 1 . .
C C14 0.2290(3) 0.3145(2) 0.27564(16) 0.0436(6) Uani d . . . 1 . .
H H14A 0.252183 0.354982 0.231352 0.065 Uiso calc U . R 1 . .
H H14B 0.10281 0.306545 0.282091 0.065 Uiso calc U . R 1 . .
H H14C 0.283055 0.243574 0.272107 0.065 Uiso calc U . R 1 . .
C C15 0.6824(3) 0.40818(18) 0.23055(11) 0.0281(4) Uani d . . . 1 . .
C C16 0.6155(3) 0.3577(2) 0.16081(12) 0.0401(5) Uani d . . . 1 . .
H H16A 0.548011 0.410715 0.133621 0.06 Uiso calc U . R 1 . .
H H16B 0.540931 0.296264 0.172397 0.06 Uiso calc U . R 1 . .
H H16C 0.714679 0.333566 0.131646 0.06 Uiso calc U . R 1 . .
C C17 0.8171(3) 0.4935(2) 0.21589(12) 0.0351(5) Uani d . . . 1 . .
H H17A 0.919216 0.461081 0.192818 0.053 Uiso calc U . R 1 . .
H H17B 0.852104 0.526983 0.261477 0.053 Uiso calc U . R 1 . .
H H17C 0.767329 0.548022 0.183858 0.053 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 . 1.425(3) ?
O1 H1 . 0.84 ?
C1 C2 . 1.504(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
O2 C10 . 1.216(3) ?
C2 O6 . 1.424(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 O6 . 1.403(3) ?
C3 O5 . 1.429(2) ?
C3 C4 . 1.529(3) ?
C3 H3 . 1.0 ?
O3 C15 . 1.420(3) ?
O3 C8 . 1.433(2) ?
O4 C7 . 1.431(2) ?
O4 C15 . 1.446(2) ?
C4 C11 . 1.523(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
O5 C6 . 1.441(3) ?
C5 C9 . 1.523(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C11 . 1.541(3) ?
C6 C7 . 1.554(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.544(3) ?
C7 C13 . 1.562(3) ?
C8 C9 . 1.527(3) ?
C8 H8 . 1.0 ?
C9 C10 . 1.501(3) ?
C9 H9 . 1.0 ?
C10 C11 . 1.509(3) ?
C11 H11 . 1.0 ?
C12 C13 . 1.526(4) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.522(4) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C17 . 1.508(3) ?
C15 C16 . 1.527(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?

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 H1 . . 109.5 ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O6 C2 C1 . . 107.8(2) ?
O6 C2 H2A . . 110.1 ?
C1 C2 H2A . . 110.1 ?
O6 C2 H2B . . 110.1 ?
C1 C2 H2B . . 110.1 ?
H2A C2 H2B . . 108.5 ?
O6 C3 O5 . . 112.26(17) ?
O6 C3 C4 . . 108.17(17) ?
O5 C3 C4 . . 106.96(17) ?
O6 C3 H3 . . 109.8 ?
O5 C3 H3 . . 109.8 ?
C4 C3 H3 . . 109.8 ?
C15 O3 C8 . . 105.43(15) ?
C7 O4 C15 . . 109.51(14) ?
C11 C4 C3 . . 103.63(16) ?
C11 C4 H4A . . 111.0 ?
C3 C4 H4A . . 111.0 ?
C11 C4 H4B . . 111.0 ?
C3 C4 H4B . . 111.0 ?
H4A C4 H4B . . 109.0 ?
C3 O5 C6 . . 107.48(15) ?
C9 C5 H5A . . 109.5 ?
C9 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C9 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O5 C6 C11 . . 101.85(15) ?
O5 C6 C7 . . 111.39(15) ?
C11 C6 C7 . . 117.34(17) ?
O5 C6 H6 . . 108.6 ?
C11 C6 H6 . . 108.6 ?
C7 C6 H6 . . 108.6 ?
C3 O6 C2 . . 113.02(18) ?
O4 C7 C8 . . 101.86(15) ?
O4 C7 C6 . . 110.32(15) ?
C8 C7 C6 . . 112.59(16) ?
O4 C7 C13 . . 107.30(15) ?
C8 C7 C13 . . 113.85(17) ?
C6 C7 C13 . . 110.45(16) ?
O3 C8 C9 . . 109.53(17) ?
O3 C8 C7 . . 101.51(16) ?
C9 C8 C7 . . 117.76(17) ?
O3 C8 H8 . . 109.2 ?
C9 C8 H8 . . 109.2 ?
C7 C8 H8 . . 109.2 ?
C10 C9 C5 . . 113.6(2) ?
C10 C9 C8 . . 107.85(16) ?
C5 C9 C8 . . 112.22(19) ?
C10 C9 H9 . . 107.6 ?
C5 C9 H9 . . 107.6 ?
C8 C9 H9 . . 107.6 ?
O2 C10 C9 . . 123.8(2) ?
O2 C10 C11 . . 122.7(2) ?
C9 C10 C11 . . 113.42(18) ?
C10 C11 C4 . . 112.97(18) ?
C10 C11 C6 . . 108.47(16) ?
C4 C11 C6 . . 100.89(16) ?
C10 C11 H11 . . 111.3 ?
C4 C11 H11 . . 111.3 ?
C6 C11 H11 . . 111.3 ?
C13 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C13 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O1 C13 C14 . . 110.6(2) ?
O1 C13 C12 . . 110.7(2) ?
C14 C13 C12 . . 107.14(19) ?
O1 C13 C7 . . 103.88(16) ?
C14 C13 C7 . . 113.04(18) ?
C12 C13 C7 . . 111.5(2) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O3 C15 O4 . . 105.28(15) ?
O3 C15 C17 . . 109.31(17) ?
O4 C15 C17 . . 110.04(18) ?
O3 C15 C16 . . 111.21(19) ?
O4 C15 C16 . . 109.16(17) ?
C17 C15 C16 . . 111.66(18) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 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
O6 C3 C4 C11 . . . . 129.06(18) ?
O5 C3 C4 C11 . . . . 7.9(2) ?
O6 C3 O5 C6 . . . . -98.22(19) ?
C4 C3 O5 C6 . . . . 20.3(2) ?
C3 O5 C6 C11 . . . . -39.82(19) ?
C3 O5 C6 C7 . . . . -165.70(16) ?
O5 C3 O6 C2 . . . . -70.1(2) ?
C4 C3 O6 C2 . . . . 172.12(19) ?
C1 C2 O6 C3 . . . . -169.8(2) ?
C15 O4 C7 C8 . . . . -15.76(19) ?
C15 O4 C7 C6 . . . . 104.00(17) ?
C15 O4 C7 C13 . . . . -135.63(17) ?
O5 C6 C7 O4 . . . . -30.0(2) ?
C11 C6 C7 O4 . . . . -146.75(17) ?
O5 C6 C7 C8 . . . . 83.1(2) ?
C11 C6 C7 C8 . . . . -33.7(2) ?
O5 C6 C7 C13 . . . . -148.42(17) ?
C11 C6 C7 C13 . . . . 94.8(2) ?
C15 O3 C8 C9 . . . . -166.01(16) ?
C15 O3 C8 C7 . . . . -40.79(18) ?
O4 C7 C8 O3 . . . . 34.10(18) ?
C6 C7 C8 O3 . . . . -84.05(19) ?
C13 C7 C8 O3 . . . . 149.24(16) ?
O4 C7 C8 C9 . . . . 153.61(16) ?
C6 C7 C8 C9 . . . . 35.5(2) ?
C13 C7 C8 C9 . . . . -91.2(2) ?
O3 C8 C9 C10 . . . . 66.1(2) ?
C7 C8 C9 C10 . . . . -49.1(2) ?
O3 C8 C9 C5 . . . . -59.7(2) ?
C7 C8 C9 C5 . . . . -174.94(19) ?
C5 C9 C10 O2 . . . . 10.2(3) ?
C8 C9 C10 O2 . . . . -114.8(2) ?
C5 C9 C10 C11 . . . . -171.77(19) ?
C8 C9 C10 C11 . . . . 63.2(2) ?
O2 C10 C11 C4 . . . . 5.2(3) ?
C9 C10 C11 C4 . . . . -172.85(16) ?
O2 C10 C11 C6 . . . . 116.2(2) ?
C9 C10 C11 C6 . . . . -61.9(2) ?
C3 C4 C11 C10 . . . . 85.0(2) ?
C3 C4 C11 C6 . . . . -30.6(2) ?
O5 C6 C11 C10 . . . . -75.93(18) ?
C7 C6 C11 C10 . . . . 45.9(2) ?
O5 C6 C11 C4 . . . . 42.98(19) ?
C7 C6 C11 C4 . . . . 164.84(17) ?
O4 C7 C13 O1 . . . . 179.93(19) ?
C8 C7 C13 O1 . . . . 68.0(2) ?
C6 C7 C13 O1 . . . . -59.8(2) ?
O4 C7 C13 C14 . . . . 59.9(2) ?
C8 C7 C13 C14 . . . . -51.9(2) ?
C6 C7 C13 C14 . . . . -179.77(19) ?
O4 C7 C13 C12 . . . . -60.8(2) ?
C8 C7 C13 C12 . . . . -172.73(19) ?
C6 C7 C13 C12 . . . . 59.4(2) ?
C8 O3 C15 O4 . . . . 31.75(19) ?
C8 O3 C15 C17 . . . . 149.92(17) ?
C8 O3 C15 C16 . . . . -86.34(19) ?
C7 O4 C15 O3 . . . . -8.7(2) ?
C7 O4 C15 C17 . . . . -126.33(17) ?
C7 O4 C15 C16 . . . . 110.81(19) ?

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
O1 H1 O2 1_455 0.84 2.05 2.875(2) 169.4 ?
C11 H11 O2 4_456 1.00 2.41 3.330(2) 151.8 ?
C17 H17B O5 . 0.98 2.46 3.196(3) 131.5 ?

####################################################################### 
# 
# 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_liubo-fj343-2
_database_code_depnum_ccdc_archive 'CCDC 1828462'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H26 O7'
_chemical_formula_sum            'C17 H26 O7'
_chemical_formula_weight         342.38
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   8.9598(3)
_cell_length_b                   11.7903(3)
_cell_length_c                   17.2249(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1819.62(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    292.85(19)
_cell_measurement_theta_max      72.3200
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         4.545
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.85(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240    0.0000 -120.0000 139

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240 -125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  108.0000  -17.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  150.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega  100.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   91.00  176.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega    9.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240   77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.6240   38.0000   60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1553732000
_diffrn_orient_matrix_UB_12      -0.0242382000
_diffrn_orient_matrix_UB_13      -0.0344970000
_diffrn_orient_matrix_UB_21      0.0712728000
_diffrn_orient_matrix_UB_22      0.0200783000
_diffrn_orient_matrix_UB_23      0.0802328000
_diffrn_orient_matrix_UB_31      -0.0182925000
_diffrn_orient_matrix_UB_32      -0.1268340000
_diffrn_orient_matrix_UB_33      0.0192872000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3085
_reflns_number_total             3245
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 1246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²+0.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00b,H00d), C00I(H00f,H00i), C00M(H00s,H00t)
2.c Idealised Me refined as rotating group:
 C00J(H00j,H00k,H00l), C00K(H00m,H00n,H00o), C00L(H00p,H00q,H00r), C00N(H00u,
 H00v,H00w), C00O(H00x,H00y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3030(2) 0.47611(14) 0.59272(10) 0.0452(4) Uani 1 1 d . . . . .
O002 O 0.3477(2) 0.63097(14) 0.67106(11) 0.0488(5) Uani 1 1 d . . . . .
O003 O 0.1446(2) 0.33004(16) 0.70078(12) 0.0500(5) Uani 1 1 d . . . . .
O004 O 0.5718(2) 0.36927(16) 0.59128(11) 0.0508(5) Uani 1 1 d . . . . .
O005 O 0.4687(3) 0.60606(18) 0.82491(12) 0.0636(6) Uani 1 1 d . . . . .
O006 O 0.6207(2) 0.4490(2) 0.70618(13) 0.0649(6) Uani 1 1 d . . . . .
O007 O 0.0505(2) 0.37318(19) 0.82309(12) 0.0601(5) Uani 1 1 d . . . . .
C008 C 0.4082(3) 0.5276(2) 0.79328(15) 0.0453(6) Uani 1 1 d . . . . .
C009 C 0.5356(3) 0.4216(2) 0.65605(15) 0.0443(6) Uani 1 1 d . . . . .
C00A C 0.3263(3) 0.53446(19) 0.71762(14) 0.0406(5) Uani 1 1 d . . . . .
H00A H 0.2194 0.5289 0.7290 0.049 Uiso 1 1 calc R . . . .
C00B C 0.3656(3) 0.4383(2) 0.66331(14) 0.0389(5) Uani 1 1 d . . . . .
C00C C 0.3042(3) 0.3276(2) 0.69510(16) 0.0433(6) Uani 1 1 d . . . . .
H00C H 0.3348 0.2647 0.6614 0.052 Uiso 1 1 calc R . . . .
C00D C 0.3014(3) 0.5981(2) 0.59404(16) 0.0467(6) Uani 1 1 d . . . . .
C00E C 0.0986(4) 0.2866(2) 0.77396(18) 0.0530(6) Uani 1 1 d . . . . .
H00E H 0.0193 0.2302 0.7670 0.064 Uiso 1 1 calc R . . . .
C00F C 0.3898(4) 0.4125(3) 0.83072(16) 0.0522(6) Uani 1 1 d . . . . .
H00B H 0.3069 0.4177 0.8668 0.063 Uiso 1 1 calc R . . . .
H00D H 0.4786 0.3980 0.8613 0.063 Uiso 1 1 calc R . . . .
C00G C 0.3627(3) 0.3067(2) 0.77862(17) 0.0478(6) Uani 1 1 d . . . . .
H00G H 0.4547 0.2619 0.7761 0.057 Uiso 1 1 calc R . . . .
C00H C 0.7275(3) 0.3309(3) 0.58342(19) 0.0587(7) Uani 1 1 d . . . . .
H00H H 0.7611 0.2998 0.6332 0.070 Uiso 1 1 calc R . . . .
C00I C 0.2358(4) 0.2318(2) 0.80855(18) 0.0570(7) Uani 1 1 d . . . . .
H00F H 0.2469 0.1542 0.7906 0.068 Uiso 1 1 calc R . . . .
H00I H 0.2318 0.2322 0.8648 0.068 Uiso 1 1 calc R . . . .
C00J C 0.1447(4) 0.6350(3) 0.5775(2) 0.0677(9) Uani 1 1 d . . . . .
H00J H 0.1134 0.6047 0.5284 0.101 Uiso 1 1 calc GR . . . .
H00K H 0.1404 0.7163 0.5758 0.101 Uiso 1 1 calc GR . . . .
H00L H 0.0798 0.6077 0.6177 0.101 Uiso 1 1 calc GR . . . .
C00K C 0.4168(5) 0.6439(3) 0.5381(2) 0.0727(9) Uani 1 1 d . . . . .
H00M H 0.5131 0.6136 0.5511 0.109 Uiso 1 1 calc GR . . . .
H00N H 0.4196 0.7252 0.5417 0.109 Uiso 1 1 calc GR . . . .
H00O H 0.3910 0.6221 0.4861 0.109 Uiso 1 1 calc GR . . . .
C00L C 0.7225(5) 0.2376(4) 0.5245(2) 0.0806(11) Uani 1 1 d . . . . .
H00P H 0.6540 0.1800 0.5414 0.121 Uiso 1 1 calc GR . . . .
H00Q H 0.8202 0.2052 0.5189 0.121 Uiso 1 1 calc GR . . . .
H00R H 0.6901 0.2676 0.4755 0.121 Uiso 1 1 calc GR . . . .
C00M C -0.0874(5) 0.4231(4) 0.7994(2) 0.0777(10) Uani 1 1 d . . . . .
H00S H -0.1633 0.3649 0.7942 0.093 Uiso 1 1 calc R . . . .
H00T H -0.0753 0.4600 0.7494 0.093 Uiso 1 1 calc R . . . .
C00N C 0.8261(5) 0.4277(4) 0.5614(3) 0.0809(11) Uani 1 1 d . . . . .
H00U H 0.7969 0.4562 0.5114 0.121 Uiso 1 1 calc GR . . . .
H00V H 0.9278 0.4023 0.5593 0.121 Uiso 1 1 calc GR . . . .
H00W H 0.8170 0.4870 0.5993 0.121 Uiso 1 1 calc GR . . . .
C00O C -0.1328(8) 0.5060(6) 0.8578(3) 0.126(2) Uani 1 1 d . . . . .
H00X H -0.2157 0.5493 0.8386 0.190 Uiso 1 1 calc GR . . . .
H00Y H -0.0508 0.5560 0.8688 0.190 Uiso 1 1 calc GR . . . .
H H -0.1616 0.4673 0.9045 0.190 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00B 1.411(3) . ?
O001 C00D 1.439(3) . ?
O002 C00A 1.405(3) . ?
O002 C00D 1.443(3) . ?
O003 C00C 1.433(3) . ?
O003 C00E 1.422(4) . ?
O004 C009 1.315(3) . ?
O004 C00H 1.472(3) . ?
O005 C008 1.203(3) . ?
O006 C009 1.197(3) . ?
O007 C00E 1.394(4) . ?
O007 C00M 1.428(4) . ?
C008 C00A 1.498(3) . ?
C008 C00F 1.511(4) . ?
C009 C00B 1.541(3) . ?
C00A H00A 0.9800 . ?
C00A C00B 1.511(3) . ?
C00B C00C 1.519(3) . ?
C00C H00C 0.9800 . ?
C00C C00G 1.551(4) . ?
C00D C00J 1.497(4) . ?
C00D C00K 1.513(4) . ?
C00E H00E 0.9800 . ?
C00E C00I 1.512(4) . ?
C00F H00B 0.9700 . ?
C00F H00D 0.9700 . ?
C00F C00G 1.555(4) . ?
C00G H00G 0.9800 . ?
C00G C00I 1.530(4) . ?
C00H H00H 0.9800 . ?
C00H C00L 1.498(5) . ?
C00H C00N 1.492(5) . ?
C00I H00F 0.9700 . ?
C00I H00I 0.9700 . ?
C00J H00J 0.9600 . ?
C00J H00K 0.9600 . ?
C00J H00L 0.9600 . ?
C00K H00M 0.9600 . ?
C00K H00N 0.9600 . ?
C00K H00O 0.9600 . ?
C00L H00P 0.9600 . ?
C00L H00Q 0.9600 . ?
C00L H00R 0.9600 . ?
C00M H00S 0.9700 . ?
C00M H00T 0.9700 . ?
C00M C00O 1.461(6) . ?
C00N H00U 0.9600 . ?
C00N H00V 0.9600 . ?
C00N H00W 0.9600 . ?
C00O H00X 0.9600 . ?
C00O H00Y 0.9600 . ?
C00O H 0.9600 . ?

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
C00B O001 C00D 107.84(18) . . ?
C00A O002 C00D 105.55(17) . . ?
C00E O003 C00C 110.0(2) . . ?
C009 O004 C00H 117.1(2) . . ?
C00E O007 C00M 113.3(3) . . ?
O005 C008 C00A 125.0(3) . . ?
O005 C008 C00F 123.1(3) . . ?
C00A C008 C00F 111.5(2) . . ?
O004 C009 C00B 111.9(2) . . ?
O006 C009 O004 125.6(3) . . ?
O006 C009 C00B 122.5(2) . . ?
O002 C00A C008 118.3(2) . . ?
O002 C00A H00A 107.5 . . ?
O002 C00A C00B 102.86(18) . . ?
C008 C00A H00A 107.5 . . ?
C008 C00A C00B 112.6(2) . . ?
C00B C00A H00A 107.5 . . ?
O001 C00B C009 111.3(2) . . ?
O001 C00B C00A 101.76(19) . . ?
O001 C00B C00C 116.0(2) . . ?
C00A C00B C009 112.1(2) . . ?
C00A C00B C00C 109.72(19) . . ?
C00C C00B C009 106.1(2) . . ?
O003 C00C C00B 111.6(2) . . ?
O003 C00C H00C 109.6 . . ?
O003 C00C C00G 106.1(2) . . ?
C00B C00C H00C 109.6 . . ?
C00B C00C C00G 110.4(2) . . ?
C00G C00C H00C 109.6 . . ?
O001 C00D O002 106.3(2) . . ?
O001 C00D C00J 107.3(2) . . ?
O001 C00D C00K 109.9(3) . . ?
O002 C00D C00J 111.5(3) . . ?
O002 C00D C00K 107.0(2) . . ?
C00J C00D C00K 114.6(3) . . ?
O003 C00E H00E 110.3 . . ?
O003 C00E C00I 105.5(2) . . ?
O007 C00E O003 111.4(2) . . ?
O007 C00E H00E 110.3 . . ?
O007 C00E C00I 109.0(2) . . ?
C00I C00E H00E 110.3 . . ?
C008 C00F H00B 107.5 . . ?
C008 C00F H00D 107.5 . . ?
C008 C00F C00G 119.4(2) . . ?
H00B C00F H00D 107.0 . . ?
C00G C00F H00B 107.5 . . ?
C00G C00F H00D 107.5 . . ?
C00C C00G C00F 117.5(2) . . ?
C00C C00G H00G 109.1 . . ?
C00F C00G H00G 109.1 . . ?
C00I C00G C00C 98.8(2) . . ?
C00I C00G C00F 112.6(2) . . ?
C00I C00G H00G 109.1 . . ?
O004 C00H H00H 109.0 . . ?
O004 C00H C00L 105.1(3) . . ?
O004 C00H C00N 110.5(3) . . ?
C00L C00H H00H 109.0 . . ?
C00N C00H H00H 109.0 . . ?
C00N C00H C00L 114.0(3) . . ?
C00E C00I C00G 103.0(2) . . ?
C00E C00I H00F 111.2 . . ?
C00E C00I H00I 111.2 . . ?
C00G C00I H00F 111.2 . . ?
C00G C00I H00I 111.2 . . ?
H00F C00I H00I 109.1 . . ?
C00D C00J H00J 109.5 . . ?
C00D C00J H00K 109.5 . . ?
C00D C00J H00L 109.5 . . ?
H00J C00J H00K 109.5 . . ?
H00J C00J H00L 109.5 . . ?
H00K C00J H00L 109.5 . . ?
C00D C00K H00M 109.5 . . ?
C00D C00K H00N 109.5 . . ?
C00D C00K H00O 109.5 . . ?
H00M C00K H00N 109.5 . . ?
H00M C00K H00O 109.5 . . ?
H00N C00K H00O 109.5 . . ?
C00H C00L H00P 109.5 . . ?
C00H C00L H00Q 109.5 . . ?
C00H C00L H00R 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
H00P C00L H00R 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
O007 C00M H00S 110.0 . . ?
O007 C00M H00T 110.0 . . ?
O007 C00M C00O 108.6(4) . . ?
H00S C00M H00T 108.3 . . ?
C00O C00M H00S 110.0 . . ?
C00O C00M H00T 110.0 . . ?
C00H C00N H00U 109.5 . . ?
C00H C00N H00V 109.5 . . ?
C00H C00N H00W 109.5 . . ?
H00U C00N H00V 109.5 . . ?
H00U C00N H00W 109.5 . . ?
H00V C00N H00W 109.5 . . ?
C00M C00O H00X 109.5 . . ?
C00M C00O H00Y 109.5 . . ?
C00M C00O H 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
H00X C00O H 109.5 . . ?
H00Y C00O H 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
O001 C00B C00C O003 -52.8(3) . . . . ?
O001 C00B C00C C00G -170.5(2) . . . . ?
O002 C00A C00B O001 -39.3(2) . . . . ?
O002 C00A C00B C009 79.7(2) . . . . ?
O002 C00A C00B C00C -162.7(2) . . . . ?
O003 C00C C00G C00F -88.1(3) . . . . ?
O003 C00C C00G C00I 33.1(2) . . . . ?
O003 C00E C00I C00G 33.6(3) . . . . ?
O004 C009 C00B O001 -44.2(3) . . . . ?
O004 C009 C00B C00A -157.4(2) . . . . ?
O004 C009 C00B C00C 82.8(3) . . . . ?
O005 C008 C00A O002 14.9(4) . . . . ?
O005 C008 C00A C00B 134.7(3) . . . . ?
O005 C008 C00F C00G -158.8(3) . . . . ?
O006 C009 C00B O001 139.1(3) . . . . ?
O006 C009 C00B C00A 25.9(4) . . . . ?
O006 C009 C00B C00C -93.8(3) . . . . ?
O007 C00E C00I C00G -86.2(3) . . . . ?
C008 C00A C00B O001 -167.7(2) . . . . ?
C008 C00A C00B C009 -48.7(3) . . . . ?
C008 C00A C00B C00C 68.9(3) . . . . ?
C008 C00F C00G C00C -19.9(4) . . . . ?
C008 C00F C00G C00I -133.6(3) . . . . ?
C009 O004 C00H C00L 157.4(3) . . . . ?
C009 O004 C00H C00N -79.2(3) . . . . ?
C009 C00B C00C O003 -176.9(2) . . . . ?
C009 C00B C00C C00G 65.3(2) . . . . ?
C00A O002 C00D O001 -19.0(3) . . . . ?
C00A O002 C00D C00J 97.6(3) . . . . ?
C00A O002 C00D C00K -136.4(3) . . . . ?
C00A C008 C00F C00G 28.2(4) . . . . ?
C00A C00B C00C O003 61.8(3) . . . . ?
C00A C00B C00C C00G -55.9(3) . . . . ?
C00B O001 C00D O002 -6.8(3) . . . . ?
C00B O001 C00D C00J -126.2(2) . . . . ?
C00B O001 C00D C00K 108.6(3) . . . . ?
C00B C00C C00G C00F 33.0(3) . . . . ?
C00B C00C C00G C00I 154.2(2) . . . . ?
C00C O003 C00E O007 105.9(3) . . . . ?
C00C O003 C00E C00I -12.2(3) . . . . ?
C00C C00G C00I C00E -39.5(3) . . . . ?
C00D O001 C00B C009 -91.8(2) . . . . ?
C00D O001 C00B C00A 27.8(2) . . . . ?
C00D O001 C00B C00C 146.8(2) . . . . ?
C00D O002 C00A C008 160.4(2) . . . . ?
C00D O002 C00A C00B 35.7(2) . . . . ?
C00E O003 C00C C00B -134.1(2) . . . . ?
C00E O003 C00C C00G -13.8(3) . . . . ?
C00E O007 C00M C00O 175.7(4) . . . . ?
C00F C008 C00A O002 -172.2(2) . . . . ?
C00F C008 C00A C00B -52.4(3) . . . . ?
C00F C00G C00I C00E 85.2(3) . . . . ?
C00H O004 C009 O006 6.6(4) . . . . ?
C00H O004 C009 C00B -169.9(2) . . . . ?
C00M O007 C00E O003 69.8(3) . . . . ?
C00M O007 C00E C00I -174.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-09-16
_olex2_submission_special_instructions 'No special instructions were received'
