# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_wangluf0603
_audit_creation_date             2013-06-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H24 O6'
_chemical_formula_sum            'C17 H24 O6'
_chemical_formula_weight         324.36
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.9911(9)
_cell_length_b                   10.5635(5)
_cell_length_c                   12.5742(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.220(6)
_cell_angle_gamma                90.00
_cell_volume                     1665.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    294.73(10)
_cell_measurement_theta_max      26.5330
_cell_measurement_theta_min      3.7580
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6262
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.26
_diffrn_ambient_temperature      294.73(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8746
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  -99.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075  -19.0000   30.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075   57.0000   60.0000 77
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0128346000
_diffrn_orient_matrix_UB_12      -0.0183883000
_diffrn_orient_matrix_UB_13      0.0561372000
_diffrn_orient_matrix_UB_21      0.0551224000
_diffrn_orient_matrix_UB_22      0.0074948000
_diffrn_orient_matrix_UB_23      0.0034330000
_diffrn_orient_matrix_UB_31      -0.0027616000
_diffrn_orient_matrix_UB_32      0.0641227000
_diffrn_orient_matrix_UB_33      0.0156659000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2390
_reflns_number_total             3273
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59146(10) 0.58609(13) 0.42210(11) 0.0457(4) Uani 1 1 d . . .
O2 O 0.94917(13) 0.62267(15) 0.44732(15) 0.0632(5) Uani 1 1 d . . .
O3 O 0.86515(12) 0.85487(14) 0.54796(13) 0.0564(4) Uani 1 1 d . . .
O4 O 0.82780(11) 0.84419(13) 0.36411(12) 0.0481(4) Uani 1 1 d . . .
O5 O 0.56083(12) 0.82428(14) 0.27677(13) 0.0584(4) Uani 1 1 d . . .
O6 O 0.63031(12) 0.96932(13) 0.40426(13) 0.0565(4) Uani 1 1 d . . .
C1 C 0.68436(15) 0.62866(17) 0.39156(15) 0.0358(4) Uani 1 1 d . . .
H1 H 0.6687 0.6345 0.3111 0.043 Uiso 1 1 calc R . .
C2 C 0.69767(14) 0.76407(17) 0.44226(15) 0.0346(4) Uani 1 1 d . . .
C3 C 0.66037(17) 0.74656(19) 0.54789(17) 0.0447(5) Uani 1 1 d . . .
H3A H 0.7194 0.7563 0.6131 0.054 Uiso 1 1 calc R . .
H3B H 0.6052 0.8073 0.5510 0.054 Uiso 1 1 calc R . .
C4 C 0.61685(17) 0.6116(2) 0.53875(16) 0.0468(5) Uani 1 1 d . . .
H4 H 0.5523 0.6076 0.5651 0.056 Uiso 1 1 calc R . .
C5 C 0.69795(19) 0.5159(2) 0.59867(18) 0.0543(6) Uani 1 1 d . . .
H5A H 0.6684 0.4313 0.5846 0.065 Uiso 1 1 calc R . .
H5B H 0.7145 0.5313 0.6774 0.065 Uiso 1 1 calc R . .
C6 C 0.79954(18) 0.5251(2) 0.56010(17) 0.0509(5) Uani 1 1 d . . .
H6A H 0.8444 0.4524 0.5868 0.061 Uiso 1 1 calc R . .
H6B H 0.8386 0.6006 0.5910 0.061 Uiso 1 1 calc R . .
C7 C 0.77475(16) 0.53037(18) 0.43468(16) 0.0416(5) Uani 1 1 d . . .
C8 C 0.7388(2) 0.4024(2) 0.3784(2) 0.0624(7) Uani 1 1 d . . .
H8A H 0.6620 0.4025 0.3478 0.075 Uiso 1 1 calc R . .
H8B H 0.7569 0.3347 0.4322 0.075 Uiso 1 1 calc R . .
C9 C 0.79448(19) 0.3798(2) 0.28559(19) 0.0539(6) Uani 1 1 d . . .
C10 C 0.8703(3) 0.4920(3) 0.2930(2) 0.0787(8) Uani 1 1 d . . .
H10A H 0.9408 0.4624 0.2923 0.094 Uiso 1 1 calc R . .
H10B H 0.8445 0.5482 0.2308 0.094 Uiso 1 1 calc R . .
C11 C 0.87502(18) 0.55932(19) 0.39696(18) 0.0461(5) Uani 1 1 d . . .
C12 C 0.7136(3) 0.3766(4) 0.1741(3) 0.1067(12) Uani 1 1 d . . .
H12A H 0.6644 0.3085 0.1724 0.160 Uiso 1 1 calc R . .
H12B H 0.7499 0.3640 0.1175 0.160 Uiso 1 1 calc R . .
H12C H 0.6755 0.4554 0.1618 0.160 Uiso 1 1 calc R . .
C13 C 0.8557(3) 0.2576(3) 0.3037(3) 0.0978(11) Uani 1 1 d . . .
H13A H 0.9085 0.2606 0.3733 0.147 Uiso 1 1 calc R . .
H13B H 0.8903 0.2456 0.2457 0.147 Uiso 1 1 calc R . .
H13C H 0.8077 0.1887 0.3037 0.147 Uiso 1 1 calc R . .
C14 C 0.80707(15) 0.82480(17) 0.46151(16) 0.0380(4) Uani 1 1 d . . .
C15 C 0.93006(19) 0.9005(3) 0.3671(2) 0.0738(8) Uani 1 1 d . . .
H15A H 0.9391 0.9039 0.2938 0.111 Uiso 1 1 calc R . .
H15B H 0.9860 0.8503 0.4129 0.111 Uiso 1 1 calc R . .
H15C H 0.9329 0.9847 0.3965 0.111 Uiso 1 1 calc R . .
C16 C 0.62059(15) 0.85260(18) 0.36271(17) 0.0404(5) Uani 1 1 d . . .
C17 C 0.5650(2) 1.0666(2) 0.3395(2) 0.0664(7) Uani 1 1 d . . .
H17A H 0.5756 1.0673 0.2668 0.100 Uiso 1 1 calc R . .
H17B H 0.5846 1.1474 0.3738 0.100 Uiso 1 1 calc R . .
H17C H 0.4913 1.0499 0.3349 0.100 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.432(2) . ?
O1 C4 1.442(2) . ?
O2 C11 1.207(3) . ?
O3 C14 1.192(2) . ?
O4 C14 1.337(2) . ?
O4 C15 1.447(3) . ?
O5 C16 1.191(2) . ?
O6 C16 1.332(2) . ?
O6 C17 1.441(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.557(3) . ?
C1 C7 1.555(3) . ?
C2 C3 1.540(3) . ?
C2 C14 1.520(3) . ?
C2 C16 1.534(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.526(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.526(3) . ?
C7 C8 1.540(3) . ?
C7 C11 1.530(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.544(3) . ?
C9 C10 1.528(4) . ?
C9 C12 1.515(4) . ?
C9 C13 1.502(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.475(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C1 O1 C4 103.30(14) . . ?
C14 O4 C15 116.34(18) . . ?
C16 O6 C17 117.24(17) . . ?
O1 C1 H1 109.6 . . ?
O1 C1 C2 100.93(14) . . ?
O1 C1 C7 108.03(15) . . ?
C2 C1 H1 109.6 . . ?
C7 C1 H1 109.6 . . ?
C7 C1 C2 118.57(15) . . ?
C3 C2 C1 102.51(15) . . ?
C14 C2 C1 116.85(15) . . ?
C14 C2 C3 113.97(16) . . ?
C14 C2 C16 105.65(15) . . ?
C16 C2 C1 108.05(14) . . ?
C16 C2 C3 109.66(15) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.97(15) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
O1 C4 C3 103.46(15) . . ?
O1 C4 H4 110.4 . . ?
O1 C4 C5 108.98(16) . . ?
C3 C4 H4 110.4 . . ?
C5 C4 C3 113.06(18) . . ?
C5 C4 H4 110.4 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.29(17) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.46(18) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 C1 108.65(16) . . ?
C6 C7 C8 113.54(17) . . ?
C6 C7 C11 111.22(17) . . ?
C8 C7 C1 108.41(17) . . ?
C11 C7 C1 112.65(15) . . ?
C11 C7 C8 102.31(17) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C7 C8 C9 109.70(19) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C10 C9 C8 104.86(18) . . ?
C12 C9 C8 110.7(2) . . ?
C12 C9 C10 110.7(2) . . ?
C13 C9 C8 110.7(2) . . ?
C13 C9 C10 110.4(2) . . ?
C13 C9 C12 109.4(2) . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 C9 107.7(2) . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
O2 C11 C7 125.1(2) . . ?
O2 C11 C10 125.0(2) . . ?
C10 C11 C7 109.7(2) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 124.26(19) . . ?
O3 C14 C2 126.82(19) . . ?
O4 C14 C2 108.88(16) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 O6 124.07(18) . . ?
O5 C16 C2 126.65(18) . . ?
O6 C16 C2 109.28(16) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 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
_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 C3 34.66(17) . . . . ?
O1 C1 C2 C14 160.02(15) . . . . ?
O1 C1 C2 C16 -81.11(16) . . . . ?
O1 C1 C7 C6 -61.95(19) . . . . ?
O1 C1 C7 C8 61.87(19) . . . . ?
O1 C1 C7 C11 174.35(15) . . . . ?
O1 C4 C5 C6 60.4(2) . . . . ?
C1 O1 C4 C3 46.77(18) . . . . ?
C1 O1 C4 C5 -73.78(19) . . . . ?
C1 C2 C3 C4 -7.18(19) . . . . ?
C1 C2 C14 O3 -116.9(2) . . . . ?
C1 C2 C14 O4 65.3(2) . . . . ?
C1 C2 C16 O5 -0.2(3) . . . . ?
C1 C2 C16 O6 179.94(16) . . . . ?
C1 C7 C8 C9 102.5(2) . . . . ?
C1 C7 C11 O2 91.3(2) . . . . ?
C1 C7 C11 C10 -92.1(2) . . . . ?
C2 C1 C7 C6 51.9(2) . . . . ?
C2 C1 C7 C8 175.72(16) . . . . ?
C2 C1 C7 C11 -71.8(2) . . . . ?
C2 C3 C4 O1 -22.6(2) . . . . ?
C2 C3 C4 C5 95.14(19) . . . . ?
C3 C2 C14 O3 2.5(3) . . . . ?
C3 C2 C14 O4 -175.33(15) . . . . ?
C3 C2 C16 O5 -111.2(2) . . . . ?
C3 C2 C16 O6 69.0(2) . . . . ?
C3 C4 C5 C6 -54.1(2) . . . . ?
C4 O1 C1 C2 -50.85(17) . . . . ?
C4 O1 C1 C7 74.26(17) . . . . ?
C4 C5 C6 C7 -46.9(2) . . . . ?
C5 C6 C7 C1 47.0(2) . . . . ?
C5 C6 C7 C8 -73.7(2) . . . . ?
C5 C6 C7 C11 171.57(17) . . . . ?
C6 C7 C8 C9 -136.6(2) . . . . ?
C6 C7 C11 O2 -31.0(3) . . . . ?
C6 C7 C11 C10 145.7(2) . . . . ?
C7 C1 C2 C3 -82.99(19) . . . . ?
C7 C1 C2 C14 42.4(2) . . . . ?
C7 C1 C2 C16 161.24(16) . . . . ?
C7 C8 C9 C10 4.0(3) . . . . ?
C7 C8 C9 C12 -115.4(3) . . . . ?
C7 C8 C9 C13 123.1(2) . . . . ?
C8 C7 C11 O2 -152.5(2) . . . . ?
C8 C7 C11 C10 24.1(2) . . . . ?
C8 C9 C10 C11 11.2(3) . . . . ?
C9 C10 C11 O2 153.9(2) . . . . ?
C9 C10 C11 C7 -22.8(3) . . . . ?
C11 C7 C8 C9 -16.7(2) . . . . ?
C12 C9 C10 C11 130.6(3) . . . . ?
C13 C9 C10 C11 -108.1(3) . . . . ?
C14 C2 C3 C4 -134.41(17) . . . . ?
C14 C2 C16 O5 125.5(2) . . . . ?
C14 C2 C16 O6 -54.3(2) . . . . ?
C15 O4 C14 O3 2.8(3) . . . . ?
C15 O4 C14 C2 -179.30(17) . . . . ?
C16 C2 C3 C4 107.42(17) . . . . ?
C16 C2 C14 O3 122.9(2) . . . . ?
C16 C2 C14 O4 -54.88(18) . . . . ?
C17 O6 C16 O5 -0.9(3) . . . . ?
C17 O6 C16 C2 178.92(18) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 988543'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_wanglf0523
_audit_creation_date             2013-05-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H24 O7'
_chemical_formula_sum            'C17 H24 O7'
_chemical_formula_weight         340.36
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9441(5)
_cell_length_b                   13.9862(7)
_cell_length_c                   11.3875(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.729(5)
_cell_angle_gamma                90.00
_cell_volume                     1717.99(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    295.71(10)
_cell_measurement_theta_max      23.5230
_cell_measurement_theta_min      3.7420
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5953
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_temperature      295.71(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9769
_diffrn_measured_fraction_theta_max 0.8686
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   54.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -38.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   64.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -99.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -99.0000  -30.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0651365000
_diffrn_orient_matrix_UB_12      -0.0007085000
_diffrn_orient_matrix_UB_13      -0.0190005000
_diffrn_orient_matrix_UB_21      -0.0004351000
_diffrn_orient_matrix_UB_22      -0.0500439000
_diffrn_orient_matrix_UB_23      0.0099775000
_diffrn_orient_matrix_UB_31      -0.0091268000
_diffrn_orient_matrix_UB_32      0.0082540000
_diffrn_orient_matrix_UB_33      0.0593797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2033
_reflns_number_total             3198
_reflns_odcompleteness_completeness 97.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+0.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C5(H5A,H5B), C12(H12A,H12B), C4(H4A,H4B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.71077(15) 0.72641(12) 0.24017(14) 0.0348(5) Uani 1 1 d . . .
O7 O 0.40953(19) 0.70297(16) -0.11132(16) 0.0564(6) Uani 1 1 d . . .
H7 H 0.3447 0.7229 -0.1503 0.085 Uiso 1 1 calc R . .
O6 O 0.36888(18) 0.81407(16) 0.01581(15) 0.0521(6) Uani 1 1 d . . .
O4 O 0.34329(17) 0.85992(16) 0.25297(16) 0.0512(6) Uani 1 1 d . . .
O2 O 0.49391(18) 0.80624(16) 0.47788(16) 0.0532(6) Uani 1 1 d . . .
O1 O 0.6334(2) 0.88815(18) 0.39845(17) 0.0690(7) Uani 1 1 d . . .
O3 O 0.3066(2) 0.70361(18) 0.2222(2) 0.0687(7) Uani 1 1 d . . .
C7 C 0.5963(2) 0.77277(18) 0.1847(2) 0.0297(6) Uani 1 1 d . . .
C14 C 0.6296(2) 0.87273(18) 0.1470(2) 0.0313(6) Uani 1 1 d . . .
H14A H 0.6889 0.9024 0.2092 0.038 Uiso 1 1 calc R . .
H14B H 0.5561 0.9126 0.1313 0.038 Uiso 1 1 calc R . .
C13 C 0.6868(2) 0.8599(2) 0.0316(2) 0.0370(7) Uani 1 1 d . . .
C6 C 0.5575(2) 0.71850(18) 0.0628(2) 0.0306(6) Uani 1 1 d . . .
C17 C 0.4351(2) 0.7517(2) -0.0090(2) 0.0353(6) Uani 1 1 d . . .
C5 C 0.5515(3) 0.60928(19) 0.0739(2) 0.0397(7) Uani 1 1 d . . .
H5A H 0.4714 0.5916 0.0930 0.048 Uiso 1 1 calc R . .
H5B H 0.5583 0.5808 -0.0024 0.048 Uiso 1 1 calc R . .
C12 C 0.6619(2) 0.75393(19) -0.0031(2) 0.0360(7) Uani 1 1 d . . .
H12A H 0.7364 0.7162 0.0204 0.043 Uiso 1 1 calc R . .
H12B H 0.6362 0.7481 -0.0886 0.043 Uiso 1 1 calc R . .
C4 C 0.6535(3) 0.5684(2) 0.1692(2) 0.0439(7) Uani 1 1 d . . .
H4A H 0.6303 0.5049 0.1918 0.053 Uiso 1 1 calc R . .
H4B H 0.7302 0.5632 0.1375 0.053 Uiso 1 1 calc R . .
C3 C 0.6725(3) 0.63308(19) 0.2772(2) 0.0408(7) Uani 1 1 d . . .
H3 H 0.7364 0.6066 0.3394 0.049 Uiso 1 1 calc R . .
C1 C 0.5174(2) 0.7579(2) 0.2857(2) 0.0351(6) Uani 1 1 d . . .
C8 C 0.5566(3) 0.8270(2) 0.3907(2) 0.0391(7) Uani 1 1 d . . .
C10 C 0.3769(3) 0.7688(2) 0.2482(2) 0.0428(7) Uani 1 1 d . . .
C2 C 0.5549(3) 0.6545(2) 0.3280(2) 0.0444(7) Uani 1 1 d . . .
H2A H 0.5709 0.6510 0.4143 0.053 Uiso 1 1 calc R . .
H2B H 0.4898 0.6094 0.2978 0.053 Uiso 1 1 calc R . .
C15 C 0.8260(3) 0.8803(2) 0.0563(3) 0.0532(8) Uani 1 1 d . . .
H15A H 0.8395 0.9473 0.0713 0.080 Uiso 1 1 calc R . .
H15B H 0.8619 0.8619 -0.0116 0.080 Uiso 1 1 calc R . .
H15C H 0.8640 0.8444 0.1247 0.080 Uiso 1 1 calc R . .
C16 C 0.6252(3) 0.9270(2) -0.0674(2) 0.0523(8) Uani 1 1 d . . .
H16A H 0.5379 0.9140 -0.0847 0.078 Uiso 1 1 calc R . .
H16B H 0.6610 0.9170 -0.1378 0.078 Uiso 1 1 calc R . .
H16C H 0.6382 0.9922 -0.0418 0.078 Uiso 1 1 calc R . .
C11 C 0.2141(3) 0.8815(3) 0.2126(3) 0.0756(12) Uani 1 1 d . . .
H11A H 0.1946 0.8726 0.1279 0.113 Uiso 1 1 calc R . .
H11B H 0.1981 0.9467 0.2317 0.113 Uiso 1 1 calc R . .
H11C H 0.1638 0.8397 0.2512 0.113 Uiso 1 1 calc R . .
C9 C 0.5190(3) 0.8653(3) 0.5841(2) 0.0602(9) Uani 1 1 d . . .
H9A H 0.4864 0.9283 0.5661 0.090 Uiso 1 1 calc R . .
H9B H 0.6069 0.8690 0.6108 0.090 Uiso 1 1 calc R . .
H9C H 0.4803 0.8375 0.6456 0.090 Uiso 1 1 calc R . .


_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
O5 C7 1.457(3) . ?
O5 C3 1.455(3) . ?
O7 H7 0.8200 . ?
O7 C17 1.338(3) . ?
O6 C17 1.198(3) . ?
O4 C10 1.330(3) . ?
O4 C11 1.443(3) . ?
O2 C8 1.331(3) . ?
O2 C9 1.452(3) . ?
O1 C8 1.191(3) . ?
O3 C10 1.198(3) . ?
C7 C14 1.525(3) . ?
C7 C6 1.576(3) . ?
C7 C1 1.564(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.558(3) . ?
C13 C12 1.546(4) . ?
C13 C15 1.528(4) . ?
C13 C16 1.534(4) . ?
C6 C17 1.519(3) . ?
C6 C5 1.535(4) . ?
C6 C12 1.551(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.530(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.513(3) . ?
C3 H3 0.9800 . ?
C3 C2 1.528(4) . ?
C1 C8 1.542(4) . ?
C1 C10 1.533(4) . ?
C1 C2 1.557(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C3 O5 C7 104.88(18) . . ?
C17 O7 H7 109.5 . . ?
C10 O4 C11 116.8(3) . . ?
C8 O2 C9 116.6(2) . . ?
O5 C7 C14 107.54(19) . . ?
O5 C7 C6 104.58(19) . . ?
O5 C7 C1 99.37(17) . . ?
C14 C7 C6 103.62(19) . . ?
C14 C7 C1 121.1(2) . . ?
C1 C7 C6 118.9(2) . . ?
C7 C14 H14A 110.5 . . ?
C7 C14 H14B 110.5 . . ?
C7 C14 C13 106.3(2) . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C12 C13 C14 104.3(2) . . ?
C15 C13 C14 110.7(2) . . ?
C15 C13 C12 110.7(2) . . ?
C15 C13 C16 108.8(2) . . ?
C16 C13 C14 111.1(2) . . ?
C16 C13 C12 111.2(2) . . ?
C17 C6 C7 114.1(2) . . ?
C17 C6 C5 107.6(2) . . ?
C17 C6 C12 107.3(2) . . ?
C5 C6 C7 114.6(2) . . ?
C5 C6 C12 113.8(2) . . ?
C12 C6 C7 99.28(19) . . ?
O7 C17 C6 110.4(2) . . ?
O6 C17 O7 122.0(2) . . ?
O6 C17 C6 127.5(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.2(2) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C13 C12 C6 107.2(2) . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C6 C12 H12A 110.3 . . ?
C6 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 C5 109.7(2) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
O5 C3 C4 107.9(2) . . ?
O5 C3 H3 110.2 . . ?
O5 C3 C2 103.7(2) . . ?
C4 C3 H3 110.2 . . ?
C4 C3 C2 114.6(2) . . ?
C2 C3 H3 110.2 . . ?
C8 C1 C7 111.8(2) . . ?
C8 C1 C2 108.6(2) . . ?
C10 C1 C7 115.7(2) . . ?
C10 C1 C8 106.8(2) . . ?
C10 C1 C2 112.2(2) . . ?
C2 C1 C7 101.7(2) . . ?
O2 C8 C1 109.3(2) . . ?
O1 C8 O2 123.2(3) . . ?
O1 C8 C1 127.5(3) . . ?
O4 C10 C1 110.8(3) . . ?
O3 C10 O4 124.7(3) . . ?
O3 C10 C1 124.4(3) . . ?
C3 C2 C1 105.1(2) . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
O5 C7 C14 C13 76.8(2) . . . . ?
O5 C7 C6 C17 177.03(19) . . . . ?
O5 C7 C6 C5 52.3(3) . . . . ?
O5 C7 C6 C12 -69.2(2) . . . . ?
O5 C7 C1 C8 75.9(2) . . . . ?
O5 C7 C1 C10 -161.7(2) . . . . ?
O5 C7 C1 C2 -39.8(2) . . . . ?
O5 C3 C2 C1 14.0(2) . . . . ?
C7 O5 C3 C4 80.3(2) . . . . ?
C7 O5 C3 C2 -41.6(2) . . . . ?
C7 C14 C13 C12 9.7(2) . . . . ?
C7 C14 C13 C15 -109.4(2) . . . . ?
C7 C14 C13 C16 129.6(2) . . . . ?
C7 C6 C17 O7 179.4(2) . . . . ?
C7 C6 C17 O6 1.6(4) . . . . ?
C7 C6 C5 C4 -37.4(3) . . . . ?
C7 C6 C12 C13 -37.9(2) . . . . ?
C7 C1 C8 O2 -175.0(2) . . . . ?
C7 C1 C8 O1 2.5(4) . . . . ?
C7 C1 C10 O4 -85.8(3) . . . . ?
C7 C1 C10 O3 96.6(3) . . . . ?
C7 C1 C2 C3 15.8(2) . . . . ?
C14 C7 C6 C17 -70.4(3) . . . . ?
C14 C7 C6 C5 164.9(2) . . . . ?
C14 C7 C6 C12 43.3(2) . . . . ?
C14 C7 C1 C8 -41.3(3) . . . . ?
C14 C7 C1 C10 81.2(3) . . . . ?
C14 C7 C1 C2 -156.9(2) . . . . ?
C14 C13 C12 C6 18.4(3) . . . . ?
C6 C7 C14 C13 -33.6(2) . . . . ?
C6 C7 C1 C8 -171.7(2) . . . . ?
C6 C7 C1 C10 -49.2(3) . . . . ?
C6 C7 C1 C2 72.7(3) . . . . ?
C6 C5 C4 C3 40.0(3) . . . . ?
C17 C6 C5 C4 -165.5(2) . . . . ?
C17 C6 C12 C13 81.1(2) . . . . ?
C5 C6 C17 O7 -52.3(3) . . . . ?
C5 C6 C17 O6 129.9(3) . . . . ?
C5 C6 C12 C13 -160.0(2) . . . . ?
C5 C4 C3 O5 -61.1(3) . . . . ?
C5 C4 C3 C2 53.8(3) . . . . ?
C12 C6 C17 O7 70.5(3) . . . . ?
C12 C6 C17 O6 -107.3(3) . . . . ?
C12 C6 C5 C4 75.9(3) . . . . ?
C4 C3 C2 C1 -103.3(2) . . . . ?
C3 O5 C7 C14 178.29(19) . . . . ?
C3 O5 C7 C6 -72.0(2) . . . . ?
C3 O5 C7 C1 51.3(2) . . . . ?
C1 C7 C14 C13 -170.2(2) . . . . ?
C1 C7 C6 C17 67.4(3) . . . . ?
C1 C7 C6 C5 -57.3(3) . . . . ?
C1 C7 C6 C12 -178.8(2) . . . . ?
C8 C1 C10 O4 39.3(3) . . . . ?
C8 C1 C10 O3 -138.3(3) . . . . ?
C8 C1 C2 C3 -102.1(2) . . . . ?
C10 C1 C8 O2 57.5(3) . . . . ?
C10 C1 C8 O1 -125.0(3) . . . . ?
C10 C1 C2 C3 140.2(2) . . . . ?
C2 C1 C8 O2 -63.7(3) . . . . ?
C2 C1 C8 O1 113.8(3) . . . . ?
C2 C1 C10 O4 158.1(2) . . . . ?
C2 C1 C10 O3 -19.5(4) . . . . ?
C15 C13 C12 C6 137.5(2) . . . . ?
C16 C13 C12 C6 -101.4(2) . . . . ?
C11 O4 C10 O3 -6.3(4) . . . . ?
C11 O4 C10 C1 176.1(2) . . . . ?
C9 O2 C8 O1 2.8(4) . . . . ?
C9 O2 C8 C1 -179.6(2) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 988544'
