data_global
_audit_creation_method                  'APEX3 v2018.1-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_P2_5
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                'C12 H16 O3'
_chemical_formula_sum                   'C12 H16 O3'
_chemical_formula_iupac                 ?
_chemical_formula_weight                208.25
_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                          9.314(8)
_cell_length_b                          10.597(9)
_cell_length_c                          20.626(18)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            2036.(3)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9882
_cell_measurement_theta_min             2.9144
_cell_measurement_theta_max             41.0256
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              block
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.220
_exptl_crystal_size_mid                 0.100
_exptl_crystal_size_min                 0.080
_exptl_crystal_density_diffrn           1.359
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    896

_exptl_absorpt_coefficient_mu           0.096
_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         0.94
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          ?
_diffrn_source_type                     'Ceramic x-ray tube'

_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength            0.71076
_diffrn_radiation_monochromator         
    'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type         'Bruker D8 QUEST ECO'
_diffrn_measurement_method              'phi omega scans'

_diffrn_detector_area_resol_mean        7.3910
_diffrn_detector 			'CMOS'
_diffrn_detector_type 			'PHOTON II'

_diffrn_reflns_number                   243361
_diffrn_reflns_av_R_equivalents         0.0515
_diffrn_reflns_av_unetI/netI            0.0229
_diffrn_reflns_theta_min                2.91
_diffrn_reflns_theta_max                41.13
_diffrn_reflns_theta_full               41.13
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full    0.997
_diffrn_reflns_limit_h_min              -17
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -19
_diffrn_reflns_limit_k_max              19
_diffrn_reflns_limit_l_min              -38
_diffrn_reflns_limit_l_max              38

_refine_special_details                 
;
;

_reflns_number_total                    13496
_reflns_number_gt                       11820
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0497
_refine_ls_R_factor_gt                  0.0383
_refine_ls_wR_factor_gt                 0.0917
_refine_ls_wR_factor_ref                0.0977
_refine_ls_goodness_of_fit_ref          1.116
_refine_ls_restrained_S_all             1.116
_refine_ls_number_reflns                13496
_refine_ls_number_parameters            399
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           refall
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0488P)²+0.2092P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          difmap
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.477
_refine_diff_density_min                -0.266
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details        
;
 Flack x determined using 3478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          0.08(10)

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'

_computing_data_collection              'Bruker Instrument Service vV6.2.9'
_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-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 882)'
_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 0.49217(8) 0.50453(8) 0.42725(4) 0.01735(13) Uani d . . . 1 . .
    C C2 0.58077(9) 0.46765(9) 0.47591(5) 0.01480(14) Uani d . . . 1 . .
    O O3 0.70896(8) 0.48625(9) 0.47303(4) 0.02146(15) Uani d . . . 1 . .
    C C5 0.34678(9) 0.46284(8) 0.51779(4) 0.01086(12) Uani d . . . 1 . .
    C C4 0.49528(10) 0.40660(9) 0.52975(4) 0.01376(13) Uani d . . . 1 . .
    H H4A 0.5411(19) 0.4258(17) 0.5702(9) 0.017(4) Uiso d . . . 1 . .
    H H4AB 0.4951(19) 0.3127(17) 0.5239(9) 0.019(4) Uiso d . . . 1 . .
    C C6 0.21376(10) 0.39198(9) 0.54081(4) 0.01348(13) Uani d . . . 1 . .
    H H6A 0.209(2) 0.3881(19) 0.5872(10) 0.027(5) Uiso d . . . 1 . .
    H H6AB 0.2165(19) 0.2965(17) 0.5271(9) 0.019(4) Uiso d . . . 1 . .
    C C8 0.08854(9) 0.46248(9) 0.43804(4) 0.01318(13) Uani d . . . 1 . .
    H H8A -0.002(2) 0.5048(18) 0.4231(9) 0.024(4) Uiso d . . . 1 . .
    H H8AB 0.091(2) 0.3777(18) 0.4211(9) 0.020(4) Uiso d . . . 1 . .
    C C7 0.08091(9) 0.45897(9) 0.51262(4) 0.01205(12) Uani d . . . 1 . .
    C C9 0.22374(10) 0.53471(9) 0.41513(4) 0.01429(13) Uani d . . . 1 . .
    H H9 0.230(2) 0.5381(18) 0.3675(9) 0.027(5) Uiso d . . . 1 . .
    C C10 0.34783(9) 0.46042(9) 0.44368(4) 0.01207(13) Uani d . . . 1 . .
    H H10 0.340(2) 0.3708(18) 0.4279(10) 0.022(4) Uiso d . . . 1 . .
    C C11 0.34118(11) 0.60005(10) 0.54274(5) 0.01626(15) Uani d . . . 1 . .
    H H11A 0.336(2) 0.5997(19) 0.5894(9) 0.024(4) Uiso d . . . 1 . .
    H H11B 0.433(2) 0.6436(18) 0.5293(9) 0.021(4) Uiso d . . . 1 . .
    C C12 0.20836(11) 0.66772(9) 0.51568(6) 0.01821(16) Uani d . . . 1 . .
    H H12 0.2063(19) 0.7598(17) 0.5332(9) 0.020(4) Uiso d . . . 1 . .
    C C13 0.21961(11) 0.67004(9) 0.44129(5) 0.01867(16) Uani d . . . 1 . .
    H H13A 0.135(2) 0.719(2) 0.4240(10) 0.030(5) Uiso d . . . 1 . .
    H H13B 0.307(2) 0.7189(19) 0.4296(10) 0.026(5) Uiso d . . . 1 . .
    C C14 0.07407(11) 0.59515(10) 0.53726(5) 0.01741(16) Uani d . . . 1 . .
    H H14A 0.065(2) 0.5937(19) 0.5834(9) 0.024(4) Uiso d . . . 1 . .
    H H14B -0.016(2) 0.6332(19) 0.5189(10) 0.029(5) Uiso d . . . 1 . .
    O O15 -0.04173(8) 0.38825(8) 0.53394(4) 0.01815(13) Uani d . . . 1 . .
    H H15A -0.114(2) 0.418(2) 0.5156(11) 0.032(5) Uiso d . . . 1 . .
    O O1B 0.50344(7) 0.46235(7) 0.22756(4) 0.01527(12) Uani d . . . 1 . .
    C C2B 0.41423(10) 0.56180(10) 0.21884(5) 0.01604(15) Uani d . . . 1 . .
    O O3B 0.28590(8) 0.55060(9) 0.22743(5) 0.02522(17) Uani d . . . 1 . .
    C C4B 0.49886(10) 0.67778(9) 0.19860(5) 0.01412(14) Uani d . . . 1 . .
    H H4BA 0.4582(19) 0.7549(17) 0.2159(9) 0.018(4) Uiso d . . . 1 . .
    H H4BB 0.496(2) 0.6826(18) 0.1507(10) 0.026(5) Uiso d . . . 1 . .
    C C5B 0.64874(9) 0.64402(8) 0.22350(4) 0.01032(12) Uani d . . . 1 . .
    C C13B 0.77656(10) 0.45970(8) 0.31395(4) 0.01303(12) Uani d . . . 1 . .
    H H13C 0.857(2) 0.4143(19) 0.3340(9) 0.022(4) Uiso d . . . 1 . .
    H H13D 0.692(2) 0.4285(18) 0.3355(9) 0.023(4) Uiso d . . . 1 . .
    C C12B 0.78981(10) 0.60250(8) 0.32554(4) 0.01246(13) Uani d . . . 1 . .
    H H12B 0.792(2) 0.6202(17) 0.3721(8) 0.017(4) Uiso d . . . 1 . .
    C C11B 0.65658(10) 0.66699(9) 0.29727(4) 0.01278(13) Uani d . . . 1 . .
    H H11C 0.6601(19) 0.7553(18) 0.3033(9) 0.019(4) Uiso d . . . 1 . .
    H H11D 0.571(2) 0.6379(18) 0.3185(9) 0.020(4) Uiso d . . . 1 . .
    C C10B 0.64757(9) 0.50269(8) 0.20848(4) 0.01091(12) Uani d . . . 1 . .
    H H10B 0.6560(18) 0.4900(17) 0.1623(8) 0.015(4) Uiso d . . . 1 . .
    C C9B 0.77081(9) 0.43377(8) 0.24095(4) 0.01127(12) Uani d . . . 1 . .
    H H9B 0.7646(19) 0.3388(16) 0.2326(8) 0.015(4) Uiso d . . . 1 . .
    C C8B 0.90578(9) 0.48920(8) 0.20811(5) 0.01278(13) Uani d . . . 1 . .
    H H8BA 0.993(2) 0.4500(19) 0.2269(10) 0.031(5) Uiso d . . . 1 . .
    H H8BB 0.9021(19) 0.4692(19) 0.1631(9) 0.022(4) Uiso d . . . 1 . .
    C C7B 0.91464(9) 0.63304(8) 0.21869(4) 0.01175(13) Uani d . . . 1 . .
    C C6B 0.78130(10) 0.70016(8) 0.19106(4) 0.01163(12) Uani d . . . 1 . .
    H H6BA 0.7865(19) 0.7913(17) 0.1999(9) 0.019(4) Uiso d . . . 1 . .
    H H6BB 0.7755(18) 0.6885(15) 0.1387(8) 0.012(3) Uiso d . . . 1 . .
    O O15B 1.03557(8) 0.68477(8) 0.18550(4) 0.01772(13) Uani d . . . 1 . .
    H H15B 1.109(2) 0.646(2) 0.1995(10) 0.026(5) Uiso d . . . 1 . .
    C C14B 0.92385(10) 0.65591(9) 0.29198(5) 0.01372(14) Uani d . . . 1 . .
    H H14C 0.9288(19) 0.7455(17) 0.2997(8) 0.016(4) Uiso d . . . 1 . .
    H H14D 1.017(2) 0.6192(19) 0.3062(9) 0.025(5) Uiso d . . . 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 C2 . 1.3569(14) ?
    O1 C10 . 1.4632(15) ?
    C2 O3 . 1.2116(15) ?
    C2 C4 . 1.5118(15) ?
    C5 C6 . 1.5245(15) ?
    C5 C4 . 1.5261(16) ?
    C5 C10 . 1.5289(18) ?
    C5 C11 . 1.5434(17) ?
    C4 H4A . 0.960(18) ?
    C4 H4AB . 1.002(18) ?
    C6 C7 . 1.5405(15) ?
    C6 H6A . 0.96(2) ?
    C6 H6AB . 1.050(18) ?
    C8 C7 . 1.5404(18) ?
    C8 C9 . 1.5476(16) ?
    C8 H8A . 1.001(19) ?
    C8 H8AB . 0.964(19) ?
    C7 O15 . 1.4352(14) ?
    C7 C14 . 1.5313(18) ?
    C9 C10 . 1.5174(15) ?
    C9 C13 . 1.5328(18) ?
    C9 H9 . 0.985(19) ?
    C10 H10 . 1.006(19) ?
    C11 C12 . 1.5350(17) ?
    C11 H11A . 0.965(19) ?
    C11 H11B . 1.012(19) ?
    C12 C14 . 1.5343(18) ?
    C12 C13 . 1.538(2) ?
    C12 H12 . 1.040(18) ?
    C13 H13A . 1.01(2) ?
    C13 H13B . 0.99(2) ?
    C14 H14A . 0.96(2) ?
    C14 H14B . 1.00(2) ?
    O15 H15A . 0.84(2) ?
    O1B C2B . 1.3540(14) ?
    O1B C10B . 1.4628(15) ?
    C2B O3B . 1.2142(15) ?
    C2B C4B . 1.5186(16) ?
    C4B C5B . 1.5299(16) ?
    C4B H4BA . 0.968(18) ?
    C4B H4BB . 0.99(2) ?
    C5B C6B . 1.5251(15) ?
    C5B C10B . 1.5295(17) ?
    C5B C11B . 1.5427(18) ?
    C13B C9B . 1.5315(18) ?
    C13B C12B . 1.5370(17) ?
    C13B H13C . 0.979(19) ?
    C13B H13D . 0.964(19) ?
    C12B C11B . 1.5320(15) ?
    C12B C14B . 1.5357(16) ?
    C12B H12B . 0.978(17) ?
    C11B H11C . 0.95(2) ?
    C11B H11D . 0.962(19) ?
    C10B C9B . 1.5164(14) ?
    C10B H10B . 0.965(17) ?
    C9B C8B . 1.5441(15) ?
    C9B H9B . 1.023(17) ?
    C8B C7B . 1.5421(17) ?
    C8B H8BA . 0.99(2) ?
    C8B H8BB . 0.954(19) ?
    C7B O15B . 1.4275(14) ?
    C7B C14B . 1.5335(18) ?
    C7B C6B . 1.5405(15) ?
    C6B H6BA . 0.984(18) ?
    C6B H6BB . 1.088(16) ?
    O15B H15B . 0.85(2) ?
    C14B H14C . 0.963(19) ?
    C14B H14D . 1.00(2) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 O1 C10 . . 107.19(8) ?
    O3 C2 O1 . . 121.07(10) ?
    O3 C2 C4 . . 128.66(9) ?
    O1 C2 C4 . . 110.26(9) ?
    C6 C5 C4 . . 119.60(9) ?
    C6 C5 C10 . . 107.96(7) ?
    C4 C5 C10 . . 98.58(7) ?
    C6 C5 C11 . . 109.43(8) ?
    C4 C5 C11 . . 110.16(8) ?
    C10 C5 C11 . . 110.45(8) ?
    C2 C4 C5 . . 101.04(8) ?
    C2 C4 H4A . . 108.3(11) ?
    C5 C4 H4A . . 117.4(11) ?
    C2 C4 H4AB . . 109.7(10) ?
    C5 C4 H4AB . . 111.5(10) ?
    H4A C4 H4AB . . 108.4(15) ?
    C5 C6 C7 . . 107.95(9) ?
    C5 C6 H6A . . 111.5(12) ?
    C7 C6 H6A . . 111.2(12) ?
    C5 C6 H6AB . . 111.8(10) ?
    C7 C6 H6AB . . 111.2(10) ?
    H6A C6 H6AB . . 103.2(15) ?
    C7 C8 C9 . . 110.76(7) ?
    C7 C8 H8A . . 106.2(11) ?
    C9 C8 H8A . . 111.6(11) ?
    C7 C8 H8AB . . 109.9(11) ?
    C9 C8 H8AB . . 109.5(11) ?
    H8A C8 H8AB . . 108.8(16) ?
    O15 C7 C14 . . 110.94(8) ?
    O15 C7 C8 . . 110.81(8) ?
    C14 C7 C8 . . 108.09(8) ?
    O15 C7 C6 . . 106.44(9) ?
    C14 C7 C6 . . 110.03(8) ?
    C8 C7 C6 . . 110.55(8) ?
    C10 C9 C13 . . 111.59(8) ?
    C10 C9 C8 . . 104.16(9) ?
    C13 C9 C8 . . 109.56(9) ?
    C10 C9 H9 . . 111.2(12) ?
    C13 C9 H9 . . 108.6(11) ?
    C8 C9 H9 . . 111.7(12) ?
    O1 C10 C9 . . 116.37(9) ?
    O1 C10 C5 . . 103.42(7) ?
    C9 C10 C5 . . 111.99(8) ?
    O1 C10 H10 . . 107.3(11) ?
    C9 C10 H10 . . 107.9(11) ?
    C5 C10 H10 . . 109.7(11) ?
    C12 C11 C5 . . 110.25(8) ?
    C12 C11 H11A . . 108.7(12) ?
    C5 C11 H11A . . 109.4(12) ?
    C12 C11 H11B . . 111.7(11) ?
    C5 C11 H11B . . 108.0(11) ?
    H11A C11 H11B . . 108.8(16) ?
    C14 C12 C11 . . 108.50(10) ?
    C14 C12 C13 . . 110.67(8) ?
    C11 C12 C13 . . 108.38(9) ?
    C14 C12 H12 . . 110.7(10) ?
    C11 C12 H12 . . 109.1(10) ?
    C13 C12 H12 . . 109.4(10) ?
    C9 C13 C12 . . 109.75(8) ?
    C9 C13 H13A . . 112.2(12) ?
    C12 C13 H13A . . 108.0(12) ?
    C9 C13 H13B . . 112.4(12) ?
    C12 C13 H13B . . 107.9(12) ?
    H13A C13 H13B . . 106.4(16) ?
    C7 C14 C12 . . 110.01(8) ?
    C7 C14 H14A . . 108.6(12) ?
    C12 C14 H14A . . 111.6(12) ?
    C7 C14 H14B . . 106.8(12) ?
    C12 C14 H14B . . 111.6(12) ?
    H14A C14 H14B . . 108.1(17) ?
    C7 O15 H15A . . 107.8(15) ?
    C2B O1B C10B . . 107.45(9) ?
    O3B C2B O1B . . 120.57(10) ?
    O3B C2B C4B . . 129.06(10) ?
    O1B C2B C4B . . 110.36(10) ?
    C2B C4B C5B . . 101.07(8) ?
    C2B C4B H4BA . . 112.3(11) ?
    C5B C4B H4BA . . 115.5(10) ?
    C2B C4B H4BB . . 107.7(11) ?
    C5B C4B H4BB . . 111.7(12) ?
    H4BA C4B H4BB . . 108.3(15) ?
    C6B C5B C10B . . 107.39(7) ?
    C6B C5B C4B . . 120.01(9) ?
    C10B C5B C4B . . 98.89(7) ?
    C6B C5B C11B . . 109.44(8) ?
    C10B C5B C11B . . 110.77(7) ?
    C4B C5B C11B . . 109.72(7) ?
    C9B C13B C12B . . 109.42(7) ?
    C9B C13B H13C . . 110.8(12) ?
    C12B C13B H13C . . 110.9(12) ?
    C9B C13B H13D . . 111.3(12) ?
    C12B C13B H13D . . 109.4(12) ?
    H13C C13B H13D . . 105.1(15) ?
    C11B C12B C14B . . 108.81(9) ?
    C11B C12B C13B . . 108.36(8) ?
    C14B C12B C13B . . 110.98(8) ?
    C11B C12B H12B . . 107.8(11) ?
    C14B C12B H12B . . 110.7(11) ?
    C13B C12B H12B . . 110.1(10) ?
    C12B C11B C5B . . 110.09(7) ?
    C12B C11B H11C . . 111.3(11) ?
    C5B C11B H11C . . 106.8(11) ?
    C12B C11B H11D . . 110.9(11) ?
    C5B C11B H11D . . 111.1(11) ?
    H11C C11B H11D . . 106.7(15) ?
    O1B C10B C9B . . 115.79(9) ?
    O1B C10B C5B . . 103.78(7) ?
    C9B C10B C5B . . 112.13(8) ?
    O1B C10B H10B . . 107.4(10) ?
    C9B C10B H10B . . 107.9(10) ?
    C5B C10B H10B . . 109.6(11) ?
    C10B C9B C13B . . 111.98(8) ?
    C10B C9B C8B . . 103.85(9) ?
    C13B C9B C8B . . 109.54(8) ?
    C10B C9B H9B . . 110.9(10) ?
    C13B C9B H9B . . 110.2(10) ?
    C8B C9B H9B . . 110.3(10) ?
    C7B C8B C9B . . 110.95(7) ?
    C7B C8B H8BA . . 108.4(12) ?
    C9B C8B H8BA . . 109.7(12) ?
    C7B C8B H8BB . . 111.1(12) ?
    C9B C8B H8BB . . 108.3(11) ?
    H8BA C8B H8BB . . 108.4(16) ?
    O15B C7B C14B . . 111.58(8) ?
    O15B C7B C6B . . 106.35(9) ?
    C14B C7B C6B . . 109.68(8) ?
    O15B C7B C8B . . 110.73(8) ?
    C14B C7B C8B . . 107.37(7) ?
    C6B C7B C8B . . 111.16(8) ?
    C5B C6B C7B . . 108.07(8) ?
    C5B C6B H6BA . . 110.0(10) ?
    C7B C6B H6BA . . 110.2(11) ?
    C5B C6B H6BB . . 110.5(9) ?
    C7B C6B H6BB . . 110.8(9) ?
    H6BA C6B H6BB . . 107.3(13) ?
    C7B O15B H15B . . 106.7(14) ?
    C7B C14B C12B . . 109.92(8) ?
    C7B C14B H14C . . 108.7(10) ?
    C12B C14B H14C . . 109.2(10) ?
    C7B C14B H14D . . 106.0(11) ?
    C12B C14B H14D . . 115.7(12) ?
    H14C C14B H14D . . 107.1(15) ?

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
    C10 O1 C2 O3 . . . . 176.06(10) ?
    C10 O1 C2 C4 . . . . -4.82(11) ?
    O3 C2 C4 C5 . . . . 156.35(11) ?
    O1 C2 C4 C5 . . . . -22.69(10) ?
    C6 C5 C4 C2 . . . . 154.92(8) ?
    C10 C5 C4 C2 . . . . 38.54(9) ?
    C11 C5 C4 C2 . . . . -77.04(10) ?
    C4 C5 C6 C7 . . . . -170.85(8) ?
    C10 C5 C6 C7 . . . . -59.48(10) ?
    C11 C5 C6 C7 . . . . 60.78(10) ?
    C9 C8 C7 O15 . . . . -177.99(8) ?
    C9 C8 C7 C14 . . . . 60.26(10) ?
    C9 C8 C7 C6 . . . . -60.22(12) ?
    C5 C6 C7 O15 . . . . 178.67(7) ?
    C5 C6 C7 C14 . . . . -61.06(10) ?
    C5 C6 C7 C8 . . . . 58.26(10) ?
    C7 C8 C9 C10 . . . . 60.12(10) ?
    C7 C8 C9 C13 . . . . -59.38(10) ?
    C2 O1 C10 C9 . . . . 153.88(8) ?
    C2 O1 C10 C5 . . . . 30.65(10) ?
    C13 C9 C10 O1 . . . . -64.57(11) ?
    C8 C9 C10 O1 . . . . 177.32(8) ?
    C13 C9 C10 C5 . . . . 54.09(11) ?
    C8 C9 C10 C5 . . . . -64.02(10) ?
    C6 C5 C10 O1 . . . . -167.87(7) ?
    C4 C5 C10 O1 . . . . -42.85(10) ?
    C11 C5 C10 O1 . . . . 72.52(9) ?
    C6 C5 C10 C9 . . . . 66.05(11) ?
    C4 C5 C10 C9 . . . . -168.92(8) ?
    C11 C5 C10 C9 . . . . -53.56(10) ?
    C6 C5 C11 C12 . . . . -61.16(11) ?
    C4 C5 C11 C12 . . . . 165.41(8) ?
    C10 C5 C11 C12 . . . . 57.56(11) ?
    C5 C11 C12 C14 . . . . 59.04(11) ?
    C5 C11 C12 C13 . . . . -61.20(11) ?
    C10 C9 C13 C12 . . . . -57.68(11) ?
    C8 C9 C13 C12 . . . . 57.15(10) ?
    C14 C12 C13 C9 . . . . -58.08(11) ?
    C11 C12 C13 C9 . . . . 60.79(11) ?
    O15 C7 C14 C12 . . . . 178.26(8) ?
    C8 C7 C14 C12 . . . . -60.07(10) ?
    C6 C7 C14 C12 . . . . 60.74(11) ?
    C11 C12 C14 C7 . . . . -58.79(11) ?
    C13 C12 C14 C7 . . . . 60.00(11) ?
    C10B O1B C2B O3B . . . . 175.43(10) ?
    C10B O1B C2B C4B . . . . -4.81(10) ?
    O3B C2B C4B C5B . . . . 157.77(11) ?
    O1B C2B C4B C5B . . . . -21.95(10) ?
    C2B C4B C5B C6B . . . . 153.49(8) ?
    C2B C4B C5B C10B . . . . 37.40(9) ?
    C2B C4B C5B C11B . . . . -78.53(9) ?
    C9B C13B C12B C11B . . . . 61.49(10) ?
    C9B C13B C12B C14B . . . . -57.93(10) ?
    C14B C12B C11B C5B . . . . 58.93(10) ?
    C13B C12B C11B C5B . . . . -61.84(10) ?
    C6B C5B C11B C12B . . . . -61.03(11) ?
    C10B C5B C11B C12B . . . . 57.20(10) ?
    C4B C5B C11B C12B . . . . 165.34(7) ?
    C2B O1B C10B C9B . . . . 153.32(8) ?
    C2B O1B C10B C5B . . . . 30.00(9) ?
    C6B C5B C10B O1B . . . . -167.19(7) ?
    C4B C5B C10B O1B . . . . -41.78(9) ?
    C11B C5B C10B O1B . . . . 73.34(9) ?
    C6B C5B C10B C9B . . . . 67.12(11) ?
    C4B C5B C10B C9B . . . . -167.47(7) ?
    C11B C5B C10B C9B . . . . -52.35(10) ?
    O1B C10B C9B C13B . . . . -65.76(10) ?
    C5B C10B C9B C13B . . . . 53.07(10) ?
    O1B C10B C9B C8B . . . . 176.14(7) ?
    C5B C10B C9B C8B . . . . -65.03(10) ?
    C12B C13B C9B C10B . . . . -57.56(10) ?
    C12B C13B C9B C8B . . . . 57.09(10) ?
    C10B C9B C8B C7B . . . . 59.61(10) ?
    C13B C9B C8B C7B . . . . -60.16(9) ?
    C9B C8B C7B O15B . . . . -177.07(7) ?
    C9B C8B C7B C14B . . . . 60.89(10) ?
    C9B C8B C7B C6B . . . . -59.08(11) ?
    C10B C5B C6B C7B . . . . -59.22(10) ?
    C4B C5B C6B C7B . . . . -170.81(8) ?
    C11B C5B C6B C7B . . . . 61.09(10) ?
    O15B C7B C6B C5B . . . . 177.91(7) ?
    C14B C7B C6B C5B . . . . -61.28(10) ?
    C8B C7B C6B C5B . . . . 57.30(10) ?
    O15B C7B C14B C12B . . . . 178.28(7) ?
    C6B C7B C14B C12B . . . . 60.70(11) ?
    C8B C7B C14B C12B . . . . -60.21(9) ?
    C11B C12B C14B C7B . . . . -58.88(10) ?
    C13B C12B C14B C7B . . . . 60.27(9) ?



