data_global
_audit_creation_method                  'APEX3 v2017.3-0'

_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_I
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C35 H26 O5'
_chemical_formula_iupac                 ?
_chemical_formula_weight                526.56

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'C 1 2/c 1'
_space_group_name_Hall                  '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'

_cell_length_a                          19.9030(8)
_cell_length_b                          11.3141(5)
_cell_length_c                          22.0976(9)
_cell_angle_alpha                       90
_cell_angle_beta                        90.020(2)
_cell_angle_gamma                       90
_cell_volume                            4976.0(4)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9321
_cell_measurement_theta_min             4.0010
_cell_measurement_theta_max             75.2802
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0.195
_exptl_crystal_size_mid                 0.184
_exptl_crystal_size_min                 0.180
_exptl_crystal_density_diffrn           1.406
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2208

_exptl_absorpt_coefficient_mu           0.753
_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         0.82
_exptl_absorpt_correction_T_max         0.88

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          ?
_diffrn_source_type                     ?

_diffrn_radiation_type                  ?
_diffrn_radiation_wavelength            1.54178
_diffrn_radiation_monochromator         ?

_diffrn_measurement_device_type         ?
_diffrn_measurement_method              ?

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   35825
_diffrn_reflns_av_R_equivalents         0.0320
_diffrn_reflns_av_sigmaI/netI           0.0239
_diffrn_reflns_theta_min                4.44
_diffrn_reflns_theta_max                75.48
_diffrn_reflns_theta_full               75.48
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full    0.991
_diffrn_reflns_limit_h_min              -24
_diffrn_reflns_limit_h_max              24
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -26
_diffrn_reflns_limit_l_max              27

_refine_special_details                 
;
;

_reflns_number_total                    5111
_reflns_number_gt                       4759
_reflns_threshold_expression            'I > 2\s(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0378
_refine_ls_R_factor_gt                  0.0356
_refine_ls_wR_factor_gt                 0.0973
_refine_ls_wR_factor_ref                0.0994
_refine_ls_goodness_of_fit_ref          1.040
_refine_ls_restrained_S_all             1.040
_refine_ls_number_reflns                5111
_refine_ls_number_parameters            445
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           mixed
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+3.3116P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens          mixed
_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                0.293
_refine_diff_density_min                -0.227
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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           'XT, VERSION 2014/5'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.33318(4) 0.53069(6) 0.17978(3) 0.01855(17) Uani d . . . 1.0 . .
    O O2 0.26481(4) 0.48558(7) 0.26194(3) 0.01875(17) Uani d . . . 1.0 . .
    O O3 0.24533(4) 0.36741(7) 0.14706(3) 0.02105(17) Uani d . . . 1.0 . .
    O O4 0.34964(4) 0.10390(7) 0.28195(4) 0.02448(18) Uani d . . . 1.0 . .
    O O5 0.61701(4) 0.23392(7) 0.43052(4) 0.02549(19) Uani d . . . 1.0 . .
    C C1 0.31567(5) 0.44270(9) 0.22376(5) 0.0168(2) Uani d . . . 1.0 . .
    C C2 0.28967(5) 0.33633(9) 0.18977(5) 0.0179(2) Uani d . . . 1.0 . .
    C C3 0.30513(5) 0.22627(9) 0.20721(5) 0.0199(2) Uani d . . . 1.0 . .
    C C4 0.34920(5) 0.20320(9) 0.25846(5) 0.0191(2) Uani d . . . 1.0 . .
    C C5 0.39184(5) 0.30235(9) 0.28122(5) 0.0172(2) Uani d . . . 1.0 . .
    C C6 0.37551(5) 0.41489(9) 0.26334(5) 0.0164(2) Uani d . . . 1.0 . .
    C C7 0.40981(5) 0.51540(9) 0.28611(5) 0.0163(2) Uani d . . . 1.0 . .
    C C8 0.39591(5) 0.62869(9) 0.25897(5) 0.0167(2) Uani d . . . 1.0 . .
    C C9 0.42317(5) 0.73327(9) 0.28317(5) 0.0179(2) Uani d . . . 1.0 . .
    C C10 0.41168(6) 0.84023(10) 0.25244(5) 0.0214(2) Uani d . . . 1.0 . .
    C C11 0.37507(6) 0.84209(10) 0.19951(5) 0.0224(2) Uani d . . . 1.0 . .
    C C12 0.34823(6) 0.73848(10) 0.17490(5) 0.0210(2) Uani d . . . 1.0 . .
    C C13 0.35856(5) 0.63336(9) 0.20498(5) 0.0178(2) Uani d . . . 1.0 . .
    C C14 0.44885(5) 0.28609(9) 0.32047(5) 0.0178(2) Uani d . . . 1.0 . .
    C C15 0.47626(6) 0.17264(10) 0.33283(5) 0.0226(2) Uani d . . . 1.0 . .
    C C16 0.53108(6) 0.15825(10) 0.36936(5) 0.0241(2) Uani d . . . 1.0 . .
    C C17 0.56288(5) 0.25766(10) 0.39465(5) 0.0209(2) Uani d . . . 1.0 . .
    C C18 0.53974(5) 0.36944(10) 0.38195(5) 0.0186(2) Uani d . . . 1.0 . .
    C C19 0.48106(5) 0.38713(9) 0.34646(4) 0.0167(2) Uani d . . . 1.0 . .
    C C20 0.45604(5) 0.50431(9) 0.33329(5) 0.0163(2) Uani d . . . 1.0 . .
    C C21 0.47371(5) 0.61254(9) 0.36634(5) 0.0173(2) Uani d . . . 1.0 . .
    C C22 0.49849(5) 0.60993(10) 0.42627(5) 0.0205(2) Uani d . . . 1.0 . .
    C C23 0.51247(6) 0.71254(11) 0.45774(5) 0.0236(2) Uani d . . . 1.0 . .
    C C24 0.50174(6) 0.82221(10) 0.43089(5) 0.0250(2) Uani d . . . 1.0 . .
    C C26 0.47433(6) 0.82769(10) 0.37387(5) 0.0228(2) Uani d . . . 1.0 . .
    C C27 0.45861(5) 0.72479(9) 0.34080(5) 0.0183(2) Uani d . . . 1.0 . .
    C C28 0.21219(6) 0.27185(11) 0.11596(5) 0.0242(2) Uani d . . . 1.0 . .
    C C29 0.64523(6) 0.33192(12) 0.46295(5) 0.0269(3) Uani d . . . 1.0 . .
    H H1 0.2294(9) 0.5054(16) 0.2392(8) 0.047(5) Uiso d . . . 1.0 . .
    H H2 0.2840(8) 0.1578(14) 0.1896(7) 0.030(4) Uiso d . . . 1.0 . .
    H H3 0.4290(7) 0.9155(13) 0.2678(6) 0.026(3) Uiso d . . . 1.0 . .
    H H4 0.3677(7) 0.9169(13) 0.1790(6) 0.023(3) Uiso d . . . 1.0 . .
    H H5 0.3220(7) 0.7399(13) 0.1373(7) 0.029(4) Uiso d . . . 1.0 . .
    H H6 0.4546(8) 0.1045(13) 0.3133(7) 0.031(4) Uiso d . . . 1.0 . .
    H H7 0.5497(8) 0.0767(14) 0.3782(7) 0.033(4) Uiso d . . . 1.0 . .
    H H8 0.5648(7) 0.4358(13) 0.3949(6) 0.022(3) Uiso d . . . 1.0 . .
    H H9 0.5030(7) 0.5339(13) 0.4468(6) 0.024(3) Uiso d . . . 1.0 . .
    H H10 0.5288(7) 0.7087(12) 0.4998(7) 0.026(3) Uiso d . . . 1.0 . .
    H H11 0.5119(8) 0.8961(14) 0.4526(7) 0.034(4) Uiso d . . . 1.0 . .
    H H12 0.4636(7) 0.9062(13) 0.3578(7) 0.029(4) Uiso d . . . 1.0 . .
    H H13 0.1825(8) 0.3116(14) 0.0861(7) 0.034(4) Uiso d . . . 1.0 . .
    H H14 0.1872(7) 0.2253(13) 0.1444(7) 0.030(4) Uiso d . . . 1.0 . .
    H H15 0.2451(7) 0.2233(13) 0.0948(6) 0.025(3) Uiso d . . . 1.0 . .
    H H16 0.6112(7) 0.3686(12) 0.4890(6) 0.024(3) Uiso d . . . 1.0 . .
    H H17 0.6646(7) 0.3895(12) 0.4349(6) 0.024(3) Uiso d . . . 1.0 . .
    H H18 0.6811(8) 0.2967(13) 0.4883(7) 0.031(4) Uiso d . . . 1.0 . .
    C C1A_1 0.74597(8) 0.60110(14) 0.45965(6) 0.0289(3) Uani d . P .
     0.8961(17) A 1
    H H1A_1 0.750774 0.615548 0.417523 0.035 Uiso calc U P R 0.8961(17) A 1
    C C2A_1 0.68523(7) 0.62439(14) 0.48755(7) 0.0344(3) Uani d . P .
     0.8961(17) A 1
    H H2A_1 0.648938 0.655273 0.464514 0.041 Uiso calc U P R 0.8961(17) A 1
    C C3A_1 0.67687(9) 0.60312(15) 0.54866(8) 0.0357(4) Uani d . P .
     0.8961(17) A 1
    H H3A_1 0.6351 0.619232 0.56774 0.043 Uiso calc U P R 0.8961(17) A 1
    C C4A_1 0.73028(10) 0.55788(14) 0.58187(7) 0.0379(4) Uani d . P .
     0.8961(17) A 1
    H H4A_1 0.725141 0.542617 0.623888 0.046 Uiso calc U P R 0.8961(17) A 1
    C C5A_1 0.79114(9) 0.53502(14) 0.55358(7) 0.0345(3) Uani d . P .
     0.8961(17) A 1
    H H5A_1 0.82736 0.503812 0.576577 0.041 Uiso calc U P R 0.8961(17) A 1
    C C6A_1 0.80008(7) 0.55691(12) 0.49228(6) 0.0267(3) Uani d . P .
     0.8961(17) A 1
    C C7A_1 0.86666(8) 0.53701(16) 0.46191(8) 0.0402(4) Uani d . P .
     0.8961(17) A 1
    H H7A_1 0.859515 0.522045 0.418703 0.06 Uiso calc U P R 0.8961(17) A 1
    H H7B_1 0.889013 0.468691 0.480298 0.06 Uiso calc U P R 0.8961(17) A 1
    H H7C_1 0.894877 0.607321 0.466924 0.06 Uiso calc U P R 0.8961(17) A 1
    C C1B_1 0.7329(4) 0.6243(9) 0.4741(4) 0.0289(3) Uani d . P G 0.1039(17) A
     2
    H H1B_1 0.69289 0.665526 0.463894 0.035 Uiso calc U P R 0.1039(17) A 2
    C C2B_1 0.7839(5) 0.6124(9) 0.4316(3) 0.0344(3) Uani d . P G 0.1039(17) A
     2
    H H2B_1 0.778811 0.645521 0.39237 0.041 Uiso calc U P R 0.1039(17) A 2
    C C3B_1 0.8425(4) 0.5520(9) 0.4465(4) 0.0357(4) Uani d . P G 0.1039(17) A
     2
    H H3B_1 0.877348 0.543889 0.417481 0.043 Uiso calc U P R 0.1039(17) A 2
    C C4B_1 0.8500(4) 0.5035(9) 0.5039(4) 0.0379(4) Uani d . P G 0.1039(17) A
     2
    H H4B_1 0.889963 0.462262 0.514116 0.046 Uiso calc U P R 0.1039(17) A 2
    C C5B_1 0.7989(5) 0.5154(9) 0.5464(3) 0.0345(3) Uani d . P G 0.1039(17) A
     2
    H H5B_1 0.804043 0.482266 0.585641 0.041 Uiso calc U P R 0.1039(17) A 2
    C C6B_1 0.7404(4) 0.5758(9) 0.5315(4) 0.0267(3) Uani d . P G 0.1039(17) A
     2
    C C7B_1 0.6902(9) 0.5912(17) 0.5745(9) 0.0402(4) Uani d . P . 0.1039(17) A
     2
    H H7D_1 0.70954 0.583428 0.615136 0.06 Uiso calc U P R 0.1039(17) A 2
    H H7E_1 0.655353 0.531065 0.568815 0.06 Uiso calc U P R 0.1039(17) A 2
    H H7F_1 0.670394 0.669995 0.569988 0.06 Uiso calc U P R 0.1039(17) A 2

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.0227(4) 0.0159(4) 0.0171(4) -0.0013(3) -0.0029(3) 0.0012(3)
    O2 0.0169(4) 0.0203(4) 0.0190(4) 0.0027(3) -0.0021(3) -0.0014(3)
    O3 0.0225(4) 0.0214(4) 0.0192(4) -0.0007(3) -0.0068(3) -0.0011(3)
    O4 0.0260(4) 0.0160(4) 0.0315(4) -0.0025(3) -0.0068(3) 0.0027(3)
    O5 0.0218(4) 0.0288(4) 0.0259(4) 0.0055(3) -0.0078(3) 0.0025(3)
    C1 0.0179(5) 0.0157(5) 0.0168(5) 0.0008(4) -0.0007(4) 0.0009(4)
    C2 0.0171(5) 0.0204(5) 0.0161(5) -0.0004(4) -0.0008(4) -0.0002(4)
    C3 0.0211(5) 0.0176(5) 0.0211(5) -0.0035(4) -0.0021(4) -0.0021(4)
    C4 0.0188(5) 0.0163(5) 0.0221(5) 0.0005(4) 0.0000(4) -0.0011(4)
    C5 0.0171(5) 0.0170(5) 0.0175(5) 0.0000(4) -0.0008(4) -0.0008(4)
    C6 0.0162(5) 0.0172(5) 0.0157(5) 0.0004(4) 0.0003(4) -0.0001(4)
    C7 0.0160(5) 0.0161(5) 0.0167(5) 0.0013(4) 0.0019(4) -0.0011(4)
    C8 0.0154(5) 0.0161(5) 0.0186(5) 0.0008(4) 0.0015(4) 0.0003(4)
    C9 0.0158(5) 0.0162(5) 0.0217(5) 0.0010(4) 0.0017(4) -0.0002(4)
    C10 0.0207(5) 0.0160(5) 0.0274(6) -0.0006(4) 0.0004(4) -0.0002(4)
    C11 0.0225(5) 0.0173(5) 0.0274(6) 0.0018(4) 0.0004(4) 0.0056(4)
    C12 0.0217(5) 0.0210(5) 0.0204(5) 0.0009(4) -0.0014(4) 0.0030(4)
    C13 0.0172(5) 0.0164(5) 0.0197(5) -0.0001(4) 0.0009(4) -0.0007(4)
    C14 0.0184(5) 0.0165(5) 0.0185(5) 0.0009(4) 0.0000(4) 0.0009(4)
    C15 0.0233(5) 0.0173(5) 0.0272(6) 0.0009(4) -0.0028(4) 0.0001(4)
    C16 0.0238(6) 0.0190(5) 0.0294(6) 0.0049(4) -0.0031(4) 0.0036(4)
    C17 0.0172(5) 0.0263(6) 0.0191(5) 0.0035(4) -0.0020(4) 0.0023(4)
    C18 0.0174(5) 0.0205(5) 0.0179(5) 0.0004(4) -0.0002(4) 0.0003(4)
    C19 0.0162(5) 0.0180(5) 0.0160(5) 0.0009(4) 0.0010(4) 0.0001(4)
    C20 0.0152(5) 0.0167(5) 0.0171(5) -0.0008(4) 0.0013(4) 0.0002(4)
    C21 0.0148(5) 0.0180(5) 0.0191(5) -0.0008(4) 0.0009(4) -0.0020(4)
    C22 0.0196(5) 0.0217(5) 0.0204(5) -0.0001(4) 0.0002(4) -0.0011(4)
    C23 0.0225(5) 0.0283(6) 0.0201(5) -0.0011(4) -0.0009(4) -0.0057(4)
    C24 0.0246(6) 0.0228(6) 0.0278(6) -0.0026(4) -0.0004(4) -0.0087(4)
    C26 0.0220(5) 0.0178(5) 0.0286(6) -0.0013(4) -0.0002(4) -0.0031(4)
    C27 0.0150(5) 0.0179(5) 0.0220(5) -0.0005(4) 0.0011(4) -0.0020(4)
    C28 0.0234(6) 0.0266(6) 0.0226(5) -0.0033(5) -0.0064(4) -0.0040(4)
    C29 0.0207(5) 0.0371(7) 0.0228(6) 0.0023(5) -0.0054(4) -0.0007(5)
    C1A_1 0.0283(7) 0.0361(8) 0.0225(7) -0.0014(6) -0.0041(6) -0.0007(5)
    C2A_1 0.0258(7) 0.0436(8) 0.0337(7) 0.0005(6) -0.0037(6) -0.0003(6)
    C3A_1 0.0339(9) 0.0373(8) 0.0359(8) -0.0021(6) 0.0054(7) -0.0026(7)
    C4A_1 0.0590(11) 0.0316(8) 0.0232(7) 0.0004(7) 0.0015(6) 0.0023(6)
    C5A_1 0.0443(8) 0.0283(8) 0.0308(7) 0.0056(6) -0.0124(6) -0.0006(6)
    C6A_1 0.0273(7) 0.0232(6) 0.0296(7) -0.0006(5) -0.0058(5) -0.0071(5)
    C7A_1 0.0273(8) 0.0444(9) 0.0489(10) 0.0032(7) -0.0058(7) -0.0156(7)
    C1B_1 0.0283(7) 0.0361(8) 0.0225(7) -0.0014(6) -0.0041(6) -0.0007(5)
    C2B_1 0.0258(7) 0.0436(8) 0.0337(7) 0.0005(6) -0.0037(6) -0.0003(6)
    C3B_1 0.0339(9) 0.0373(8) 0.0359(8) -0.0021(6) 0.0054(7) -0.0026(7)
    C4B_1 0.0590(11) 0.0316(8) 0.0232(7) 0.0004(7) 0.0015(6) 0.0023(6)
    C5B_1 0.0443(8) 0.0283(8) 0.0308(7) 0.0056(6) -0.0124(6) -0.0006(6)
    C6B_1 0.0273(7) 0.0232(6) 0.0296(7) -0.0006(5) -0.0058(5) -0.0071(5)
    C7B_1 0.0273(8) 0.0444(9) 0.0489(10) 0.0032(7) -0.0058(7) -0.0156(7)

_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 . 1.3836(12) ?
    O1 C1 . 1.4343(12) ?
    O2 C1 . 1.4044(12) ?
    O2 H1 . 0.895(18) ?
    O3 C2 . 1.3389(13) ?
    O3 C28 . 1.4408(13) ?
    O4 C4 . 1.2377(13) ?
    O5 C17 . 1.3641(13) ?
    O5 C29 . 1.4345(15) ?
    C1 C2 . 1.5100(14) ?
    C1 C6 . 1.5105(14) ?
    C2 C3 . 1.3393(15) ?
    C3 C4 . 1.4558(15) ?
    C3 H2 . 0.963(16) ?
    C4 C5 . 1.4938(14) ?
    C5 C6 . 1.3721(14) ?
    C5 C14 . 1.4397(14) ?
    C6 C7 . 1.4185(14) ?
    C7 C20 . 1.3959(14) ?
    C7 C8 . 1.4418(14) ?
    C8 C13 . 1.4064(15) ?
    C8 C9 . 1.4072(14) ?
    C9 C10 . 1.4063(15) ?
    C9 C27 . 1.4588(15) ?
    C10 C11 . 1.3780(16) ?
    C10 H3 . 0.980(15) ?
    C11 C12 . 1.3983(16) ?
    C11 H4 . 0.972(14) ?
    C12 C13 . 1.3780(15) ?
    C12 H5 . 0.982(15) ?
    C14 C15 . 1.4211(15) ?
    C14 C19 . 1.4308(14) ?
    C15 C16 . 1.3668(16) ?
    C15 H6 . 0.983(15) ?
    C16 C17 . 1.4062(16) ?
    C16 H7 . 1.014(16) ?
    C17 C18 . 1.3748(15) ?
    C18 C19 . 1.4209(14) ?
    C18 H8 . 0.945(14) ?
    C19 C20 . 1.4458(14) ?
    C20 C21 . 1.4684(14) ?
    C21 C22 . 1.4135(15) ?
    C21 C27 . 1.4218(14) ?
    C22 C23 . 1.3815(15) ?
    C22 H9 . 0.977(14) ?
    C23 C24 . 1.3919(17) ?
    C23 H10 . 0.984(15) ?
    C24 C26 . 1.3742(17) ?
    C24 H11 . 0.985(16) ?
    C26 C27 . 1.4097(15) ?
    C26 H12 . 0.980(15) ?
    C28 H13 . 0.993(16) ?
    C28 H14 . 0.960(15) ?
    C28 H15 . 0.974(15) ?
    C29 H16 . 0.981(15) ?
    C29 H17 . 0.978(15) ?
    C29 H18 . 0.990(15) ?
    C1A_1 C2A_1 . 1.383(2) ?
    C1A_1 C6A_1 . 1.3889(19) ?
    C1A_1 H1A_1 . 0.95 ?
    C2A_1 C3A_1 . 1.382(2) ?
    C2A_1 H2A_1 . 0.95 ?
    C3A_1 C4A_1 . 1.389(3) ?
    C3A_1 H3A_1 . 0.95 ?
    C4A_1 C5A_1 . 1.388(3) ?
    C4A_1 H4A_1 . 0.95 ?
    C5A_1 C6A_1 . 1.388(2) ?
    C5A_1 H5A_1 . 0.95 ?
    C6A_1 C7A_1 . 1.503(2) ?
    C7A_1 H7A_1 . 0.98 ?
    C7A_1 H7B_1 . 0.98 ?
    C7A_1 H7C_1 . 0.98 ?
    C1B_1 C2B_1 . 1.39 ?
    C1B_1 C6B_1 . 1.39 ?
    C1B_1 H1B_1 . 0.95 ?
    C2B_1 C3B_1 . 1.39 ?
    C2B_1 H2B_1 . 0.95 ?
    C3B_1 C4B_1 . 1.39 ?
    C3B_1 H3B_1 . 0.95 ?
    C4B_1 C5B_1 . 1.39 ?
    C4B_1 H4B_1 . 0.95 ?
    C5B_1 C6B_1 . 1.39 ?
    C5B_1 H5B_1 . 0.95 ?
    C6B_1 C7B_1 . 1.390(19) ?
    C7B_1 H7D_1 . 0.98 ?
    C7B_1 H7E_1 . 0.98 ?
    C7B_1 H7F_1 . 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 C1 . . 113.50(8) ?
    C1 O2 H1 . . 108.5(11) ?
    C2 O3 C28 . . 116.15(8) ?
    C17 O5 C29 . . 116.56(9) ?
    O2 C1 O1 . . 110.03(8) ?
    O2 C1 C2 . . 109.10(8) ?
    O1 C1 C2 . . 107.42(8) ?
    O2 C1 C6 . . 107.01(8) ?
    O1 C1 C6 . . 110.20(8) ?
    C2 C1 C6 . . 113.08(8) ?
    O3 C2 C3 . . 126.75(10) ?
    O3 C2 C1 . . 111.54(9) ?
    C3 C2 C1 . . 121.28(9) ?
    C2 C3 C4 . . 121.93(10) ?
    C2 C3 H2 . . 122.1(9) ?
    C4 C3 H2 . . 115.6(9) ?
    O4 C4 C3 . . 119.56(10) ?
    O4 C4 C5 . . 122.44(10) ?
    C3 C4 C5 . . 118.00(9) ?
    C6 C5 C14 . . 118.60(9) ?
    C6 C5 C4 . . 117.73(9) ?
    C14 C5 C4 . . 123.67(9) ?
    C5 C6 C7 . . 121.86(9) ?
    C5 C6 C1 . . 123.14(9) ?
    C7 C6 C1 . . 114.68(9) ?
    C20 C7 C6 . . 120.65(9) ?
    C20 C7 C8 . . 121.12(9) ?
    C6 C7 C8 . . 118.23(9) ?
    C13 C8 C9 . . 119.63(9) ?
    C13 C8 C7 . . 119.17(9) ?
    C9 C8 C7 . . 121.03(9) ?
    C10 C9 C8 . . 118.52(10) ?
    C10 C9 C27 . . 123.82(10) ?
    C8 C9 C27 . . 117.56(9) ?
    C11 C10 C9 . . 120.59(10) ?
    C11 C10 H3 . . 117.8(8) ?
    C9 C10 H3 . . 121.6(8) ?
    C10 C11 C12 . . 121.28(10) ?
    C10 C11 H4 . . 119.3(8) ?
    C12 C11 H4 . . 119.4(8) ?
    C13 C12 C11 . . 118.62(10) ?
    C13 C12 H5 . . 120.1(9) ?
    C11 C12 H5 . . 121.2(9) ?
    C12 C13 O1 . . 118.43(9) ?
    C12 C13 C8 . . 121.36(10) ?
    O1 C13 C8 . . 120.18(9) ?
    C15 C14 C19 . . 118.21(9) ?
    C15 C14 C5 . . 122.25(10) ?
    C19 C14 C5 . . 119.50(9) ?
    C16 C15 C14 . . 121.83(10) ?
    C16 C15 H6 . . 121.1(9) ?
    C14 C15 H6 . . 117.1(9) ?
    C15 C16 C17 . . 119.90(10) ?
    C15 C16 H7 . . 121.0(9) ?
    C17 C16 H7 . . 119.1(9) ?
    O5 C17 C18 . . 124.34(10) ?
    O5 C17 C16 . . 115.39(10) ?
    C18 C17 C16 . . 120.26(10) ?
    C17 C18 C19 . . 121.16(10) ?
    C17 C18 H8 . . 119.5(8) ?
    C19 C18 H8 . . 119.3(8) ?
    C18 C19 C14 . . 118.49(9) ?
    C18 C19 C20 . . 121.55(9) ?
    C14 C19 C20 . . 119.85(9) ?
    C7 C20 C19 . . 117.37(9) ?
    C7 C20 C21 . . 117.01(9) ?
    C19 C20 C21 . . 125.60(9) ?
    C22 C21 C27 . . 117.65(9) ?
    C22 C21 C20 . . 122.15(9) ?
    C27 C21 C20 . . 119.80(9) ?
    C23 C22 C21 . . 121.62(10) ?
    C23 C22 H9 . . 119.3(8) ?
    C21 C22 H9 . . 119.0(8) ?
    C22 C23 C24 . . 120.24(10) ?
    C22 C23 H10 . . 120.2(8) ?
    C24 C23 H10 . . 119.5(8) ?
    C26 C24 C23 . . 119.47(10) ?
    C26 C24 H11 . . 119.4(9) ?
    C23 C24 H11 . . 121.1(9) ?
    C24 C26 C27 . . 121.74(11) ?
    C24 C26 H12 . . 117.4(8) ?
    C27 C26 H12 . . 120.8(8) ?
    C26 C27 C21 . . 119.02(10) ?
    C26 C27 C9 . . 120.36(10) ?
    C21 C27 C9 . . 120.48(9) ?
    O3 C28 H13 . . 104.4(9) ?
    O3 C28 H14 . . 109.7(9) ?
    H13 C28 H14 . . 112.0(12) ?
    O3 C28 H15 . . 110.2(8) ?
    H13 C28 H15 . . 109.6(12) ?
    H14 C28 H15 . . 110.8(12) ?
    O5 C29 H16 . . 110.5(8) ?
    O5 C29 H17 . . 110.7(8) ?
    H16 C29 H17 . . 111.2(12) ?
    O5 C29 H18 . . 104.6(9) ?
    H16 C29 H18 . . 109.6(12) ?
    H17 C29 H18 . . 110.0(12) ?
    C2A_1 C1A_1 C6A_1 . . 121.00(14) ?
    C2A_1 C1A_1 H1A_1 . . 119.5 ?
    C6A_1 C1A_1 H1A_1 . . 119.5 ?
    C3A_1 C2A_1 C1A_1 . . 120.53(14) ?
    C3A_1 C2A_1 H2A_1 . . 119.7 ?
    C1A_1 C2A_1 H2A_1 . . 119.7 ?
    C2A_1 C3A_1 C4A_1 . . 119.22(15) ?
    C2A_1 C3A_1 H3A_1 . . 120.4 ?
    C4A_1 C3A_1 H3A_1 . . 120.4 ?
    C5A_1 C4A_1 C3A_1 . . 119.90(14) ?
    C5A_1 C4A_1 H4A_1 . . 120.0 ?
    C3A_1 C4A_1 H4A_1 . . 120.0 ?
    C4A_1 C5A_1 C6A_1 . . 121.23(15) ?
    C4A_1 C5A_1 H5A_1 . . 119.4 ?
    C6A_1 C5A_1 H5A_1 . . 119.4 ?
    C5A_1 C6A_1 C1A_1 . . 118.10(14) ?
    C5A_1 C6A_1 C7A_1 . . 121.49(14) ?
    C1A_1 C6A_1 C7A_1 . . 120.39(13) ?
    C6A_1 C7A_1 H7A_1 . . 109.5 ?
    C6A_1 C7A_1 H7B_1 . . 109.5 ?
    H7A_1 C7A_1 H7B_1 . . 109.5 ?
    C6A_1 C7A_1 H7C_1 . . 109.5 ?
    H7A_1 C7A_1 H7C_1 . . 109.5 ?
    H7B_1 C7A_1 H7C_1 . . 109.5 ?
    C2B_1 C1B_1 C6B_1 . . 120.0 ?
    C2B_1 C1B_1 H1B_1 . . 120.0 ?
    C6B_1 C1B_1 H1B_1 . . 120.0 ?
    C1B_1 C2B_1 C3B_1 . . 120.0 ?
    C1B_1 C2B_1 H2B_1 . . 120.0 ?
    C3B_1 C2B_1 H2B_1 . . 120.0 ?
    C4B_1 C3B_1 C2B_1 . . 120.0 ?
    C4B_1 C3B_1 H3B_1 . . 120.0 ?
    C2B_1 C3B_1 H3B_1 . . 120.0 ?
    C5B_1 C4B_1 C3B_1 . . 120.0 ?
    C5B_1 C4B_1 H4B_1 . . 120.0 ?
    C3B_1 C4B_1 H4B_1 . . 120.0 ?
    C4B_1 C5B_1 C6B_1 . . 120.0 ?
    C4B_1 C5B_1 H5B_1 . . 120.0 ?
    C6B_1 C5B_1 H5B_1 . . 120.0 ?
    C5B_1 C6B_1 C1B_1 . . 120.0 ?
    C5B_1 C6B_1 C7B_1 . . 120.1(11) ?
    C1B_1 C6B_1 C7B_1 . . 119.9(11) ?
    C6B_1 C7B_1 H7D_1 . . 109.5 ?
    C6B_1 C7B_1 H7E_1 . . 109.5 ?
    H7D_1 C7B_1 H7E_1 . . 109.5 ?
    C6B_1 C7B_1 H7F_1 . . 109.5 ?
    H7D_1 C7B_1 H7F_1 . . 109.5 ?
    H7E_1 C7B_1 H7F_1 . . 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
    C13 O1 C1 O2 . . . . 61.95(10) ?
    C13 O1 C1 C2 . . . . -179.41(8) ?
    C13 O1 C1 C6 . . . . -55.82(11) ?
    C28 O3 C2 C3 . . . . -1.52(15) ?
    C28 O3 C2 C1 . . . . -173.93(9) ?
    O2 C1 C2 O3 . . . . 72.62(10) ?
    O1 C1 C2 O3 . . . . -46.63(11) ?
    C6 C1 C2 O3 . . . . -168.43(8) ?
    O2 C1 C2 C3 . . . . -100.27(11) ?
    O1 C1 C2 C3 . . . . 140.48(10) ?
    C6 C1 C2 C3 . . . . 18.68(14) ?
    O3 C2 C3 C4 . . . . -173.62(10) ?
    C1 C2 C3 C4 . . . . -1.88(16) ?
    C2 C3 C4 O4 . . . . 162.84(11) ?
    C2 C3 C4 C5 . . . . -16.34(15) ?
    O4 C4 C5 C6 . . . . -163.20(10) ?
    C3 C4 C5 C6 . . . . 15.96(14) ?
    O4 C4 C5 C14 . . . . 17.01(16) ?
    C3 C4 C5 C14 . . . . -163.84(10) ?
    C14 C5 C6 C7 . . . . -4.99(15) ?
    C4 C5 C6 C7 . . . . 175.21(9) ?
    C14 C5 C6 C1 . . . . -178.18(9) ?
    C4 C5 C6 C1 . . . . 2.02(15) ?
    O2 C1 C6 C5 . . . . 101.41(11) ?
    O1 C1 C6 C5 . . . . -138.97(10) ?
    C2 C1 C6 C5 . . . . -18.74(14) ?
    O2 C1 C6 C7 . . . . -72.23(11) ?
    O1 C1 C6 C7 . . . . 47.39(11) ?
    C2 C1 C6 C7 . . . . 167.62(8) ?
    C5 C6 C7 C20 . . . . -7.97(15) ?
    C1 C6 C7 C20 . . . . 165.76(9) ?
    C5 C6 C7 C8 . . . . 171.64(9) ?
    C1 C6 C7 C8 . . . . -14.63(13) ?
    C20 C7 C8 C13 . . . . 168.70(9) ?
    C6 C7 C8 C13 . . . . -10.92(14) ?
    C20 C7 C8 C9 . . . . -6.61(15) ?
    C6 C7 C8 C9 . . . . 173.78(9) ?
    C13 C8 C9 C10 . . . . 0.42(15) ?
    C7 C8 C9 C10 . . . . 175.71(9) ?
    C13 C8 C9 C27 . . . . 176.99(9) ?
    C7 C8 C9 C27 . . . . -7.72(15) ?
    C8 C9 C10 C11 . . . . -0.63(16) ?
    C27 C9 C10 C11 . . . . -176.97(10) ?
    C9 C10 C11 C12 . . . . 0.15(17) ?
    C10 C11 C12 C13 . . . . 0.55(17) ?
    C11 C12 C13 O1 . . . . -178.61(9) ?
    C11 C12 C13 C8 . . . . -0.76(16) ?
    C1 O1 C13 C12 . . . . -150.21(10) ?
    C1 O1 C13 C8 . . . . 31.92(13) ?
    C9 C8 C13 C12 . . . . 0.28(16) ?
    C7 C8 C13 C12 . . . . -175.09(9) ?
    C9 C8 C13 O1 . . . . 178.09(9) ?
    C7 C8 C13 O1 . . . . 2.71(15) ?
    C6 C5 C14 C15 . . . . -168.99(10) ?
    C4 C5 C14 C15 . . . . 10.80(16) ?
    C6 C5 C14 C19 . . . . 8.63(15) ?
    C4 C5 C14 C19 . . . . -171.57(9) ?
    C19 C14 C15 C16 . . . . 1.24(16) ?
    C5 C14 C15 C16 . . . . 178.89(11) ?
    C14 C15 C16 C17 . . . . -1.55(18) ?
    C29 O5 C17 C18 . . . . 8.61(15) ?
    C29 O5 C17 C16 . . . . -172.42(10) ?
    C15 C16 C17 O5 . . . . 179.86(10) ?
    C15 C16 C17 C18 . . . . -1.12(17) ?
    O5 C17 C18 C19 . . . . -176.99(10) ?
    C16 C17 C18 C19 . . . . 4.08(16) ?
    C17 C18 C19 C14 . . . . -4.29(15) ?
    C17 C18 C19 C20 . . . . 179.49(10) ?
    C15 C14 C19 C18 . . . . 1.63(15) ?
    C5 C14 C19 C18 . . . . -176.09(9) ?
    C15 C14 C19 C20 . . . . 177.91(9) ?
    C5 C14 C19 C20 . . . . 0.19(15) ?
    C6 C7 C20 C19 . . . . 16.52(14) ?
    C8 C7 C20 C19 . . . . -163.09(9) ?
    C6 C7 C20 C21 . . . . -161.90(9) ?
    C8 C7 C20 C21 . . . . 18.49(14) ?
    C18 C19 C20 C7 . . . . 163.57(10) ?
    C14 C19 C20 C7 . . . . -12.59(14) ?
    C18 C19 C20 C21 . . . . -18.16(15) ?
    C14 C19 C20 C21 . . . . 165.68(10) ?
    C7 C20 C21 C22 . . . . 156.12(10) ?
    C19 C20 C21 C22 . . . . -22.16(16) ?
    C7 C20 C21 C27 . . . . -16.44(14) ?
    C19 C20 C21 C27 . . . . 165.29(10) ?
    C27 C21 C22 C23 . . . . -4.74(16) ?
    C20 C21 C22 C23 . . . . -177.44(10) ?
    C21 C22 C23 C24 . . . . 0.58(17) ?
    C22 C23 C24 C26 . . . . 2.88(17) ?
    C23 C24 C26 C27 . . . . -2.03(18) ?
    C24 C26 C27 C21 . . . . -2.22(17) ?
    C24 C26 C27 C9 . . . . 173.56(10) ?
    C22 C21 C27 C26 . . . . 5.46(15) ?
    C20 C21 C27 C26 . . . . 178.35(9) ?
    C22 C21 C27 C9 . . . . -170.31(10) ?
    C20 C21 C27 C9 . . . . 2.58(15) ?
    C10 C9 C27 C26 . . . . 10.13(16) ?
    C8 C9 C27 C26 . . . . -166.25(10) ?
    C10 C9 C27 C21 . . . . -174.16(10) ?
    C8 C9 C27 C21 . . . . 9.46(15) ?
    C6A_1 C1A_1 C2A_1 C3A_1 . . . . -0.6(2) ?
    C1A_1 C2A_1 C3A_1 C4A_1 . . . . 0.0(2) ?
    C2A_1 C3A_1 C4A_1 C5A_1 . . . . 0.2(2) ?
    C3A_1 C4A_1 C5A_1 C6A_1 . . . . 0.2(2) ?
    C4A_1 C5A_1 C6A_1 C1A_1 . . . . -0.8(2) ?
    C4A_1 C5A_1 C6A_1 C7A_1 . . . . 177.48(15) ?
    C2A_1 C1A_1 C6A_1 C5A_1 . . . . 1.0(2) ?
    C2A_1 C1A_1 C6A_1 C7A_1 . . . . -177.33(14) ?
    C6B_1 C1B_1 C2B_1 C3B_1 . . . . 0 ?
    C1B_1 C2B_1 C3B_1 C4B_1 . . . . 0 ?
    C2B_1 C3B_1 C4B_1 C5B_1 . . . . 0 ?
    C3B_1 C4B_1 C5B_1 C6B_1 . . . . 0 ?
    C4B_1 C5B_1 C6B_1 C1B_1 . . . . 0 ?
    C4B_1 C5B_1 C6B_1 C7B_1 . . . . -177.8(11) ?
    C2B_1 C1B_1 C6B_1 C5B_1 . . . . 0 ?
    C2B_1 C1B_1 C6B_1 C7B_1 . . . . 177.8(11) ?

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
    O2 H1 O4 4 0.895(18) 1.983(19) 2.8143(11) 153.9(16) ?