 
data_marc004a 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C28 H18 O5, C7 H8'
_chemical_formula_sum 
 'C35 H26 O5' 
_chemical_formula_weight          526.56 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            15 
_space_group_name_H-M_alt         'C 2/c' 
_space_group_name_Hall            '-C 2yc' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, 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_temperature     100(2) 
_cell_measurement_reflns_used     9321 
_cell_measurement_theta_min       4.00 
_cell_measurement_theta_max       75.28 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.406 
_exptl_crystal_F_000              2208 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.195 
_exptl_crystal_size_mid           0.184 
_exptl_crystal_size_min           0.180 
_exptl_absorpt_coefficient_mu     0.753 
_shelx_estimated_absorpt_T_min    0.867 
_shelx_estimated_absorpt_T_max    0.876 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7072   
_exptl_absorpt_correction_T_max   0.7539 
_exptl_absorpt_process_details 
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.33 
_diffrn_reflns_number             35825 
_diffrn_reflns_av_unetI/netI      0.0239 
_diffrn_reflns_av_R_equivalents   0.0320 
_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 
_diffrn_reflns_theta_min          4.443 
_diffrn_reflns_theta_max          75.481 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.991 
_diffrn_measured_fraction_theta_full  0.998 
_diffrn_reflns_Laue_measured_fraction_max    0.991 
_diffrn_reflns_Laue_measured_fraction_full   0.998 
_diffrn_reflns_point_group_measured_fraction_max   0.991 
_diffrn_reflns_point_group_measured_fraction_full  0.998 
_reflns_number_total              5111 
_reflns_number_gt                 4759 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0549P)²+3.3116P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      iterative 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          5111 
_refine_ls_number_parameters      445 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0378 
_refine_ls_R_factor_gt            0.0356 
_refine_ls_wR_factor_ref          0.0994 
_refine_ls_wR_factor_gt           0.0973 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.040 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.33318(4) 0.53069(6) 0.17978(3) 0.01855(17) Uani 1 1 d . . . . . 
O2 O 0.26481(4) 0.48558(7) 0.26194(3) 0.01875(17) Uani 1 1 d . . . . . 
O3 O 0.24533(4) 0.36741(7) 0.14706(3) 0.02105(17) Uani 1 1 d . . . . . 
O4 O 0.34964(4) 0.10390(7) 0.28195(4) 0.02448(18) Uani 1 1 d . . . . . 
O5 O 0.61701(4) 0.23392(7) 0.43052(4) 0.02549(19) Uani 1 1 d . . . . . 
C1 C 0.31567(5) 0.44270(9) 0.22376(5) 0.0168(2) Uani 1 1 d . . . . . 
C2 C 0.28967(5) 0.33633(9) 0.18977(5) 0.0179(2) Uani 1 1 d . . . . . 
C3 C 0.30513(5) 0.22627(9) 0.20721(5) 0.0199(2) Uani 1 1 d . . . . . 
C4 C 0.34920(5) 0.20320(9) 0.25846(5) 0.0191(2) Uani 1 1 d . . . . . 
C5 C 0.39184(5) 0.30235(9) 0.28122(5) 0.0172(2) Uani 1 1 d . . . . . 
C6 C 0.37551(5) 0.41489(9) 0.26334(5) 0.0164(2) Uani 1 1 d . . . . . 
C7 C 0.40981(5) 0.51540(9) 0.28611(5) 0.0163(2) Uani 1 1 d . . . . . 
C8 C 0.39591(5) 0.62869(9) 0.25897(5) 0.0167(2) Uani 1 1 d . . . . . 
C9 C 0.42317(5) 0.73327(9) 0.28317(5) 0.0179(2) Uani 1 1 d . . . . . 
C10 C 0.41168(6) 0.84023(10) 0.25244(5) 0.0214(2) Uani 1 1 d . . . . . 
C11 C 0.37507(6) 0.84209(10) 0.19951(5) 0.0224(2) Uani 1 1 d . . . . . 
C12 C 0.34823(6) 0.73848(10) 0.17490(5) 0.0210(2) Uani 1 1 d . . . . . 
C13 C 0.35856(5) 0.63336(9) 0.20498(5) 0.0178(2) Uani 1 1 d . . . . . 
C14 C 0.44885(5) 0.28609(9) 0.32047(5) 0.0178(2) Uani 1 1 d . . . . . 
C15 C 0.47626(6) 0.17264(10) 0.33283(5) 0.0226(2) Uani 1 1 d . . . . . 
C16 C 0.53108(6) 0.15825(10) 0.36936(5) 0.0241(2) Uani 1 1 d . . . . . 
C17 C 0.56288(5) 0.25766(10) 0.39465(5) 0.0209(2) Uani 1 1 d . . . . . 
C18 C 0.53974(5) 0.36944(10) 0.38195(5) 0.0186(2) Uani 1 1 d . . . . . 
C19 C 0.48106(5) 0.38713(9) 0.34646(4) 0.0167(2) Uani 1 1 d . . . . . 
C20 C 0.45604(5) 0.50431(9) 0.33329(5) 0.0163(2) Uani 1 1 d . . . . . 
C21 C 0.47371(5) 0.61254(9) 0.36634(5) 0.0173(2) Uani 1 1 d . . . . . 
C22 C 0.49849(5) 0.60993(10) 0.42627(5) 0.0205(2) Uani 1 1 d . . . . . 
C23 C 0.51247(6) 0.71254(11) 0.45774(5) 0.0236(2) Uani 1 1 d . . . . . 
C24 C 0.50174(6) 0.82221(10) 0.43089(5) 0.0250(2) Uani 1 1 d . . . . . 
C26 C 0.47433(6) 0.82769(10) 0.37387(5) 0.0228(2) Uani 1 1 d . . . . . 
C27 C 0.45861(5) 0.72479(9) 0.34080(5) 0.0183(2) Uani 1 1 d . . . . . 
C28 C 0.21219(6) 0.27185(11) 0.11596(5) 0.0242(2) Uani 1 1 d . . . . . 
C29 C 0.64523(6) 0.33192(12) 0.46295(5) 0.0269(3) Uani 1 1 d . . . . . 
H1 H 0.2294(9) 0.5054(16) 0.2392(8) 0.047(5) Uiso 1 1 d . . . . . 
H2 H 0.2840(8) 0.1578(14) 0.1896(7) 0.030(4) Uiso 1 1 d . . . . . 
H3 H 0.4290(7) 0.9155(13) 0.2678(6) 0.026(3) Uiso 1 1 d . . . . . 
H4 H 0.3677(7) 0.9169(13) 0.1790(6) 0.023(3) Uiso 1 1 d . . . . . 
H5 H 0.3220(7) 0.7399(13) 0.1373(7) 0.029(4) Uiso 1 1 d . . . . . 
H6 H 0.4546(8) 0.1045(13) 0.3133(7) 0.031(4) Uiso 1 1 d . . . . . 
H7 H 0.5497(8) 0.0767(14) 0.3782(7) 0.033(4) Uiso 1 1 d . . . . . 
H8 H 0.5648(7) 0.4358(13) 0.3949(6) 0.022(3) Uiso 1 1 d . . . . . 
H9 H 0.5030(7) 0.5339(13) 0.4468(6) 0.024(3) Uiso 1 1 d . . . . . 
H10 H 0.5288(7) 0.7087(12) 0.4998(7) 0.026(3) Uiso 1 1 d . . . . . 
H11 H 0.5119(8) 0.8961(14) 0.4526(7) 0.034(4) Uiso 1 1 d . . . . . 
H12 H 0.4636(7) 0.9062(13) 0.3578(7) 0.029(4) Uiso 1 1 d . . . . . 
H13 H 0.1825(8) 0.3116(14) 0.0861(7) 0.034(4) Uiso 1 1 d . . . . . 
H14 H 0.1872(7) 0.2253(13) 0.1444(7) 0.030(4) Uiso 1 1 d . . . . . 
H15 H 0.2451(7) 0.2233(13) 0.0948(6) 0.025(3) Uiso 1 1 d . . . . . 
H16 H 0.6112(7) 0.3686(12) 0.4890(6) 0.024(3) Uiso 1 1 d . . . . . 
H17 H 0.6646(7) 0.3895(12) 0.4349(6) 0.024(3) Uiso 1 1 d . . . . . 
H18 H 0.6811(8) 0.2967(13) 0.4883(7) 0.031(4) Uiso 1 1 d . . . . . 
C1A_1 C 0.74597(8) 0.60110(14) 0.45965(6) 0.0289(3) Uani 0.8961(17) 1 d . . P A 1 
H1A_1 H 0.750774 0.615548 0.417523 0.035 Uiso 0.8961(17) 1 calc R U P A 1 
C2A_1 C 0.68523(7) 0.62439(14) 0.48755(7) 0.0344(3) Uani 0.8961(17) 1 d . . P A 1 
H2A_1 H 0.648938 0.655273 0.464514 0.041 Uiso 0.8961(17) 1 calc R U P A 1 
C3A_1 C 0.67687(9) 0.60312(15) 0.54866(8) 0.0357(4) Uani 0.8961(17) 1 d . . P A 1 
H3A_1 H 0.635100 0.619232 0.567740 0.043 Uiso 0.8961(17) 1 calc R U P A 1 
C4A_1 C 0.73028(10) 0.55788(14) 0.58187(7) 0.0379(4) Uani 0.8961(17) 1 d . . P A 1 
H4A_1 H 0.725141 0.542617 0.623888 0.046 Uiso 0.8961(17) 1 calc R U P A 1 
C5A_1 C 0.79114(9) 0.53502(14) 0.55358(7) 0.0345(3) Uani 0.8961(17) 1 d . . P A 1 
H5A_1 H 0.827360 0.503812 0.576577 0.041 Uiso 0.8961(17) 1 calc R U P A 1 
C6A_1 C 0.80008(7) 0.55691(12) 0.49228(6) 0.0267(3) Uani 0.8961(17) 1 d . . P A 1 
C7A_1 C 0.86666(8) 0.53701(16) 0.46191(8) 0.0402(4) Uani 0.8961(17) 1 d . . P A 1 
H7A_1 H 0.859515 0.522045 0.418703 0.060 Uiso 0.8961(17) 1 calc R U P A 1 
H7B_1 H 0.889013 0.468691 0.480298 0.060 Uiso 0.8961(17) 1 calc R U P A 1 
H7C_1 H 0.894877 0.607321 0.466924 0.060 Uiso 0.8961(17) 1 calc R U P A 1 
C1B_1 C 0.7329(4) 0.6243(9) 0.4741(4) 0.0289(3) Uani 0.1039(17) 1 d G . P A 2 
H1B_1 H 0.692890 0.665526 0.463894 0.035 Uiso 0.1039(17) 1 calc R U P A 2 
C2B_1 C 0.7839(5) 0.6124(9) 0.4316(3) 0.0344(3) Uani 0.1039(17) 1 d G . P A 2 
H2B_1 H 0.778811 0.645521 0.392370 0.041 Uiso 0.1039(17) 1 calc R U P A 2 
C3B_1 C 0.8425(4) 0.5520(9) 0.4465(4) 0.0357(4) Uani 0.1039(17) 1 d G . P A 2 
H3B_1 H 0.877348 0.543889 0.417481 0.043 Uiso 0.1039(17) 1 calc R U P A 2 
C4B_1 C 0.8500(4) 0.5035(9) 0.5039(4) 0.0379(4) Uani 0.1039(17) 1 d G . P A 2 
H4B_1 H 0.889963 0.462262 0.514116 0.046 Uiso 0.1039(17) 1 calc R U P A 2 
C5B_1 C 0.7989(5) 0.5154(9) 0.5464(3) 0.0345(3) Uani 0.1039(17) 1 d G . P A 2 
H5B_1 H 0.804043 0.482266 0.585641 0.041 Uiso 0.1039(17) 1 calc R U P A 2 
C6B_1 C 0.7404(4) 0.5758(9) 0.5315(4) 0.0267(3) Uani 0.1039(17) 1 d G . P A 2 
C7B_1 C 0.6902(9) 0.5912(17) 0.5745(9) 0.0402(4) Uani 0.1039(17) 1 d . . P A 2 
H7D_1 H 0.709540 0.583428 0.615136 0.060 Uiso 0.1039(17) 1 calc R U P A 2 
H7E_1 H 0.655353 0.531065 0.568815 0.060 Uiso 0.1039(17) 1 calc R U P A 2 
H7F_1 H 0.670394 0.669995 0.569988 0.060 Uiso 0.1039(17) 1 calc R U P A 2 
  
  
_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 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 0.9500 . ? 
C2A_1 C3A_1 1.382(2) . ? 
C2A_1 H2A_1 0.9500 . ? 
C3A_1 C4A_1 1.389(3) . ? 
C3A_1 H3A_1 0.9500 . ? 
C4A_1 C5A_1 1.388(3) . ? 
C4A_1 H4A_1 0.9500 . ? 
C5A_1 C6A_1 1.388(2) . ? 
C5A_1 H5A_1 0.9500 . ? 
C6A_1 C7A_1 1.503(2) . ? 
C7A_1 H7A_1 0.9800 . ? 
C7A_1 H7B_1 0.9800 . ? 
C7A_1 H7C_1 0.9800 . ? 
C1B_1 C2B_1 1.3900 . ? 
C1B_1 C6B_1 1.3900 . ? 
C1B_1 H1B_1 0.9500 . ? 
C2B_1 C3B_1 1.3900 . ? 
C2B_1 H2B_1 0.9500 . ? 
C3B_1 C4B_1 1.3900 . ? 
C3B_1 H3B_1 0.9500 . ? 
C4B_1 C5B_1 1.3900 . ? 
C4B_1 H4B_1 0.9500 . ? 
C5B_1 C6B_1 1.3900 . ? 
C5B_1 H5B_1 0.9500 . ? 
C6B_1 C7B_1 1.390(19) . ? 
C7B_1 H7D_1 0.9800 . ? 
C7B_1 H7E_1 0.9800 . ? 
C7B_1 H7F_1 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
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 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _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 0.0 . . . . ? 
C1B_1 C2B_1 C3B_1 C4B_1 0.0 . . . . ? 
C2B_1 C3B_1 C4B_1 C5B_1 0.0 . . . . ? 
C3B_1 C4B_1 C5B_1 C6B_1 0.0 . . . . ? 
C4B_1 C5B_1 C6B_1 C1B_1 0.0 . . . . ? 
C4B_1 C5B_1 C6B_1 C7B_1 -177.8(11) . . . . ? 
C2B_1 C1B_1 C6B_1 C5B_1 0.0 . . . . ? 
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_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O2 H1 O4  0.895(18) 1.983(19) 2.8143(11) 153.9(16) 4 yes 
  
_refine_diff_density_max    0.293 
_refine_diff_density_min   -0.227 
_refine_diff_density_rms    0.049 
  
  
  
