# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc13r6hk
_database_code_depnum_ccdc_archive 'CCDC 1035198'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H42 O12'
_chemical_formula_sum            'C56 H42 O12'
_chemical_formula_weight         906.89

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.2283(4)
_cell_length_b                   20.8486(7)
_cell_length_c                   24.0242(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5623.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.86

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      1.070
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   0.986
_exptl_transmission_factor_max   0.989
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9814
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            25176
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.293
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             9670
_reflns_number_gt                5440
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.918

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXL-2014 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1070P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9670
_refine_ls_number_parameters     624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_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
C1 C 0.4612(6) 0.7655(3) 0.2616(3) 0.0291(16) Uani 1 1 d . . . . .
H1 H 0.5308 0.7431 0.2465 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4419(6) 0.7376(3) 0.3212(3) 0.0276(16) Uani 1 1 d . . . . .
H2 H 0.4284 0.6916 0.3156 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3293(6) 0.7620(3) 0.3471(3) 0.0319(17) Uani 1 1 d . . . . .
C4 C 0.3159(6) 0.8251(3) 0.3681(3) 0.0331(17) Uani 1 1 d . . . . .
C5 C 0.4224(6) 0.8701(3) 0.3615(3) 0.0265(15) Uani 1 1 d . . . . .
H5 H 0.4875 0.8520 0.3836 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4694(6) 0.8787(3) 0.3031(3) 0.0319(17) Uani 1 1 d . . . . .
C7 C 0.4924(6) 0.8364(3) 0.2598(3) 0.0303(16) Uani 1 1 d . . . . .
C8 C 0.2302(7) 0.7216(4) 0.3535(3) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.1237(7) 0.7423(4) 0.3776(3) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.0588 0.7148 0.3806 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1172(6) 0.8044(4) 0.3968(3) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.2117(7) 0.8455(4) 0.3928(3) 0.0386(19) Uani 1 1 d . . . . .
H11 H 0.2057 0.8870 0.4068 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4069(7) 0.9396(3) 0.3805(3) 0.0351(18) Uani 1 1 d . . . . .
H12 H 0.3241 0.9522 0.3737 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4363(7) 0.9545(3) 0.4407(3) 0.0398(19) Uani 1 1 d . . . . .
C14 C 0.4654(7) 1.0164(4) 0.4577(3) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.4650 1.0494 0.4317 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4948(9) 1.0300(4) 0.5124(4) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.5184 1.0711 0.5228 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4885(8) 0.9821(4) 0.5507(4) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.4595(10) 0.9219(4) 0.5362(4) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.4572 0.8899 0.5632 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4331(8) 0.9073(4) 0.4818(3) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.4128 0.8655 0.4722 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5056(7) 0.9440(3) 0.2977(3) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.5608(7) 0.9682(3) 0.2498(3) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.5809 1.0114 0.2465 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5834(7) 0.9259(3) 0.2089(3) 0.042(2) Uani 1 1 d . . . . .
C22 C 0.5502(6) 0.8605(3) 0.2119(3) 0.0376(18) Uani 1 1 d . . . . .
H22 H 0.5665 0.8333 0.1822 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5515(6) 0.7416(3) 0.3595(3) 0.0308(17) Uani 1 1 d . . . . .
C24 C 0.6636(6) 0.7577(4) 0.3410(3) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.6758 0.7667 0.3036 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7555(7) 0.7604(4) 0.3767(4) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.8300 0.7719 0.3631 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7441(7) 0.7470(4) 0.4326(3) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.6336(8) 0.7307(5) 0.4517(4) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.6218 0.7228 0.4893 0.086 Uiso 1 1 calc R U . . .
C28 C 0.5394(7) 0.7260(4) 0.4148(3) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.4659 0.7119 0.4278 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3533(6) 0.7454(3) 0.2232(3) 0.0274(16) Uani 1 1 d . . . . .
H29 H 0.2840 0.7429 0.2479 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3204(6) 0.7937(3) 0.1785(3) 0.0349(18) Uani 1 1 d . . . . .
C31 C 0.3437(6) 0.7864(3) 0.1228(3) 0.0298(16) Uani 1 1 d . . . . .
C32 C 0.3963(6) 0.7313(3) 0.0881(3) 0.0267(16) Uani 1 1 d . . . . .
H32 H 0.3321 0.7002 0.0821 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4994(6) 0.6948(3) 0.1142(3) 0.0228(15) Uani 1 1 d . . . . .
C34 C 0.4872(6) 0.6701(3) 0.1672(3) 0.0289(16) Uani 1 1 d . . . . .
C35 C 0.3740(6) 0.6759(3) 0.2018(3) 0.0275(16) Uani 1 1 d . . . . .
H35 H 0.3883 0.6501 0.2352 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5848(6) 0.6355(3) 0.1895(3) 0.0272(16) Uani 1 1 d . . . . .
C37 C 0.6856(6) 0.6254(3) 0.1598(3) 0.0358(18) Uani 1 1 d . . . . .
H37 H 0.7491 0.6034 0.1758 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6941(6) 0.6482(3) 0.1049(3) 0.0358(18) Uani 1 1 d . . . . .
C39 C 0.6029(6) 0.6845(3) 0.0834(3) 0.0320(17) Uani 1 1 d . . . . .
H39 H 0.6102 0.7022 0.0481 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4183(7) 0.7637(3) 0.0332(3) 0.0350(18) Uani 1 1 d . . . . .
H40 H 0.4994 0.7810 0.0331 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4018(7) 0.7235(4) -0.0184(3) 0.042(2) Uani 1 1 d . . . . .
C42 C 0.4818(7) 0.7252(4) -0.0623(3) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.5502 0.7500 -0.0589 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4643(8) 0.6930(5) -0.1083(4) 0.058(2) Uani 1 1 d . . . . .
H43 H 0.5190 0.6966 -0.1372 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3673(9) 0.6544(4) -0.1147(4) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.2871(8) 0.6499(4) -0.0737(4) 0.055(2) Uani 1 1 d . . . . .
H45 H 0.2216 0.6229 -0.0776 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3015(7) 0.6855(4) -0.0254(3) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.2439 0.6838 0.0024 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3050(7) 0.8326(3) 0.0858(3) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.2458(9) 0.8867(4) 0.0996(4) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.2244 0.9176 0.0735 0.073 Uiso 1 1 calc R U . . .
C49 C 0.2192(8) 0.8924(4) 0.1561(4) 0.052(2) Uani 1 1 d . . . . .
C50 C 0.2563(7) 0.8491(4) 0.1948(3) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.2395 0.8559 0.2323 0.056 Uiso 1 1 calc R U . . .
C51 C 0.2649(6) 0.6460(3) 0.1740(3) 0.0329(17) Uani 1 1 d . . . . .
C52 C 0.2809(6) 0.5889(3) 0.1454(4) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.3562 0.5703 0.1443 0.050 Uiso 1 1 calc R U . . .
C53 C 0.1865(7) 0.5587(4) 0.1180(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.1990 0.5214 0.0976 0.071 Uiso 1 1 calc R U . . .
C54 C 0.0762(7) 0.5848(4) 0.1219(4) 0.054(2) Uani 1 1 d . . . . .
C55 C 0.0591(7) 0.6400(4) 0.1517(3) 0.047(2) Uani 1 1 d . . . . .
H55 H -0.0169 0.6573 0.1548 0.056 Uiso 1 1 calc R U . . .
C56 C 0.1532(7) 0.6696(3) 0.1768(3) 0.0398(19) Uani 1 1 d . . . . .
H56 H 0.1399 0.7073 0.1965 0.048 Uiso 1 1 calc R U . . .
O1 O 0.2375(6) 0.6609(2) 0.3326(3) 0.0612(17) Uani 1 1 d . . . . .
H1A H 0.2735 0.6379 0.3546 0.092 Uiso 1 1 calc R U . . .
O2 O 0.0117(5) 0.8249(3) 0.4216(3) 0.0620(16) Uani 1 1 d . . . . .
H2A H -0.0294 0.7937 0.4296 0.093 Uiso 1 1 calc R U . . .
O3 O 0.4842(5) 0.9786(2) 0.3446(2) 0.0494(15) Uani 1 1 d . . . . .
O4 O 0.5142(7) 0.9981(3) 0.6053(2) 0.0709(19) Uani 1 1 d . . . . .
H4 H 0.5558 0.9700 0.6192 0.106 Uiso 1 1 calc R U . . .
O5 O 0.6406(6) 0.9440(2) 0.1596(2) 0.0595(17) Uani 1 1 d . . . . .
H5A H 0.6532 0.9828 0.1601 0.089 Uiso 1 1 calc R U . . .
O6 O 0.8367(5) 0.7487(4) 0.4691(3) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.837(7) 0.786(6) 0.487(5) 0.122 Uiso 1 1 calc R U . . .
O7 O 0.5732(5) 0.6128(2) 0.2429(2) 0.0451(14) Uani 1 1 d . . . . .
H7 H 0.6324 0.5918 0.2512 0.068 Uiso 1 1 calc R U . . .
O8 O 0.7946(4) 0.6331(3) 0.0752(2) 0.0502(15) Uani 1 1 d . . . . .
H8 H 0.7931 0.6517 0.0452 0.075 Uiso 1 1 calc R U . . .
O9 O 0.3336(5) 0.8178(2) 0.0313(2) 0.0436(13) Uani 1 1 d . . . . .
O10 O 0.3539(7) 0.6197(3) -0.1640(2) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.3299 0.5835 -0.1568 0.116 Uiso 1 1 calc R U . . .
O11 O -0.0171(5) 0.5536(3) 0.0943(3) 0.087(2) Uani 1 1 d . . . . .
H11A H 0.0059 0.5414 0.0636 0.130 Uiso 1 1 calc R U . . .
O12 O 0.1513(7) 0.9448(3) 0.1754(3) 0.078(2) Uani 1 1 d . . . . .
H12A H 0.1016 0.9546 0.1519 0.116 Uiso 1 1 calc R U . . .


_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
C1 C7 1.518(9) . ?
C1 C2 1.563(9) . ?
C1 C29 1.579(9) . ?
C1 H1 0.9800 . ?
C2 C3 1.498(9) . ?
C2 C23 1.537(9) . ?
C2 H2 0.9800 . ?
C3 C8 1.404(10) . ?
C3 C4 1.417(10) . ?
C4 C11 1.380(10) . ?
C4 C5 1.529(9) . ?
C5 C6 1.509(9) . ?
C5 C12 1.528(9) . ?
C5 H5 0.9800 . ?
C6 C7 1.390(9) . ?
C6 C19 1.426(10) . ?
C7 C22 1.413(10) . ?
C8 O1 1.363(9) . ?
C8 C9 1.398(11) . ?
C9 C10 1.376(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(11) . ?
C10 O2 1.394(9) . ?
C11 H11 0.9300 . ?
C12 O3 1.470(8) . ?
C12 C13 1.515(10) . ?
C12 H12 0.9800 . ?
C13 C14 1.392(10) . ?
C13 C18 1.394(11) . ?
C14 C15 1.384(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(12) . ?
C16 O4 1.384(9) . ?
C17 C18 1.376(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O3 1.360(8) . ?
C19 C20 1.400(10) . ?
C20 C21 1.346(10) . ?
C20 H20 0.9300 . ?
C21 O5 1.399(9) . ?
C21 C22 1.414(10) . ?
C22 H22 0.9300 . ?
C23 C28 1.375(10) . ?
C23 C24 1.376(10) . ?
C24 C25 1.342(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(12) . ?
C25 H25 0.9300 . ?
C26 O6 1.362(9) . ?
C26 C27 1.365(11) . ?
C27 C28 1.383(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.518(9) . ?
C29 C35 1.554(9) . ?
C29 H29 0.9800 . ?
C30 C31 1.373(10) . ?
C30 C50 1.416(10) . ?
C31 C47 1.380(10) . ?
C31 C32 1.537(9) . ?
C32 C40 1.503(9) . ?
C32 C33 1.521(9) . ?
C32 H32 0.9800 . ?
C33 C34 1.380(9) . ?
C33 C39 1.395(10) . ?
C34 C36 1.417(9) . ?
C34 C35 1.524(9) . ?
C35 C51 1.528(9) . ?
C35 H35 0.9800 . ?
C36 C37 1.354(10) . ?
C36 O7 1.374(8) . ?
C37 C38 1.406(10) . ?
C37 H37 0.9300 . ?
C38 O8 1.371(9) . ?
C38 C39 1.374(10) . ?
C39 H39 0.9300 . ?
C40 O9 1.475(8) . ?
C40 C41 1.507(10) . ?
C40 H40 0.9800 . ?
C41 C42 1.386(11) . ?
C41 C46 1.387(11) . ?
C42 C43 1.308(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.338(12) . ?
C44 O10 1.397(10) . ?
C45 C46 1.387(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.351(11) . ?
C47 O9 1.384(9) . ?
C48 C49 1.396(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.361(11) . ?
C49 O12 1.411(9) . ?
C50 H50 0.9300 . ?
C51 C56 1.348(10) . ?
C51 C52 1.388(9) . ?
C52 C53 1.397(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.356(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(11) . ?
C54 O11 1.401(9) . ?
C55 C56 1.365(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
O1 H1A 0.8200 . ?
O2 H2A 0.8200 . ?
O4 H4 0.8200 . ?
O5 H5A 0.8200 . ?
O6 H6 0.89(12) . ?
O7 H7 0.8200 . ?
O8 H8 0.8200 . ?
O10 H10 0.8200 . ?
O11 H11A 0.8200 . ?
O12 H12A 0.8200 . ?

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
C7 C1 C2 114.9(6) . . ?
C7 C1 C29 114.8(5) . . ?
C2 C1 C29 109.2(5) . . ?
C7 C1 H1 105.7 . . ?
C2 C1 H1 105.7 . . ?
C29 C1 H1 105.7 . . ?
C3 C2 C23 114.1(6) . . ?
C3 C2 C1 111.8(5) . . ?
C23 C2 C1 114.6(5) . . ?
C3 C2 H2 105.0 . . ?
C23 C2 H2 105.0 . . ?
C1 C2 H2 105.0 . . ?
C8 C3 C4 115.8(6) . . ?
C8 C3 C2 120.6(6) . . ?
C4 C3 C2 123.6(6) . . ?
C11 C4 C3 122.0(7) . . ?
C11 C4 C5 121.3(6) . . ?
C3 C4 C5 116.7(6) . . ?
C6 C5 C12 101.9(5) . . ?
C6 C5 C4 116.3(5) . . ?
C12 C5 C4 117.5(6) . . ?
C6 C5 H5 106.8 . . ?
C12 C5 H5 106.8 . . ?
C4 C5 H5 106.8 . . ?
C7 C6 C19 119.0(6) . . ?
C7 C6 C5 133.3(6) . . ?
C19 C6 C5 107.4(6) . . ?
C6 C7 C22 118.0(6) . . ?
C6 C7 C1 123.6(6) . . ?
C22 C7 C1 118.4(6) . . ?
O1 C8 C9 119.4(7) . . ?
O1 C8 C3 118.0(7) . . ?
C9 C8 C3 122.5(7) . . ?
C10 C9 C8 118.3(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 O2 119.7(8) . . ?
C9 C10 O2 118.5(7) . . ?
C10 C11 C4 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C4 C11 H11 120.2 . . ?
O3 C12 C13 108.5(6) . . ?
O3 C12 C5 106.3(5) . . ?
C13 C12 C5 117.1(6) . . ?
O3 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C5 C12 H12 108.2 . . ?
C14 C13 C18 116.8(7) . . ?
C14 C13 C12 121.5(7) . . ?
C18 C13 C12 121.6(6) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 121.7(8) . . ?
C17 C16 O4 121.4(9) . . ?
C15 C16 O4 117.0(8) . . ?
C16 C17 C18 120.3(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.8(8) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O3 C19 C20 124.5(6) . . ?
O3 C19 C6 112.3(6) . . ?
C20 C19 C6 123.1(7) . . ?
C21 C20 C19 116.5(6) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 O5 121.8(6) . . ?
C20 C21 C22 123.0(7) . . ?
O5 C21 C22 115.1(6) . . ?
C7 C22 C21 120.4(7) . . ?
C7 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C28 C23 C24 117.3(7) . . ?
C28 C23 C2 119.0(6) . . ?
C24 C23 C2 123.6(6) . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 122.8(7) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
O6 C26 C27 118.9(8) . . ?
O6 C26 C25 123.5(8) . . ?
C27 C26 C25 117.6(7) . . ?
C26 C27 C28 119.8(8) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 121.8(7) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C35 114.8(5) . . ?
C30 C29 C1 115.0(5) . . ?
C35 C29 C1 109.1(5) . . ?
C30 C29 H29 105.7 . . ?
C35 C29 H29 105.7 . . ?
C1 C29 H29 105.7 . . ?
C31 C30 C50 117.2(7) . . ?
C31 C30 C29 124.8(6) . . ?
C50 C30 C29 117.9(6) . . ?
C30 C31 C47 119.3(7) . . ?
C30 C31 C32 133.2(6) . . ?
C47 C31 C32 107.1(6) . . ?
C40 C32 C33 117.6(5) . . ?
C40 C32 C31 101.7(5) . . ?
C33 C32 C31 116.2(5) . . ?
C40 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C31 C32 H32 106.9 . . ?
C34 C33 C39 121.0(6) . . ?
C34 C33 C32 119.5(6) . . ?
C39 C33 C32 119.5(6) . . ?
C33 C34 C36 117.5(6) . . ?
C33 C34 C35 123.8(6) . . ?
C36 C34 C35 118.7(6) . . ?
C34 C35 C51 113.5(5) . . ?
C34 C35 C29 112.3(5) . . ?
C51 C35 C29 113.9(5) . . ?
C34 C35 H35 105.4 . . ?
C51 C35 H35 105.4 . . ?
C29 C35 H35 105.4 . . ?
C37 C36 O7 121.1(6) . . ?
C37 C36 C34 121.8(6) . . ?
O7 C36 C34 117.1(6) . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
O8 C38 C39 123.0(7) . . ?
O8 C38 C37 117.8(6) . . ?
C39 C38 C37 119.2(7) . . ?
C38 C39 C33 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
C33 C39 H39 119.8 . . ?
O9 C40 C32 105.4(5) . . ?
O9 C40 C41 108.7(5) . . ?
C32 C40 C41 116.8(6) . . ?
O9 C40 H40 108.6 . . ?
C32 C40 H40 108.6 . . ?
C41 C40 H40 108.6 . . ?
C42 C41 C46 116.7(8) . . ?
C42 C41 C40 122.1(7) . . ?
C46 C41 C40 121.2(7) . . ?
C43 C42 C41 122.2(8) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 121.2(8) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 O10 121.0(8) . . ?
C43 C44 O10 119.2(8) . . ?
C44 C45 C46 120.0(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.1(8) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C31 125.5(7) . . ?
C48 C47 O9 122.1(7) . . ?
C31 C47 O9 112.4(6) . . ?
C47 C48 C49 114.5(8) . . ?
C47 C48 H48 122.8 . . ?
C49 C48 H48 122.8 . . ?
C50 C49 C48 122.9(8) . . ?
C50 C49 O12 117.0(8) . . ?
C48 C49 O12 120.1(7) . . ?
C49 C50 C30 120.5(7) . . ?
C49 C50 H50 119.8 . . ?
C30 C50 H50 119.8 . . ?
C56 C51 C52 117.3(6) . . ?
C56 C51 C35 125.1(6) . . ?
C52 C51 C35 117.6(6) . . ?
C51 C52 C53 121.4(7) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 118.7(7) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 120.1(7) . . ?
C53 C54 O11 117.7(7) . . ?
C55 C54 O11 122.2(7) . . ?
C56 C55 C54 120.2(7) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C51 C56 C55 122.2(7) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C8 O1 H1A 109.5 . . ?
C10 O2 H2A 109.5 . . ?
C19 O3 C12 107.3(5) . . ?
C16 O4 H4 109.5 . . ?
C21 O5 H5A 109.5 . . ?
C26 O6 H6 109.5 . . ?
C36 O7 H7 109.5 . . ?
C38 O8 H8 109.5 . . ?
C47 O9 C40 106.9(5) . . ?
C44 O10 H10 109.5 . . ?
C54 O11 H11A 109.5 . . ?
C49 O12 H12A 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
C7 C1 C2 C3 70.6(7) . . . . ?
C29 C1 C2 C3 -60.1(7) . . . . ?
C7 C1 C2 C23 -61.3(7) . . . . ?
C29 C1 C2 C23 168.0(5) . . . . ?
C23 C2 C3 C8 -120.1(7) . . . . ?
C1 C2 C3 C8 107.8(7) . . . . ?
C23 C2 C3 C4 57.9(8) . . . . ?
C1 C2 C3 C4 -74.2(8) . . . . ?
C8 C3 C4 C11 -0.5(10) . . . . ?
C2 C3 C4 C11 -178.5(6) . . . . ?
C8 C3 C4 C5 -179.8(6) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
C11 C4 C5 C6 -124.1(7) . . . . ?
C3 C4 C5 C6 55.2(8) . . . . ?
C11 C4 C5 C12 -3.1(9) . . . . ?
C3 C4 C5 C12 176.2(6) . . . . ?
C12 C5 C6 C7 -172.8(8) . . . . ?
C4 C5 C6 C7 -43.8(11) . . . . ?
C12 C5 C6 C19 14.3(7) . . . . ?
C4 C5 C6 C19 143.3(6) . . . . ?
C19 C6 C7 C22 -0.5(10) . . . . ?
C5 C6 C7 C22 -172.7(7) . . . . ?
C19 C6 C7 C1 178.2(7) . . . . ?
C5 C6 C7 C1 6.0(12) . . . . ?
C2 C1 C7 C6 -20.1(9) . . . . ?
C29 C1 C7 C6 107.8(8) . . . . ?
C2 C1 C7 C22 158.6(6) . . . . ?
C29 C1 C7 C22 -73.5(8) . . . . ?
C4 C3 C8 O1 178.2(7) . . . . ?
C2 C3 C8 O1 -3.7(10) . . . . ?
C4 C3 C8 C9 1.6(11) . . . . ?
C2 C3 C8 C9 179.7(7) . . . . ?
O1 C8 C9 C10 -177.9(7) . . . . ?
C3 C8 C9 C10 -1.3(12) . . . . ?
C8 C9 C10 C11 -0.2(12) . . . . ?
C8 C9 C10 O2 -179.0(7) . . . . ?
C9 C10 C11 C4 1.3(11) . . . . ?
O2 C10 C11 C4 -179.9(7) . . . . ?
C3 C4 C11 C10 -0.9(10) . . . . ?
C5 C4 C11 C10 178.3(6) . . . . ?
C6 C5 C12 O3 -21.2(7) . . . . ?
C4 C5 C12 O3 -149.4(6) . . . . ?
C6 C5 C12 C13 -142.6(6) . . . . ?
C4 C5 C12 C13 89.1(8) . . . . ?
O3 C12 C13 C14 37.1(10) . . . . ?
C5 C12 C13 C14 157.4(7) . . . . ?
O3 C12 C13 C18 -144.3(7) . . . . ?
C5 C12 C13 C18 -24.0(10) . . . . ?
C18 C13 C14 C15 2.8(13) . . . . ?
C12 C13 C14 C15 -178.6(8) . . . . ?
C13 C14 C15 C16 -3.7(14) . . . . ?
C14 C15 C16 C17 2.9(15) . . . . ?
C14 C15 C16 O4 -177.6(8) . . . . ?
C15 C16 C17 C18 -1.2(16) . . . . ?
O4 C16 C17 C18 179.3(9) . . . . ?
C16 C17 C18 C13 0.3(15) . . . . ?
C14 C13 C18 C17 -1.0(13) . . . . ?
C12 C13 C18 C17 -179.7(8) . . . . ?
C7 C6 C19 O3 -176.0(6) . . . . ?
C5 C6 C19 O3 -2.0(9) . . . . ?
C7 C6 C19 C20 1.8(12) . . . . ?
C5 C6 C19 C20 175.8(7) . . . . ?
O3 C19 C20 C21 174.9(8) . . . . ?
C6 C19 C20 C21 -2.6(12) . . . . ?
C19 C20 C21 O5 -178.6(7) . . . . ?
C19 C20 C21 C22 2.3(13) . . . . ?
C6 C7 C22 C21 0.2(11) . . . . ?
C1 C7 C22 C21 -178.6(7) . . . . ?
C20 C21 C22 C7 -1.2(12) . . . . ?
O5 C21 C22 C7 179.6(7) . . . . ?
C3 C2 C23 C28 40.9(9) . . . . ?
C1 C2 C23 C28 171.7(7) . . . . ?
C3 C2 C23 C24 -141.7(7) . . . . ?
C1 C2 C23 C24 -10.9(9) . . . . ?
C28 C23 C24 C25 -2.8(12) . . . . ?
C2 C23 C24 C25 179.8(7) . . . . ?
C23 C24 C25 C26 0.7(14) . . . . ?
C24 C25 C26 O6 179.0(9) . . . . ?
C24 C25 C26 C27 -0.4(14) . . . . ?
O6 C26 C27 C28 -177.2(9) . . . . ?
C25 C26 C27 C28 2.3(15) . . . . ?
C24 C23 C28 C27 4.7(13) . . . . ?
C2 C23 C28 C27 -177.8(8) . . . . ?
C26 C27 C28 C23 -4.5(15) . . . . ?
C7 C1 C29 C30 17.0(8) . . . . ?
C2 C1 C29 C30 147.7(6) . . . . ?
C7 C1 C29 C35 147.7(6) . . . . ?
C2 C1 C29 C35 -81.6(6) . . . . ?
C35 C29 C30 C31 -21.4(10) . . . . ?
C1 C29 C30 C31 106.5(8) . . . . ?
C35 C29 C30 C50 155.7(6) . . . . ?
C1 C29 C30 C50 -76.5(8) . . . . ?
C50 C30 C31 C47 0.4(10) . . . . ?
C29 C30 C31 C47 177.4(6) . . . . ?
C50 C30 C31 C32 -172.0(7) . . . . ?
C29 C30 C31 C32 5.1(12) . . . . ?
C30 C31 C32 C40 -168.3(8) . . . . ?
C47 C31 C32 C40 18.7(7) . . . . ?
C30 C31 C32 C33 -39.3(10) . . . . ?
C47 C31 C32 C33 147.7(6) . . . . ?
C40 C32 C33 C34 173.2(6) . . . . ?
C31 C32 C33 C34 52.3(8) . . . . ?
C40 C32 C33 C39 -9.6(9) . . . . ?
C31 C32 C33 C39 -130.4(6) . . . . ?
C39 C33 C34 C36 1.7(9) . . . . ?
C32 C33 C34 C36 178.8(6) . . . . ?
C39 C33 C34 C35 -176.0(6) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C33 C34 C35 C51 59.0(8) . . . . ?
C36 C34 C35 C51 -118.6(6) . . . . ?
C33 C34 C35 C29 -72.0(8) . . . . ?
C36 C34 C35 C29 110.4(7) . . . . ?
C30 C29 C35 C34 69.9(7) . . . . ?
C1 C29 C35 C34 -60.9(7) . . . . ?
C30 C29 C35 C51 -60.9(8) . . . . ?
C1 C29 C35 C51 168.3(6) . . . . ?
C33 C34 C36 C37 -1.5(9) . . . . ?
C35 C34 C36 C37 176.3(6) . . . . ?
C33 C34 C36 O7 178.0(6) . . . . ?
C35 C34 C36 O7 -4.3(9) . . . . ?
O7 C36 C37 C38 178.9(6) . . . . ?
C34 C36 C37 C38 -1.6(10) . . . . ?
C36 C37 C38 O8 -175.6(6) . . . . ?
C36 C37 C38 C39 4.6(10) . . . . ?
O8 C38 C39 C33 175.8(6) . . . . ?
C37 C38 C39 C33 -4.5(10) . . . . ?
C34 C33 C39 C38 1.3(10) . . . . ?
C32 C33 C39 C38 -175.9(6) . . . . ?
C33 C32 C40 O9 -153.1(5) . . . . ?
C31 C32 C40 O9 -25.0(6) . . . . ?
C33 C32 C40 C41 86.1(8) . . . . ?
C31 C32 C40 C41 -145.8(6) . . . . ?
O9 C40 C41 C42 104.7(8) . . . . ?
C32 C40 C41 C42 -136.3(8) . . . . ?
O9 C40 C41 C46 -71.6(8) . . . . ?
C32 C40 C41 C46 47.4(9) . . . . ?
C46 C41 C42 C43 0.3(12) . . . . ?
C40 C41 C42 C43 -176.1(8) . . . . ?
C41 C42 C43 C44 -2.0(14) . . . . ?
C42 C43 C44 C45 1.2(15) . . . . ?
C42 C43 C44 O10 -178.3(8) . . . . ?
C43 C44 C45 C46 1.3(14) . . . . ?
O10 C44 C45 C46 -179.2(8) . . . . ?
C42 C41 C46 C45 2.1(11) . . . . ?
C40 C41 C46 C45 178.6(7) . . . . ?
C44 C45 C46 C41 -2.9(13) . . . . ?
C30 C31 C47 C48 1.0(12) . . . . ?
C32 C31 C47 C48 175.1(8) . . . . ?
C30 C31 C47 O9 -179.0(6) . . . . ?
C32 C31 C47 O9 -4.9(8) . . . . ?
C31 C47 C48 C49 -3.0(13) . . . . ?
O9 C47 C48 C49 177.0(8) . . . . ?
C47 C48 C49 C50 3.9(14) . . . . ?
C47 C48 C49 O12 -176.2(8) . . . . ?
C48 C49 C50 C30 -2.9(14) . . . . ?
O12 C49 C50 C30 177.2(7) . . . . ?
C31 C30 C50 C49 0.6(11) . . . . ?
C29 C30 C50 C49 -176.7(7) . . . . ?
C34 C35 C51 C56 -143.4(7) . . . . ?
C29 C35 C51 C56 -13.3(10) . . . . ?
C34 C35 C51 C52 39.0(9) . . . . ?
C29 C35 C51 C52 169.2(6) . . . . ?
C56 C51 C52 C53 3.2(12) . . . . ?
C35 C51 C52 C53 -179.0(8) . . . . ?
C51 C52 C53 C54 -2.8(14) . . . . ?
C52 C53 C54 C55 0.6(14) . . . . ?
C52 C53 C54 O11 -179.8(9) . . . . ?
C53 C54 C55 C56 1.2(13) . . . . ?
O11 C54 C55 C56 -178.4(9) . . . . ?
C52 C51 C56 C55 -1.4(11) . . . . ?
C35 C51 C56 C55 -179.0(7) . . . . ?
C54 C55 C56 C51 -0.7(12) . . . . ?
C20 C19 O3 C12 170.1(8) . . . . ?
C6 C19 O3 C12 -12.1(9) . . . . ?
C13 C12 O3 C19 147.9(6) . . . . ?
C5 C12 O3 C19 21.1(8) . . . . ?
C48 C47 O9 C40 168.3(8) . . . . ?
C31 C47 O9 C40 -11.7(8) . . . . ?
C32 C40 O9 C47 23.5(7) . . . . ?
C41 C40 O9 C47 149.4(6) . . . . ?

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
C45 H45 O5 0.93 2.58 3.286(10) 133.1 2_465
O2 H2A O6 0.82 2.01 2.773(9) 154.2 1_455
O8 H8 O9 0.82 2.00 2.790(7) 163.1 2_565
O10 H10 O5 0.82 2.20 2.741(10) 123.4 2_465
O12 H12A O4 0.82 1.98 2.777(9) 163.9 4_574

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.083

_shelxl_version_number           2014-3



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1061115'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H42 O12'
_chemical_formula_sum            'C56 H42 O12'
_chemical_formula_weight         906.89

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.2315(2)
_cell_length_b                   20.8456(5)
_cell_length_c                   24.0263(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5625.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6862
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      1.070
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   0.986
_exptl_transmission_factor_max   0.989
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            24258
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.293
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             9616
_reflns_number_gt                7147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.909

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXL-2014 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1242P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9616
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
C1 C 0.1471(4) 0.7459(2) 0.2229(2) 0.0283(10) Uani 1 1 d . . . . .
H1 H 0.2160 0.7432 0.2478 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1811(4) 0.7939(2) 0.1787(2) 0.0324(11) Uani 1 1 d . . . . .
C3 C 0.1577(4) 0.7857(2) 0.1230(2) 0.0325(11) Uani 1 1 d . . . . .
C4 C 0.1042(4) 0.7309(2) 0.0890(2) 0.0285(10) Uani 1 1 d . . . . .
H4 H 0.1678 0.6994 0.0830 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0001(4) 0.6951(2) 0.1136(2) 0.0298(10) Uani 1 1 d . . . . .
C6 C 0.0134(4) 0.6706(2) 0.1674(2) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.1257(4) 0.6761(2) 0.2015(2) 0.0296(10) Uani 1 1 d . . . . .
H7 H 0.1118 0.6502 0.2349 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2460(5) 0.8483(3) 0.1954(2) 0.0441(14) Uani 1 1 d . . . . .
H8 H 0.2641 0.8542 0.2328 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2827(6) 0.8925(3) 0.1572(3) 0.0545(16) Uani 1 1 d . . . . .
C10 C 0.2575(6) 0.8867(3) 0.1005(3) 0.0576(17) Uani 1 1 d . . . . .
H10 H 0.2815 0.9172 0.0747 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1948(5) 0.8326(2) 0.0856(2) 0.0423(13) Uani 1 1 d . . . . .
C12 C 0.0811(4) 0.7636(2) 0.0331(2) 0.0354(11) Uani 1 1 d . . . . .
H12 H 0.0000 0.7810 0.0331 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0980(4) 0.7237(2) -0.0190(2) 0.0363(12) Uani 1 1 d . . . . .
C14 C 0.0191(5) 0.7266(3) -0.0616(2) 0.0509(15) Uani 1 1 d . . . . .
H14 H -0.0482 0.7523 -0.0580 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0357(6) 0.6927(3) -0.1099(3) 0.0604(17) Uani 1 1 d . . . . .
H15 H -0.0192 0.6964 -0.1387 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1310(6) 0.6540(3) -0.1159(3) 0.0525(15) Uani 1 1 d . . . . .
C17 C 0.2127(6) 0.6500(3) -0.0737(3) 0.0568(16) Uani 1 1 d . . . . .
H17 H 0.2790 0.6237 -0.0775 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1962(5) 0.6855(3) -0.0252(2) 0.0473(14) Uani 1 1 d . . . . .
H18 H 0.2523 0.6832 0.0031 0.057 Uiso 1 1 calc R U . . .
C19 C -0.1029(4) 0.6842(2) 0.0832(2) 0.0340(11) Uani 1 1 d . . . . .
H19 H -0.1104 0.7015 0.0477 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1934(4) 0.6484(2) 0.1049(2) 0.0354(12) Uani 1 1 d . . . . .
C21 C -0.1862(4) 0.6247(2) 0.1591(2) 0.0378(12) Uani 1 1 d . . . . .
H21 H -0.2494 0.6021 0.1746 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0844(4) 0.6354(2) 0.1891(2) 0.0326(11) Uani 1 1 d . . . . .
C23 C 0.2341(4) 0.6468(2) 0.1734(2) 0.0348(11) Uani 1 1 d . . . . .
C24 C 0.2184(5) 0.5888(2) 0.1443(3) 0.0441(14) Uani 1 1 d . . . . .
H24 H 0.1429 0.5706 0.1423 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3133(5) 0.5583(3) 0.1184(3) 0.0555(17) Uani 1 1 d . . . . .
H25 H 0.3012 0.5201 0.0992 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4256(5) 0.5848(3) 0.1211(3) 0.0524(16) Uani 1 1 d . . . . .
C27 C 0.4422(5) 0.6408(3) 0.1510(3) 0.0480(14) Uani 1 1 d . . . . .
H27 H 0.5179 0.6586 0.1539 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3480(5) 0.6701(2) 0.1763(3) 0.0426(13) Uani 1 1 d . . . . .
H28 H 0.3618 0.7075 0.1964 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0384(4) 0.7656(2) 0.2613(2) 0.0289(10) Uani 1 1 d . . . . .
H29 H -0.0311 0.7428 0.2464 0.035 Uiso 1 1 calc R U . . .
C30 C 0.0069(4) 0.8366(2) 0.2597(2) 0.0313(11) Uani 1 1 d . . . . .
C31 C 0.0295(4) 0.8790(2) 0.3034(2) 0.0325(11) Uani 1 1 d . . . . .
C32 C 0.0769(4) 0.8696(2) 0.3613(2) 0.0315(11) Uani 1 1 d . . . . .
H32 H 0.0123 0.8514 0.3837 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1837(4) 0.8254(2) 0.3674(2) 0.0326(11) Uani 1 1 d . . . . .
C34 C 0.1713(4) 0.7630(2) 0.3477(2) 0.0314(11) Uani 1 1 d . . . . .
C35 C 0.0588(4) 0.7382(2) 0.3209(2) 0.0305(11) Uani 1 1 d . . . . .
H35 H 0.0728 0.6922 0.3153 0.037 Uiso 1 1 calc R U . . .
C36 C -0.0507(4) 0.8611(2) 0.2126(2) 0.0348(12) Uani 1 1 d . . . . .
H36 H -0.0687 0.8337 0.1832 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0810(5) 0.9245(2) 0.2088(2) 0.0422(13) Uani 1 1 d . . . . .
C38 C -0.0602(5) 0.9677(2) 0.2503(2) 0.0439(14) Uani 1 1 d . . . . .
H38 H -0.0812 1.0107 0.2470 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0058(5) 0.9434(2) 0.2978(2) 0.0386(12) Uani 1 1 d . . . . .
C40 C 0.0943(5) 0.9407(2) 0.3804(2) 0.0358(11) Uani 1 1 d . . . . .
H40 H 0.1768 0.9535 0.3732 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0648(5) 0.9551(2) 0.4401(2) 0.0354(12) Uani 1 1 d . . . . .
C42 C 0.0337(5) 1.0166(3) 0.4568(2) 0.0474(14) Uani 1 1 d . . . . .
H42 H 0.0320 1.0494 0.4306 0.057 Uiso 1 1 calc R U . . .
C43 C 0.0051(6) 1.0304(3) 0.5119(3) 0.0571(16) Uani 1 1 d . . . . .
H43 H -0.0171 1.0717 0.5222 0.069 Uiso 1 1 calc R U . . .
C44 C 0.0101(6) 0.9834(3) 0.5499(3) 0.0547(16) Uani 1 1 d . . . . .
C45 C 0.0406(7) 0.9214(3) 0.5357(3) 0.071(2) Uani 1 1 d . . . . .
H45 H 0.0426 0.8894 0.5627 0.085 Uiso 1 1 calc R U . . .
C46 C 0.0679(6) 0.9072(3) 0.4814(3) 0.0549(16) Uani 1 1 d . . . . .
H46 H 0.0887 0.8655 0.4718 0.066 Uiso 1 1 calc R U . . .
C47 C 0.2892(5) 0.8460(3) 0.3916(2) 0.0384(12) Uani 1 1 d . . . . .
H47 H 0.2956 0.8879 0.4045 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3830(4) 0.8052(3) 0.3966(2) 0.0422(13) Uani 1 1 d . . . . .
C49 C 0.3763(4) 0.7440(3) 0.3771(2) 0.0469(14) Uani 1 1 d . . . . .
H49 H 0.4415 0.7167 0.3799 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2714(5) 0.7229(3) 0.3533(2) 0.0424(13) Uani 1 1 d . . . . .
C51 C -0.0497(4) 0.7418(2) 0.3592(2) 0.0317(11) Uani 1 1 d . . . . .
C52 C -0.1634(4) 0.7592(3) 0.3414(2) 0.0462(14) Uani 1 1 d . . . . .
H52 H -0.1756 0.7688 0.3040 0.055 Uiso 1 1 calc R U . . .
C53 C -0.2564(5) 0.7624(3) 0.3770(3) 0.0565(17) Uani 1 1 d . . . . .
H53 H -0.3306 0.7747 0.3636 0.068 Uiso 1 1 calc R U . . .
C54 C -0.2441(5) 0.7480(3) 0.4322(3) 0.0502(15) Uani 1 1 d . . . . .
C55 C -0.1333(6) 0.7307(4) 0.4514(3) 0.067(2) Uani 1 1 d . . . . .
H55 H -0.1229 0.7212 0.4889 0.081 Uiso 1 1 calc R U . . .
C56 C -0.0368(5) 0.7272(3) 0.4154(2) 0.0506(15) Uani 1 1 d . . . . .
H56 H 0.0373 0.7150 0.4289 0.061 Uiso 1 1 calc R U . . .
O1 O 0.3503(5) 0.9434(2) 0.17633(19) 0.0745(15) Uani 1 1 d . . . . .
H1A H 0.3675 0.9669 0.1502 0.112 Uiso 1 1 calc R U . . .
O2 O 0.1671(3) 0.81805(17) 0.03112(15) 0.0448(9) Uani 1 1 d . . . . .
O3 O 0.1429(4) 0.6203(3) -0.16469(19) 0.0749(14) Uani 1 1 d . . . . .
H3 H 0.2038 0.5986 -0.1635 0.112 Uiso 1 1 calc R U . . .
O4 O -0.2940(3) 0.6331(2) 0.07573(18) 0.0510(10) Uani 1 1 d . . . . .
H4A H -0.2901 0.6486 0.0444 0.077 Uiso 1 1 calc R U . . .
O5 O -0.0723(3) 0.61298(19) 0.24293(16) 0.0467(10) Uani 1 1 d . . . . .
H5 H -0.1353 0.5970 0.2532 0.070 Uiso 1 1 calc R U . . .
O6 O 0.5155(4) 0.5535(2) 0.0929(3) 0.0879(19) Uani 1 1 d . . . . .
H6 H 0.5782 0.5731 0.0971 0.132 Uiso 1 1 calc R U . . .
O7 O -0.1400(4) 0.94348(19) 0.15978(16) 0.0600(12) Uani 1 1 d . . . . .
H7A H -0.1569 0.9817 0.1617 0.090 Uiso 1 1 calc R U . . .
O8 O 0.0154(4) 0.97881(16) 0.34525(16) 0.0498(10) Uani 1 1 d . . . . .
O9 O -0.0173(5) 0.9970(2) 0.60549(18) 0.0741(14) Uani 1 1 d . . . . .
H9 H -0.0340 1.0351 0.6086 0.111 Uiso 1 1 calc R U . . .
O10 O 0.4889(3) 0.8249(2) 0.42162(19) 0.0599(12) Uani 1 1 d . . . . .
H10A H 0.5366 0.7951 0.4216 0.090 Uiso 1 1 calc R U . . .
O11 O 0.2621(4) 0.66140(18) 0.3329(2) 0.0603(12) Uani 1 1 d . . . . .
H11 H 0.2142 0.6412 0.3518 0.090 Uiso 1 1 calc R U . . .
O12 O -0.3339(4) 0.7527(3) 0.47008(19) 0.0782(15) Uani 1 1 d . . . . .
H12A H -0.3722 0.7192 0.4703 0.117 Uiso 1 1 calc R U . . .


_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
C1 C2 1.507(7) . ?
C1 C7 1.561(7) . ?
C1 C29 1.584(6) . ?
C1 H1 0.9800 . ?
C2 C3 1.375(7) . ?
C2 C8 1.407(7) . ?
C3 C11 1.393(7) . ?
C3 C4 1.527(7) . ?
C4 C5 1.509(7) . ?
C4 C12 1.530(7) . ?
C4 H4 0.9800 . ?
C5 C19 1.385(7) . ?
C5 C6 1.398(7) . ?
C6 C22 1.421(7) . ?
C6 C7 1.508(7) . ?
C7 C23 1.521(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.364(8) . ?
C8 H8 0.9300 . ?
C9 O1 1.383(7) . ?
C9 C10 1.396(9) . ?
C10 C11 1.377(8) . ?
C10 H10 0.9300 . ?
C11 O2 1.378(7) . ?
C12 O2 1.491(6) . ?
C12 C13 1.515(7) . ?
C12 H12 0.9800 . ?
C13 C14 1.356(8) . ?
C13 C18 1.368(8) . ?
C14 C15 1.372(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(9) . ?
C16 O3 1.373(7) . ?
C17 C18 1.393(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.363(7) . ?
C19 H19 0.9300 . ?
C20 O4 1.367(6) . ?
C20 C21 1.395(8) . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 O5 1.381(6) . ?
C23 C28 1.370(7) . ?
C23 C24 1.409(7) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9300 . ?
C26 O6 1.381(7) . ?
C26 C27 1.383(8) . ?
C27 C28 1.364(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.522(6) . ?
C29 C35 1.557(7) . ?
C29 H29 0.9800 . ?
C30 C31 1.397(7) . ?
C30 C36 1.399(7) . ?
C31 C39 1.406(7) . ?
C31 C32 1.501(7) . ?
C32 C33 1.520(6) . ?
C32 C40 1.565(7) . ?
C32 H32 0.9800 . ?
C33 C47 1.387(7) . ?
C33 C34 1.390(7) . ?
C34 C50 1.409(7) . ?
C34 C35 1.510(7) . ?
C35 C51 1.530(7) . ?
C35 H35 0.9800 . ?
C36 C37 1.369(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(8) . ?
C37 O7 1.408(6) . ?
C38 C39 1.391(8) . ?
C38 H38 0.9300 . ?
C39 O8 1.379(6) . ?
C40 O8 1.459(6) . ?
C40 C41 1.501(7) . ?
C40 H40 0.9800 . ?
C41 C42 1.388(8) . ?
C41 C46 1.408(8) . ?
C42 C43 1.393(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.340(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(10) . ?
C44 O9 1.400(7) . ?
C45 C46 1.372(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.359(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.361(8) . ?
C48 O10 1.395(7) . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 O11 1.376(7) . ?
C51 C56 1.389(8) . ?
C51 C52 1.395(7) . ?
C52 C53 1.351(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.367(9) . ?
C53 H53 0.9300 . ?
C54 O12 1.362(7) . ?
C54 C55 1.377(8) . ?
C55 C56 1.389(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
O1 H1A 0.8200 . ?
O3 H3 0.8200 . ?
O4 H4A 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6 0.8200 . ?
O7 H7A 0.8200 . ?
O9 H9 0.8200 . ?
O10 H10A 0.8200 . ?
O11 H11 0.8200 . ?
O12 H12A 0.8200 . ?

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
C2 C1 C7 115.2(4) . . ?
C2 C1 C29 115.7(4) . . ?
C7 C1 C29 108.3(4) . . ?
C2 C1 H1 105.5 . . ?
C7 C1 H1 105.5 . . ?
C29 C1 H1 105.5 . . ?
C3 C2 C8 118.5(5) . . ?
C3 C2 C1 123.6(4) . . ?
C8 C2 C1 117.8(5) . . ?
C2 C3 C11 119.0(5) . . ?
C2 C3 C4 133.6(4) . . ?
C11 C3 C4 107.3(4) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C12 115.6(4) . . ?
C3 C4 C12 101.7(4) . . ?
C5 C4 H4 107.0 . . ?
C3 C4 H4 107.0 . . ?
C12 C4 H4 107.0 . . ?
C19 C5 C6 121.2(5) . . ?
C19 C5 C4 121.5(4) . . ?
C6 C5 C4 117.2(4) . . ?
C5 C6 C22 116.4(4) . . ?
C5 C6 C7 124.5(4) . . ?
C22 C6 C7 119.1(4) . . ?
C6 C7 C23 113.3(4) . . ?
C6 C7 C1 112.2(4) . . ?
C23 C7 C1 113.4(4) . . ?
C6 C7 H7 105.7 . . ?
C23 C7 H7 105.7 . . ?
C1 C7 H7 105.7 . . ?
C9 C8 C2 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C2 C8 H8 119.7 . . ?
C8 C9 O1 117.4(6) . . ?
C8 C9 C10 122.4(5) . . ?
O1 C9 C10 120.2(5) . . ?
C11 C10 C9 115.5(5) . . ?
C11 C10 H10 122.3 . . ?
C9 C10 H10 122.3 . . ?
C10 C11 O2 122.9(5) . . ?
C10 C11 C3 124.0(5) . . ?
O2 C11 C3 113.0(4) . . ?
O2 C12 C13 108.1(4) . . ?
O2 C12 C4 104.9(4) . . ?
C13 C12 C4 117.3(4) . . ?
O2 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C4 C12 H12 108.7 . . ?
C14 C13 C18 118.0(5) . . ?
C14 C13 C12 121.1(5) . . ?
C18 C13 C12 120.8(5) . . ?
C13 C14 C15 121.8(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.3(6) . . ?
C15 C16 O3 118.3(6) . . ?
C17 C16 O3 122.4(6) . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C5 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C5 C19 H19 119.7 . . ?
C19 C20 O4 123.3(5) . . ?
C19 C20 C21 120.4(5) . . ?
O4 C20 C21 116.3(4) . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 O5 121.3(4) . . ?
C21 C22 C6 122.4(5) . . ?
O5 C22 C6 116.3(4) . . ?
C28 C23 C24 116.5(5) . . ?
C28 C23 C7 125.6(4) . . ?
C24 C23 C7 117.7(4) . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 O6 117.1(5) . . ?
C25 C26 C27 119.2(5) . . ?
O6 C26 C27 123.7(5) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 122.9(5) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
C30 C29 C35 114.5(4) . . ?
C30 C29 C1 114.5(4) . . ?
C35 C29 C1 109.1(4) . . ?
C30 C29 H29 106.0 . . ?
C35 C29 H29 106.0 . . ?
C1 C29 H29 106.0 . . ?
C31 C30 C36 117.5(4) . . ?
C31 C30 C29 123.6(4) . . ?
C36 C30 C29 118.9(4) . . ?
C30 C31 C39 118.7(4) . . ?
C30 C31 C32 132.8(4) . . ?
C39 C31 C32 108.2(4) . . ?
C31 C32 C33 116.7(4) . . ?
C31 C32 C40 101.2(4) . . ?
C33 C32 C40 116.6(4) . . ?
C31 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C40 C32 H32 107.3 . . ?
C47 C33 C34 121.2(4) . . ?
C47 C33 C32 121.8(4) . . ?
C34 C33 C32 117.0(4) . . ?
C33 C34 C50 116.2(5) . . ?
C33 C34 C35 123.4(4) . . ?
C50 C34 C35 120.4(4) . . ?
C34 C35 C51 113.1(4) . . ?
C34 C35 C29 112.9(4) . . ?
C51 C35 C29 114.8(4) . . ?
C34 C35 H35 104.9 . . ?
C51 C35 H35 104.9 . . ?
C29 C35 H35 104.9 . . ?
C37 C36 C30 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C30 C36 H36 119.3 . . ?
C38 C37 C36 123.1(5) . . ?
C38 C37 O7 120.5(5) . . ?
C36 C37 O7 116.4(5) . . ?
C37 C38 C39 115.8(4) . . ?
C37 C38 H38 122.1 . . ?
C39 C38 H38 122.1 . . ?
O8 C39 C38 124.0(4) . . ?
O8 C39 C31 112.6(4) . . ?
C38 C39 C31 123.4(5) . . ?
O8 C40 C41 108.1(4) . . ?
O8 C40 C32 105.6(4) . . ?
C41 C40 C32 116.2(4) . . ?
O8 C40 H40 108.9 . . ?
C41 C40 H40 108.9 . . ?
C32 C40 H40 108.9 . . ?
C42 C41 C46 117.2(5) . . ?
C42 C41 C40 121.1(5) . . ?
C46 C41 C40 121.8(4) . . ?
C41 C42 C43 121.7(6) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 119.1(6) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 121.8(6) . . ?
C43 C44 O9 119.5(6) . . ?
C45 C44 O9 118.7(6) . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48 C47 C33 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C33 C47 H47 119.8 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 O10 121.0(5) . . ?
C49 C48 O10 118.1(5) . . ?
C48 C49 C50 119.2(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
O11 C50 C49 120.6(5) . . ?
O11 C50 C34 117.3(5) . . ?
C49 C50 C34 122.1(5) . . ?
C56 C51 C52 116.7(5) . . ?
C56 C51 C35 119.4(4) . . ?
C52 C51 C35 123.8(4) . . ?
C53 C52 C51 121.7(5) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 121.7(5) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
O12 C54 C53 124.0(5) . . ?
O12 C54 C55 117.6(5) . . ?
C53 C54 C55 118.4(5) . . ?
C54 C55 C56 120.6(6) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.9(5) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C9 O1 H1A 109.5 . . ?
C11 O2 C12 106.5(4) . . ?
C16 O3 H3 109.5 . . ?
C20 O4 H4A 109.5 . . ?
C22 O5 H5 109.5 . . ?
C26 O6 H6 109.5 . . ?
C37 O7 H7A 109.5 . . ?
C39 O8 C40 107.0(4) . . ?
C44 O9 H9 109.5 . . ?
C48 O10 H10A 109.5 . . ?
C50 O11 H11 109.5 . . ?
C54 O12 H12A 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
C7 C1 C2 C3 21.4(7) . . . . ?
C29 C1 C2 C3 -106.4(5) . . . . ?
C7 C1 C2 C8 -155.1(4) . . . . ?
C29 C1 C2 C8 77.1(6) . . . . ?
C8 C2 C3 C11 -2.5(7) . . . . ?
C1 C2 C3 C11 -179.0(4) . . . . ?
C8 C2 C3 C4 171.9(5) . . . . ?
C1 C2 C3 C4 -4.6(8) . . . . ?
C2 C3 C4 C5 39.9(8) . . . . ?
C11 C3 C4 C5 -145.2(4) . . . . ?
C2 C3 C4 C12 167.4(5) . . . . ?
C11 C3 C4 C12 -17.7(5) . . . . ?
C3 C4 C5 C19 130.4(5) . . . . ?
C12 C4 C5 C19 9.9(6) . . . . ?
C3 C4 C5 C6 -52.6(6) . . . . ?
C12 C4 C5 C6 -173.1(4) . . . . ?
C19 C5 C6 C22 -1.1(6) . . . . ?
C4 C5 C6 C22 -178.2(4) . . . . ?
C19 C5 C6 C7 175.3(4) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C5 C6 C7 C23 -57.9(6) . . . . ?
C22 C6 C7 C23 118.5(5) . . . . ?
C5 C6 C7 C1 72.2(6) . . . . ?
C22 C6 C7 C1 -111.4(5) . . . . ?
C2 C1 C7 C6 -70.4(5) . . . . ?
C29 C1 C7 C6 61.0(5) . . . . ?
C2 C1 C7 C23 59.7(6) . . . . ?
C29 C1 C7 C23 -168.9(4) . . . . ?
C3 C2 C8 C9 1.3(8) . . . . ?
C1 C2 C8 C9 178.0(5) . . . . ?
C2 C8 C9 O1 -177.4(5) . . . . ?
C2 C8 C9 C10 0.6(10) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
O1 C9 C10 C11 176.8(6) . . . . ?
C9 C10 C11 O2 -177.1(6) . . . . ?
C9 C10 C11 C3 -0.2(9) . . . . ?
C2 C3 C11 C10 2.1(8) . . . . ?
C4 C3 C11 C10 -173.7(5) . . . . ?
C2 C3 C11 O2 179.2(4) . . . . ?
C4 C3 C11 O2 3.4(6) . . . . ?
C5 C4 C12 O2 153.6(4) . . . . ?
C3 C4 C12 O2 24.7(4) . . . . ?
C5 C4 C12 C13 -86.4(5) . . . . ?
C3 C4 C12 C13 144.7(4) . . . . ?
O2 C12 C13 C14 -104.6(5) . . . . ?
C4 C12 C13 C14 137.1(5) . . . . ?
O2 C12 C13 C18 72.8(6) . . . . ?
C4 C12 C13 C18 -45.5(6) . . . . ?
C18 C13 C14 C15 -0.1(9) . . . . ?
C12 C13 C14 C15 177.4(5) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
C14 C15 C16 C17 -1.5(10) . . . . ?
C14 C15 C16 O3 179.1(6) . . . . ?
C15 C16 C17 C18 0.4(10) . . . . ?
O3 C16 C17 C18 179.7(6) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
C12 C13 C18 C17 -178.5(5) . . . . ?
C16 C17 C18 C13 0.9(9) . . . . ?
C6 C5 C19 C20 -0.9(7) . . . . ?
C4 C5 C19 C20 176.0(4) . . . . ?
C5 C19 C20 O4 -176.2(4) . . . . ?
C5 C19 C20 C21 3.1(7) . . . . ?
C19 C20 C21 C22 -3.1(7) . . . . ?
O4 C20 C21 C22 176.2(5) . . . . ?
C20 C21 C22 O5 -179.9(5) . . . . ?
C20 C21 C22 C6 1.1(7) . . . . ?
C5 C6 C22 C21 1.0(7) . . . . ?
C7 C6 C22 C21 -175.6(4) . . . . ?
C5 C6 C22 O5 -178.1(4) . . . . ?
C7 C6 C22 O5 5.3(6) . . . . ?
C6 C7 C23 C28 144.1(5) . . . . ?
C1 C7 C23 C28 14.6(8) . . . . ?
C6 C7 C23 C24 -39.7(6) . . . . ?
C1 C7 C23 C24 -169.2(5) . . . . ?
C28 C23 C24 C25 -2.1(9) . . . . ?
C7 C23 C24 C25 -178.7(6) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C24 C25 C26 O6 -177.7(7) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C26 C27 C28 -1.5(10) . . . . ?
O6 C26 C27 C28 177.8(7) . . . . ?
C26 C27 C28 C23 -0.5(10) . . . . ?
C24 C23 C28 C27 2.3(9) . . . . ?
C7 C23 C28 C27 178.5(5) . . . . ?
C2 C1 C29 C30 -16.7(6) . . . . ?
C7 C1 C29 C30 -147.9(4) . . . . ?
C2 C1 C29 C35 -146.6(4) . . . . ?
C7 C1 C29 C35 82.3(5) . . . . ?
C35 C29 C30 C31 19.3(7) . . . . ?
C1 C29 C30 C31 -107.8(5) . . . . ?
C35 C29 C30 C36 -159.1(4) . . . . ?
C1 C29 C30 C36 73.8(6) . . . . ?
C36 C30 C31 C39 -0.3(7) . . . . ?
C29 C30 C31 C39 -178.6(5) . . . . ?
C36 C30 C31 C32 173.0(5) . . . . ?
C29 C30 C31 C32 -5.3(8) . . . . ?
C30 C31 C32 C33 44.0(8) . . . . ?
C39 C31 C32 C33 -142.2(5) . . . . ?
C30 C31 C32 C40 171.6(5) . . . . ?
C39 C31 C32 C40 -14.6(5) . . . . ?
C31 C32 C33 C47 123.0(5) . . . . ?
C40 C32 C33 C47 3.4(7) . . . . ?
C31 C32 C33 C34 -56.9(6) . . . . ?
C40 C32 C33 C34 -176.5(4) . . . . ?
C47 C33 C34 C50 -0.5(7) . . . . ?
C32 C33 C34 C50 179.5(4) . . . . ?
C47 C33 C34 C35 -179.8(5) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C34 C35 C51 -59.7(6) . . . . ?
C50 C34 C35 C51 121.0(5) . . . . ?
C33 C34 C35 C29 72.8(6) . . . . ?
C50 C34 C35 C29 -106.6(5) . . . . ?
C30 C29 C35 C34 -69.8(5) . . . . ?
C1 C29 C35 C34 60.0(5) . . . . ?
C30 C29 C35 C51 61.8(5) . . . . ?
C1 C29 C35 C51 -168.4(4) . . . . ?
C31 C30 C36 C37 1.6(8) . . . . ?
C29 C30 C36 C37 -180.0(5) . . . . ?
C30 C36 C37 C38 -1.4(9) . . . . ?
C30 C36 C37 O7 -179.2(5) . . . . ?
C36 C37 C38 C39 -0.2(9) . . . . ?
O7 C37 C38 C39 177.4(5) . . . . ?
C37 C38 C39 O8 -175.8(5) . . . . ?
C37 C38 C39 C31 1.6(9) . . . . ?
C30 C31 C39 O8 176.3(4) . . . . ?
C32 C31 C39 O8 1.5(6) . . . . ?
C30 C31 C39 C38 -1.4(8) . . . . ?
C32 C31 C39 C38 -176.2(5) . . . . ?
C31 C32 C40 O8 22.3(5) . . . . ?
C33 C32 C40 O8 149.9(4) . . . . ?
C31 C32 C40 C41 142.1(4) . . . . ?
C33 C32 C40 C41 -90.3(6) . . . . ?
O8 C40 C41 C42 -37.4(7) . . . . ?
C32 C40 C41 C42 -155.8(5) . . . . ?
O8 C40 C41 C46 143.0(5) . . . . ?
C32 C40 C41 C46 24.5(7) . . . . ?
C46 C41 C42 C43 -0.9(9) . . . . ?
C40 C41 C42 C43 179.4(6) . . . . ?
C41 C42 C43 C44 1.3(10) . . . . ?
C42 C43 C44 C45 -1.2(11) . . . . ?
C42 C43 C44 O9 179.3(6) . . . . ?
C43 C44 C45 C46 0.7(12) . . . . ?
O9 C44 C45 C46 -179.9(7) . . . . ?
C44 C45 C46 C41 -0.2(12) . . . . ?
C42 C41 C46 C45 0.3(10) . . . . ?
C40 C41 C46 C45 180.0(6) . . . . ?
C34 C33 C47 C48 -0.1(8) . . . . ?
C32 C33 C47 C48 179.9(5) . . . . ?
C33 C47 C48 C49 1.2(8) . . . . ?
C33 C47 C48 O10 -179.0(5) . . . . ?
C47 C48 C49 C50 -1.6(8) . . . . ?
O10 C48 C49 C50 178.6(5) . . . . ?
C48 C49 C50 O11 179.6(5) . . . . ?
C48 C49 C50 C34 0.9(9) . . . . ?
C33 C34 C50 O11 -178.6(5) . . . . ?
C35 C34 C50 O11 0.7(7) . . . . ?
C33 C34 C50 C49 0.1(8) . . . . ?
C35 C34 C50 C49 179.4(5) . . . . ?
C34 C35 C51 C56 -39.4(6) . . . . ?
C29 C35 C51 C56 -170.9(5) . . . . ?
C34 C35 C51 C52 140.5(5) . . . . ?
C29 C35 C51 C52 9.0(7) . . . . ?
C56 C51 C52 C53 0.7(9) . . . . ?
C35 C51 C52 C53 -179.3(5) . . . . ?
C51 C52 C53 C54 -0.8(10) . . . . ?
C52 C53 C54 O12 177.6(6) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
O12 C54 C55 C56 -177.7(7) . . . . ?
C53 C54 C55 C56 -0.7(11) . . . . ?
C52 C51 C56 C55 -0.6(9) . . . . ?
C35 C51 C56 C55 179.3(6) . . . . ?
C54 C55 C56 C51 0.7(11) . . . . ?
C10 C11 O2 C12 -169.7(5) . . . . ?
C3 C11 O2 C12 13.1(6) . . . . ?
C13 C12 O2 C11 -149.9(4) . . . . ?
C4 C12 O2 C11 -23.9(5) . . . . ?
C38 C39 O8 C40 -168.6(5) . . . . ?
C31 C39 O8 C40 13.7(6) . . . . ?
C41 C40 O8 C39 -147.5(4) . . . . ?
C32 C40 O8 C39 -22.5(5) . . . . ?

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
C17 H17 O7 0.93 2.59 3.287(7) 132.4 2_565
O1 H1A O9 0.82 2.13 2.822(6) 141.5 4_574
O3 H3 O7 0.82 1.96 2.779(7) 173.0 2_565
O4 H4A O2 0.82 2.00 2.796(5) 162.9 2_465
O6 H6 O4 0.82 1.97 2.739(6) 155.3 1_655
O9 H9 O3 0.82 2.54 3.259(7) 146.6 3
O10 H10A O12 0.82 2.06 2.754(6) 141.6 1_655

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3



