# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_130708_hx_7_45

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H38 O12'
_chemical_formula_sum            'C42 H38 O12'
_chemical_formula_weight         734.72

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.29191(19)
_cell_length_b                   16.5352(4)
_cell_length_c                   16.0030(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.499(3)
_cell_angle_gamma                90.00
_cell_volume                     1903.08(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4046
_cell_measurement_theta_min      3.8685
_cell_measurement_theta_max      67.3368

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_T_max  0.7878
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7884
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         67.45
_reflns_number_total             3510
_reflns_number_gt                3260
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0665P)²+0.0672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0121(7)
_chemical_absolute_configuration unk
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(17)
_refine_ls_number_reflns         3510
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4896(2) 0.93868(10) 0.80613(11) 0.0436(4) Uani 1 1 d . . .
O2 O 0.5858(2) 0.80350(11) 0.81264(12) 0.0475(4) Uani 1 1 d . . .
O3 O 0.4620(5) 0.82922(16) 0.51513(17) 0.0947(9) Uani 1 1 d . . .
O4 O 0.4966(3) 0.91748(11) 0.62186(12) 0.0521(4) Uani 1 1 d . . .
O5 O -0.0692(4) 1.03394(17) 0.73862(18) 0.0804(7) Uani 1 1 d . . .
O6 O 0.1667(2) 0.98974(11) 0.67650(11) 0.0486(4) Uani 1 1 d . . .
O7 O -0.0866(3) 0.77460(15) 0.67249(15) 0.0691(6) Uani 1 1 d . . .
O8 O 0.2219(2) 0.77400(11) 0.71658(11) 0.0490(4) Uani 1 1 d . . .
O9 O 0.1278(3) 0.77693(12) 0.99891(12) 0.0565(5) Uani 1 1 d . . .
O10 O 0.1988(3) 0.86715(12) 1.10318(12) 0.0558(5) Uani 1 1 d . . .
O11 O 0.3372(3) 1.03713(12) 1.01704(16) 0.0672(6) Uani 1 1 d . . .
O12 O 0.0614(3) 0.99244(13) 0.95361(15) 0.0638(5) Uani 1 1 d . . .
C1 C 0.2965(3) 0.93300(14) 0.81421(15) 0.0407(5) Uani 1 1 d . . .
H1 H 0.2611 0.9862 0.8333 0.049 Uiso 1 1 calc R . .
C2 C 0.1748(3) 0.91802(14) 0.72810(15) 0.0439(5) Uani 1 1 d . . .
H2 H 0.0487 0.9043 0.7371 0.053 Uiso 1 1 calc R . .
C3 C 0.2470(4) 0.85080(15) 0.67723(16) 0.0454(5) Uani 1 1 d . . .
H3 H 0.1807 0.8513 0.6188 0.055 Uiso 1 1 calc R . .
C4 C 0.4566(4) 0.85439(15) 0.67829(16) 0.0455(5) Uani 1 1 d . . .
H4 H 0.4994 0.8024 0.6593 0.055 Uiso 1 1 calc R . .
C5 C 0.5671(3) 0.87518(15) 0.76453(16) 0.0462(6) Uani 1 1 d . . .
H5 H 0.6916 0.8920 0.7562 0.055 Uiso 1 1 calc R . .
C6 C 0.0347(4) 1.04433(19) 0.68815(18) 0.0539(6) Uani 1 1 d . . .
C7 C 0.0379(4) 1.11739(18) 0.63486(18) 0.0564(7) Uani 1 1 d . . .
C8 C -0.0653(6) 1.1836(2) 0.6522(2) 0.0753(9) Uani 1 1 d . . .
H8 H -0.1368 1.1808 0.6951 0.090 Uiso 1 1 calc R . .
C9 C -0.0624(7) 1.2537(2) 0.6061(3) 0.0926(13) Uani 1 1 d . . .
H9 H -0.1319 1.2982 0.6180 0.111 Uiso 1 1 calc R . .
C10 C 0.0425(7) 1.2580(3) 0.5428(3) 0.0961(14) Uani 1 1 d . . .
H10 H 0.0449 1.3057 0.5121 0.115 Uiso 1 1 calc R . .
C11 C 0.1436(7) 1.1930(3) 0.5244(3) 0.0898(12) Uani 1 1 d . . .
H11 H 0.2132 1.1962 0.4808 0.108 Uiso 1 1 calc R . .
C12 C 0.1426(5) 1.1221(2) 0.5709(2) 0.0703(9) Uani 1 1 d . . .
H12 H 0.2126 1.0779 0.5588 0.084 Uiso 1 1 calc R . .
C13 C 0.4982(4) 0.89587(19) 0.54100(19) 0.0583(7) Uani 1 1 d . . .
C14 C 0.5442(5) 0.9656(2) 0.4890(2) 0.0656(8) Uani 1 1 d . . .
C15 C 0.5809(5) 1.0416(2) 0.5220(2) 0.0736(9) Uani 1 1 d . . .
H15 H 0.5828 1.0505 0.5796 0.088 Uiso 1 1 calc R . .
C16 C 0.6154(7) 1.1054(3) 0.4702(3) 0.0932(13) Uani 1 1 d . . .
H16 H 0.6386 1.1569 0.4928 0.112 Uiso 1 1 calc R . .
C17 C 0.6149(8) 1.0922(4) 0.3861(3) 0.1117(17) Uani 1 1 d . . .
H17 H 0.6384 1.1348 0.3514 0.134 Uiso 1 1 calc R . .
C18 C 0.5799(12) 1.0162(5) 0.3521(3) 0.136(2) Uani 1 1 d . . .
H18 H 0.5820 1.0074 0.2949 0.163 Uiso 1 1 calc R . .
C19 C 0.5414(9) 0.9526(4) 0.4033(3) 0.1124(17) Uani 1 1 d . . .
H19 H 0.5138 0.9016 0.3800 0.135 Uiso 1 1 calc R . .
C20 C 0.0496(4) 0.74316(17) 0.71138(17) 0.0503(6) Uani 1 1 d . . .
C21 C 0.0575(5) 0.66572(17) 0.75971(19) 0.0576(7) Uani 1 1 d . . .
C22 C 0.2190(5) 0.64072(18) 0.8103(2) 0.0599(7) Uani 1 1 d . . .
H22 H 0.3251 0.6727 0.8151 0.072 Uiso 1 1 calc R . .
C23 C 0.2245(6) 0.5683(2) 0.8540(2) 0.0753(9) Uani 1 1 d . . .
H23 H 0.3338 0.5521 0.8884 0.090 Uiso 1 1 calc R . .
C24 C 0.0704(8) 0.5211(3) 0.8468(3) 0.0939(13) Uani 1 1 d . . .
H24 H 0.0754 0.4718 0.8752 0.113 Uiso 1 1 calc R . .
C25 C -0.0912(8) 0.5454(3) 0.7984(4) 0.1076(17) Uani 1 1 d . . .
H25 H -0.1969 0.5133 0.7952 0.129 Uiso 1 1 calc R . .
C26 C -0.1000(6) 0.6187(3) 0.7530(3) 0.0878(12) Uani 1 1 d . . .
H26 H -0.2100 0.6349 0.7192 0.105 Uiso 1 1 calc R . .
C27 C 0.7320(3) 0.80804(19) 0.88491(17) 0.0526(6) Uani 1 1 d . . .
H27A H 0.7630 0.8643 0.8972 0.063 Uiso 1 1 calc R . .
H27B H 0.8421 0.7813 0.8716 0.063 Uiso 1 1 calc R . .
C28 C 0.6772(3) 0.76942(17) 0.96147(17) 0.0498(6) Uani 1 1 d . . .
H28 H 0.7082 0.7152 0.9706 0.060 Uiso 1 1 calc R . .
C29 C 0.5881(3) 0.80498(16) 1.01811(16) 0.0431(5) Uani 1 1 d . . .
C30 C 0.5621(3) 0.75963(16) 1.09629(16) 0.0465(5) Uani 1 1 d . . .
C31 C 0.4994(4) 0.68016(17) 1.0912(2) 0.0594(7) Uani 1 1 d . . .
H31 H 0.4667 0.6559 1.0384 0.071 Uiso 1 1 calc R . .
C32 C 0.4850(5) 0.6367(2) 1.1640(3) 0.0770(10) Uani 1 1 d . . .
H32 H 0.4434 0.5834 1.1596 0.092 Uiso 1 1 calc R . .
C33 C 0.5317(5) 0.6716(3) 1.2425(3) 0.0850(12) Uani 1 1 d . . .
H33 H 0.5215 0.6423 1.2911 0.102 Uiso 1 1 calc R . .
C34 C 0.5929(5) 0.7495(3) 1.2484(2) 0.0824(11) Uani 1 1 d . . .
H34 H 0.6255 0.7731 1.3015 0.099 Uiso 1 1 calc R . .
C35 C 0.6074(4) 0.7941(2) 1.17636(19) 0.0612(7) Uani 1 1 d . . .
H35 H 0.6478 0.8474 1.1816 0.073 Uiso 1 1 calc R . .
C36 C 0.5154(3) 0.89087(15) 1.00912(16) 0.0427(5) Uani 1 1 d . . .
H36A H 0.5831 0.9203 0.9715 0.051 Uiso 1 1 calc R . .
H36B H 0.5396 0.9170 1.0641 0.051 Uiso 1 1 calc R . .
C37 C 0.3035(3) 0.89631(14) 0.97395(15) 0.0389(5) Uani 1 1 d . . .
C38 C 0.2521(3) 0.87178(14) 0.88010(14) 0.0390(5) Uani 1 1 d . . .
H38A H 0.3160 0.8217 0.8720 0.047 Uiso 1 1 calc R . .
H38B H 0.1197 0.8606 0.8685 0.047 Uiso 1 1 calc R . .
C39 C 0.2402(4) 0.98365(15) 0.98588(15) 0.0456(5) Uani 1 1 d . . .
C40 C -0.0092(7) 1.0749(2) 0.9493(3) 0.0904(13) Uani 1 1 d . . .
H40A H 0.0535 1.1062 0.9121 0.136 Uiso 1 1 calc R . .
H40B H 0.0124 1.0985 1.0048 0.136 Uiso 1 1 calc R . .
H40C H -0.1403 1.0744 0.9280 0.136 Uiso 1 1 calc R . .
C41 C 0.1975(3) 0.83939(15) 1.02455(16) 0.0427(5) Uani 1 1 d . . .
C42 C 0.1183(5) 0.8133(2) 1.1589(2) 0.0695(9) Uani 1 1 d . . .
H42A H -0.0059 0.7993 1.1332 0.104 Uiso 1 1 calc R . .
H42B H 0.1154 0.8399 1.2120 0.104 Uiso 1 1 calc R . .
H42C H 0.1923 0.7652 1.1685 0.104 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.410(3) . ?
O1 C1 1.438(3) . ?
O2 C5 1.408(3) . ?
O2 C27 1.440(3) . ?
O3 C13 1.191(4) . ?
O4 C13 1.344(3) . ?
O4 C4 1.441(3) . ?
O5 C6 1.207(4) . ?
O6 C6 1.355(3) . ?
O6 C2 1.441(3) . ?
O7 C20 1.200(4) . ?
O8 C20 1.346(3) . ?
O8 C3 1.442(3) . ?
O9 C41 1.193(3) . ?
O10 C41 1.338(3) . ?
O10 C42 1.451(3) . ?
O11 C39 1.189(4) . ?
O12 C39 1.329(4) . ?
O12 C40 1.455(4) . ?
C1 C2 1.531(3) . ?
C1 C38 1.534(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.522(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.527(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.518(4) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.481(4) . ?
C7 C12 1.377(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.492(4) . ?
C14 C15 1.373(6) . ?
C14 C19 1.386(5) . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.492(4) . ?
C21 C26 1.376(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.493(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.336(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.497(4) . ?
C29 C36 1.514(4) . ?
C30 C31 1.389(4) . ?
C30 C35 1.391(4) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.557(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C41 1.532(3) . ?
C37 C39 1.538(3) . ?
C37 C38 1.541(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C1 117.93(18) . . ?
C5 O2 C27 112.8(2) . . ?
C13 O4 C4 116.5(2) . . ?
C6 O6 C2 115.6(2) . . ?
C20 O8 C3 119.4(2) . . ?
C41 O10 C42 115.3(2) . . ?
C39 O12 C40 116.0(3) . . ?
O1 C1 C2 111.14(19) . . ?
O1 C1 C38 115.21(19) . . ?
C2 C1 C38 110.78(19) . . ?
O1 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
C38 C1 H1 106.4 . . ?
O6 C2 C3 106.23(19) . . ?
O6 C2 C1 110.22(19) . . ?
C3 C2 C1 113.5(2) . . ?
O6 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
O8 C3 C2 109.24(19) . . ?
O8 C3 C4 103.2(2) . . ?
C2 C3 C4 113.6(2) . . ?
O8 C3 H3 110.2 . . ?
C2 C3 H3 110.2 . . ?
C4 C3 H3 110.2 . . ?
O4 C4 C5 105.88(19) . . ?
O4 C4 C3 109.1(2) . . ?
C5 C4 C3 113.5(2) . . ?
O4 C4 H4 109.4 . . ?
C5 C4 H4 109.4 . . ?
C3 C4 H4 109.4 . . ?
O2 C5 O1 112.27(19) . . ?
O2 C5 C4 107.2(2) . . ?
O1 C5 C4 113.8(2) . . ?
O2 C5 H5 107.8 . . ?
O1 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
O5 C6 O6 122.4(3) . . ?
O5 C6 C7 124.9(3) . . ?
O6 C6 C7 112.7(2) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 C6 122.5(3) . . ?
C8 C7 C6 118.0(3) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.9(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O3 C13 O4 122.9(3) . . ?
O3 C13 C14 125.3(3) . . ?
O4 C13 C14 111.7(3) . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 C13 122.7(3) . . ?
C19 C14 C13 117.7(4) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 119.7(5) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O7 C20 O8 123.5(3) . . ?
O7 C20 C21 126.8(3) . . ?
O8 C20 C21 109.7(2) . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 C20 119.0(3) . . ?
C22 C21 C20 121.2(3) . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.7(4) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
O2 C27 C28 112.0(2) . . ?
O2 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O2 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 126.5(2) . . ?
C29 C28 H28 116.8 . . ?
C27 C28 H28 116.8 . . ?
C28 C29 C30 119.3(2) . . ?
C28 C29 C36 123.4(2) . . ?
C30 C29 C36 117.3(2) . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C29 120.7(3) . . ?
C35 C30 C29 121.4(2) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C29 C36 C37 113.53(19) . . ?
C29 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C29 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C41 C37 C39 108.88(18) . . ?
C41 C37 C38 106.89(19) . . ?
C39 C37 C38 109.79(19) . . ?
C41 C37 C36 109.32(19) . . ?
C39 C37 C36 108.04(19) . . ?
C38 C37 C36 113.84(19) . . ?
C1 C38 C37 116.81(19) . . ?
C1 C38 H38A 108.1 . . ?
C37 C38 H38A 108.1 . . ?
C1 C38 H38B 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
O11 C39 O12 124.0(2) . . ?
O11 C39 C37 125.5(2) . . ?
O12 C39 C37 110.5(2) . . ?
O12 C40 H40A 109.5 . . ?
O12 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O12 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 O10 123.8(2) . . ?
O9 C41 C37 125.0(2) . . ?
O10 C41 C37 111.1(2) . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        67.45
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 987494'
