# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_No6

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 O6'
_chemical_formula_sum            'C44 H36 O6'
_chemical_formula_weight         660.73

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8607(14)
_cell_length_b                   11.4179(14)
_cell_length_c                   15.2714(19)
_cell_angle_alpha                83.181(3)
_cell_angle_beta                 80.292(3)
_cell_angle_gamma                61.859(2)
_cell_volume                     1644.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3766
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10459
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.08
_reflns_number_total             6463
_reflns_number_gt                3505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6463
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2354
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0613(3) 0.2167(3) 0.39916(16) 0.0580(7) Uani 1 1 d . . .
C1 C -0.0273(4) 0.3052(3) 0.3788(2) 0.0432(8) Uani 1 1 d . . .
O2 O -0.1096(2) 0.4220(2) 0.41887(14) 0.0460(6) Uani 1 1 d . . .
C2 C -0.0775(4) 0.5278(3) 0.4045(2) 0.0388(8) Uani 1 1 d . . .
C3 C -0.1659(4) 0.6385(3) 0.4533(2) 0.0431(8) Uani 1 1 d . . .
H3 H -0.2438 0.6403 0.4934 0.052 Uiso 1 1 calc R . .
C4 C -0.1393(4) 0.7456(3) 0.4428(2) 0.0447(9) Uani 1 1 d . . .
H4 H -0.2003 0.8224 0.4755 0.054 Uiso 1 1 calc R . .
C5 C -0.0240(3) 0.7446(3) 0.3848(2) 0.0379(8) Uani 1 1 d . . .
C6 C 0.0015(4) 0.8637(3) 0.3764(2) 0.0516(10) Uani 1 1 d . . .
H6A H 0.0770 0.8527 0.3276 0.077 Uiso 1 1 calc R . .
H6B H 0.0291 0.8728 0.4321 0.077 Uiso 1 1 calc R . .
H6C H -0.0848 0.9436 0.3639 0.077 Uiso 1 1 calc R . .
C7 C 0.0609(3) 0.6327(3) 0.33796(19) 0.0376(8) Uani 1 1 d . . .
H7 H 0.1395 0.6309 0.2986 0.045 Uiso 1 1 calc R . .
C8 C 0.0381(3) 0.5213(3) 0.34501(18) 0.0324(7) Uani 1 1 d . . .
C9 C 0.1239(3) 0.4009(3) 0.29543(19) 0.0341(7) Uani 1 1 d . . .
C10 C 0.0919(3) 0.2946(3) 0.31407(19) 0.0360(7) Uani 1 1 d . . .
C11 C 0.1712(4) 0.1773(3) 0.2672(2) 0.0395(8) Uani 1 1 d . . .
O3 O 0.1450(3) 0.0716(2) 0.28429(16) 0.0530(7) Uani 1 1 d . . .
H3A H 0.0753 0.0900 0.3238 0.079 Uiso 1 1 calc R . .
C12 C 0.2810(3) 0.1659(3) 0.19920(19) 0.0362(7) Uani 1 1 d . . .
C13 C 0.3651(4) 0.0355(3) 0.1544(2) 0.0478(9) Uani 1 1 d . . .
H13A H 0.3189 0.0354 0.1046 0.072 Uiso 1 1 calc R . .
H13B H 0.3710 -0.0374 0.1973 0.072 Uiso 1 1 calc R . .
H13C H 0.4601 0.0238 0.1322 0.072 Uiso 1 1 calc R . .
C14 C 0.3048(3) 0.2762(3) 0.17840(19) 0.0354(7) Uani 1 1 d . . .
C15 C 0.2311(3) 0.3895(3) 0.22730(19) 0.0348(7) Uani 1 1 d . . .
H15 H 0.2543 0.4607 0.2140 0.042 Uiso 1 1 calc R . .
C16 C 0.4070(3) 0.2778(3) 0.0994(2) 0.0366(7) Uani 1 1 d . . .
C17 C 0.5127(4) 0.3092(3) 0.1057(2) 0.0464(9) Uani 1 1 d . . .
H17 H 0.5246 0.3273 0.1619 0.056 Uiso 1 1 calc R . .
C18 C 0.6020(4) 0.3147(4) 0.0308(2) 0.0547(10) Uani 1 1 d . . .
H18 H 0.6753 0.3350 0.0370 0.066 Uiso 1 1 calc R . .
C19 C 0.5872(4) 0.2912(3) -0.0532(2) 0.0448(8) Uani 1 1 d . . .
C20 C 0.6866(4) 0.2942(4) -0.1335(2) 0.0655(12) Uani 1 1 d . . .
H20A H 0.7242 0.2120 -0.1650 0.098 Uiso 1 1 calc R . .
H20B H 0.7642 0.3022 -0.1148 0.098 Uiso 1 1 calc R . .
H20C H 0.6363 0.3706 -0.1730 0.098 Uiso 1 1 calc R . .
C21 C 0.4794(3) 0.2620(3) -0.0593(2) 0.0405(8) Uani 1 1 d . . .
H21 H 0.4656 0.2466 -0.1158 0.049 Uiso 1 1 calc R . .
C22 C 0.3908(3) 0.2549(3) 0.0155(2) 0.0413(8) Uani 1 1 d . . .
H22 H 0.3178 0.2340 0.0095 0.050 Uiso 1 1 calc R . .
O4 O 0.4320(3) 1.1448(2) 0.41711(15) 0.0522(7) Uani 1 1 d . . .
C23 C 0.4652(4) 1.0348(3) 0.3910(2) 0.0427(8) Uani 1 1 d . . .
O5 O 0.3857(2) 0.9759(2) 0.42985(14) 0.0458(6) Uani 1 1 d . . .
C24 C 0.4168(4) 0.8482(3) 0.4087(2) 0.0401(8) Uani 1 1 d . . .
C25 C 0.3321(4) 0.7964(4) 0.4566(2) 0.0485(9) Uani 1 1 d . . .
H25 H 0.2586 0.8463 0.5011 0.058 Uiso 1 1 calc R . .
C26 C 0.3562(4) 0.6718(3) 0.4389(2) 0.0470(9) Uani 1 1 d . . .
H26 H 0.2978 0.6359 0.4709 0.056 Uiso 1 1 calc R . .
C27 C 0.4649(4) 0.5967(3) 0.3746(2) 0.0423(8) Uani 1 1 d . . .
C28 C 0.4908(4) 0.4598(4) 0.3556(2) 0.0557(10) Uani 1 1 d . . .
H28A H 0.4285 0.4673 0.3133 0.084 Uiso 1 1 calc R . .
H28B H 0.4715 0.4151 0.4110 0.084 Uiso 1 1 calc R . .
H28C H 0.5891 0.4081 0.3301 0.084 Uiso 1 1 calc R . .
C29 C 0.5473(3) 0.6516(3) 0.3289(2) 0.0394(8) Uani 1 1 d . . .
H29 H 0.6215 0.6012 0.2850 0.047 Uiso 1 1 calc R . .
C30 C 0.5265(3) 0.7785(3) 0.34441(19) 0.0359(7) Uani 1 1 d . . .
C31 C 0.6100(3) 0.8413(3) 0.29673(19) 0.0356(7) Uani 1 1 d . . .
C32 C 0.5797(3) 0.9675(3) 0.32231(19) 0.0361(7) Uani 1 1 d . . .
C33 C 0.6592(4) 1.0306(3) 0.2794(2) 0.0397(8) Uani 1 1 d . . .
O6 O 0.6375(3) 1.1487(2) 0.30530(16) 0.0514(7) Uani 1 1 d . . .
H6 H 0.5671 1.1778 0.3445 0.077 Uiso 1 1 calc R . .
C34 C 0.7652(4) 0.9727(3) 0.2092(2) 0.0393(8) Uani 1 1 d . . .
C35 C 0.8534(4) 1.0410(3) 0.1701(2) 0.0485(9) Uani 1 1 d . . .
H35A H 0.9466 0.9747 0.1449 0.073 Uiso 1 1 calc R . .
H35B H 0.8636 1.0865 0.2168 0.073 Uiso 1 1 calc R . .
H35C H 0.8072 1.1061 0.1232 0.073 Uiso 1 1 calc R . .
C36 C 0.7883(3) 0.8512(3) 0.18079(19) 0.0357(7) Uani 1 1 d . . .
C37 C 0.7140(3) 0.7855(3) 0.22603(19) 0.0362(7) Uani 1 1 d . . .
H37 H 0.7353 0.7005 0.2079 0.043 Uiso 1 1 calc R . .
C38 C 0.8872(3) 0.7896(3) 0.1001(2) 0.0351(7) Uani 1 1 d . . .
C39 C 0.8788(3) 0.8616(3) 0.0194(2) 0.0390(8) Uani 1 1 d . . .
H39 H 0.8138 0.9535 0.0167 0.047 Uiso 1 1 calc R . .
C40 C 0.9636(3) 0.8014(3) -0.0569(2) 0.0420(8) Uani 1 1 d . . .
H40 H 0.9547 0.8525 -0.1115 0.050 Uiso 1 1 calc R . .
C41 C 1.0610(4) 0.6682(3) -0.0554(2) 0.0403(8) Uani 1 1 d . . .
C42 C 1.1524(4) 0.6028(4) -0.1398(2) 0.0522(9) Uani 1 1 d . . .
H42A H 1.2400 0.5268 -0.1245 0.078 Uiso 1 1 calc R . .
H42B H 1.1744 0.6672 -0.1783 0.078 Uiso 1 1 calc R . .
H42C H 1.1019 0.5721 -0.1710 0.078 Uiso 1 1 calc R . .
C43 C 1.0722(4) 0.5965(3) 0.0251(2) 0.0434(8) Uani 1 1 d . . .
H43 H 1.1401 0.5055 0.0280 0.052 Uiso 1 1 calc R . .
C44 C 0.9852(3) 0.6561(3) 0.1019(2) 0.0401(8) Uani 1 1 d . . .
H44 H 0.9931 0.6047 0.1563 0.048 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0697(19) 0.0627(17) 0.0562(15) -0.0016(12) 0.0072(14) -0.0475(15)
C1 0.048(2) 0.050(2) 0.0359(18) 0.0002(15) -0.0007(16) -0.0285(18)
O2 0.0464(15) 0.0497(14) 0.0427(13) -0.0052(11) 0.0063(11) -0.0261(12)
C2 0.0407(19) 0.0423(19) 0.0331(16) 0.0008(14) -0.0036(15) -0.0200(16)
C3 0.0352(19) 0.054(2) 0.0304(16) -0.0045(15) 0.0034(15) -0.0141(17)
C4 0.048(2) 0.0405(19) 0.0383(18) -0.0074(14) -0.0033(17) -0.0141(17)
C5 0.0298(17) 0.0446(19) 0.0359(17) -0.0073(14) -0.0049(14) -0.0130(15)
C6 0.064(3) 0.043(2) 0.047(2) -0.0135(16) 0.0013(19) -0.0240(19)
C7 0.0402(19) 0.0410(19) 0.0294(16) -0.0074(13) 0.0026(15) -0.0180(16)
C8 0.0278(17) 0.0384(18) 0.0276(15) -0.0031(13) -0.0004(13) -0.0132(14)
C9 0.0348(18) 0.0350(17) 0.0318(16) 0.0007(13) -0.0055(14) -0.0156(14)
C10 0.0374(18) 0.0392(18) 0.0312(16) -0.0006(13) -0.0040(14) -0.0177(15)
C11 0.045(2) 0.0422(19) 0.0383(17) 0.0033(14) -0.0080(16) -0.0260(17)
O3 0.0689(18) 0.0464(14) 0.0538(15) -0.0003(11) 0.0010(13) -0.0383(14)
C12 0.0371(19) 0.0349(17) 0.0350(16) -0.0024(13) -0.0054(15) -0.0149(15)
C13 0.049(2) 0.040(2) 0.051(2) -0.0087(16) -0.0031(18) -0.0171(17)
C14 0.0327(18) 0.0366(18) 0.0336(16) -0.0039(13) -0.0023(14) -0.0134(15)
C15 0.0324(17) 0.0382(18) 0.0358(16) -0.0029(13) -0.0002(14) -0.0190(15)
C16 0.0370(18) 0.0329(17) 0.0386(17) -0.0072(13) 0.0000(15) -0.0154(14)
C17 0.057(2) 0.061(2) 0.0362(18) -0.0065(16) -0.0016(17) -0.039(2)
C18 0.055(2) 0.073(3) 0.052(2) -0.0077(19) 0.0004(19) -0.044(2)
C19 0.047(2) 0.049(2) 0.0408(18) -0.0056(15) 0.0025(16) -0.0255(18)
C20 0.073(3) 0.081(3) 0.053(2) -0.005(2) 0.007(2) -0.049(3)
C21 0.042(2) 0.0426(19) 0.0367(17) -0.0080(14) -0.0020(16) -0.0193(16)
C22 0.0363(19) 0.0440(19) 0.0458(19) -0.0110(15) 0.0020(16) -0.0206(16)
O4 0.0557(16) 0.0439(14) 0.0541(14) -0.0209(11) 0.0051(13) -0.0202(13)
C23 0.047(2) 0.0369(19) 0.0417(18) -0.0130(15) -0.0018(17) -0.0165(17)
O5 0.0506(15) 0.0434(14) 0.0465(13) -0.0136(10) 0.0077(12) -0.0261(12)
C24 0.044(2) 0.0370(18) 0.0397(18) -0.0119(14) -0.0027(16) -0.0180(16)
C25 0.049(2) 0.057(2) 0.0416(19) -0.0086(16) 0.0081(17) -0.0290(19)
C26 0.055(2) 0.051(2) 0.0455(19) -0.0029(16) -0.0010(18) -0.0349(19)
C27 0.046(2) 0.048(2) 0.0391(18) -0.0029(15) -0.0023(16) -0.0271(17)
C28 0.070(3) 0.051(2) 0.060(2) -0.0038(18) -0.005(2) -0.041(2)
C29 0.042(2) 0.0414(19) 0.0357(17) -0.0045(14) -0.0017(15) -0.0204(16)
C30 0.0400(19) 0.0361(17) 0.0344(16) -0.0044(13) -0.0038(15) -0.0195(15)
C31 0.0404(19) 0.0323(17) 0.0351(16) -0.0055(13) -0.0027(15) -0.0173(15)
C32 0.0402(19) 0.0322(17) 0.0354(16) -0.0052(13) -0.0042(15) -0.0158(15)
C33 0.047(2) 0.0306(17) 0.0427(18) -0.0077(14) -0.0046(16) -0.0176(16)
O6 0.0618(17) 0.0385(13) 0.0596(16) -0.0162(11) 0.0022(13) -0.0281(13)
C34 0.043(2) 0.0365(18) 0.0402(17) -0.0059(14) -0.0027(16) -0.0203(16)
C35 0.054(2) 0.049(2) 0.053(2) -0.0094(16) 0.0030(18) -0.0336(19)
C36 0.0378(18) 0.0366(17) 0.0362(17) -0.0052(13) -0.0025(15) -0.0199(15)
C37 0.0380(18) 0.0323(17) 0.0397(17) -0.0106(13) -0.0040(15) -0.0156(15)
C38 0.0358(18) 0.0365(17) 0.0375(17) -0.0063(13) -0.0008(15) -0.0206(15)
C39 0.0360(19) 0.0404(18) 0.0419(18) -0.0051(14) -0.0015(15) -0.0192(16)
C40 0.045(2) 0.049(2) 0.0409(18) -0.0049(15) 0.0002(16) -0.0308(18)
C41 0.043(2) 0.0429(19) 0.0380(17) -0.0093(14) 0.0039(15) -0.0232(17)
C42 0.053(2) 0.058(2) 0.049(2) -0.0177(17) 0.0003(18) -0.0268(19)
C43 0.0375(19) 0.0402(19) 0.0469(19) -0.0137(15) 0.0008(16) -0.0128(16)
C44 0.042(2) 0.0362(18) 0.0432(18) 0.0003(14) -0.0088(16) -0.0181(16)

_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 C1 1.221(4) . ?
C1 O2 1.355(4) . ?
C1 C10 1.454(4) . ?
O2 C2 1.392(4) . ?
C2 C3 1.383(4) . ?
C2 C8 1.396(4) . ?
C3 C4 1.369(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.369(4) . ?
C5 C6 1.499(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.461(4) . ?
C9 C15 1.392(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.407(4) . ?
C11 O3 1.354(4) . ?
C11 C12 1.409(4) . ?
O3 H3A 0.8400 . ?
C12 C14 1.392(4) . ?
C12 C13 1.505(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.387(4) . ?
C14 C16 1.500(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 C22 1.392(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.379(5) . ?
C19 C20 1.499(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O4 C23 1.229(4) . ?
C23 O5 1.353(4) . ?
C23 C32 1.444(4) . ?
O5 C24 1.398(4) . ?
C24 C30 1.383(4) . ?
C24 C25 1.384(5) . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C29 1.376(4) . ?
C27 C28 1.507(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.400(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.460(4) . ?
C31 C37 1.386(4) . ?
C31 C32 1.408(4) . ?
C32 C33 1.406(4) . ?
C33 O6 1.351(4) . ?
C33 C34 1.395(4) . ?
O6 H6 0.8400 . ?
C34 C36 1.397(4) . ?
C34 C35 1.511(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(4) . ?
C36 C38 1.488(4) . ?
C37 H37 0.9500 . ?
C38 C44 1.388(4) . ?
C38 C39 1.388(4) . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C43 1.384(4) . ?
C41 C42 1.516(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.393(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
O1 C1 O2 116.6(3) . . ?
O1 C1 C10 124.9(3) . . ?
O2 C1 C10 118.5(3) . . ?
C1 O2 C2 121.9(3) . . ?
C3 C2 O2 116.0(3) . . ?
C3 C2 C8 122.3(3) . . ?
O2 C2 C8 121.7(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C7 C5 C4 117.6(3) . . ?
C7 C5 C6 122.9(3) . . ?
C4 C5 C6 119.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 C8 123.4(3) . . ?
C5 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C2 116.3(3) . . ?
C7 C8 C9 125.5(3) . . ?
C2 C8 C9 118.2(3) . . ?
C15 C9 C10 118.4(3) . . ?
C15 C9 C8 123.0(3) . . ?
C10 C9 C8 118.4(3) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 C1 121.0(3) . . ?
C11 C10 C1 118.8(3) . . ?
O3 C11 C10 122.0(3) . . ?
O3 C11 C12 117.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C11 O3 H3A 109.5 . . ?
C14 C12 C11 117.5(3) . . ?
C14 C12 C13 124.4(3) . . ?
C11 C12 C13 118.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 121.4(3) . . ?
C15 C14 C16 118.0(3) . . ?
C12 C14 C16 120.6(3) . . ?
C14 C15 C9 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C9 C15 H15 119.4 . . ?
C17 C16 C22 118.0(3) . . ?
C17 C16 C14 122.1(3) . . ?
C22 C16 C14 119.8(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C21 C19 C18 117.3(3) . . ?
C21 C19 C20 121.4(3) . . ?
C18 C19 C20 121.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C22 121.1(3) . . ?
C19 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C16 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C16 C22 H22 119.4 . . ?
O4 C23 O5 116.1(3) . . ?
O4 C23 C32 124.7(3) . . ?
O5 C23 C32 119.2(3) . . ?
C23 O5 C24 121.4(2) . . ?
C30 C24 C25 122.6(3) . . ?
C30 C24 O5 121.6(3) . . ?
C25 C24 O5 115.7(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C29 C27 C26 118.0(3) . . ?
C29 C27 C28 121.1(3) . . ?
C26 C27 C28 120.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 122.8(3) . . ?
C27 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C24 C30 C29 116.4(3) . . ?
C24 C30 C31 118.9(3) . . ?
C29 C30 C31 124.7(3) . . ?
C37 C31 C32 118.3(3) . . ?
C37 C31 C30 123.7(3) . . ?
C32 C31 C30 118.0(3) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 C23 119.4(3) . . ?
C31 C32 C23 120.6(3) . . ?
O6 C33 C34 117.3(3) . . ?
O6 C33 C32 121.4(3) . . ?
C34 C33 C32 121.3(3) . . ?
C33 O6 H6 109.5 . . ?
C33 C34 C36 118.2(3) . . ?
C33 C34 C35 118.7(3) . . ?
C36 C34 C35 123.1(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 120.5(3) . . ?
C34 C36 C38 122.0(3) . . ?
C37 C36 C38 117.4(3) . . ?
C31 C37 C36 121.6(3) . . ?
C31 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C44 C38 C39 117.9(3) . . ?
C44 C38 C36 120.9(3) . . ?
C39 C38 C36 121.1(3) . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 121.3(3) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C43 118.1(3) . . ?
C40 C41 C42 120.9(3) . . ?
C43 C41 C42 121.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 C44 120.8(3) . . ?
C41 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C38 C44 C43 120.9(3) . . ?
C38 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?

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
O1 C1 O2 C2 176.7(3) . . . . ?
C10 C1 O2 C2 -4.5(5) . . . . ?
C1 O2 C2 C3 -176.6(3) . . . . ?
C1 O2 C2 C8 2.7(5) . . . . ?
O2 C2 C3 C4 179.4(3) . . . . ?
C8 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C7 0.7(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C7 C8 0.2(5) . . . . ?
C6 C5 C7 C8 -179.8(3) . . . . ?
C5 C7 C8 C2 -0.8(5) . . . . ?
C5 C7 C8 C9 178.8(3) . . . . ?
C3 C2 C8 C7 0.7(5) . . . . ?
O2 C2 C8 C7 -178.6(3) . . . . ?
C3 C2 C8 C9 -179.0(3) . . . . ?
O2 C2 C8 C9 1.8(4) . . . . ?
C7 C8 C9 C15 -7.3(5) . . . . ?
C2 C8 C9 C15 172.3(3) . . . . ?
C7 C8 C9 C10 176.2(3) . . . . ?
C2 C8 C9 C10 -4.1(4) . . . . ?
C15 C9 C10 C11 2.8(5) . . . . ?
C8 C9 C10 C11 179.4(3) . . . . ?
C15 C9 C10 C1 -174.3(3) . . . . ?
C8 C9 C10 C1 2.3(4) . . . . ?
O1 C1 C10 C9 -179.4(3) . . . . ?
O2 C1 C10 C9 2.0(5) . . . . ?
O1 C1 C10 C11 3.5(5) . . . . ?
O2 C1 C10 C11 -175.2(3) . . . . ?
C9 C10 C11 O3 178.9(3) . . . . ?
C1 C10 C11 O3 -3.9(5) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C1 C10 C11 C12 175.2(3) . . . . ?
O3 C11 C12 C14 177.2(3) . . . . ?
C10 C11 C12 C14 -1.9(5) . . . . ?
O3 C11 C12 C13 -3.2(4) . . . . ?
C10 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C14 C15 5.1(5) . . . . ?
C13 C12 C14 C15 -174.5(3) . . . . ?
C11 C12 C14 C16 -172.2(3) . . . . ?
C13 C12 C14 C16 8.3(5) . . . . ?
C12 C14 C15 C9 -4.3(5) . . . . ?
C16 C14 C15 C9 173.0(3) . . . . ?
C10 C9 C15 C14 0.3(5) . . . . ?
C8 C9 C15 C14 -176.2(3) . . . . ?
C15 C14 C16 C17 54.1(4) . . . . ?
C12 C14 C16 C17 -128.5(4) . . . . ?
C15 C14 C16 C22 -121.9(3) . . . . ?
C12 C14 C16 C22 55.4(4) . . . . ?
C22 C16 C17 C18 -1.4(5) . . . . ?
C14 C16 C17 C18 -177.6(3) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C17 C18 C19 C21 0.0(6) . . . . ?
C17 C18 C19 C20 -178.5(3) . . . . ?
C18 C19 C21 C22 -0.8(5) . . . . ?
C20 C19 C21 C22 177.8(3) . . . . ?
C19 C21 C22 C16 0.4(5) . . . . ?
C17 C16 C22 C21 0.7(5) . . . . ?
C14 C16 C22 C21 176.9(3) . . . . ?
O4 C23 O5 C24 -177.1(3) . . . . ?
C32 C23 O5 C24 3.8(5) . . . . ?
C23 O5 C24 C30 -2.8(5) . . . . ?
C23 O5 C24 C25 176.5(3) . . . . ?
C30 C24 C25 C26 -1.1(5) . . . . ?
O5 C24 C25 C26 179.6(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C29 -0.3(5) . . . . ?
C25 C26 C27 C28 179.9(3) . . . . ?
C26 C27 C29 C30 0.1(5) . . . . ?
C28 C27 C29 C30 179.8(3) . . . . ?
C25 C24 C30 C29 0.8(5) . . . . ?
O5 C24 C30 C29 -179.9(3) . . . . ?
C25 C24 C30 C31 179.7(3) . . . . ?
O5 C24 C30 C31 -1.0(5) . . . . ?
C27 C29 C30 C24 -0.3(5) . . . . ?
C27 C29 C30 C31 -179.1(3) . . . . ?
C24 C30 C31 C37 -174.2(3) . . . . ?
C29 C30 C31 C37 4.6(5) . . . . ?
C24 C30 C31 C32 3.7(5) . . . . ?
C29 C30 C31 C32 -177.6(3) . . . . ?
C37 C31 C32 C33 -3.3(5) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C37 C31 C32 C23 175.3(3) . . . . ?
C30 C31 C32 C23 -2.7(5) . . . . ?
O4 C23 C32 C33 -1.5(5) . . . . ?
O5 C23 C32 C33 177.6(3) . . . . ?
O4 C23 C32 C31 180.0(3) . . . . ?
O5 C23 C32 C31 -0.9(5) . . . . ?
C31 C32 C33 O6 -176.7(3) . . . . ?
C23 C32 C33 O6 4.7(5) . . . . ?
C31 C32 C33 C34 2.4(5) . . . . ?
C23 C32 C33 C34 -176.2(3) . . . . ?
O6 C33 C34 C36 -179.3(3) . . . . ?
C32 C33 C34 C36 1.6(5) . . . . ?
O6 C33 C34 C35 3.2(5) . . . . ?
C32 C33 C34 C35 -175.9(3) . . . . ?
C33 C34 C36 C37 -4.6(5) . . . . ?
C35 C34 C36 C37 172.7(3) . . . . ?
C33 C34 C36 C38 172.8(3) . . . . ?
C35 C34 C36 C38 -9.8(5) . . . . ?
C32 C31 C37 C36 0.2(5) . . . . ?
C30 C31 C37 C36 178.1(3) . . . . ?
C34 C36 C37 C31 3.8(5) . . . . ?
C38 C36 C37 C31 -173.8(3) . . . . ?
C34 C36 C38 C44 133.0(3) . . . . ?
C37 C36 C38 C44 -49.5(4) . . . . ?
C34 C36 C38 C39 -51.0(5) . . . . ?
C37 C36 C38 C39 126.6(3) . . . . ?
C44 C38 C39 C40 1.2(5) . . . . ?
C36 C38 C39 C40 -175.0(3) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
C39 C40 C41 C43 -0.4(5) . . . . ?
C39 C40 C41 C42 179.3(3) . . . . ?
C40 C41 C43 C44 1.6(5) . . . . ?
C42 C41 C43 C44 -178.1(3) . . . . ?
C39 C38 C44 C43 0.0(5) . . . . ?
C36 C38 C44 C43 176.2(3) . . . . ?
C41 C43 C44 C38 -1.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 958927'