# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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# 
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#  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
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data_130417_pmg_71a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H50 O12'
_chemical_formula_weight         782.85

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.3617(4)
_cell_length_b                   12.5519(7)
_cell_length_c                   17.8498(9)
_cell_angle_alpha                70.793(5)
_cell_angle_beta                 86.489(4)
_cell_angle_gamma                66.809(4)
_cell_volume                     2008.92(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15832
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         67.42
_reflns_number_total             7117
_reflns_number_gt                5944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1213P)^2^+0.3734P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7117
_refine_ls_number_parameters     528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.05731(15) 0.06168(14) 0.72529(8) 0.0409(3) Uani 1 1 d . . .
O2 O 0.11157(15) 0.10124(13) 1.02068(8) 0.0396(3) Uani 1 1 d . . .
O3 O -0.39571(15) 0.63190(13) 0.74788(8) 0.0386(3) Uani 1 1 d . . .
H3 H -0.3824 0.6964 0.7248 0.058 Uiso 1 1 calc R . .
O4 O -0.02304(17) 0.33666(13) 1.01327(8) 0.0413(4) Uani 1 1 d . . .
H4 H 0.0107 0.2627 1.0158 0.062 Uiso 1 1 calc R . .
O5 O -0.34020(14) 0.83260(13) 0.66045(8) 0.0387(3) Uani 1 1 d . . .
O6 O 0.19647(14) 0.76537(13) 0.74683(8) 0.0355(3) Uani 1 1 d . . .
O7 O 0.05992(16) 0.71708(15) 0.49763(8) 0.0433(4) Uani 1 1 d . . .
H7 H 0.0483 0.6752 0.4724 0.065 Uiso 1 1 calc R . .
O8 O 0.57807(15) 0.47882(13) 0.66946(9) 0.0391(3) Uani 1 1 d . . .
H8 H 0.5863 0.4088 0.6996 0.059 Uiso 1 1 calc R . .
O9 O 0.2708(2) 0.07037(17) 0.62216(10) 0.0521(4) Uani 1 1 d . . .
H9 H 0.2024 0.0644 0.6484 0.078 Uiso 1 1 calc R . .
O10 O 0.57415(16) 0.24502(15) 0.76034(9) 0.0445(4) Uani 1 1 d . . .
H10 H 0.6558 0.1908 0.7755 0.067 Uiso 1 1 calc R . .
O11 O 0.0135(2) 0.3562(2) 0.61564(15) 0.0831(7) Uani 1 1 d . . .
O12 O 0.4646(3) 0.1854(2) 0.99710(18) 0.1006(9) Uani 1 1 d . . .
C1 C 0.0681(2) 0.07509(17) 0.79807(11) 0.0328(4) Uani 1 1 d . . .
C2 C 0.2033(2) 0.02439(17) 0.83571(12) 0.0343(4) Uani 1 1 d . . .
C3 C 0.2187(2) 0.03182(17) 0.91034(12) 0.0355(4) Uani 1 1 d . . .
H3A H 0.3098 -0.0044 0.9373 0.043 Uiso 1 1 calc R . .
C4 C 0.1023(2) 0.09166(17) 0.94592(11) 0.0320(4) Uani 1 1 d . . .
C5 C -0.0315(2) 0.14680(17) 0.90717(11) 0.0301(4) Uani 1 1 d . . .
C6 C -0.0474(2) 0.13600(17) 0.83363(11) 0.0312(4) Uani 1 1 d . . .
H6 H -0.1388 0.1708 0.8073 0.037 Uiso 1 1 calc R . .
C7 C -0.0808(2) 0.1067(2) 0.68783(13) 0.0446(5) Uani 1 1 d . . .
H7A H -0.0737 0.0920 0.6368 0.067 Uiso 1 1 calc R . .
H7B H -0.1284 0.1951 0.6787 0.067 Uiso 1 1 calc R . .
H7C H -0.1350 0.0640 0.7223 0.067 Uiso 1 1 calc R . .
C8 C 0.2447(2) 0.0379(2) 1.06590(14) 0.0433(5) Uani 1 1 d . . .
H8A H 0.3109 0.0733 1.0387 0.065 Uiso 1 1 calc R . .
H8B H 0.2813 -0.0493 1.0711 0.065 Uiso 1 1 calc R . .
H8C H 0.2334 0.0462 1.1189 0.065 Uiso 1 1 calc R . .
C9 C -0.1587(2) 0.22239(17) 0.94129(11) 0.0316(4) Uani 1 1 d . . .
H9A H -0.2431 0.2129 0.9264 0.038 Uiso 1 1 calc R . .
H9B H -0.1440 0.1909 1.0001 0.038 Uiso 1 1 calc R . .
C10 C -0.18425(19) 0.35759(17) 0.91134(10) 0.0278(4) Uani 1 1 d . . .
C11 C -0.11573(19) 0.40653(17) 0.94700(10) 0.0293(4) Uani 1 1 d . . .
C12 C -0.14268(19) 0.53095(17) 0.91754(10) 0.0289(4) Uani 1 1 d . . .
H12 H -0.0954 0.5623 0.9432 0.035 Uiso 1 1 calc R . .
C13 C -0.23658(18) 0.61090(17) 0.85177(10) 0.0273(4) Uani 1 1 d . . .
C14 C -0.30162(19) 0.56141(17) 0.81436(11) 0.0295(4) Uani 1 1 d . . .
C15 C -0.27638(19) 0.43734(17) 0.84450(11) 0.0300(4) Uani 1 1 d . . .
H15 H -0.3234 0.4059 0.8187 0.036 Uiso 1 1 calc R . .
C16 C -0.2636(2) 0.74650(17) 0.82303(11) 0.0302(4) Uani 1 1 d . . .
H16A H -0.3625 0.7951 0.8005 0.036 Uiso 1 1 calc R . .
H16B H -0.2512 0.7700 0.8690 0.036 Uiso 1 1 calc R . .
C17 C -0.16638(19) 0.77831(16) 0.76056(10) 0.0282(4) Uani 1 1 d . . .
C18 C -0.0314(2) 0.76038(16) 0.78367(10) 0.0291(4) Uani 1 1 d . . .
H18 H -0.0028 0.7324 0.8387 0.035 Uiso 1 1 calc R . .
C19 C 0.06244(19) 0.78276(16) 0.72737(11) 0.0290(4) Uani 1 1 d . . .
C20 C 0.0215(2) 0.82456(16) 0.64613(11) 0.0312(4) Uani 1 1 d . . .
C21 C -0.1141(2) 0.84500(17) 0.62334(11) 0.0328(4) Uani 1 1 d . . .
H21 H -0.1441 0.8756 0.5684 0.039 Uiso 1 1 calc R . .
C22 C -0.2071(2) 0.82134(16) 0.67988(11) 0.0306(4) Uani 1 1 d . . .
C23 C -0.3993(2) 0.9011(2) 0.58118(13) 0.0481(5) Uani 1 1 d . . .
H23A H -0.3454 0.8579 0.5454 0.072 Uiso 1 1 calc R . .
H23B H -0.3959 0.9824 0.5659 0.072 Uiso 1 1 calc R . .
H23C H -0.4973 0.9105 0.5774 0.072 Uiso 1 1 calc R . .
C24 C 0.2460(2) 0.7130(2) 0.82814(13) 0.0457(5) Uani 1 1 d . . .
H24A H 0.3463 0.6966 0.8330 0.068 Uiso 1 1 calc R . .
H24B H 0.2330 0.6358 0.8516 0.068 Uiso 1 1 calc R . .
H24C H 0.1930 0.7702 0.8562 0.068 Uiso 1 1 calc R . .
C25 C 0.1267(2) 0.83990(18) 0.58489(11) 0.0347(4) Uani 1 1 d . . .
H25A H 0.1800 0.8819 0.5989 0.042 Uiso 1 1 calc R . .
H25B H 0.0761 0.8914 0.5319 0.042 Uiso 1 1 calc R . .
C26 C 0.2281(2) 0.71523(17) 0.58192(10) 0.0301(4) Uani 1 1 d . . .
C27 C 0.3591(2) 0.65521(18) 0.62421(11) 0.0320(4) Uani 1 1 d . . .
H27 H 0.3882 0.6953 0.6525 0.038 Uiso 1 1 calc R . .
C28 C 0.4484(2) 0.53800(18) 0.62601(10) 0.0308(4) Uani 1 1 d . . .
C29 C 0.4104(2) 0.47661(17) 0.58499(10) 0.0292(4) Uani 1 1 d . . .
C30 C 0.2796(2) 0.53798(18) 0.54158(10) 0.0320(4) Uani 1 1 d . . .
H30 H 0.2517 0.4984 0.5124 0.038 Uiso 1 1 calc R . .
C31 C 0.1891(2) 0.65474(18) 0.53964(10) 0.0316(4) Uani 1 1 d . . .
C32 C 0.5082(2) 0.34857(18) 0.58654(11) 0.0330(4) Uani 1 1 d . . .
H32A H 0.6051 0.3328 0.6036 0.040 Uiso 1 1 calc R . .
H32B H 0.5090 0.3448 0.5320 0.040 Uiso 1 1 calc R . .
C33 C 0.4662(2) 0.24851(17) 0.64179(11) 0.0319(4) Uani 1 1 d . . .
C34 C 0.49997(19) 0.20298(18) 0.72378(11) 0.0334(4) Uani 1 1 d . . .
C35 C 0.4582(2) 0.11194(18) 0.77190(12) 0.0363(4) Uani 1 1 d . . .
H35 H 0.4826 0.0812 0.8276 0.044 Uiso 1 1 calc R . .
C36 C 0.3812(2) 0.06436(17) 0.74069(12) 0.0347(4) Uani 1 1 d . . .
C37 C 0.3450(2) 0.11188(19) 0.65899(12) 0.0376(5) Uani 1 1 d . . .
C38 C 0.3890(2) 0.20129(19) 0.61126(12) 0.0372(5) Uani 1 1 d . . .
H38 H 0.3654 0.2314 0.5555 0.045 Uiso 1 1 calc R . .
C39 C 0.3338(2) -0.03261(18) 0.79552(13) 0.0402(5) Uani 1 1 d . . .
H39A H 0.4109 -0.0929 0.8367 0.048 Uiso 1 1 calc R . .
H39B H 0.3131 -0.0771 0.7644 0.048 Uiso 1 1 calc R . .
C40 C -0.1125(3) 0.5534(3) 0.62219(19) 0.0663(7) Uani 1 1 d . . .
H40A H -0.0768 0.6096 0.5838 0.100 Uiso 1 1 calc R . .
H40B H -0.1426 0.5815 0.6679 0.100 Uiso 1 1 calc R . .
H40C H -0.1928 0.5520 0.5968 0.100 Uiso 1 1 calc R . .
C41 C -0.0004(2) 0.4290(2) 0.64921(14) 0.0447(5) Uani 1 1 d . . .
C42 C 0.0940(3) 0.3946(3) 0.72009(18) 0.0680(8) Uani 1 1 d . . .
H42A H 0.0385 0.3985 0.7663 0.102 Uiso 1 1 calc R . .
H42B H 0.1408 0.4517 0.7102 0.102 Uiso 1 1 calc R . .
H42C H 0.1650 0.3108 0.7306 0.102 Uiso 1 1 calc R . .
C43 C 0.2978(4) 0.3445(3) 0.8974(2) 0.0753(8) Uani 1 1 d . . .
H43A H 0.2151 0.4069 0.9100 0.113 Uiso 1 1 calc R . .
H43B H 0.2733 0.2782 0.8942 0.113 Uiso 1 1 calc R . .
H43C H 0.3290 0.3821 0.8463 0.113 Uiso 1 1 calc R . .
C44 C 0.4128(3) 0.2939(2) 0.96072(16) 0.0556(6) Uani 1 1 d . . .
C45 C 0.4598(3) 0.3811(3) 0.97965(17) 0.0642(7) Uani 1 1 d . . .
H45A H 0.3801 0.4407 0.9963 0.096 Uiso 1 1 calc R . .
H45B H 0.4949 0.4245 0.9323 0.096 Uiso 1 1 calc R . .
H45C H 0.5351 0.3353 1.0227 0.096 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 0.0450(8) 0.0412(8) 0.0398(8) -0.0203(6) 0.0169(6) -0.0167(7)
O2 0.0453(8) 0.0360(8) 0.0353(7) -0.0097(6) 0.0023(6) -0.0155(6)
O3 0.0391(8) 0.0347(7) 0.0410(8) -0.0094(6) -0.0067(6) -0.0150(6)
O4 0.0588(9) 0.0322(7) 0.0313(7) -0.0073(6) -0.0075(6) -0.0176(7)
O5 0.0353(7) 0.0405(8) 0.0342(7) -0.0082(6) -0.0036(6) -0.0113(6)
O6 0.0368(7) 0.0402(8) 0.0314(7) -0.0112(6) 0.0043(5) -0.0179(6)
O7 0.0445(8) 0.0514(9) 0.0334(7) -0.0176(7) -0.0022(6) -0.0149(7)
O8 0.0378(8) 0.0361(8) 0.0428(8) -0.0127(6) 0.0005(6) -0.0140(6)
O9 0.0715(11) 0.0670(11) 0.0532(9) -0.0397(8) 0.0340(8) -0.0513(9)
O10 0.0425(8) 0.0561(10) 0.0366(8) -0.0068(7) -0.0005(6) -0.0278(7)
O11 0.0815(14) 0.0679(13) 0.1019(16) -0.0565(13) -0.0291(12) -0.0035(11)
O12 0.0678(14) 0.0562(13) 0.136(2) 0.0195(14) -0.0095(14) -0.0213(11)
C1 0.0404(11) 0.0267(9) 0.0341(10) -0.0099(8) 0.0152(8) -0.0181(8)
C2 0.0370(10) 0.0215(9) 0.0419(10) -0.0064(8) 0.0160(8) -0.0145(8)
C3 0.0361(10) 0.0251(9) 0.0436(11) -0.0048(8) 0.0087(8) -0.0165(8)
C4 0.0401(10) 0.0261(9) 0.0319(9) -0.0057(7) 0.0074(8) -0.0191(8)
C5 0.0364(10) 0.0274(9) 0.0314(9) -0.0089(7) 0.0134(7) -0.0198(8)
C6 0.0339(10) 0.0280(9) 0.0350(10) -0.0096(8) 0.0116(8) -0.0178(8)
C7 0.0497(13) 0.0465(12) 0.0361(11) -0.0181(9) 0.0073(9) -0.0146(10)
C8 0.0481(12) 0.0342(11) 0.0471(12) -0.0080(9) -0.0066(9) -0.0186(9)
C9 0.0350(10) 0.0338(10) 0.0326(9) -0.0125(8) 0.0143(7) -0.0207(8)
C10 0.0297(9) 0.0327(10) 0.0275(9) -0.0142(7) 0.0138(7) -0.0172(8)
C11 0.0328(9) 0.0340(10) 0.0242(8) -0.0118(7) 0.0078(7) -0.0155(8)
C12 0.0332(9) 0.0337(10) 0.0268(9) -0.0154(7) 0.0079(7) -0.0168(8)
C13 0.0267(9) 0.0317(9) 0.0276(9) -0.0152(7) 0.0103(7) -0.0125(7)
C14 0.0260(9) 0.0337(10) 0.0302(9) -0.0130(8) 0.0062(7) -0.0118(7)
C15 0.0294(9) 0.0350(10) 0.0332(9) -0.0159(8) 0.0089(7) -0.0176(8)
C16 0.0321(9) 0.0288(9) 0.0315(9) -0.0153(7) 0.0075(7) -0.0103(7)
C17 0.0337(10) 0.0213(8) 0.0283(9) -0.0110(7) 0.0042(7) -0.0077(7)
C18 0.0382(10) 0.0249(9) 0.0246(8) -0.0091(7) 0.0047(7) -0.0125(8)
C19 0.0339(10) 0.0245(9) 0.0290(9) -0.0096(7) 0.0037(7) -0.0117(7)
C20 0.0400(10) 0.0230(9) 0.0294(9) -0.0090(7) 0.0054(7) -0.0113(8)
C21 0.0421(11) 0.0257(9) 0.0261(9) -0.0078(7) 0.0019(8) -0.0096(8)
C22 0.0341(10) 0.0237(9) 0.0317(9) -0.0094(7) 0.0004(7) -0.0086(7)
C23 0.0442(12) 0.0558(14) 0.0347(11) -0.0121(10) -0.0068(9) -0.0110(10)
C24 0.0467(12) 0.0487(13) 0.0386(11) 0.0008(9) -0.0061(9) -0.0270(10)
C25 0.0440(11) 0.0287(10) 0.0288(9) -0.0057(8) 0.0065(8) -0.0155(8)
C26 0.0380(10) 0.0310(10) 0.0221(8) -0.0064(7) 0.0100(7) -0.0174(8)
C27 0.0405(10) 0.0354(10) 0.0271(9) -0.0122(8) 0.0087(7) -0.0215(8)
C28 0.0340(10) 0.0365(10) 0.0244(9) -0.0080(7) 0.0080(7) -0.0190(8)
C29 0.0369(10) 0.0336(10) 0.0226(8) -0.0093(7) 0.0133(7) -0.0211(8)
C30 0.0412(10) 0.0403(11) 0.0243(9) -0.0139(8) 0.0110(7) -0.0246(9)
C31 0.0358(10) 0.0393(10) 0.0211(8) -0.0078(7) 0.0078(7) -0.0188(8)
C32 0.0390(10) 0.0356(10) 0.0298(9) -0.0138(8) 0.0158(8) -0.0198(8)
C33 0.0331(10) 0.0309(10) 0.0347(10) -0.0148(8) 0.0162(7) -0.0144(8)
C34 0.0275(9) 0.0336(10) 0.0364(10) -0.0093(8) 0.0086(7) -0.0120(8)
C35 0.0303(10) 0.0333(10) 0.0359(10) -0.0039(8) 0.0081(8) -0.0100(8)
C36 0.0312(10) 0.0250(9) 0.0441(11) -0.0114(8) 0.0168(8) -0.0096(8)
C37 0.0446(11) 0.0372(11) 0.0421(11) -0.0235(9) 0.0213(9) -0.0216(9)
C38 0.0469(11) 0.0412(11) 0.0336(10) -0.0208(9) 0.0186(8) -0.0232(9)
C39 0.0389(11) 0.0260(10) 0.0505(12) -0.0105(9) 0.0199(9) -0.0118(8)
C40 0.0699(18) 0.0533(16) 0.0791(19) -0.0308(14) 0.0060(14) -0.0207(14)
C41 0.0460(12) 0.0453(12) 0.0539(13) -0.0270(10) 0.0093(10) -0.0216(10)
C42 0.0719(18) 0.0738(19) 0.0675(18) -0.0356(15) -0.0048(14) -0.0269(15)
C43 0.083(2) 0.0639(19) 0.0699(19) -0.0178(15) -0.0049(16) -0.0221(16)
C44 0.0418(12) 0.0497(14) 0.0599(15) -0.0053(12) 0.0158(10) -0.0149(11)
C45 0.0492(14) 0.0780(19) 0.0654(17) -0.0229(14) 0.0203(12) -0.0284(14)

_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 1.380(2) . ?
O1 C7 1.431(3) . ?
O2 C4 1.391(2) . ?
O2 C8 1.428(3) . ?
O3 C14 1.383(2) . ?
O3 H3 0.8400 . ?
O4 C11 1.373(2) . ?
O4 H4 0.8400 . ?
O5 C22 1.383(2) . ?
O5 C23 1.417(2) . ?
O6 C19 1.366(2) . ?
O6 C24 1.414(3) . ?
O7 C31 1.371(2) . ?
O7 H7 0.8400 . ?
O8 C28 1.386(2) . ?
O8 H8 0.8400 . ?
O9 C37 1.378(3) . ?
O9 H9 0.8400 . ?
O10 C34 1.379(2) . ?
O10 H10 0.8400 . ?
O11 C41 1.208(3) . ?
O12 C44 1.204(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.389(3) . ?
C2 C39 1.520(3) . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(3) . ?
C5 C6 1.389(3) . ?
C5 C9 1.518(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.392(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C16 1.519(3) . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.518(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.388(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.517(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.388(3) . ?
C26 C31 1.402(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C29 C30 1.395(3) . ?
C29 C32 1.517(3) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.517(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.388(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 C39 1.520(3) . ?
C37 C38 1.385(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.471(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.485(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.481(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.495(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C7 117.69(15) . . ?
C4 O2 C8 118.57(16) . . ?
C14 O3 H3 109.5 . . ?
C11 O4 H4 109.5 . . ?
C22 O5 C23 118.11(16) . . ?
C19 O6 C24 118.15(15) . . ?
C31 O7 H7 109.5 . . ?
C28 O8 H8 109.5 . . ?
C37 O9 H9 109.5 . . ?
C34 O10 H10 109.5 . . ?
O1 C1 C6 123.03(18) . . ?
O1 C1 C2 116.79(16) . . ?
C6 C1 C2 120.18(18) . . ?
C3 C2 C1 118.79(17) . . ?
C3 C2 C39 119.30(19) . . ?
C1 C2 C39 121.83(19) . . ?
C2 C3 C4 120.61(19) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.74(18) . . ?
C5 C4 O2 116.22(16) . . ?
C3 C4 O2 123.04(18) . . ?
C4 C5 C6 118.59(17) . . ?
C4 C5 C9 121.87(17) . . ?
C6 C5 C9 119.49(17) . . ?
C1 C6 C5 121.00(18) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C5 111.92(13) . . ?
C10 C9 H9A 109.2 . . ?
C5 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C5 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 117.43(17) . . ?
C15 C10 C9 119.97(16) . . ?
C11 C10 C9 122.58(17) . . ?
O4 C11 C12 116.98(16) . . ?
O4 C11 C10 122.48(17) . . ?
C12 C11 C10 120.52(17) . . ?
C11 C12 C13 122.02(17) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 117.56(17) . . ?
C12 C13 C16 119.69(16) . . ?
C14 C13 C16 122.75(17) . . ?
O3 C14 C15 116.90(16) . . ?
O3 C14 C13 122.65(17) . . ?
C15 C14 C13 120.43(17) . . ?
C14 C15 C10 121.98(17) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C17 C16 C13 112.88(14) . . ?
C17 C16 H16A 109.0 . . ?
C13 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C22 C17 C18 118.61(16) . . ?
C22 C17 C16 121.35(17) . . ?
C18 C17 C16 120.00(16) . . ?
C17 C18 C19 121.07(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
O6 C19 C18 123.44(16) . . ?
O6 C19 C20 116.49(16) . . ?
C18 C19 C20 120.07(17) . . ?
C21 C20 C19 118.67(17) . . ?
C21 C20 C25 121.07(17) . . ?
C19 C20 C25 120.17(17) . . ?
C20 C21 C22 121.02(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
O5 C22 C17 116.05(16) . . ?
O5 C22 C21 123.35(17) . . ?
C17 C22 C21 120.52(18) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 110.17(15) . . ?
C20 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C20 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C31 118.05(17) . . ?
C27 C26 C25 120.96(17) . . ?
C31 C26 C25 120.91(18) . . ?
C28 C27 C26 121.30(17) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
O8 C28 C27 120.51(17) . . ?
O8 C28 C29 118.32(17) . . ?
C27 C28 C29 121.17(18) . . ?
C28 C29 C30 117.34(18) . . ?
C28 C29 C32 121.30(18) . . ?
C30 C29 C32 121.36(17) . . ?
C31 C30 C29 122.06(17) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O7 C31 C30 123.30(17) . . ?
O7 C31 C26 116.64(17) . . ?
C30 C31 C26 120.06(18) . . ?
C29 C32 C33 113.20(14) . . ?
C29 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C29 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C38 C33 C34 117.90(17) . . ?
C38 C33 C32 119.94(17) . . ?
C34 C33 C32 122.15(18) . . ?
O10 C34 C35 117.49(17) . . ?
O10 C34 C33 122.58(16) . . ?
C35 C34 C33 119.93(19) . . ?
C34 C35 C36 121.83(19) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 118.12(17) . . ?
C37 C36 C39 121.52(19) . . ?
C35 C36 C39 120.31(19) . . ?
O9 C37 C38 117.56(19) . . ?
O9 C37 C36 122.71(17) . . ?
C38 C37 C36 119.67(19) . . ?
C37 C38 C33 122.51(19) . . ?
C37 C38 H38 118.7 . . ?
C33 C38 H38 118.7 . . ?
C36 C39 C2 111.48(15) . . ?
C36 C39 H39A 109.3 . . ?
C2 C39 H39A 109.3 . . ?
C36 C39 H39B 109.3 . . ?
C2 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 C40 121.3(2) . . ?
O11 C41 C42 120.8(2) . . ?
C40 C41 C42 117.9(2) . . ?
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 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 C43 120.7(3) . . ?
O12 C44 C45 121.0(3) . . ?
C43 C44 C45 118.3(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        67.42
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 938942'