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


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  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_ligt-1
_database_code_depnum_ccdc_archive 'CCDC 923253'
#TrackingRef 'web_deposit_cif_file_0_WeinaLi_1359862481.4f.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 N3 O3'
_chemical_formula_sum            'C27 H41 N3 O3'
_chemical_formula_weight         455.63
_chemical_absolute_configuration syn
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'
N N 0.0061 0.0033 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   11.2993(15)
_cell_length_b                   7.8614(11)
_cell_length_c                   14.373(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.716(10)
_cell_angle_gamma                90.00
_cell_volume                     1272.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    50
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      18.39
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.077
_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      295(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3387
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2927
_reflns_number_gt                2399
_reflns_threshold_expression     I>2sigma(I)
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_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^)+(0.0010P)^2^+0.5000P] 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         2927
_refine_ls_number_parameters     302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.65224(15) 0.3203(3) 0.36230(11) 0.0630(5) Uani 1 1 d . . .
H1 H 0.6487 0.2379 0.3272 0.094 Uiso 1 1 calc R . .
O2 O 0.48740(14) 0.4484(3) 0.92216(10) 0.0611(5) Uani 1 1 d . . .
O3 O 0.39026(15) 0.5880(3) 0.80343(11) 0.0662(5) Uani 1 1 d . . .
N1 N 0.8008(3) 0.6451(6) -0.19068(19) 0.1464(16) Uani 1 1 d . . .
N2 N 0.8325(2) 0.5877(4) -0.12169(16) 0.0881(9) Uani 1 1 d . . .
N3 N 0.8760(2) 0.5241(5) -0.05132(15) 0.0955(10) Uani 1 1 d . . .
C1 C 0.7921(2) 0.5143(5) 0.02569(16) 0.0792(10) Uani 1 1 d . . .
H1A H 0.7103 0.5054 -0.0024 0.095 Uiso 1 1 calc R . .
C2 C 0.8232(2) 0.3551(4) 0.08124(18) 0.0747(9) Uani 1 1 d . . .
H2A H 0.8276 0.2596 0.0389 0.090 Uiso 1 1 calc R . .
H2B H 0.7610 0.3314 0.1221 0.090 Uiso 1 1 calc R . .
C3 C 0.9409(2) 0.3734(4) 0.13932(17) 0.0610(7) Uani 1 1 d . . .
H3A H 1.0037 0.3846 0.0976 0.073 Uiso 1 1 calc R . .
H3B H 0.9559 0.2703 0.1754 0.073 Uiso 1 1 calc R . .
C4 C 0.94686(19) 0.5261(4) 0.20641(16) 0.0527(6) Uani 1 1 d . . .
C5 C 0.9206(2) 0.6889(4) 0.14827(18) 0.0616(7) Uani 1 1 d . . .
H5 H 0.9850 0.7018 0.1071 0.074 Uiso 1 1 calc R . .
C6 C 0.8041(3) 0.6737(4) 0.08497(19) 0.0743(9) Uani 1 1 d . . .
H6A H 0.7380 0.6779 0.1240 0.089 Uiso 1 1 calc R . .
H6B H 0.7975 0.7718 0.0439 0.089 Uiso 1 1 calc R . .
C7 C 0.9213(3) 0.8488(4) 0.20953(19) 0.0761(9) Uani 1 1 d . . .
H7A H 0.8973 0.9460 0.1709 0.091 Uiso 1 1 calc R . .
H7B H 1.0015 0.8694 0.2367 0.091 Uiso 1 1 calc R . .
C8 C 0.8374(3) 0.8320(4) 0.28838(19) 0.0684(8) Uani 1 1 d . . .
H8A H 0.8487 0.9291 0.3298 0.082 Uiso 1 1 calc R . .
H8B H 0.7559 0.8343 0.2613 0.082 Uiso 1 1 calc R . .
C9 C 0.8574(2) 0.6694(3) 0.34521(16) 0.0501(6) Uani 1 1 d . . .
H9 H 0.9353 0.6760 0.3803 0.060 Uiso 1 1 calc R . .
C10 C 0.85503(19) 0.5120(3) 0.28171(14) 0.0469(6) Uani 1 1 d . . .
H10 H 0.7765 0.5113 0.2473 0.056 Uiso 1 1 calc R . .
C11 C 0.8636(2) 0.3456(3) 0.33775(16) 0.0535(7) Uani 1 1 d . . .
H11A H 0.9420 0.3378 0.3706 0.064 Uiso 1 1 calc R . .
H11B H 0.8546 0.2504 0.2948 0.064 Uiso 1 1 calc R . .
C12 C 0.7690(2) 0.3311(3) 0.40931(15) 0.0503(6) Uani 1 1 d . . .
H12 H 0.7845 0.2283 0.4469 0.060 Uiso 1 1 calc R . .
C13 C 0.77329(17) 0.4867(3) 0.47444(13) 0.0441(5) Uani 1 1 d . . .
C14 C 0.7626(2) 0.6485(3) 0.41423(15) 0.0473(6) Uani 1 1 d . . .
H14 H 0.6866 0.6396 0.3765 0.057 Uiso 1 1 calc R . .
C15 C 0.7474(2) 0.7922(3) 0.48468(17) 0.0571(7) Uani 1 1 d . . .
H15A H 0.7045 0.8874 0.4552 0.068 Uiso 1 1 calc R . .
H15B H 0.8238 0.8317 0.5121 0.068 Uiso 1 1 calc R . .
C16 C 0.6757(2) 0.7087(3) 0.55865(16) 0.0542(7) Uani 1 1 d . . .
H16A H 0.5969 0.7584 0.5570 0.065 Uiso 1 1 calc R . .
H16B H 0.7150 0.7259 0.6205 0.065 Uiso 1 1 calc R . .
C17 C 0.66686(19) 0.5148(3) 0.53580(14) 0.0473(6) Uani 1 1 d . . .
H17 H 0.5939 0.4981 0.4951 0.057 Uiso 1 1 calc R . .
C18 C 0.6562(2) 0.4037(4) 0.62311(15) 0.0518(6) Uani 1 1 d . . .
H18 H 0.7294 0.4186 0.6639 0.062 Uiso 1 1 calc R . .
C19 C 0.6428(3) 0.2136(4) 0.60176(18) 0.0674(8) Uani 1 1 d . . .
H19A H 0.5764 0.1962 0.5567 0.101 Uiso 1 1 calc R . .
H19B H 0.6299 0.1532 0.6581 0.101 Uiso 1 1 calc R . .
H19C H 0.7138 0.1721 0.5771 0.101 Uiso 1 1 calc R . .
C20 C 0.5532(2) 0.4691(4) 0.67599(15) 0.0613(7) Uani 1 1 d . . .
H20A H 0.5619 0.5910 0.6842 0.074 Uiso 1 1 calc R . .
H20B H 0.4796 0.4491 0.6380 0.074 Uiso 1 1 calc R . .
C21 C 0.5436(2) 0.3877(4) 0.77177(16) 0.0625(8) Uani 1 1 d . . .
H21A H 0.5126 0.2732 0.7634 0.075 Uiso 1 1 calc R . .
H21B H 0.6222 0.3797 0.8041 0.075 Uiso 1 1 calc R . .
C22 C 0.4651(2) 0.4866(4) 0.83030(15) 0.0528(6) Uani 1 1 d . . .
C23 C 0.4185(2) 0.5446(4) 0.98475(16) 0.0665(8) Uani 1 1 d . . .
H23A H 0.3343 0.5263 0.9691 0.080 Uiso 1 1 calc R . .
H23B H 0.4349 0.6652 0.9795 0.080 Uiso 1 1 calc R . .
C24 C 0.4522(3) 0.4858(4) 1.07980(18) 0.0809(9) Uani 1 1 d . . .
C25 C 0.4793(4) 0.4439(5) 1.1564(2) 0.1220(15) Uani 1 1 d . . .
H25 H 0.5008 0.4104 1.2175 0.146 Uiso 1 1 calc R . .
C26 C 1.0763(2) 0.5340(5) 0.25232(18) 0.0737(9) Uani 1 1 d . . .
H26A H 1.0837 0.6274 0.2954 0.111 Uiso 1 1 calc R . .
H26B H 1.1302 0.5496 0.2048 0.111 Uiso 1 1 calc R . .
H26C H 1.0947 0.4296 0.2851 0.111 Uiso 1 1 calc R . .
C27 C 0.89122(19) 0.4811(4) 0.53819(15) 0.0588(7) Uani 1 1 d . . .
H27A H 0.9569 0.5014 0.5013 0.088 Uiso 1 1 calc R . .
H27B H 0.8999 0.3714 0.5672 0.088 Uiso 1 1 calc R . .
H27C H 0.8897 0.5672 0.5855 0.088 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 0.0685(10) 0.0617(12) 0.0578(9) -0.0150(9) 0.0000(8) -0.0179(10)
O2 0.0676(9) 0.0643(12) 0.0512(8) 0.0050(9) 0.0046(7) 0.0105(10)
O3 0.0713(10) 0.0661(12) 0.0606(10) 0.0067(10) 0.0013(8) 0.0126(11)
N1 0.157(3) 0.202(4) 0.0735(16) 0.034(2) -0.0296(18) -0.094(3)
N2 0.1005(17) 0.107(2) 0.0565(12) -0.0091(15) 0.0021(13) -0.0429(18)
N3 0.0911(15) 0.139(3) 0.0585(12) 0.0121(19) 0.0167(12) 0.004(2)
C1 0.0600(14) 0.125(3) 0.0528(13) 0.000(2) 0.0039(11) -0.008(2)
C2 0.0743(16) 0.091(2) 0.0601(15) -0.0149(17) 0.0136(13) -0.0264(18)
C3 0.0637(14) 0.0586(18) 0.0622(14) -0.0009(14) 0.0151(12) -0.0019(14)
C4 0.0501(11) 0.0504(15) 0.0577(12) -0.0015(13) 0.0048(10) -0.0035(12)
C5 0.0671(15) 0.0549(17) 0.0646(14) 0.0062(14) 0.0156(13) -0.0066(15)
C6 0.0732(17) 0.089(2) 0.0610(15) 0.0238(17) 0.0078(13) 0.0160(18)
C7 0.099(2) 0.0506(17) 0.0811(18) 0.0087(16) 0.0239(16) -0.0084(17)
C8 0.0927(19) 0.0422(15) 0.0722(16) 0.0034(14) 0.0189(14) 0.0023(16)
C9 0.0540(13) 0.0386(13) 0.0570(13) -0.0016(12) 0.0000(11) -0.0020(12)
C10 0.0472(11) 0.0426(13) 0.0505(11) 0.0006(12) 0.0008(9) 0.0025(12)
C11 0.0660(15) 0.0397(14) 0.0552(13) -0.0014(12) 0.0068(11) 0.0059(13)
C12 0.0641(14) 0.0384(13) 0.0480(12) 0.0003(12) 0.0018(11) 0.0027(13)
C13 0.0459(10) 0.0410(13) 0.0441(10) -0.0008(12) -0.0042(9) 0.0021(11)
C14 0.0506(12) 0.0396(13) 0.0502(12) -0.0025(12) -0.0042(10) 0.0015(11)
C15 0.0653(15) 0.0429(15) 0.0623(14) -0.0038(13) 0.0014(12) 0.0025(13)
C16 0.0613(14) 0.0490(15) 0.0513(12) -0.0040(13) -0.0006(11) 0.0070(13)
C17 0.0474(11) 0.0478(14) 0.0453(10) -0.0033(12) -0.0052(9) 0.0035(12)
C18 0.0531(12) 0.0537(15) 0.0473(11) -0.0019(12) -0.0041(10) 0.0016(13)
C19 0.0870(19) 0.0525(16) 0.0630(15) 0.0067(15) 0.0087(14) -0.0036(16)
C20 0.0652(14) 0.0672(19) 0.0512(12) 0.0050(14) 0.0033(11) 0.0098(15)
C21 0.0686(15) 0.0627(18) 0.0568(13) 0.0097(15) 0.0083(12) 0.0063(15)
C22 0.0539(12) 0.0502(15) 0.0537(12) 0.0039(13) 0.0010(10) -0.0058(13)
C23 0.0787(16) 0.0583(19) 0.0634(14) -0.0024(15) 0.0112(13) 0.0085(16)
C24 0.123(2) 0.0607(19) 0.0619(15) 0.0006(16) 0.0228(15) 0.020(2)
C25 0.224(4) 0.081(3) 0.0646(18) 0.0069(19) 0.033(2) 0.048(3)
C26 0.0496(13) 0.092(2) 0.0794(16) -0.0078(19) 0.0047(12) 0.0019(17)
C27 0.0512(12) 0.0655(18) 0.0573(12) 0.0020(15) -0.0097(10) 0.0067(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 C12 1.435(3) . ?
O1 H1 0.8200 . ?
O2 C22 1.357(3) . ?
O2 C23 1.450(3) . ?
O3 C22 1.202(3) . ?
N1 N2 1.121(4) . ?
N2 N3 1.197(3) . ?
N3 C1 1.517(3) . ?
C1 C2 1.511(5) . ?
C1 C6 1.515(5) . ?
C1 H1A 0.9800 . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.538(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.544(4) . ?
C4 C26 1.555(3) . ?
C4 C10 1.564(3) . ?
C5 C7 1.534(4) . ?
C5 C6 1.542(4) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.542(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.527(3) . ?
C9 C10 1.537(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.536(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.547(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.538(3) . ?
C12 H12 0.9800 . ?
C13 C14 1.538(3) . ?
C13 C27 1.555(3) . ?
C13 C17 1.564(3) . ?
C14 C15 1.536(3) . ?
C14 H14 0.9800 . ?
C15 C16 1.536(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.560(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.542(3) . ?
C17 H17 0.9800 . ?
C18 C20 1.530(3) . ?
C18 C19 1.531(4) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.530(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.491(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.463(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.166(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C12 O1 H1 109.5 . . ?
C22 O2 C23 114.91(19) . . ?
N1 N2 N3 174.1(4) . . ?
N2 N3 C1 113.6(3) . . ?
C2 C1 C6 112.5(2) . . ?
C2 C1 N3 107.2(3) . . ?
C6 C1 N3 109.7(3) . . ?
C2 C1 H1A 109.2 . . ?
C6 C1 H1A 109.2 . . ?
N3 C1 H1A 109.2 . . ?
C1 C2 C3 111.5(3) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 114.2(2) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 108.13(19) . . ?
C3 C4 C26 106.7(2) . . ?
C5 C4 C26 109.2(2) . . ?
C3 C4 C10 112.4(2) . . ?
C5 C4 C10 108.9(2) . . ?
C26 C4 C10 111.31(18) . . ?
C7 C5 C6 111.5(3) . . ?
C7 C5 C4 112.1(2) . . ?
C6 C5 C4 111.8(2) . . ?
C7 C5 H5 107.0 . . ?
C6 C5 H5 107.0 . . ?
C4 C5 H5 107.0 . . ?
C1 C6 C5 115.3(3) . . ?
C1 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C1 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C5 C7 C8 112.1(2) . . ?
C5 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 113.1(2) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C14 110.9(2) . . ?
C8 C9 C10 111.26(19) . . ?
C14 C9 C10 108.69(19) . . ?
C8 C9 H9 108.6 . . ?
C14 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
C11 C10 C9 112.18(17) . . ?
C11 C10 C4 114.0(2) . . ?
C9 C10 C4 112.0(2) . . ?
C11 C10 H10 106.0 . . ?
C9 C10 H10 106.0 . . ?
C4 C10 H10 106.0 . . ?
C10 C11 C12 113.2(2) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
O1 C12 C13 108.36(18) . . ?
O1 C12 C11 110.51(18) . . ?
C13 C12 C11 110.9(2) . . ?
O1 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C11 C12 H12 109.0 . . ?
C14 C13 C12 108.55(16) . . ?
C14 C13 C27 112.2(2) . . ?
C12 C13 C27 108.59(19) . . ?
C14 C13 C17 99.90(18) . . ?
C12 C13 C17 117.93(19) . . ?
C27 C13 C17 109.46(16) . . ?
C9 C14 C15 118.1(2) . . ?
C9 C14 C13 115.34(19) . . ?
C15 C14 C13 104.19(18) . . ?
C9 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C13 C14 H14 106.1 . . ?
C14 C15 C16 103.7(2) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 107.4(2) . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 C16 112.95(18) . . ?
C18 C17 C13 119.58(19) . . ?
C16 C17 C13 102.6(2) . . ?
C18 C17 H17 107.0 . . ?
C16 C17 H17 107.0 . . ?
C13 C17 H17 107.0 . . ?
C20 C18 C19 111.1(2) . . ?
C20 C18 C17 109.1(2) . . ?
C19 C18 C17 113.8(2) . . ?
C20 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 114.8(2) . . ?
C21 C20 H20A 108.6 . . ?
C18 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 112.3(2) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
O3 C22 O2 121.9(2) . . ?
O3 C22 C21 126.9(2) . . ?
O2 C22 C21 111.2(2) . . ?
O2 C23 C24 107.6(2) . . ?
O2 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O2 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 178.0(4) . . ?
C24 C25 H25 180.0 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
O1 H1 O3 0.82 2.23 3.009(2) 158.7 2_646
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036