# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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. 
# 
#  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 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
#
####################################################################### 

data_safin22
_database_code_depnum_ccdc_archive 'CCDC 831499'
#TrackingRef 'web_deposit_cif_file_0_DamirSafin_1334736142.UCL085_safin22.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 N O6'
_chemical_formula_sum            'C21 H25 N O6'
_chemical_formula_weight         387.42

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   5.06331(18)
_cell_length_b                   14.4980(5)
_cell_length_c                   26.2399(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1926.22(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      2.0893
_cell_measurement_theta_max      25.1923

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_min  0.83280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;
_refine_ls_abs_structure_Flack 0.2(14)
Flack parameter and su for merged friedel pairs (current
entry in cif file):
_refine_ls_abs_structure_Flack 3(2)
;


_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '132 images, \D\F 1.3\%'
_diffrn_detector_area_resol_mean 6.66
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12078
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2052
_reflns_number_gt                1872
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON
_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^)+(0.0832P)^2^+0.4415P] 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     SHELXL
_refine_ls_extinction_coef       0.061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(2)
_refine_ls_number_reflns         2052
_refine_ls_number_parameters     274
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.128
_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 1.4922(8) 0.4471(2) -0.05062(11) 0.0851(10) Uani 1 1 d . . .
H1 H 1.3868 0.4264 -0.0298 0.128 Uiso 1 1 calc R . .
C2 C 1.6329(8) 0.5157(2) -0.02907(14) 0.0564(9) Uani 1 1 d . . .
C3 C 1.8259(9) 0.5598(3) -0.05809(15) 0.0680(11) Uani 1 1 d . . .
H3 H 1.8554 0.5417 -0.0916 0.082 Uiso 1 1 calc R . .
C4 C 1.9718(9) 0.6296(3) -0.03726(16) 0.0657(11) Uani 1 1 d . . .
H4 H 2.0987 0.6592 -0.0569 0.079 Uiso 1 1 calc R . .
C5 C 1.9333(9) 0.6565(3) 0.01238(15) 0.0621(10) Uani 1 1 d . . .
H5 H 2.0346 0.7036 0.0264 0.075 Uiso 1 1 calc R . .
C6 C 1.7425(8) 0.6129(3) 0.04141(14) 0.0591(9) Uani 1 1 d . . .
H6 H 1.7145 0.6317 0.0749 0.071 Uiso 1 1 calc R . .
C7 C 1.5927(8) 0.5418(2) 0.02150(12) 0.0491(8) Uani 1 1 d . . .
C8 C 1.3992(8) 0.4964(2) 0.05361(12) 0.0517(8) Uani 1 1 d . . .
H8 H 1.3797 0.5164 0.0871 0.062 Uiso 1 1 calc R . .
N9 N 1.2554(6) 0.43055(19) 0.03797(10) 0.0520(7) Uani 1 1 d . . .
C10 C 1.0759(8) 0.3839(2) 0.07047(11) 0.0481(8) Uani 1 1 d . . .
C11 C 1.0690(8) 0.3942(2) 0.12364(12) 0.0472(8) Uani 1 1 d . . .
H11 H 1.1843 0.4352 0.1394 0.057 Uiso 1 1 calc R . .
C12 C 0.8929(7) 0.34437(19) 0.15261(11) 0.0406(7) Uani 1 1 d . . .
O13 O 0.8741(5) 0.34800(15) 0.20435(8) 0.0513(6) Uani 1 1 d . . .
C14 C 1.0818(8) 0.3917(2) 0.23151(12) 0.0483(8) Uani 1 1 d . . .
H14A H 1.0860 0.4571 0.2237 0.058 Uiso 1 1 calc R . .
H14B H 1.2505 0.3650 0.2221 0.058 Uiso 1 1 calc R . .
C15 C 1.0299(9) 0.3774(2) 0.28705(12) 0.0548(9) Uani 1 1 d . A .
H15A H 1.1508 0.4144 0.3072 0.066 Uiso 1 1 calc R . .
H15B H 0.8508 0.3959 0.2953 0.066 Uiso 1 1 calc R . .
O16 O 1.0656(6) 0.28288(16) 0.29815(8) 0.0568(7) Uani 1 1 d DU . .
C17 C 0.9885(12) 0.2565(5) 0.34788(17) 0.0676(16) Uani 0.886(10) 1 d PDU A 1
H17A H 1.0232 0.3071 0.3711 0.081 Uiso 0.886(10) 1 calc PR A 1
H17B H 1.0949 0.2044 0.3586 0.081 Uiso 0.886(10) 1 calc PR A 1
C18 C 0.7047(10) 0.2310(4) 0.35132(17) 0.0743(18) Uani 0.886(10) 1 d PDU A 1
H18A H 0.6545 0.2309 0.3870 0.089 Uiso 0.886(10) 1 calc PR A 1
H18B H 0.6022 0.2787 0.3346 0.089 Uiso 0.886(10) 1 calc PR A 1
C17B C 0.901(10) 0.270(2) 0.3415(14) 0.068(8) Uani 0.114(10) 1 d PDU A 2
H17C H 0.7299 0.2972 0.3344 0.081 Uiso 0.114(10) 1 calc PR A 2
H17D H 0.9773 0.3028 0.3700 0.081 Uiso 0.114(10) 1 calc PR A 2
C18B C 0.859(4) 0.172(2) 0.3570(10) 0.061(8) Uani 0.114(10) 1 d PDU A 2
H18C H 1.0096 0.1344 0.3480 0.073 Uiso 0.114(10) 1 calc PR A 2
H18D H 0.8293 0.1677 0.3935 0.073 Uiso 0.114(10) 1 calc PR A 2
O19 O 0.6323(7) 0.1443(2) 0.32989(11) 0.0849(10) Uani 1 1 d DU . .
C20 C 0.6045(9) 0.1469(3) 0.27600(15) 0.0661(10) Uani 1 1 d . A .
H20A H 0.7712 0.1323 0.2597 0.079 Uiso 1 1 calc R . .
H20B H 0.5496 0.2079 0.2651 0.079 Uiso 1 1 calc R . .
C21 C 0.4012(8) 0.0774(3) 0.26210(16) 0.0645(10) Uani 1 1 d . . .
H21A H 0.4410 0.0197 0.2792 0.077 Uiso 1 1 calc R A .
H21B H 0.2301 0.0984 0.2740 0.077 Uiso 1 1 calc R . .
O22 O 0.3885(6) 0.06198(15) 0.20914(10) 0.0654(7) Uani 1 1 d . A .
C23 C 0.2295(8) 0.1242(2) 0.18034(15) 0.0581(9) Uani 1 1 d . . .
H23A H 0.1608 0.1718 0.2027 0.070 Uiso 1 1 calc R A .
H23B H 0.0807 0.0911 0.1660 0.070 Uiso 1 1 calc R . .
C24 C 0.3837(8) 0.1681(2) 0.13842(13) 0.0528(8) Uani 1 1 d . A .
H24A H 0.4884 0.1221 0.1208 0.063 Uiso 1 1 calc R . .
H24B H 0.2652 0.1967 0.1140 0.063 Uiso 1 1 calc R . .
O25 O 0.5522(5) 0.23626(15) 0.16074(8) 0.0481(6) Uani 1 1 d . . .
C26 C 0.7165(7) 0.2833(2) 0.12896(11) 0.0415(7) Uani 1 1 d . A .
C27 C 0.7224(7) 0.2740(3) 0.07666(12) 0.0522(8) Uani 1 1 d . . .
H27 H 0.6053 0.2341 0.0606 0.063 Uiso 1 1 calc R A .
C28 C 0.9012(8) 0.3237(2) 0.04821(12) 0.0529(8) Uani 1 1 d . A .
H28 H 0.9038 0.3162 0.0130 0.063 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 0.110(3) 0.0864(19) 0.0588(15) -0.0151(15) 0.0234(17) -0.029(2)
C2 0.060(2) 0.0499(17) 0.0593(19) 0.0018(15) 0.0063(19) -0.0039(18)
C3 0.083(3) 0.064(2) 0.058(2) 0.0062(18) 0.023(2) 0.004(2)
C4 0.056(2) 0.060(2) 0.082(3) 0.022(2) 0.016(2) 0.000(2)
C5 0.050(2) 0.061(2) 0.075(2) 0.0080(18) 0.000(2) -0.008(2)
C6 0.056(2) 0.0613(19) 0.060(2) -0.0008(17) 0.0011(19) -0.0020(19)
C7 0.048(2) 0.0497(16) 0.0499(17) 0.0076(14) 0.0043(16) 0.0071(17)
C8 0.055(2) 0.0566(18) 0.0439(16) -0.0003(15) 0.0057(16) 0.0048(19)
N9 0.0505(17) 0.0564(15) 0.0492(15) 0.0031(13) 0.0082(14) 0.0002(15)
C10 0.0483(19) 0.0507(17) 0.0452(16) 0.0080(14) 0.0059(16) 0.0076(17)
C11 0.0483(19) 0.0466(15) 0.0467(16) 0.0015(13) -0.0016(16) -0.0045(17)
C12 0.0417(17) 0.0428(14) 0.0375(14) 0.0009(12) -0.0006(14) 0.0029(15)
O13 0.0530(15) 0.0600(12) 0.0408(11) 0.0001(10) -0.0019(11) -0.0186(12)
C14 0.0500(19) 0.0461(15) 0.0489(16) -0.0036(13) -0.0047(16) -0.0104(16)
C15 0.061(2) 0.0546(18) 0.0488(17) -0.0092(15) -0.0088(17) 0.0005(18)
O16 0.0582(16) 0.0616(13) 0.0507(12) 0.0093(10) 0.0013(12) 0.0042(13)
C17 0.063(3) 0.098(4) 0.042(2) 0.015(2) -0.010(2) -0.003(3)
C18 0.061(3) 0.112(4) 0.050(2) 0.008(3) 0.006(2) -0.013(3)
C17B 0.076(12) 0.075(10) 0.053(11) 0.001(9) -0.003(9) 0.000(9)
C18B 0.023(13) 0.097(17) 0.064(18) 0.041(15) 0.004(10) 0.022(12)
O19 0.087(2) 0.103(2) 0.0651(16) 0.0216(16) -0.0141(17) -0.023(2)
C20 0.056(2) 0.071(2) 0.071(2) 0.0096(19) 0.005(2) 0.001(2)
C21 0.049(2) 0.060(2) 0.084(3) 0.0091(19) 0.004(2) 0.0039(19)
O22 0.0713(19) 0.0461(12) 0.0788(17) -0.0013(12) -0.0022(16) 0.0007(14)
C23 0.043(2) 0.0549(19) 0.077(2) -0.0036(17) -0.0049(19) -0.0114(17)
C24 0.048(2) 0.0527(17) 0.0579(18) -0.0088(15) -0.0030(17) -0.0080(17)
O25 0.0466(13) 0.0528(11) 0.0449(11) -0.0035(10) 0.0008(10) -0.0144(11)
C26 0.0367(16) 0.0435(15) 0.0444(15) 0.0009(13) -0.0001(14) 0.0022(15)
C27 0.046(2) 0.0627(19) 0.0475(17) -0.0076(15) -0.0016(15) -0.0083(18)
C28 0.053(2) 0.068(2) 0.0376(14) -0.0058(15) 0.0038(16) -0.0003(19)

_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 C2 1.348(4) . ?
O1 H1 0.8200 . ?
C2 C3 1.394(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.450(5) . ?
C8 N9 1.269(4) . ?
C8 H8 0.9300 . ?
N9 C10 1.418(4) . ?
C10 C28 1.373(5) . ?
C10 C11 1.404(4) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 O13 1.362(3) . ?
C12 C26 1.403(4) . ?
O13 C14 1.420(4) . ?
C14 C15 1.495(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O16 1.413(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O16 C17 1.415(5) . ?
O16 C17B 1.424(11) . ?
C17 C18 1.486(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O19 1.425(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17B C18B 1.488(12) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B O19 1.408(12) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
O19 C20 1.421(5) . ?
C20 C21 1.485(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O22 1.409(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O22 C23 1.426(4) . ?
C23 C24 1.491(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O25 1.431(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O25 C26 1.361(4) . ?
C26 C27 1.379(4) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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 O1 H1 109.5 . . ?
O1 C2 C3 118.7(3) . . ?
O1 C2 C7 121.5(3) . . ?
C3 C2 C7 119.8(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 119.3(3) . . ?
C2 C7 C8 121.9(3) . . ?
N9 C8 C7 122.8(3) . . ?
N9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 N9 C10 122.2(3) . . ?
C28 C10 C11 118.3(3) . . ?
C28 C10 N9 117.4(3) . . ?
C11 C10 N9 124.2(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O13 C12 C11 125.1(3) . . ?
O13 C12 C26 114.9(3) . . ?
C11 C12 C26 120.0(3) . . ?
C12 O13 C14 117.7(3) . . ?
O13 C14 C15 107.3(3) . . ?
O13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
O16 C15 C14 108.3(3) . . ?
O16 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
O16 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 O16 C17 114.7(4) . . ?
C15 O16 C17B 102.7(13) . . ?
O16 C17 C18 113.0(4) . . ?
O16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
O16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O19 C18 C17 116.4(5) . . ?
O19 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
O19 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
O16 C17B C18B 116(2) . . ?
O16 C17B H17C 108.4 . . ?
C18B C17B H17C 108.4 . . ?
O16 C17B H17D 108.4 . . ?
C18B C17B H17D 108.4 . . ?
H17C C17B H17D 107.5 . . ?
O19 C18B C17B 104(3) . . ?
O19 C18B H18C 110.9 . . ?
C17B C18B H18C 110.9 . . ?
O19 C18B H18D 110.9 . . ?
C17B C18B H18D 110.9 . . ?
H18C C18B H18D 108.9 . . ?
C18B O19 C20 125.2(12) . . ?
C18B O19 C18 48.5(13) . . ?
C20 O19 C18 113.2(3) . . ?
O19 C20 C21 107.2(3) . . ?
O19 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O19 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
O22 C21 C20 112.4(3) . . ?
O22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
O22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 O22 C23 116.6(3) . . ?
O22 C23 C24 111.4(3) . . ?
O22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O25 C24 C23 107.8(3) . . ?
O25 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O25 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 O25 C24 117.4(2) . . ?
O25 C26 C27 125.0(3) . . ?
O25 C26 C12 115.8(2) . . ?
C27 C26 C12 119.2(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C10 C28 C27 121.7(3) . . ?
C10 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?

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 C2 C3 C4 -180.0(4) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C2 -1.4(6) . . . . ?
C5 C6 C7 C8 178.5(4) . . . . ?
O1 C2 C7 C6 -179.8(4) . . . . ?
C3 C2 C7 C6 1.5(6) . . . . ?
O1 C2 C7 C8 0.4(6) . . . . ?
C3 C2 C7 C8 -178.4(3) . . . . ?
C6 C7 C8 N9 -179.8(4) . . . . ?
C2 C7 C8 N9 0.1(5) . . . . ?
C7 C8 N9 C10 176.9(3) . . . . ?
C8 N9 C10 C28 170.2(3) . . . . ?
C8 N9 C10 C11 -10.9(5) . . . . ?
C28 C10 C11 C12 0.7(5) . . . . ?
N9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 O13 178.6(3) . . . . ?
C10 C11 C12 C26 -0.7(5) . . . . ?
C11 C12 O13 C14 -13.1(5) . . . . ?
C26 C12 O13 C14 166.3(3) . . . . ?
C12 O13 C14 C15 -173.8(3) . . . . ?
O13 C14 C15 O16 68.8(4) . . . . ?
C14 C15 O16 C17 -171.8(4) . . . . ?
C14 C15 O16 C17B -154(2) . . . . ?
C15 O16 C17 C18 87.8(6) . . . . ?
C17B O16 C17 C18 30(5) . . . . ?
O16 C17 C18 O19 74.0(7) . . . . ?
C15 O16 C17B C18B 170(3) . . . . ?
C17 O16 C17B C18B -63(3) . . . . ?
O16 C17B C18B O19 -90(4) . . . . ?
C17B C18B O19 C20 57(2) . . . . ?
C17B C18B O19 C18 -34.0(9) . . . . ?
C17 C18 O19 C18B 37.5(16) . . . . ?
C17 C18 O19 C20 -79.7(5) . . . . ?
C18B O19 C20 C21 155.8(16) . . . . ?
C18 O19 C20 C21 -149.5(4) . . . . ?
O19 C20 C21 O22 -169.6(3) . . . . ?
C20 C21 O22 C23 -84.5(4) . . . . ?
C21 O22 C23 C24 124.5(3) . . . . ?
O22 C23 C24 O25 -75.1(4) . . . . ?
C23 C24 O25 C26 178.3(3) . . . . ?
C24 O25 C26 C27 3.8(5) . . . . ?
C24 O25 C26 C12 -175.3(3) . . . . ?
O13 C12 C26 O25 -0.1(4) . . . . ?
C11 C12 C26 O25 179.2(3) . . . . ?
O13 C12 C26 C27 -179.3(3) . . . . ?
C11 C12 C26 C27 0.1(5) . . . . ?
O25 C26 C27 C28 -178.5(3) . . . . ?
C12 C26 C27 C28 0.5(5) . . . . ?
C11 C10 C28 C27 -0.1(5) . . . . ?
N9 C10 C28 C27 178.9(3) . . . . ?
C26 C27 C28 C10 -0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.076