# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 207/466 

data_s744
#------------------------------------------------------------------------------
_audit_creation_date                  '1999-06-15'
_audit_creation_method                'by teXsan v1.7'
_audit_update_record                   
;
?
;
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'

_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_exptl_prep
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_exptl_refinement
;
H atoms were included in constrained positions, except for H2,
which was found by difference Fourier techniques, and refined 
isotropically. Atoms of the C6H13 group showed high thermal motion
especially towards the end of the chain.

 Hydrogen bonds with  H..A < r(A) + 2.000 Angstroms  and  <DHA > 110 deg.

 D-H           d(D-H)   d(H..A)   <DHA    d(D..A)   A

 O2-H2          0.895    1.819   169.21    2.704    O1 [ -x+2, -y+1, -z ]


;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES

Molecular Structure Corporation. (1995). teXsan. 
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.

North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).
Acta Cryst. A24, 351-359.

Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.

Sheldrick, G.M. (1985). In: "Crystallographic 
Computing 3" (Eds G.M. Sheldrick, C. Kruger and 
R. Goddard) Oxford University Press, pp. 175-189. 
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C27 H37 N O3' 
_chemical_formula_weight          423.58 
 
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' 
 'N'  'N'   0.0311   0.0180 
 '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                 triclinic
_symmetry_space_group_name_H-M        'P -1       '
_symmetry_Int_Tables_number            2
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '   -x,   -y,   -z'
_cell_length_a                    11.0048(15) 
_cell_length_b                    12.0970(18) 
_cell_length_c                    10.7206(16) 
_cell_angle_alpha                 103.229(13) 
_cell_angle_beta                  94.072(14) 
_cell_angle_gamma                 113.705(11) 
_cell_volume                      1250.6(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature          296.2
_cell_measurement_reflns_used          19
_cell_measurement_theta_min            14.5
_cell_measurement_theta_max            17.0
 
_exptl_crystal_description            'block'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.50
_exptl_crystal_size_mid                0.37
_exptl_crystal_size_min                0.35
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.125 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              460 
_exptl_absorpt_coefficient_mu     0.566 
_exptl_absorpt_correction_type         
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_correction_T_max        1.000
_exptl_absorpt_correction_T_min        0.866
_exptl_special_details
;
The scan width was (1.47+0.30tan\q)\% with an \w
scan speed of 32\% per minute 
(up to 4 scans to achieve I/\s(I) > 10).
Stationary background counts were recorded at each end of the
scan, and the scan time:background time ratio was 2:1.
;
 
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature            296.2
_diffrn_radiation_wavelength           1.5418
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_source              'Rigaku rotating anode'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'scintillation counter'
_diffrn_measurement_device            'Rigaku AFC5R'
_diffrn_measurement_method            \w-2\q

_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             1.37
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
     -1       4      0
     -3       0     -1
     -3       2     -2
_diffrn_reflns_number             5244 
_diffrn_reflns_av_R_equivalents   0.0154 
_diffrn_reflns_av_sigmaI/netI     0.0380 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          4.16 
_diffrn_reflns_theta_max          78.20 
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11            0.00615
_diffrn_orient_matrix_UB_12            0.02456
_diffrn_orient_matrix_UB_13           -0.08310
_diffrn_orient_matrix_UB_21           -0.02719
_diffrn_orient_matrix_UB_22           -0.08950
_diffrn_orient_matrix_UB_23           -0.04998
_diffrn_orient_matrix_UB_31           -0.09702
_diffrn_orient_matrix_UB_32           -0.01553
_diffrn_orient_matrix_UB_33           -0.00981
_reflns_number_total              4966 
_reflns_number_gt                 2850 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection            'MSC/AFC Diffractometer Control'
_computing_cell_refinement            'MSC/AFC Diffractometer Control'
_computing_data_reduction             'teXsan (MSC, 1995)'
_computing_structure_solution          
;
SHELXS86 (Sheldrick, 1985)
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_publication_material       'teXsan (MSC, 1995)'
 
_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 w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.3595P] 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          4966 
_refine_ls_number_parameters      290 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1272 
_refine_ls_R_factor_gt            0.0728 
_refine_ls_wR_factor_ref          0.2382 
_refine_ls_wR_factor_gt           0.2005 
_refine_ls_goodness_of_fit_ref    1.048 
_refine_ls_restrained_S_all       1.048 
_refine_ls_shift/su_max           0.003 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
O1 O 0.95466(19) 0.40163(18) 0.1320(2) 0.0765(6) Uani 1 d . . . 
O2 O 0.7926(2) 0.4128(2) -0.2215(2) 0.0925(8) Uani 1 d . . . 
H2 H 0.872(4) 0.479(4) -0.185(4) 0.103(12) Uiso 1 d . . . 
O3 O 0.7772(3) 0.3425(2) 0.3361(2) 0.0931(7) Uani 1 d . . . 
N1 N 0.8341(2) 0.1931(2) 0.0986(2) 0.0675(6) Uani 1 d . . . 
C1 C 0.7183(3) 0.3256(2) 0.0717(3) 0.0567(6) Uani 1 d . . . 
C2 C 0.6885(3) 0.3288(2) -0.0534(3) 0.0593(7) Uani 1 d . . . 
C3 C 0.5706(3) 0.3426(3) -0.0930(3) 0.0726(8) Uani 1 d . . . 
H3 H 0.5494 0.3427 -0.1785 0.087 Uiso 1 calc R . . 
C4 C 0.4894(3) 0.3554(3) -0.0088(4) 0.0787(9) Uani 1 d . . . 
H4 H 0.4113 0.3616 -0.0379 0.094 Uiso 1 calc R . . 
C5 C 0.5194(3) 0.3598(2) 0.1209(4) 0.0724(8) Uani 1 d . . . 
C6 C 0.4362(4) 0.3799(3) 0.2097(5) 0.0980(12) Uani 1 d . . . 
H6 H 0.3603 0.3898 0.1814 0.118 Uiso 1 calc R . . 
C7 C 0.4665(5) 0.3846(4) 0.3341(6) 0.1169(16) Uani 1 d . . . 
H7 H 0.4103 0.3972 0.3910 0.140 Uiso 1 calc R . . 
C8 C 0.5790(5) 0.3714(3) 0.3818(4) 0.1015(13) Uani 1 d . . . 
H8 H 0.5976 0.3753 0.4691 0.122 Uiso 1 calc R . . 
C9 C 0.6632(4) 0.3526(3) 0.2981(3) 0.0786(9) Uani 1 d . . . 
C10 C 0.6352(3) 0.3443(2) 0.1639(3) 0.0632(7) Uani 1 d . . . 
C11 C 0.8456(3) 0.3094(2) 0.1065(3) 0.0596(7) Uani 1 d . . . 
C12 C 0.7024(3) 0.0820(3) 0.0704(4) 0.0833(10) Uani 1 d . . . 
H12 H 0.6327 0.1095 0.0499 0.100 Uiso 1 calc R . . 
C13 C 0.6739(5) 0.0330(4) 0.1876(5) 0.1285(17) Uani 1 d . . . 
H13A H 0.7383 0.0021 0.2084 0.193 Uiso 1 calc R . . 
H13B H 0.5845 -0.0340 0.1684 0.193 Uiso 1 calc R . . 
H13C H 0.6809 0.0998 0.2604 0.193 Uiso 1 calc R . . 
C14 C 0.6904(4) -0.0208(3) -0.0477(5) 0.1119(14) Uani 1 d . . . 
H14A H 0.7131 0.0138 -0.1194 0.168 Uiso 1 calc R . . 
H14B H 0.5994 -0.0855 -0.0705 0.168 Uiso 1 calc R . . 
H14C H 0.7510 -0.0561 -0.0279 0.168 Uiso 1 calc R . . 
C15 C 0.9568(4) 0.1731(4) 0.1218(4) 0.0919(11) Uani 1 d . . . 
H15 H 0.9258 0.0830 0.1125 0.110 Uiso 1 calc R . . 
C16 C 1.0358(4) 0.2409(5) 0.2591(5) 0.1271(17) Uani 1 d . . . 
H16A H 1.0724 0.3301 0.2715 0.191 Uiso 1 calc R . . 
H16B H 1.1080 0.2172 0.2726 0.191 Uiso 1 calc R . . 
H16C H 0.9770 0.2185 0.3202 0.191 Uiso 1 calc R . . 
C17 C 1.0429(4) 0.2019(5) 0.0184(5) 0.1214(15) Uani 1 d . . . 
H17A H 0.9891 0.1534 -0.0664 0.182 Uiso 1 calc R . . 
H17B H 1.1171 0.1807 0.0318 0.182 Uiso 1 calc R . . 
H17C H 1.0770 0.2899 0.0245 0.182 Uiso 1 calc R . . 
C18 C 0.7764(3) 0.3194(3) -0.1538(3) 0.0708(8) Uani 1 d . . . 
H18 H 0.8653 0.3353 -0.1094 0.085 Uiso 1 calc R . . 
C19 C 0.7174(3) 0.1948(3) -0.2503(3) 0.0818(9) Uani 1 d . . . 
C20 C 0.6735(4) 0.0942(4) -0.3241(4) 0.1073(13) Uani 1 d . . . 
C21 C 0.6286(6) -0.0308(5) -0.4153(6) 0.159(2) Uani 1 d . . . 
H21A H 0.5642 -0.0401 -0.4881 0.191 Uiso 1 calc R . . 
H21B H 0.5822 -0.0937 -0.3718 0.191 Uiso 1 calc R . . 
C22 C 0.7388(7) -0.0555(6) -0.4660(6) 0.163(2) Uani 1 d . . . 
H22A H 0.7893 0.0128 -0.5016 0.195 Uiso 1 calc R . . 
H22B H 0.7992 -0.0506 -0.3924 0.195 Uiso 1 calc R . . 
C23 C 0.7076(7) -0.1705(6) -0.5627(6) 0.157(2) Uani 1 d . . . 
H23A H 0.6484 -0.1756 -0.6375 0.189 Uiso 1 calc R . . 
H23B H 0.6572 -0.2395 -0.5280 0.189 Uiso 1 calc R . . 
C24 C 0.8212(9) -0.1897(8) -0.6083(8) 0.215(4) Uani 1 d . . . 
H24A H 0.8662 -0.1235 -0.6484 0.258 Uiso 1 calc R . . 
H24B H 0.8839 -0.1750 -0.5314 0.258 Uiso 1 calc R . . 
C25 C 0.8049(8) -0.2996(6) -0.6926(9) 0.199(3) Uani 1 d . . . 
H25A H 0.7400 -0.3676 -0.6651 0.239 Uiso 1 calc R . . 
H25B H 0.7635 -0.3035 -0.7774 0.239 Uiso 1 calc R . . 
C26 C 0.9123(7) -0.3252(6) -0.7096(8) 0.179(3) Uani 1 d . . . 
H26A H 0.8905 -0.3898 -0.7899 0.269 Uiso 1 calc R . . 
H26B H 0.9349 -0.3534 -0.6384 0.269 Uiso 1 calc R . . 
H26C H 0.9879 -0.2505 -0.7126 0.269 Uiso 1 calc R . . 
C27 C 0.8177(6) 0.3588(5) 0.4731(4) 0.1405(19) Uani 1 d . . . 
H27A H 0.8273 0.4395 0.5231 0.211 Uiso 1 calc R . . 
H27B H 0.9024 0.3539 0.4866 0.211 Uiso 1 calc R . . 
H27C H 0.7504 0.2938 0.5005 0.211 Uiso 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 0.0603(12) 0.0637(12) 0.0829(14) 0.0219(10) -0.0028(10) 0.0063(9) 
O2 0.0800(15) 0.0870(15) 0.0801(15) 0.0425(13) -0.0053(12) -0.0007(13) 
O3 0.114(2) 0.1055(18) 0.0594(13) 0.0298(12) 0.0161(13) 0.0428(15) 
N1 0.0566(14) 0.0588(13) 0.0873(17) 0.0256(12) 0.0051(12) 0.0238(11) 
C1 0.0566(15) 0.0401(12) 0.0672(17) 0.0159(11) 0.0079(12) 0.0149(11) 
C2 0.0599(16) 0.0452(13) 0.0680(17) 0.0185(12) 0.0071(13) 0.0172(11) 
C3 0.070(2) 0.0567(16) 0.085(2) 0.0238(15) -0.0030(17) 0.0229(14) 
C4 0.0621(19) 0.0568(17) 0.113(3) 0.0197(17) 0.0064(19) 0.0257(14) 
C5 0.0645(19) 0.0443(14) 0.103(3) 0.0122(15) 0.0191(17) 0.0224(13) 
C6 0.080(2) 0.068(2) 0.140(4) 0.015(2) 0.037(3) 0.0308(18) 
C7 0.108(3) 0.086(3) 0.146(4) 0.016(3) 0.062(3) 0.034(2) 
C8 0.123(3) 0.077(2) 0.090(3) 0.0175(19) 0.048(3) 0.028(2) 
C9 0.087(2) 0.0602(17) 0.080(2) 0.0191(15) 0.0237(18) 0.0228(16) 
C10 0.0679(18) 0.0412(12) 0.0718(18) 0.0129(12) 0.0178(14) 0.0159(12) 
C11 0.0588(16) 0.0556(15) 0.0572(15) 0.0177(12) 0.0048(12) 0.0175(13) 
C12 0.0675(19) 0.0533(16) 0.127(3) 0.0335(18) 0.0079(18) 0.0211(14) 
C13 0.136(4) 0.084(3) 0.165(4) 0.066(3) 0.048(3) 0.027(2) 
C14 0.105(3) 0.060(2) 0.149(4) 0.017(2) -0.010(3) 0.0265(19) 
C15 0.074(2) 0.088(2) 0.123(3) 0.040(2) 0.003(2) 0.0416(18) 
C16 0.101(3) 0.145(4) 0.136(4) 0.059(3) -0.024(3) 0.051(3) 
C17 0.087(3) 0.143(4) 0.156(4) 0.038(3) 0.032(3) 0.071(3) 
C18 0.0642(18) 0.0725(18) 0.0661(17) 0.0259(15) 0.0057(14) 0.0175(14) 
C19 0.083(2) 0.081(2) 0.076(2) 0.0204(18) 0.0237(17) 0.0288(18) 
C20 0.109(3) 0.098(3) 0.097(3) 0.002(2) 0.028(2) 0.038(2) 
C21 0.162(5) 0.128(4) 0.156(5) -0.026(4) 0.021(4) 0.067(4) 
C22 0.188(6) 0.145(5) 0.153(5) -0.002(4) 0.056(4) 0.090(4) 
C23 0.211(6) 0.138(5) 0.147(5) 0.036(4) 0.060(4) 0.096(5) 
C24 0.240(9) 0.213(8) 0.234(8) 0.026(6) 0.082(7) 0.154(8) 
C25 0.155(6) 0.127(5) 0.308(10) 0.030(6) 0.038(6) 0.070(5) 
C26 0.144(5) 0.140(5) 0.251(8) 0.033(5) 0.039(5) 0.070(4) 
C27 0.169(5) 0.175(5) 0.067(2) 0.044(3) 0.011(3) 0.060(4) 
 
_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 C11 1.224(3) . ? 
O2 C18 1.438(3) . ? 
O2 H2 0.90(4) . ? 
O3 C9 1.353(4) . ? 
O3 C27 1.448(4) . ? 
N1 C11 1.344(3) . ? 
N1 C12 1.478(4) . ? 
N1 C15 1.479(4) . ? 
C1 C2 1.371(4) . ? 
C1 C10 1.435(4) . ? 
C1 C11 1.523(4) . ? 
C2 C3 1.422(4) . ? 
C2 C18 1.512(4) . ? 
C3 C4 1.341(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.391(5) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.415(5) . ? 
C5 C10 1.420(4) . ? 
C6 C7 1.335(6) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.387(6) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.382(5) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.421(4) . ? 
C12 C13 1.508(5) . ? 
C12 C14 1.514(5) . ? 
C12 H12 0.9800 . ? 
C13 H13A 0.9600 . ? 
C13 H13B 0.9600 . ? 
C13 H13C 0.9600 . ? 
C14 H14A 0.9600 . ? 
C14 H14B 0.9600 . ? 
C14 H14C 0.9600 . ? 
C15 C16 1.512(5) . ? 
C15 C17 1.519(6) . ? 
C15 H15 0.9800 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C17 H17A 0.9600 . ? 
C17 H17B 0.9600 . ? 
C17 H17C 0.9600 . ? 
C18 C19 1.472(5) . ? 
C18 H18 0.9800 . ? 
C19 C20 1.172(5) . ? 
C20 C21 1.463(6) . ? 
C21 C22 1.472(7) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C22 C23 1.426(7) . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C23 C24 1.458(8) . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C24 C25 1.361(8) . ? 
C24 H24A 0.9700 . ? 
C24 H24B 0.9700 . ? 
C25 C26 1.351(8) . ? 
C25 H25A 0.9700 . ? 
C25 H25B 0.9700 . ? 
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 
C18 O2 H2 108(2) . . ? 
C9 O3 C27 118.5(3) . . ? 
C11 N1 C12 122.8(2) . . ? 
C11 N1 C15 119.8(2) . . ? 
C12 N1 C15 117.4(2) . . ? 
C2 C1 C10 119.8(3) . . ? 
C2 C1 C11 116.7(2) . . ? 
C10 C1 C11 123.5(2) . . ? 
C1 C2 C3 119.7(3) . . ? 
C1 C2 C18 123.1(3) . . ? 
C3 C2 C18 117.2(3) . . ? 
C4 C3 C2 120.9(3) . . ? 
C4 C3 H3 119.5 . . ? 
C2 C3 H3 119.5 . . ? 
C3 C4 C5 121.5(3) . . ? 
C3 C4 H4 119.3 . . ? 
C5 C4 H4 119.3 . . ? 
C4 C5 C6 120.6(4) . . ? 
C4 C5 C10 119.3(3) . . ? 
C6 C5 C10 120.1(4) . . ? 
C7 C6 C5 120.0(4) . . ? 
C7 C6 H6 120.0 . . ? 
C5 C6 H6 120.0 . . ? 
C6 C7 C8 122.4(4) . . ? 
C6 C7 H7 118.8 . . ? 
C8 C7 H7 118.8 . . ? 
C9 C8 C7 119.3(4) . . ? 
C9 C8 H8 120.4 . . ? 
C7 C8 H8 120.4 . . ? 
O3 C9 C8 123.6(4) . . ? 
O3 C9 C10 115.3(3) . . ? 
C8 C9 C10 121.1(4) . . ? 
C5 C10 C9 117.1(3) . . ? 
C5 C10 C1 118.7(3) . . ? 
C9 C10 C1 124.2(3) . . ? 
O1 C11 N1 122.7(3) . . ? 
O1 C11 C1 118.5(2) . . ? 
N1 C11 C1 118.6(2) . . ? 
N1 C12 C13 111.7(3) . . ? 
N1 C12 C14 112.0(3) . . ? 
C13 C12 C14 111.3(3) . . ? 
N1 C12 H12 107.1 . . ? 
C13 C12 H12 107.1 . . ? 
C14 C12 H12 107.1 . . ? 
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 . . ? 
C12 C14 H14A 109.5 . . ? 
C12 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C12 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
N1 C15 C16 112.6(3) . . ? 
N1 C15 C17 111.7(3) . . ? 
C16 C15 C17 113.0(4) . . ? 
N1 C15 H15 106.3 . . ? 
C16 C15 H15 106.3 . . ? 
C17 C15 H15 106.3 . . ? 
C15 C16 H16A 109.5 . . ? 
C15 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C15 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C15 C17 H17A 109.5 . . ? 
C15 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C15 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
O2 C18 C19 108.4(3) . . ? 
O2 C18 C2 109.2(3) . . ? 
C19 C18 C2 112.0(2) . . ? 
O2 C18 H18 109.0 . . ? 
C19 C18 H18 109.0 . . ? 
C2 C18 H18 109.0 . . ? 
C20 C19 C18 177.3(4) . . ? 
C19 C20 C21 175.9(5) . . ? 
C20 C21 C22 113.9(5) . . ? 
C20 C21 H21A 108.8 . . ? 
C22 C21 H21A 108.8 . . ? 
C20 C21 H21B 108.8 . . ? 
C22 C21 H21B 108.8 . . ? 
H21A C21 H21B 107.7 . . ? 
C23 C22 C21 119.4(6) . . ? 
C23 C22 H22A 107.5 . . ? 
C21 C22 H22A 107.5 . . ? 
C23 C22 H22B 107.5 . . ? 
C21 C22 H22B 107.5 . . ? 
H22A C22 H22B 107.0 . . ? 
C22 C23 C24 116.8(6) . . ? 
C22 C23 H23A 108.1 . . ? 
C24 C23 H23A 108.1 . . ? 
C22 C23 H23B 108.1 . . ? 
C24 C23 H23B 108.1 . . ? 
H23A C23 H23B 107.3 . . ? 
C25 C24 C23 122.1(8) . . ? 
C25 C24 H24A 106.8 . . ? 
C23 C24 H24A 106.8 . . ? 
C25 C24 H24B 106.8 . . ? 
C23 C24 H24B 106.8 . . ? 
H24A C24 H24B 106.6 . . ? 
C26 C25 C24 120.3(7) . . ? 
C26 C25 H25A 107.3 . . ? 
C24 C25 H25A 107.3 . . ? 
C26 C25 H25B 107.2 . . ? 
C24 C25 H25B 107.3 . . ? 
H25A C25 H25B 106.9 . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
O3 C27 H27A 109.5 . . ? 
O3 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
O3 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
 
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 
C10 C1 C2 C3 -4.0(4) . . . . ? 
C11 C1 C2 C3 179.4(2) . . . . ? 
C10 C1 C2 C18 175.5(2) . . . . ? 
C11 C1 C2 C18 -1.1(3) . . . . ? 
C1 C2 C3 C4 1.5(4) . . . . ? 
C18 C2 C3 C4 -177.9(2) . . . . ? 
C2 C3 C4 C5 2.1(4) . . . . ? 
C3 C4 C5 C6 176.7(3) . . . . ? 
C3 C4 C5 C10 -3.1(4) . . . . ? 
C4 C5 C6 C7 -179.6(3) . . . . ? 
C10 C5 C6 C7 0.2(5) . . . . ? 
C5 C6 C7 C8 0.5(6) . . . . ? 
C6 C7 C8 C9 -0.1(6) . . . . ? 
C27 O3 C9 C8 -3.4(5) . . . . ? 
C27 O3 C9 C10 175.7(3) . . . . ? 
C7 C8 C9 O3 177.9(3) . . . . ? 
C7 C8 C9 C10 -1.1(5) . . . . ? 
C4 C5 C10 C9 178.5(3) . . . . ? 
C6 C5 C10 C9 -1.3(4) . . . . ? 
C4 C5 C10 C1 0.5(4) . . . . ? 
C6 C5 C10 C1 -179.3(2) . . . . ? 
O3 C9 C10 C5 -177.4(2) . . . . ? 
C8 C9 C10 C5 1.7(4) . . . . ? 
O3 C9 C10 C1 0.5(4) . . . . ? 
C8 C9 C10 C1 179.6(3) . . . . ? 
C2 C1 C10 C5 2.9(3) . . . . ? 
C11 C1 C10 C5 179.3(2) . . . . ? 
C2 C1 C10 C9 -174.9(2) . . . . ? 
C11 C1 C10 C9 1.4(4) . . . . ? 
C12 N1 C11 O1 178.7(3) . . . . ? 
C15 N1 C11 O1 0.3(4) . . . . ? 
C12 N1 C11 C1 -6.4(4) . . . . ? 
C15 N1 C11 C1 175.2(3) . . . . ? 
C2 C1 C11 O1 79.9(3) . . . . ? 
C10 C1 C11 O1 -96.5(3) . . . . ? 
C2 C1 C11 N1 -95.2(3) . . . . ? 
C10 C1 C11 N1 88.3(3) . . . . ? 
C11 N1 C12 C13 -110.6(4) . . . . ? 
C15 N1 C12 C13 67.9(4) . . . . ? 
C11 N1 C12 C14 123.8(3) . . . . ? 
C15 N1 C12 C14 -57.8(4) . . . . ? 
C11 N1 C15 C16 63.1(4) . . . . ? 
C12 N1 C15 C16 -115.3(4) . . . . ? 
C11 N1 C15 C17 -65.2(4) . . . . ? 
C12 N1 C15 C17 116.3(4) . . . . ? 
C1 C2 C18 O2 -135.1(3) . . . . ? 
C3 C2 C18 O2 44.4(3) . . . . ? 
C1 C2 C18 C19 104.8(3) . . . . ? 
C3 C2 C18 C19 -75.8(3) . . . . ? 
O2 C18 C19 C20 144(8) . . . . ? 
C2 C18 C19 C20 -96(8) . . . . ? 
C18 C19 C20 C21 -42(13) . . . . ? 
C19 C20 C21 C22 -17(8) . . . . ? 
C20 C21 C22 C23 -175.6(6) . . . . ? 
C21 C22 C23 C24 -179.5(7) . . . . ? 
C22 C23 C24 C25 174.8(8) . . . . ? 
C23 C24 C25 C26 -164.8(8) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.926 
_diffrn_reflns_theta_full              78.20 
_diffrn_measured_fraction_theta_full   0.926 
_refine_diff_density_max    0.271 
_refine_diff_density_min   -0.217 
_refine_diff_density_rms    0.037