# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
G.Dyker
D.Hildebrandt
D.Kadzimirsz
K.Merz
_publ_contact_author_name        'Gerald Dyker'
_publ_contact_author_email       GERALD.DYKER@RUB.DE

data_md10681
_database_code_depnum_ccdc_archive 'CCDC 289676'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 N2 O3'
_chemical_formula_weight         420.54

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.187(14)
_cell_length_b                   11.389(18)
_cell_length_c                   12.80(2)
_cell_angle_alpha                105.30(13)
_cell_angle_beta                 93.62(10)
_cell_angle_gamma                105.23(8)
_cell_volume                     1234(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(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  ?
_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            5711
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4103
_reflns_number_gt                2835
_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^)+(0.0474P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         4103
_refine_ls_number_parameters     512
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_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 0.0580(4) 0.2485(4) 0.1567(4) 0.0677(13) Uani 1 1 d . . .
N1 N -0.1650(4) 0.1499(4) 0.2029(3) 0.0344(10) Uani 1 1 d . . .
H1A H -0.2602 0.1482 0.2038 0.041 Uiso 1 1 calc R . .
N2 N -0.0531(4) 0.4402(3) 0.1275(3) 0.0306(9) Uani 1 1 d . . .
O2 O -0.2936(4) 0.4491(4) -0.0356(3) 0.0523(10) Uani 1 1 d . . .
N3 N 0.6040(4) 1.1228(4) 0.5935(3) 0.0374(10) Uani 1 1 d . . .
H3A H 0.6922 1.1123 0.5801 0.045 Uiso 1 1 calc R . .
O3 O -0.1714(6) 0.6531(5) 0.0471(5) 0.0999(18) Uani 1 1 d . . .
N4 N 0.4912(4) 0.8562(4) 0.7066(3) 0.0279(9) Uani 1 1 d . . .
O4 O 0.3793(4) 1.0305(3) 0.6420(3) 0.0464(10) Uani 1 1 d . . .
O5 O 0.6651(4) 0.6864(4) 0.7411(3) 0.0490(9) Uani 1 1 d . . .
C1 C -0.1613(5) 0.3142(4) 0.1092(4) 0.0325(11) Uani 1 1 d . . .
H1B H -0.1833 0.2730 0.0292 0.039 Uiso 1 1 calc R . .
O6 O 0.6164(4) 0.6374(4) 0.5578(3) 0.0582(11) Uani 1 1 d . . .
C2 C -0.3116(2) 0.3208(3) 0.1493(2) 0.0344(12) Uani 1 1 d G . .
C3 C -0.4516(3) 0.2361(3) 0.0968(2) 0.0417(13) Uani 1 1 d G . .
H3B H -0.4571 0.1740 0.0304 0.050 Uiso 1 1 calc R . .
C4 C -0.5834(2) 0.2432(3) 0.1425(3) 0.0477(14) Uani 1 1 d G . .
H4A H -0.6781 0.1859 0.1070 0.057 Uiso 1 1 calc R . .
C5 C -0.5753(3) 0.3350(3) 0.2407(3) 0.0451(14) Uani 1 1 d G . .
H5A H -0.6645 0.3398 0.2716 0.054 Uiso 1 1 calc R . .
C6 C -0.4354(3) 0.4197(3) 0.2931(2) 0.0408(13) Uani 1 1 d G . .
H6A H -0.4299 0.4818 0.3595 0.049 Uiso 1 1 calc R . .
C7 C -0.3035(3) 0.4126(3) 0.2475(2) 0.0321(11) Uani 1 1 d G . .
C8 C -0.1543(5) 0.5067(5) 0.2942(4) 0.0343(11) Uani 1 1 d . . .
H8A H -0.1384 0.5553 0.3679 0.041 Uiso 1 1 calc R . .
C9 C -0.0401(5) 0.5246(4) 0.2337(4) 0.0311(11) Uani 1 1 d . . .
C10 C -0.0778(5) 0.2350(5) 0.1604(4) 0.0397(13) Uani 1 1 d . . .
C11 C -0.1127(6) 0.0588(5) 0.2487(4) 0.0397(12) Uani 1 1 d . . .
C12 C -0.2518(6) -0.0193(6) 0.2826(5) 0.0551(16) Uani 1 1 d . . .
H12A H -0.3289 -0.0641 0.2191 0.083 Uiso 1 1 calc R . .
H12B H -0.2921 0.0364 0.3365 0.083 Uiso 1 1 calc R . .
H12C H -0.2237 -0.0804 0.3140 0.083 Uiso 1 1 calc R . .
C13 C -0.0527(8) -0.0273(6) 0.1605(5) 0.0637(18) Uani 1 1 d . . .
H13A H -0.1324 -0.0717 0.0985 0.096 Uiso 1 1 calc R . .
H13B H -0.0215 -0.0888 0.1897 0.096 Uiso 1 1 calc R . .
H13C H 0.0340 0.0236 0.1370 0.096 Uiso 1 1 calc R . .
C14 C 0.0094(6) 0.1310(6) 0.3479(5) 0.0612(17) Uani 1 1 d . . .
H14A H 0.0985 0.1797 0.3250 0.092 Uiso 1 1 calc R . .
H14B H 0.0374 0.0710 0.3808 0.092 Uiso 1 1 calc R . .
H14C H -0.0301 0.1882 0.4010 0.092 Uiso 1 1 calc R . .
C15 C 0.1052(2) 0.6282(2) 0.2718(2) 0.0334(12) Uani 1 1 d G . .
C16 C 0.2451(3) 0.6023(2) 0.2567(2) 0.0379(12) Uani 1 1 d G . .
H16A H 0.2467 0.5192 0.2213 0.045 Uiso 1 1 calc R . .
C17 C 0.3804(2) 0.6990(3) 0.2937(3) 0.0439(14) Uani 1 1 d G . .
H17A H 0.4739 0.6824 0.2816 0.053 Uiso 1 1 calc R . .
C18 C 0.3771(3) 0.8212(3) 0.3492(3) 0.0509(15) Uani 1 1 d G . .
H18A H 0.4689 0.8868 0.3758 0.061 Uiso 1 1 calc R . .
C19 C 0.2419(4) 0.8461(2) 0.3653(3) 0.0472(14) Uani 1 1 d G . .
H19A H 0.2412 0.9291 0.4017 0.057 Uiso 1 1 calc R . .
C20 C 0.1058(3) 0.7508(3) 0.3286(3) 0.0430(13) Uani 1 1 d G . .
H20A H 0.0134 0.7688 0.3419 0.052 Uiso 1 1 calc R . .
C21 C -0.0329(5) 0.4988(5) 0.0372(4) 0.0336(11) Uani 1 1 d . . .
H21A H 0.0545 0.5766 0.0651 0.040 Uiso 1 1 calc R . .
C22 C -0.1709(6) 0.5440(6) 0.0146(4) 0.0471(14) Uani 1 1 d . . .
C23 C -0.4355(7) 0.4852(8) -0.0377(6) 0.083(2) Uani 1 1 d . . .
H23A H -0.5198 0.4109 -0.0752 0.124 Uiso 1 1 calc R . .
H23B H -0.4273 0.5492 -0.0760 0.124 Uiso 1 1 calc R . .
H23C H -0.4531 0.5194 0.0366 0.124 Uiso 1 1 calc R . .
C24 C 0.0102(5) 0.4167(5) -0.0656(4) 0.0382(12) Uani 1 1 d . . .
H24A H -0.0696 0.3338 -0.0921 0.046 Uiso 1 1 calc R . .
C25 C 0.0208(7) 0.4819(6) -0.1557(5) 0.0596(17) Uani 1 1 d . . .
H25A H -0.0766 0.4949 -0.1741 0.089 Uiso 1 1 calc R . .
H25B H 0.0473 0.4289 -0.2200 0.089 Uiso 1 1 calc R . .
H25C H 0.0986 0.5634 -0.1305 0.089 Uiso 1 1 calc R . .
C26 C 0.1637(6) 0.3932(6) -0.0361(5) 0.0551(15) Uani 1 1 d . . .
H26A H 0.1550 0.3514 0.0211 0.083 Uiso 1 1 calc R . .
H26B H 0.2428 0.4739 -0.0105 0.083 Uiso 1 1 calc R . .
H26C H 0.1895 0.3396 -0.1003 0.083 Uiso 1 1 calc R . .
C27 C 0.5719(5) 0.9185(5) 0.6322(4) 0.0307(11) Uani 1 1 d . . .
H27A H 0.5467 0.8564 0.5584 0.037 Uiso 1 1 calc R . .
C28 C 0.7452(2) 0.9571(3) 0.6646(2) 0.0321(11) Uani 1 1 d G . .
C29 C 0.8466(4) 0.9514(3) 0.5886(2) 0.0410(13) Uani 1 1 d G . .
H29A H 0.8097 0.9156 0.5136 0.049 Uiso 1 1 calc R . .
C30 C 1.0027(3) 0.9987(4) 0.6236(3) 0.0534(16) Uani 1 1 d G . .
H30A H 1.0713 0.9948 0.5722 0.064 Uiso 1 1 calc R . .
C31 C 1.0573(2) 1.0517(4) 0.7345(3) 0.0531(16) Uani 1 1 d G . .
H31A H 1.1628 1.0836 0.7582 0.064 Uiso 1 1 calc R . .
C32 C 0.9558(3) 1.0574(3) 0.8105(2) 0.0409(13) Uani 1 1 d G . .
H32A H 0.9927 1.0932 0.8855 0.049 Uiso 1 1 calc R . .
C33 C 0.7998(3) 1.0101(3) 0.7755(2) 0.0344(12) Uani 1 1 d G . .
C34 C 0.6891(5) 0.9972(5) 0.8528(4) 0.0337(11) Uani 1 1 d . . .
H34A H 0.7165 1.0465 0.9264 0.040 Uiso 1 1 calc R . .
C35 C 0.5467(5) 0.9138(4) 0.8180(4) 0.0291(11) Uani 1 1 d . . .
C36 C 0.5088(5) 1.0317(4) 0.6266(4) 0.0292(11) Uani 1 1 d . . .
C37 C 0.5733(6) 1.2386(5) 0.5777(4) 0.0377(12) Uani 1 1 d . . .
C38 C 0.5449(7) 1.3188(6) 0.6837(5) 0.0562(16) Uani 1 1 d . . .
H38A H 0.4532 1.2728 0.7057 0.084 Uiso 1 1 calc R . .
H38B H 0.5323 1.3974 0.6739 0.084 Uiso 1 1 calc R . .
H38C H 0.6309 1.3381 0.7397 0.084 Uiso 1 1 calc R . .
C39 C 0.7167(7) 1.3123(6) 0.5412(6) 0.0598(17) Uani 1 1 d . . .
H39A H 0.7346 1.2603 0.4727 0.090 Uiso 1 1 calc R . .
H39B H 0.8038 1.3329 0.5967 0.090 Uiso 1 1 calc R . .
H39C H 0.7023 1.3901 0.5311 0.090 Uiso 1 1 calc R . .
C40 C 0.4374(6) 1.2021(5) 0.4886(5) 0.0528(15) Uani 1 1 d . . .
H40A H 0.3467 1.1563 0.5120 0.079 Uiso 1 1 calc R . .
H40B H 0.4570 1.1483 0.4218 0.079 Uiso 1 1 calc R . .
H40C H 0.4222 1.2784 0.4756 0.079 Uiso 1 1 calc R . .
C41 C 0.4390(3) 0.8820(3) 0.8956(2) 0.0353(12) Uani 1 1 d G . .
C42 C 0.4853(3) 0.8408(4) 0.9816(3) 0.0504(15) Uani 1 1 d G . .
H42A H 0.5829 0.8298 0.9891 0.060 Uiso 1 1 calc R . .
C43 C 0.3872(5) 0.8157(4) 1.0565(3) 0.0670(19) Uani 1 1 d G . .
H43A H 0.4184 0.7878 1.1147 0.080 Uiso 1 1 calc R . .
C44 C 0.2428(4) 0.8320(4) 1.0455(3) 0.0635(18) Uani 1 1 d G . .
H44A H 0.1764 0.8151 1.0961 0.076 Uiso 1 1 calc R . .
C45 C 0.1966(3) 0.8732(4) 0.9595(3) 0.0536(15) Uani 1 1 d G . .
H45A H 0.0989 0.8842 0.9520 0.064 Uiso 1 1 calc R . .
C46 C 0.2947(3) 0.8983(3) 0.8846(3) 0.0425(13) Uani 1 1 d G . .
H46A H 0.2634 0.9262 0.8264 0.051 Uiso 1 1 calc R . .
C47 C 0.4369(5) 0.7149(4) 0.6709(4) 0.0290(10) Uani 1 1 d . . .
H47A H 0.3999 0.6868 0.7337 0.035 Uiso 1 1 calc R . .
C48 C 0.5784(5) 0.6699(4) 0.6457(4) 0.0360(12) Uani 1 1 d . . .
C49 C 0.8228(6) 0.6830(6) 0.7345(6) 0.071(2) Uani 1 1 d . . .
H49A H 0.8741 0.6967 0.8071 0.107 Uiso 1 1 calc R . .
H49B H 0.8756 0.7493 0.7042 0.107 Uiso 1 1 calc R . .
H49C H 0.8230 0.6008 0.6878 0.107 Uiso 1 1 calc R . .
C50 C 0.3061(5) 0.6576(5) 0.5746(4) 0.0348(11) Uani 1 1 d . . .
H50A H 0.3418 0.6843 0.5108 0.042 Uiso 1 1 calc R . .
C51 C 0.2594(7) 0.5117(5) 0.5438(5) 0.0580(16) Uani 1 1 d . . .
H51A H 0.3472 0.4821 0.5260 0.087 Uiso 1 1 calc R . .
H51B H 0.1802 0.4766 0.4809 0.087 Uiso 1 1 calc R . .
H51C H 0.2213 0.4842 0.6050 0.087 Uiso 1 1 calc R . .
C52 C 0.1717(5) 0.7072(5) 0.6050(4) 0.0490(14) Uani 1 1 d . . .
H52A H 0.2036 0.7993 0.6240 0.073 Uiso 1 1 calc R . .
H52B H 0.1351 0.6810 0.6671 0.073 Uiso 1 1 calc R . .
H52C H 0.0906 0.6730 0.5433 0.073 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 0.030(2) 0.069(3) 0.127(4) 0.059(3) 0.021(2) 0.022(2)
N1 0.024(2) 0.034(2) 0.051(3) 0.017(2) 0.0084(19) 0.0121(18)
N2 0.030(2) 0.026(2) 0.035(2) 0.0060(19) 0.0017(18) 0.0089(17)
O2 0.041(2) 0.063(3) 0.056(3) 0.017(2) 0.0004(19) 0.023(2)
N3 0.038(2) 0.039(3) 0.045(3) 0.019(2) 0.011(2) 0.020(2)
O3 0.097(4) 0.062(3) 0.128(4) -0.010(3) -0.036(3) 0.052(3)
N4 0.035(2) 0.025(2) 0.025(2) 0.0062(18) 0.0058(17) 0.0122(17)
O4 0.036(2) 0.047(2) 0.071(3) 0.028(2) 0.0161(19) 0.0221(17)
O5 0.048(2) 0.046(2) 0.057(2) 0.0166(19) -0.0069(19) 0.0210(17)
C1 0.026(2) 0.024(3) 0.045(3) 0.004(2) 0.007(2) 0.009(2)
O6 0.063(2) 0.061(3) 0.052(3) -0.001(2) 0.013(2) 0.038(2)
C2 0.031(3) 0.027(3) 0.048(3) 0.014(3) 0.005(2) 0.012(2)
C3 0.032(3) 0.032(3) 0.058(4) 0.008(3) 0.004(3) 0.010(2)
C4 0.026(3) 0.042(3) 0.074(4) 0.019(3) 0.000(3) 0.008(2)
C5 0.035(3) 0.045(3) 0.063(4) 0.017(3) 0.015(3) 0.020(3)
C6 0.040(3) 0.045(3) 0.043(3) 0.017(3) 0.009(3) 0.015(3)
C7 0.029(3) 0.031(3) 0.041(3) 0.016(3) 0.009(2) 0.011(2)
C8 0.031(3) 0.036(3) 0.032(3) 0.007(2) 0.002(2) 0.006(2)
C9 0.036(3) 0.026(3) 0.032(3) 0.009(2) -0.001(2) 0.011(2)
C10 0.026(3) 0.035(3) 0.062(4) 0.015(3) 0.012(3) 0.014(2)
C11 0.040(3) 0.040(3) 0.046(3) 0.019(3) 0.008(3) 0.015(2)
C12 0.052(3) 0.056(4) 0.060(4) 0.028(3) 0.013(3) 0.009(3)
C13 0.082(4) 0.053(4) 0.079(5) 0.029(4) 0.030(4) 0.044(3)
C14 0.044(3) 0.076(5) 0.066(4) 0.027(4) 0.000(3) 0.018(3)
C15 0.030(3) 0.034(3) 0.034(3) 0.013(2) 0.000(2) 0.003(2)
C16 0.039(3) 0.038(3) 0.034(3) 0.012(2) 0.000(2) 0.007(2)
C17 0.033(3) 0.063(4) 0.036(3) 0.025(3) 0.002(2) 0.004(3)
C18 0.049(3) 0.050(4) 0.037(3) 0.015(3) 0.000(3) -0.015(3)
C19 0.058(4) 0.028(3) 0.043(3) 0.004(2) 0.005(3) -0.002(3)
C20 0.047(3) 0.036(3) 0.044(3) 0.015(3) 0.005(3) 0.007(3)
C21 0.035(3) 0.029(3) 0.035(3) 0.007(2) 0.006(2) 0.009(2)
C22 0.056(4) 0.045(4) 0.042(3) 0.011(3) -0.001(3) 0.020(3)
C23 0.049(4) 0.134(7) 0.078(5) 0.021(5) 0.008(3) 0.057(4)
C24 0.035(3) 0.035(3) 0.037(3) 0.003(2) 0.003(2) 0.007(2)
C25 0.064(4) 0.079(5) 0.041(3) 0.021(3) 0.014(3) 0.026(3)
C26 0.049(3) 0.062(4) 0.057(4) 0.009(3) 0.014(3) 0.026(3)
C27 0.035(3) 0.036(3) 0.027(3) 0.008(2) 0.009(2) 0.019(2)
C28 0.038(3) 0.029(3) 0.036(3) 0.010(2) 0.010(2) 0.021(2)
C29 0.055(3) 0.046(3) 0.042(3) 0.023(3) 0.021(3) 0.033(3)
C30 0.042(3) 0.067(4) 0.077(5) 0.039(4) 0.035(3) 0.035(3)
C31 0.032(3) 0.053(4) 0.085(5) 0.028(4) 0.011(3) 0.020(3)
C32 0.034(3) 0.036(3) 0.054(3) 0.014(3) 0.000(3) 0.013(2)
C33 0.036(3) 0.030(3) 0.046(3) 0.017(2) 0.014(2) 0.017(2)
C34 0.042(3) 0.028(3) 0.027(3) 0.000(2) 0.001(2) 0.013(2)
C35 0.042(3) 0.027(3) 0.022(3) 0.006(2) 0.008(2) 0.016(2)
C36 0.032(3) 0.030(3) 0.031(3) 0.013(2) 0.003(2) 0.013(2)
C37 0.046(3) 0.023(3) 0.044(3) 0.007(2) 0.002(3) 0.013(2)
C38 0.069(4) 0.043(4) 0.063(4) 0.015(3) 0.013(3) 0.026(3)
C39 0.057(4) 0.042(4) 0.091(5) 0.034(4) 0.019(3) 0.015(3)
C40 0.072(4) 0.028(3) 0.058(4) 0.013(3) -0.007(3) 0.017(3)
C41 0.046(3) 0.031(3) 0.026(3) 0.009(2) 0.005(2) 0.006(2)
C42 0.053(3) 0.064(4) 0.035(3) 0.022(3) 0.007(3) 0.011(3)
C43 0.080(5) 0.082(5) 0.037(4) 0.029(3) 0.011(3) 0.007(4)
C44 0.077(5) 0.055(4) 0.040(4) 0.005(3) 0.024(3) -0.007(3)
C45 0.052(3) 0.048(4) 0.054(4) 0.003(3) 0.024(3) 0.011(3)
C46 0.046(3) 0.044(3) 0.040(3) 0.008(3) 0.017(3) 0.018(3)
C47 0.038(3) 0.028(3) 0.026(3) 0.012(2) 0.006(2) 0.014(2)
C48 0.046(3) 0.023(3) 0.043(3) 0.010(2) 0.002(3) 0.018(2)
C49 0.043(3) 0.054(4) 0.113(6) 0.006(4) -0.013(3) 0.029(3)
C50 0.040(3) 0.034(3) 0.026(3) 0.005(2) -0.004(2) 0.009(2)
C51 0.061(4) 0.039(4) 0.062(4) 0.003(3) -0.002(3) 0.009(3)
C52 0.040(3) 0.050(4) 0.054(4) 0.009(3) -0.004(3) 0.015(3)

_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 C10 1.222(6) . ?
N1 C10 1.343(6) . ?
N1 C11 1.483(6) . ?
N2 C9 1.420(6) . ?
N2 C1 1.465(6) . ?
N2 C21 1.478(6) . ?
O2 C22 1.324(7) . ?
O2 C23 1.467(6) . ?
N3 C36 1.350(6) . ?
N3 C37 1.479(6) . ?
O3 C22 1.204(7) . ?
N4 C35 1.400(6) . ?
N4 C27 1.460(6) . ?
N4 C47 1.486(6) . ?
O4 C36 1.215(5) . ?
O5 C48 1.356(6) . ?
O5 C49 1.466(6) . ?
C1 C2 1.517(5) . ?
C1 C10 1.563(7) . ?
O6 C48 1.193(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.474(6) . ?
C8 C9 1.347(6) . ?
C9 C15 1.483(6) . ?
C11 C12 1.514(7) . ?
C11 C13 1.523(8) . ?
C11 C14 1.528(8) . ?
C15 C20 1.3926 . ?
C15 C16 1.4057 . ?
C16 C17 1.3832 . ?
C17 C18 1.3951 . ?
C18 C19 1.3607 . ?
C19 C20 1.3800 . ?
C21 C22 1.526(7) . ?
C21 C24 1.541(7) . ?
C24 C25 1.523(8) . ?
C24 C26 1.545(7) . ?
C27 C28 1.534(5) . ?
C27 C36 1.562(7) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.469(5) . ?
C34 C35 1.365(7) . ?
C35 C41 1.491(5) . ?
C37 C38 1.503(8) . ?
C37 C40 1.526(8) . ?
C37 C39 1.538(7) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C50 1.538(7) . ?
C47 C48 1.540(7) . ?
C50 C52 1.519(7) . ?
C50 C51 1.535(8) . ?

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
C10 N1 C11 125.4(4) . . ?
C9 N2 C1 114.4(4) . . ?
C9 N2 C21 116.3(4) . . ?
C1 N2 C21 120.3(4) . . ?
C22 O2 C23 114.4(5) . . ?
C36 N3 C37 126.4(4) . . ?
C35 N4 C27 115.4(4) . . ?
C35 N4 C47 116.2(4) . . ?
C27 N4 C47 117.3(4) . . ?
C48 O5 C49 116.6(4) . . ?
N2 C1 C2 112.6(4) . . ?
N2 C1 C10 107.2(4) . . ?
C2 C1 C10 114.7(4) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.4(3) . . ?
C7 C2 C1 116.5(3) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 122.3(3) . . ?
C2 C7 C8 117.5(3) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 N2 120.3(4) . . ?
C8 C9 C15 123.9(4) . . ?
N2 C9 C15 115.9(4) . . ?
O1 C10 N1 123.4(5) . . ?
O1 C10 C1 120.3(4) . . ?
N1 C10 C1 116.2(4) . . ?
N1 C11 C12 106.0(4) . . ?
N1 C11 C13 109.5(4) . . ?
C12 C11 C13 109.8(5) . . ?
N1 C11 C14 109.9(5) . . ?
C12 C11 C14 110.2(4) . . ?
C13 C11 C14 111.3(5) . . ?
C20 C15 C16 119.0 . . ?
C20 C15 C9 120.6(3) . . ?
C16 C15 C9 120.4(3) . . ?
C17 C16 C15 120.1 . . ?
C16 C17 C18 119.5 . . ?
C19 C18 C17 120.4 . . ?
C18 C19 C20 120.8 . . ?
C19 C20 C15 120.1 . . ?
N2 C21 C22 109.6(4) . . ?
N2 C21 C24 114.3(4) . . ?
C22 C21 C24 114.1(4) . . ?
O3 C22 O2 123.5(5) . . ?
O3 C22 C21 123.4(5) . . ?
O2 C22 C21 112.8(5) . . ?
C25 C24 C21 110.4(4) . . ?
C25 C24 C26 110.4(4) . . ?
C21 C24 C26 109.4(4) . . ?
N4 C27 C28 111.6(4) . . ?
N4 C27 C36 108.3(3) . . ?
C28 C27 C36 113.8(4) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 123.1(3) . . ?
C33 C28 C27 116.6(3) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 C34 121.9(3) . . ?
C28 C33 C34 117.6(3) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 N4 121.8(4) . . ?
C34 C35 C41 122.2(4) . . ?
N4 C35 C41 116.0(4) . . ?
O4 C36 N3 123.7(4) . . ?
O4 C36 C27 121.5(4) . . ?
N3 C36 C27 114.5(4) . . ?
N3 C37 C38 110.0(4) . . ?
N3 C37 C40 110.1(4) . . ?
C38 C37 C40 110.9(5) . . ?
N3 C37 C39 106.6(4) . . ?
C38 C37 C39 109.7(5) . . ?
C40 C37 C39 109.4(5) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C35 119.9(3) . . ?
C46 C41 C35 120.0(3) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
N4 C47 C50 114.5(4) . . ?
N4 C47 C48 106.1(4) . . ?
C50 C47 C48 112.7(4) . . ?
O6 C48 O5 123.9(5) . . ?
O6 C48 C47 126.6(5) . . ?
O5 C48 C47 109.1(4) . . ?
C52 C50 C51 110.8(4) . . ?
C52 C50 C47 109.6(4) . . ?
C51 C50 C47 110.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.041