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

#######################################################################
#
#                 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_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 N O5'
_chemical_formula_sum            'C19 H23 N O5'
_chemical_formula_weight         345.38
_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   'P 21'

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

_cell_length_a                   11.1442(19)
_cell_length_b                   5.9143(10)
_cell_length_c                   13.609(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.567(4)
_cell_angle_gamma                90.00
_cell_volume                     894.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    903
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(1)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7694
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.06
_reflns_number_total             3131
_reflns_number_gt                1784
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART V5.625'
_computing_cell_refinement       'Bruker SMART V5.625'
_computing_data_reduction        'Bruker SAINT V6.28A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL  Rel. 6.12/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 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^)+(0.0622P)^2^+0.0067P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3131
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.011
_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
N1 N 0.2961(3) 0.2084(5) 0.1332(2) 0.0616(8) Uani 1 1 d . . .
C1 C 0.4009(4) 0.3603(7) 0.1399(3) 0.0713(11) Uani 1 1 d . . .
H1A H 0.4718 0.2810 0.1211 0.086 Uiso 1 1 calc R . .
H1B H 0.4168 0.4154 0.2068 0.086 Uiso 1 1 calc R . .
C2 C 0.3707(3) 0.5555(7) 0.0700(3) 0.0681(10) Uani 1 1 d . . .
H2 H 0.3932 0.5174 0.0039 0.082 Uiso 1 1 calc R . .
O1 O 0.4319(3) 0.7564(5) 0.1043(3) 0.0946(10) Uani 1 1 d . . .
H1 H 0.3964 0.8673 0.0803 0.142 Uiso 1 1 calc R . .
C3 C 0.2353(3) 0.5687(7) 0.0700(3) 0.0744(11) Uani 1 1 d . . .
H3A H 0.2004 0.6419 0.0106 0.089 Uiso 1 1 calc R . .
H3B H 0.2119 0.6513 0.1270 0.089 Uiso 1 1 calc R . .
C4 C 0.1958(3) 0.3232(6) 0.0738(2) 0.0620(10) Uani 1 1 d . . .
C5 C 0.0830(3) 0.2767(7) 0.1267(3) 0.0731(11) Uani 1 1 d . . .
H5A H 0.0627 0.4055 0.1663 0.088 Uiso 1 1 calc R . .
H5B H 0.0152 0.2416 0.0801 0.088 Uiso 1 1 calc R . .
C6 C 0.1176(3) 0.0746(7) 0.1911(3) 0.0663(10) Uani 1 1 d . . .
H6 H 0.1140 -0.0609 0.1495 0.080 Uiso 1 1 calc R . .
C7 C 0.2512(3) 0.1221(6) 0.2250(2) 0.0598(10) Uani 1 1 d . . .
H7 H 0.2913 -0.0217 0.2420 0.072 Uiso 1 1 calc R . .
C8 C 0.1794(4) 0.2350(8) -0.0318(3) 0.0805(12) Uani 1 1 d . . .
O2 O 0.1023(5) 0.2978(10) -0.0883(3) 0.204(3) Uani 1 1 d . . .
O3 O 0.2541(3) 0.0828(6) -0.05329(19) 0.0911(9) Uani 1 1 d . . .
C9 C 0.2422(5) 0.0071(11) -0.1563(3) 0.119(2) Uani 1 1 d . . .
H9A H 0.1648 0.0508 -0.1863 0.179 Uiso 1 1 calc R . .
H9B H 0.2499 -0.1545 -0.1586 0.179 Uiso 1 1 calc R . .
H9C H 0.3042 0.0754 -0.1914 0.179 Uiso 1 1 calc R . .
C10 C 0.0398(4) 0.0370(8) 0.2738(3) 0.0753(12) Uani 1 1 d . . .
O4 O -0.0262(3) 0.1731(6) 0.3061(3) 0.1117(12) Uani 1 1 d . . .
O5 O 0.0528(2) -0.1720(5) 0.3090(2) 0.0825(8) Uani 1 1 d . . .
C11 C -0.0213(4) -0.2358(9) 0.3864(3) 0.1111(17) Uani 1 1 d . . .
H11A H 0.0048 -0.1562 0.4458 0.167 Uiso 1 1 calc R . .
H11B H -0.0146 -0.3956 0.3977 0.167 Uiso 1 1 calc R . .
H11C H -0.1037 -0.1980 0.3673 0.167 Uiso 1 1 calc R . .
C12 C 0.2635(3) 0.2749(7) 0.3130(3) 0.0621(10) Uani 1 1 d . . .
H12 H 0.2274 0.4167 0.3084 0.074 Uiso 1 1 calc R . .
C13 C 0.3235(3) 0.2169(7) 0.3973(3) 0.0622(10) Uani 1 1 d . . .
H13 H 0.3619 0.0772 0.3979 0.075 Uiso 1 1 calc R . .
C14 C 0.3369(3) 0.3453(7) 0.4894(3) 0.0608(10) Uani 1 1 d . . .
C15 C 0.4041(3) 0.2528(8) 0.5699(3) 0.0772(12) Uani 1 1 d . . .
H15 H 0.4417 0.1136 0.5638 0.093 Uiso 1 1 calc R . .
C16 C 0.4157(4) 0.3652(10) 0.6587(3) 0.0933(15) Uani 1 1 d . . .
H16 H 0.4608 0.3015 0.7122 0.112 Uiso 1 1 calc R . .
C17 C 0.3617(5) 0.5686(12) 0.6687(4) 0.1038(17) Uani 1 1 d . . .
H17 H 0.3695 0.6425 0.7292 0.125 Uiso 1 1 calc R . .
C18 C 0.2952(4) 0.6669(9) 0.5901(4) 0.0964(15) Uani 1 1 d . . .
H18 H 0.2586 0.8067 0.5970 0.116 Uiso 1 1 calc R . .
C19 C 0.2841(4) 0.5523(8) 0.5002(3) 0.0747(11) Uani 1 1 d . . .
H19 H 0.2401 0.6176 0.4466 0.090 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
N1 0.0561(18) 0.066(2) 0.0620(18) -0.0027(16) -0.0003(15) 0.0097(17)
C1 0.058(2) 0.081(3) 0.075(3) 0.001(2) 0.0043(19) 0.004(2)
C2 0.070(3) 0.059(2) 0.075(2) -0.010(2) 0.002(2) 0.000(2)
O1 0.079(2) 0.077(2) 0.125(2) -0.012(2) -0.0086(16) -0.0067(18)
C3 0.063(3) 0.061(3) 0.098(3) -0.008(2) -0.007(2) 0.010(2)
C4 0.066(2) 0.053(2) 0.065(2) -0.0111(19) -0.0090(18) 0.0111(19)
C5 0.054(2) 0.072(3) 0.092(3) -0.003(2) -0.003(2) 0.008(2)
C6 0.060(2) 0.057(2) 0.081(3) -0.011(2) 0.001(2) 0.002(2)
C7 0.060(2) 0.055(3) 0.065(2) -0.0078(19) 0.0075(19) 0.0095(19)
C8 0.086(3) 0.064(3) 0.089(3) -0.006(3) -0.012(2) 0.017(3)
O2 0.237(5) 0.237(6) 0.122(3) -0.063(4) -0.091(3) 0.157(5)
O3 0.096(2) 0.102(2) 0.0770(19) -0.0142(17) 0.0174(15) 0.020(2)
C9 0.125(4) 0.164(5) 0.072(3) -0.039(3) 0.027(3) 0.014(4)
C10 0.061(3) 0.060(3) 0.105(3) -0.006(3) 0.009(2) 0.003(2)
O4 0.101(2) 0.073(2) 0.168(3) -0.002(2) 0.060(2) 0.016(2)
O5 0.0828(19) 0.075(2) 0.092(2) 0.0042(17) 0.0201(15) 0.0108(16)
C11 0.110(4) 0.105(4) 0.123(4) 0.011(4) 0.037(3) -0.002(3)
C12 0.064(2) 0.050(2) 0.073(2) -0.005(2) 0.0096(19) 0.0069(19)
C13 0.060(2) 0.058(3) 0.069(3) -0.006(2) 0.0093(19) 0.0053(19)
C14 0.058(2) 0.059(3) 0.065(2) -0.002(2) 0.0089(19) -0.004(2)
C15 0.069(3) 0.092(3) 0.071(3) -0.002(3) 0.007(2) -0.007(3)
C16 0.077(3) 0.127(5) 0.076(3) -0.003(3) 0.007(2) -0.026(3)
C17 0.089(4) 0.135(5) 0.089(4) -0.039(4) 0.018(3) -0.028(4)
C18 0.079(3) 0.095(4) 0.117(4) -0.041(3) 0.018(3) -0.007(3)
C19 0.070(3) 0.074(3) 0.081(3) -0.016(3) 0.009(2) 0.003(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
N1 C1 1.471(5) . ?
N1 C7 1.473(4) . ?
N1 C4 1.490(4) . ?
C1 C2 1.516(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.429(5) . ?
C2 C3 1.511(5) . ?
C2 H2 0.9800 . ?
O1 H1 0.8200 . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(5) . ?
C4 C8 1.525(5) . ?
C5 C6 1.513(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C10 1.490(5) . ?
C6 C7 1.549(5) . ?
C6 H6 0.9800 . ?
C7 C12 1.499(5) . ?
C7 H7 0.9800 . ?
C8 O2 1.167(5) . ?
C8 O3 1.275(5) . ?
O3 C9 1.468(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O4 1.198(5) . ?
C10 O5 1.329(5) . ?
O5 C11 1.440(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.326(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.463(5) . ?
C13 H13 0.9300 . ?
C14 C19 1.371(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(6) . ?
C18 H18 0.9300 . ?
C19 H19 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
C1 N1 C7 118.7(3) . . ?
C1 N1 C4 108.2(3) . . ?
C7 N1 C4 109.1(3) . . ?
N1 C1 C2 106.9(3) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
O1 C2 C3 114.1(3) . . ?
O1 C2 C1 110.6(3) . . ?
C3 C2 C1 102.2(3) . . ?
O1 C2 H2 109.9 . . ?
C3 C2 H2 109.9 . . ?
C1 C2 H2 109.9 . . ?
C2 O1 H1 109.5 . . ?
C2 C3 C4 104.1(3) . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 109.0 . . ?
N1 C4 C3 104.3(3) . . ?
N1 C4 C5 105.8(3) . . ?
C3 C4 C5 116.2(3) . . ?
N1 C4 C8 112.5(3) . . ?
C3 C4 C8 107.9(3) . . ?
C5 C4 C8 110.0(3) . . ?
C6 C5 C4 103.6(3) . . ?
C6 C5 H5A 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C10 C6 C5 114.7(3) . . ?
C10 C6 C7 113.9(3) . . ?
C5 C6 C7 102.9(3) . . ?
C10 C6 H6 108.3 . . ?
C5 C6 H6 108.3 . . ?
C7 C6 H6 108.3 . . ?
N1 C7 C12 117.0(3) . . ?
N1 C7 C6 101.2(3) . . ?
C12 C7 C6 111.8(3) . . ?
N1 C7 H7 108.8 . . ?
C12 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
O2 C8 O3 122.2(4) . . ?
O2 C8 C4 122.5(4) . . ?
O3 C8 C4 115.2(4) . . ?
C8 O3 C9 115.1(4) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O5 123.0(4) . . ?
O4 C10 C6 126.0(5) . . ?
O5 C10 C6 110.9(4) . . ?
C10 O5 C11 117.0(3) . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 122.9(4) . . ?
C13 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
C12 C13 C14 128.0(4) . . ?
C12 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C19 C14 C15 118.4(4) . . ?
C19 C14 C13 122.7(4) . . ?
C15 C14 C13 118.9(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 121.3(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.030
_database_code_depnum_ccdc_archive 'CCDC 961250'
#######################################################################
#
#                 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_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 N O4'
_chemical_formula_sum            'C19 H23 N O4'
_chemical_formula_weight         329.38

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   'P 21/n'

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

_cell_length_a                   10.2542(17)
_cell_length_b                   24.002(4)
_cell_length_c                   14.842(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.390(5)
_cell_angle_gamma                90.00
_cell_volume                     3538.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(1)
_cell_measurement_reflns_used    780
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      13.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5235
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(1)
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30056
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.13
_reflns_number_total             6296
_reflns_number_gt                2144
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART V5.625'
_computing_cell_refinement       'Bruker SMART V5.625'
_computing_data_reduction        'Bruker SAINT V6.28A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL  Rel. 6.12/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 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^)+(0.0501P)^2^] 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         6296
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2355
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001

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
N1 N 0.8460(4) 0.81767(15) 0.8689(3) 0.0601(11) Uani 1 1 d . . .
C1 C 0.8557(4) 0.84451(18) 0.9606(3) 0.0550(13) Uani 1 1 d . . .
H1 H 0.9508 0.8508 0.9914 0.066 Uiso 1 1 calc R . .
C2 C 0.7999(5) 0.79763(18) 1.0129(3) 0.0559(13) Uani 1 1 d . . .
H2 H 0.8678 0.7682 1.0299 0.067 Uiso 1 1 calc R . .
C3 C 0.6821(5) 0.7757(2) 0.9393(3) 0.0702(15) Uani 1 1 d . . .
H3A H 0.6028 0.7986 0.9348 0.084 Uiso 1 1 calc R . .
H3B H 0.6613 0.7376 0.9527 0.084 Uiso 1 1 calc R . .
C4 C 0.7304(5) 0.7788(2) 0.8492(3) 0.0591(13) Uani 1 1 d . . .
C5 C 0.6275(6) 0.8034(2) 0.7633(4) 0.0944(19) Uani 1 1 d . . .
H5A H 0.5992 0.7753 0.7155 0.113 Uiso 1 1 calc R . .
H5B H 0.5488 0.8176 0.7808 0.113 Uiso 1 1 calc R . .
C6 C 0.6992(7) 0.8485(3) 0.7300(4) 0.122(2) Uani 1 1 d . . .
H6A H 0.6508 0.8832 0.7302 0.146 Uiso 1 1 calc R . .
H6B H 0.7032 0.8408 0.6666 0.146 Uiso 1 1 calc R . .
C7 C 0.8366(6) 0.8541(2) 0.7895(4) 0.0813(17) Uani 1 1 d . . .
H7A H 0.9021 0.8433 0.7555 0.098 Uiso 1 1 calc R . .
H7B H 0.8538 0.8924 0.8098 0.098 Uiso 1 1 calc R . .
C8 C 0.7802(5) 0.89785(19) 0.9594(3) 0.0577(13) Uani 1 1 d . . .
H8 H 0.6892 0.8981 0.9290 0.069 Uiso 1 1 calc R . .
C9 C 0.8339(5) 0.94485(19) 0.9985(3) 0.0562(13) Uani 1 1 d . . .
H9 H 0.9249 0.9434 1.0285 0.067 Uiso 1 1 calc R . .
C10 C 0.7675(5) 0.99911(19) 1.0003(3) 0.0524(13) Uani 1 1 d . . .
C11 C 0.6401(5) 1.0111(2) 0.9487(3) 0.0638(14) Uani 1 1 d . . .
H11 H 0.5916 0.9838 0.9100 0.077 Uiso 1 1 calc R . .
C12 C 0.5815(5) 1.0626(2) 0.9528(4) 0.0738(16) Uani 1 1 d . . .
H12 H 0.4948 1.0698 0.9174 0.089 Uiso 1 1 calc R . .
C13 C 0.6527(6) 1.1029(2) 1.0094(4) 0.0763(16) Uani 1 1 d . . .
H13 H 0.6138 1.1376 1.0127 0.092 Uiso 1 1 calc R . .
C14 C 0.7800(6) 1.0926(2) 1.0609(4) 0.0791(17) Uani 1 1 d . . .
H14 H 0.8280 1.1202 1.0992 0.095 Uiso 1 1 calc R . .
C15 C 0.8374(5) 1.0410(2) 1.0561(3) 0.0664(15) Uani 1 1 d . . .
H15 H 0.9246 1.0343 1.0910 0.080 Uiso 1 1 calc R . .
C16 C 0.7656(7) 0.81874(19) 1.0998(4) 0.0625(15) Uani 1 1 d . . .
O1 O 0.6563(4) 0.82639(15) 1.1108(3) 0.0873(13) Uani 1 1 d . . .
O2 O 0.8805(4) 0.82904(14) 1.1645(3) 0.0860(11) Uani 1 1 d . . .
C17 C 0.8648(6) 0.8537(2) 1.2508(4) 0.122(2) Uani 1 1 d . . .
H17A H 0.8256 0.8901 1.2384 0.183 Uiso 1 1 calc R . .
H17B H 0.9513 0.8567 1.2941 0.183 Uiso 1 1 calc R . .
H17C H 0.8071 0.8306 1.2769 0.183 Uiso 1 1 calc R . .
C18 C 0.7736(6) 0.7219(2) 0.8226(4) 0.0680(15) Uani 1 1 d . . .
O3 O 0.7387(5) 0.67875(16) 0.8473(3) 0.1196(17) Uani 1 1 d . . .
O4 O 0.8559(4) 0.72540(14) 0.7675(3) 0.0871(12) Uani 1 1 d . . .
C19 C 0.8962(6) 0.6733(2) 0.7322(4) 0.109(2) Uani 1 1 d . . .
H19A H 0.9307 0.6484 0.7832 0.163 Uiso 1 1 calc R . .
H19B H 0.9648 0.6805 0.7000 0.163 Uiso 1 1 calc R . .
H19C H 0.8197 0.6566 0.6903 0.163 Uiso 1 1 calc R . .
N2 N 0.8138(3) 1.05412(13) 0.3916(2) 0.0469(10) Uani 1 1 d . . .
C20 C 0.8167(4) 1.02727(17) 0.4821(3) 0.0453(11) Uani 1 1 d . . .
H20 H 0.9098 1.0267 0.5199 0.054 Uiso 1 1 calc R . .
C21 C 0.7368(4) 1.07070(18) 0.5234(3) 0.0479(12) Uani 1 1 d . . .
H21 H 0.7913 1.1046 0.5378 0.058 Uiso 1 1 calc R . .
C22 C 0.6173(4) 1.08283(18) 0.4410(3) 0.0556(13) Uani 1 1 d . . .
H22A H 0.5754 1.1182 0.4486 0.067 Uiso 1 1 calc R . .
H22B H 0.5504 1.0535 0.4328 0.067 Uiso 1 1 calc R . .
C23 C 0.6840(4) 1.08472(18) 0.3597(3) 0.0508(12) Uani 1 1 d . . .
C24 C 0.6053(4) 1.05566(18) 0.2690(3) 0.0588(13) Uani 1 1 d . . .
H24A H 0.5160 1.0451 0.2739 0.071 Uiso 1 1 calc R . .
H24B H 0.5965 1.0803 0.2161 0.071 Uiso 1 1 calc R . .
C26 C 0.8284(4) 1.01812(19) 0.3152(3) 0.0593(13) Uani 1 1 d . . .
H26A H 0.8758 0.9842 0.3394 0.071 Uiso 1 1 calc R . .
H26B H 0.8788 1.0371 0.2770 0.071 Uiso 1 1 calc R . .
C27 C 0.7604(4) 0.96946(18) 0.4781(3) 0.0481(12) Uani 1 1 d . . .
H27 H 0.6681 0.9646 0.4550 0.058 Uiso 1 1 calc R . .
C28 C 0.8358(4) 0.92521(19) 0.5060(3) 0.0544(13) Uani 1 1 d . . .
H28 H 0.9267 0.9321 0.5319 0.065 Uiso 1 1 calc R . .
C29 C 0.7946(5) 0.86630(19) 0.5013(3) 0.0497(12) Uani 1 1 d . . .
C30 C 0.8929(5) 0.8261(2) 0.5295(3) 0.0665(14) Uani 1 1 d . . .
H30 H 0.9826 0.8367 0.5498 0.080 Uiso 1 1 calc R . .
C31 C 0.8591(6) 0.7703(2) 0.5278(4) 0.0804(17) Uani 1 1 d . . .
H31 H 0.9262 0.7436 0.5471 0.097 Uiso 1 1 calc R . .
C32 C 0.7285(7) 0.7540(2) 0.4981(4) 0.0789(17) Uani 1 1 d . . .
H32 H 0.7059 0.7165 0.4977 0.095 Uiso 1 1 calc R . .
C33 C 0.6297(5) 0.7936(2) 0.4685(3) 0.0724(16) Uani 1 1 d . . .
H33 H 0.5403 0.7826 0.4479 0.087 Uiso 1 1 calc R . .
C34 C 0.6622(5) 0.8492(2) 0.4692(3) 0.0601(14) Uani 1 1 d . . .
H34 H 0.5950 0.8755 0.4480 0.072 Uiso 1 1 calc R . .
C35 C 0.7022(5) 1.05095(18) 0.6107(3) 0.0508(13) Uani 1 1 d . . .
O5 O 0.5931(4) 1.04314(14) 0.6221(2) 0.0732(11) Uani 1 1 d . . .
O6 O 0.8157(3) 1.04402(13) 0.6779(2) 0.0709(10) Uani 1 1 d . . .
C36 C 0.7995(5) 1.0262(2) 0.7671(3) 0.106(2) Uani 1 1 d . . .
H36A H 0.7434 1.0524 0.7890 0.159 Uiso 1 1 calc R . .
H36B H 0.8861 1.0244 0.8106 0.159 Uiso 1 1 calc R . .
H36C H 0.7582 0.9901 0.7612 0.159 Uiso 1 1 calc R . .
C37 C 0.7200(5) 1.1449(2) 0.3410(4) 0.0571(13) Uani 1 1 d . . .
O7 O 0.7003(4) 1.18423(14) 0.3840(3) 0.0910(13) Uani 1 1 d . . .
O8 O 0.7811(4) 1.14865(13) 0.2723(2) 0.0865(12) Uani 1 1 d . . .
C38 C 0.8186(6) 1.20372(19) 0.2491(4) 0.095(2) Uani 1 1 d . . .
H38A H 0.7406 1.2227 0.2129 0.143 Uiso 1 1 calc R . .
H38B H 0.8850 1.2009 0.2137 0.143 Uiso 1 1 calc R . .
H38C H 0.8551 1.2243 0.3052 0.143 Uiso 1 1 calc R . .
C25 C 0.6867(5) 1.0046(2) 0.2583(3) 0.0702(15) Uani 1 1 d . . .
H25A H 0.6856 0.9985 0.1935 0.084 Uiso 1 1 calc R . .
H25B H 0.6519 0.9717 0.2823 0.084 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
N1 0.075(3) 0.050(2) 0.056(3) 0.002(2) 0.018(2) 0.000(2)
C1 0.057(3) 0.048(3) 0.060(4) -0.005(3) 0.015(3) 0.004(3)
C2 0.066(4) 0.047(3) 0.055(3) 0.004(3) 0.016(3) -0.001(3)
C3 0.078(4) 0.057(3) 0.079(4) -0.003(3) 0.025(3) 0.001(3)
C4 0.067(4) 0.054(3) 0.052(3) 0.005(3) 0.008(3) 0.003(3)
C5 0.105(5) 0.085(4) 0.081(5) 0.016(4) -0.002(4) 0.015(4)
C6 0.118(6) 0.148(7) 0.095(5) 0.058(5) 0.018(5) 0.022(5)
C7 0.117(5) 0.063(4) 0.073(4) 0.005(3) 0.041(4) 0.006(4)
C8 0.062(3) 0.056(3) 0.052(3) -0.004(3) 0.008(3) -0.002(3)
C9 0.062(3) 0.060(3) 0.044(3) -0.001(3) 0.008(2) -0.004(3)
C10 0.074(4) 0.041(3) 0.045(3) 0.001(3) 0.020(3) -0.003(3)
C11 0.072(4) 0.050(3) 0.065(4) -0.001(3) 0.009(3) 0.003(3)
C12 0.076(4) 0.061(4) 0.082(4) 0.006(3) 0.015(3) 0.006(3)
C13 0.100(5) 0.052(4) 0.083(5) 0.001(3) 0.034(4) 0.003(4)
C14 0.117(5) 0.052(4) 0.068(4) -0.011(3) 0.023(4) -0.005(4)
C15 0.079(4) 0.056(4) 0.060(4) -0.006(3) 0.010(3) -0.001(3)
C16 0.086(5) 0.044(3) 0.057(4) 0.007(3) 0.018(4) 0.005(3)
O1 0.093(3) 0.095(3) 0.085(3) 0.001(2) 0.044(3) 0.015(2)
O2 0.107(3) 0.084(3) 0.065(3) -0.010(2) 0.017(2) 0.008(2)
C17 0.177(7) 0.106(5) 0.088(5) -0.042(4) 0.042(5) -0.001(5)
C18 0.094(5) 0.062(4) 0.047(4) 0.007(3) 0.017(3) 0.002(4)
O3 0.198(5) 0.057(3) 0.129(4) 0.009(3) 0.089(3) -0.005(3)
O4 0.141(4) 0.053(2) 0.081(3) 0.003(2) 0.052(3) 0.006(2)
C19 0.171(6) 0.074(4) 0.092(5) -0.015(4) 0.057(4) 0.015(4)
N2 0.056(3) 0.040(2) 0.047(3) -0.0018(19) 0.019(2) 0.002(2)
C20 0.048(3) 0.044(3) 0.046(3) 0.003(2) 0.014(2) -0.001(2)
C21 0.054(3) 0.046(3) 0.045(3) 0.000(2) 0.014(3) -0.002(2)
C22 0.057(3) 0.051(3) 0.057(3) 0.001(2) 0.010(3) 0.005(3)
C23 0.053(3) 0.052(3) 0.044(3) -0.001(2) 0.006(3) 0.000(3)
C24 0.063(3) 0.059(3) 0.048(3) -0.009(3) 0.002(3) -0.001(3)
C26 0.071(4) 0.056(3) 0.054(3) 0.002(3) 0.023(3) 0.004(3)
C27 0.043(3) 0.050(3) 0.049(3) -0.001(2) 0.007(2) -0.001(2)
C28 0.051(3) 0.051(3) 0.061(3) 0.003(3) 0.014(2) 0.000(3)
C29 0.050(3) 0.051(3) 0.049(3) 0.008(2) 0.015(3) 0.001(3)
C30 0.064(4) 0.054(4) 0.079(4) 0.003(3) 0.013(3) 0.004(3)
C31 0.097(5) 0.050(4) 0.093(5) 0.005(3) 0.022(4) 0.007(3)
C32 0.107(5) 0.040(3) 0.089(4) -0.003(3) 0.025(4) -0.008(4)
C33 0.075(4) 0.060(4) 0.079(4) 0.000(3) 0.012(3) -0.012(3)
C34 0.060(4) 0.047(3) 0.072(4) 0.002(3) 0.014(3) 0.002(3)
C35 0.051(4) 0.048(3) 0.050(4) -0.001(2) 0.006(3) 0.002(3)
O5 0.065(2) 0.096(3) 0.061(2) 0.0079(19) 0.021(2) -0.005(2)
O6 0.075(3) 0.081(3) 0.053(2) 0.0139(19) 0.009(2) 0.0056(19)
C36 0.142(6) 0.117(5) 0.056(4) 0.043(4) 0.017(4) 0.008(4)
C37 0.068(4) 0.059(4) 0.042(3) 0.006(3) 0.009(3) 0.001(3)
O7 0.147(4) 0.053(2) 0.084(3) -0.015(2) 0.049(3) 0.002(2)
O8 0.153(4) 0.049(2) 0.073(3) -0.0004(19) 0.058(3) -0.011(2)
C38 0.166(6) 0.052(4) 0.081(4) 0.007(3) 0.054(4) -0.024(4)
C25 0.092(4) 0.065(4) 0.052(3) -0.013(3) 0.014(3) -0.004(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
N1 C7 1.452(5) . ?
N1 C4 1.481(5) . ?
N1 C1 1.486(5) . ?
C1 C8 1.494(5) . ?
C1 C2 1.554(6) . ?
C2 C16 1.506(6) . ?
C2 C3 1.509(6) . ?
C3 C4 1.538(6) . ?
C4 C18 1.518(7) . ?
C4 C5 1.556(6) . ?
C5 C6 1.460(7) . ?
C6 C7 1.471(7) . ?
C8 C9 1.324(5) . ?
C9 C10 1.473(6) . ?
C10 C11 1.371(6) . ?
C10 C15 1.385(6) . ?
C11 C12 1.383(6) . ?
C12 C13 1.366(6) . ?
C13 C14 1.361(6) . ?
C14 C15 1.380(6) . ?
C16 O1 1.186(5) . ?
C16 O2 1.345(6) . ?
O2 C17 1.456(6) . ?
C18 O3 1.183(5) . ?
C18 O4 1.316(6) . ?
O4 C19 1.454(5) . ?
N2 C26 1.462(5) . ?
N2 C20 1.484(5) . ?
N2 C23 1.490(5) . ?
C20 C27 1.499(5) . ?
C20 C21 1.543(5) . ?
C21 C35 1.503(6) . ?
C21 C22 1.528(5) . ?
C22 C23 1.529(5) . ?
C23 C37 1.533(6) . ?
C23 C24 1.552(5) . ?
C24 C25 1.513(5) . ?
C26 C25 1.523(5) . ?
C27 C28 1.318(5) . ?
C28 C29 1.472(6) . ?
C29 C30 1.383(5) . ?
C29 C34 1.384(5) . ?
C30 C31 1.382(6) . ?
C31 C32 1.358(6) . ?
C32 C33 1.379(6) . ?
C33 C34 1.375(6) . ?
C35 O5 1.187(5) . ?
C35 O6 1.343(5) . ?
O6 C36 1.438(5) . ?
C37 O7 1.185(5) . ?
C37 O8 1.325(5) . ?
O8 C38 1.442(5) . ?

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
C7 N1 C4 109.3(4) . . ?
C7 N1 C1 117.3(4) . . ?
C4 N1 C1 108.8(4) . . ?
N1 C1 C8 116.3(4) . . ?
N1 C1 C2 101.2(3) . . ?
C8 C1 C2 111.9(4) . . ?
C16 C2 C3 115.0(4) . . ?
C16 C2 C1 112.2(4) . . ?
C3 C2 C1 102.7(4) . . ?
C2 C3 C4 103.9(4) . . ?
N1 C4 C18 110.3(4) . . ?
N1 C4 C3 105.9(4) . . ?
C18 C4 C3 111.1(4) . . ?
N1 C4 C5 105.6(4) . . ?
C18 C4 C5 108.1(4) . . ?
C3 C4 C5 115.6(4) . . ?
C6 C5 C4 105.3(5) . . ?
C5 C6 C7 110.6(5) . . ?
N1 C7 C6 107.0(5) . . ?
C9 C8 C1 124.5(4) . . ?
C8 C9 C10 128.1(5) . . ?
C11 C10 C15 117.5(5) . . ?
C11 C10 C9 123.8(4) . . ?
C15 C10 C9 118.8(5) . . ?
C10 C11 C12 121.8(5) . . ?
C13 C12 C11 119.2(5) . . ?
C14 C13 C12 120.5(5) . . ?
C13 C14 C15 119.7(5) . . ?
C14 C15 C10 121.3(5) . . ?
O1 C16 O2 124.3(5) . . ?
O1 C16 C2 126.9(6) . . ?
O2 C16 C2 108.8(5) . . ?
C16 O2 C17 115.7(4) . . ?
O3 C18 O4 122.6(5) . . ?
O3 C18 C4 125.2(6) . . ?
O4 C18 C4 112.2(5) . . ?
C18 O4 C19 116.9(4) . . ?
C26 N2 C20 117.5(3) . . ?
C26 N2 C23 107.5(3) . . ?
C20 N2 C23 108.5(3) . . ?
N2 C20 C27 116.5(3) . . ?
N2 C20 C21 99.9(3) . . ?
C27 C20 C21 113.8(4) . . ?
C35 C21 C22 115.8(4) . . ?
C35 C21 C20 113.0(4) . . ?
C22 C21 C20 102.2(3) . . ?
C21 C22 C23 102.1(3) . . ?
N2 C23 C22 105.9(3) . . ?
N2 C23 C37 106.6(4) . . ?
C22 C23 C37 110.2(4) . . ?
N2 C23 C24 106.5(3) . . ?
C22 C23 C24 115.6(4) . . ?
C37 C23 C24 111.3(4) . . ?
C25 C24 C23 105.9(4) . . ?
N2 C26 C25 106.7(3) . . ?
C28 C27 C20 122.9(4) . . ?
C27 C28 C29 128.3(4) . . ?
C30 C29 C34 118.4(4) . . ?
C30 C29 C28 118.5(4) . . ?
C34 C29 C28 123.1(4) . . ?
C31 C30 C29 120.7(5) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 119.6(5) . . ?
C34 C33 C32 120.6(5) . . ?
C33 C34 C29 120.3(5) . . ?
O5 C35 O6 123.3(5) . . ?
O5 C35 C21 127.2(4) . . ?
O6 C35 C21 109.5(4) . . ?
C35 O6 C36 116.3(4) . . ?
O7 C37 O8 122.5(5) . . ?
O7 C37 C23 124.9(5) . . ?
O8 C37 C23 112.6(4) . . ?
C37 O8 C38 116.8(4) . . ?
C24 C25 C26 104.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 961570'