# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'El Kaim, Laurent'
'Grimaud, Laurence'
'Miranda, Luis'
'Azarte, Martha'
'Le Goff, Xavier'

_publ_contact_author_name        'Dr Laurent El Kaim'
_publ_contact_author_address     
;
UMR 7652 (Ecole Polytechnique/ENSTA/CNRS),
Laboratoire Chimie et Procacdacs,
Ecole Nationale Supacrieure des Techniques Avancaces,
32 Bd Victor,
75015 Paris,
France.
;
_publ_contact_author_email       laurent.elkaim@ensta.fr
_publ_contact_author_phone       0033145525537
_publ_contact_author_fax         0033145528322

_publ_contact_letter             
;
Please consider this CIF submission for publication as a new structure
paper in CHEMICAL COMMUNICATION. The figures, chemical
structure diagram (scheme), Transfert of Copyright Agreement form and
structure factors will be sent on receipt of your acknowledgement letter
;
_publ_section_title              
;
Straightforward four-component access to spiroindolines.

;

_publ_section_exptl_prep         
;All structures were solved using SIR97 (Altomare et al.) and refined with
SHELXL97 (Sheldrick). Figures were drawn with Platon (Spek, 1990).
;

_publ_section_references         
;Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of G\\"ottingen, Germany, 1997.

Sluis, P. v.d., Spek, A.L. (1990). Acta Cryst. A46, 194-201.

Spek, A.L. (1990). Acta Cryst. A46, C-34.

Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7
;

# Attachment '- 2011_elkaim_chem_comm.cif'

_audit_creation_date             2011-05-18

#==================================================================

# compound 2f
data_mm77
_database_code_depnum_ccdc_archive 'CCDC 826778'
#TrackingRef '- 2011_elkaim_chem_comm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 N4 O4'
_chemical_formula_sum            'C26 H28 N4 O4'
_chemical_formula_weight         460.52

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   'Pbca '

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

_cell_length_a                   13.237(1)
_cell_length_b                   14.763(1)
_cell_length_c                   24.055(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4700.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_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            33090
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5373
_reflns_number_gt                4184
_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^)+(0.0619P)^2^+2.7883P] 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         5373
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.28507(9) 0.35351(9) 0.24540(5) 0.0380(3) Uani 1 1 d . . .
O2 O 0.12787(12) 0.08857(9) 0.19123(6) 0.0496(4) Uani 1 1 d . . .
O3 O 0.47321(14) 0.41166(18) -0.01719(8) 0.0800(6) Uani 1 1 d . . .
O4 O 0.4166(3) 0.28273(16) -0.04139(10) 0.1329(13) Uani 1 1 d . . .
N1 N -0.00191(12) 0.51563(11) 0.22698(7) 0.0356(4) Uani 1 1 d . . .
H1N H -0.0467(16) 0.5387(14) 0.2516(9) 0.043 Uiso 1 1 d . . .
N2 N 0.12773(10) 0.41454(9) 0.25967(6) 0.0282(3) Uani 1 1 d . . .
N3 N 0.11327(11) 0.23927(9) 0.18507(6) 0.0321(3) Uani 1 1 d . . .
N4 N 0.41790(18) 0.34675(16) -0.01097(8) 0.0608(6) Uani 1 1 d . . .
C1 C 0.00659(12) 0.54386(12) 0.17242(8) 0.0319(4) Uani 1 1 d . . .
C2 C -0.01711(14) 0.62824(13) 0.15069(9) 0.0393(4) Uani 1 1 d . . .
H2 H -0.0446 0.6744 0.1737 0.047 Uiso 1 1 calc R . .
C3 C 0.00018(15) 0.64360(14) 0.09507(10) 0.0444(5) Uani 1 1 d . . .
H3 H -0.0151 0.7013 0.0798 0.053 Uiso 1 1 calc R . .
C4 C 0.03946(16) 0.57676(15) 0.06093(9) 0.0444(5) Uani 1 1 d . . .
H4 H 0.0520 0.5891 0.0228 0.053 Uiso 1 1 calc R . .
C5 C 0.06053(14) 0.49109(14) 0.08275(8) 0.0382(4) Uani 1 1 d . . .
H5 H 0.0857 0.4444 0.0594 0.046 Uiso 1 1 calc R . .
C6 C 0.04440(12) 0.47491(12) 0.13853(7) 0.0299(4) Uani 1 1 d . . .
C7 C 0.04798(12) 0.38797(11) 0.17206(7) 0.0281(4) Uani 1 1 d . . .
C8 C 0.02924(12) 0.42250(11) 0.23239(7) 0.0285(4) Uani 1 1 d . . .
H8 H -0.0232 0.3854 0.2518 0.034 Uiso 1 1 calc R . .
C9 C 0.19809(12) 0.36861(11) 0.23089(7) 0.0280(4) Uani 1 1 d . . .
C10 C 0.14921(12) 0.33374(11) 0.17610(7) 0.0269(3) Uani 1 1 d . . .
C11 C 0.00214(14) 0.23163(13) 0.18219(9) 0.0393(4) Uani 1 1 d . . .
H11A H -0.0276 0.2273 0.2199 0.047 Uiso 1 1 calc R . .
H11B H -0.0183 0.1778 0.1603 0.047 Uiso 1 1 calc R . .
C12 C -0.03033(14) 0.31783(12) 0.15369(9) 0.0370(4) Uani 1 1 d . . .
H12A H -0.0990 0.3358 0.1656 0.044 Uiso 1 1 calc R . .
H12B H -0.0298 0.3104 0.1128 0.044 Uiso 1 1 calc R . .
C13 C 0.13929(12) 0.44513(12) 0.31770(7) 0.0302(4) Uani 1 1 d . . .
H13 H 0.0754 0.4772 0.3279 0.036 Uiso 1 1 calc R . .
C14 C 0.22455(17) 0.51277(17) 0.32509(9) 0.0529(6) Uani 1 1 d . . .
H14A H 0.2128 0.5661 0.3010 0.064 Uiso 1 1 calc R . .
H14B H 0.2894 0.4847 0.3140 0.064 Uiso 1 1 calc R . .
C15 C 0.2299(2) 0.5428(2) 0.38602(11) 0.0713(9) Uani 1 1 d . . .
H15A H 0.2879 0.5844 0.3910 0.086 Uiso 1 1 calc R . .
H15B H 0.1675 0.5761 0.3958 0.086 Uiso 1 1 calc R . .
C16 C 0.24193(19) 0.4623(3) 0.42481(10) 0.0788(10) Uani 1 1 d . . .
H16A H 0.3072 0.4318 0.4173 0.095 Uiso 1 1 calc R . .
H16B H 0.2427 0.4837 0.4638 0.095 Uiso 1 1 calc R . .
C17 C 0.1571(2) 0.39592(19) 0.41704(9) 0.0630(7) Uani 1 1 d . . .
H17A H 0.0928 0.4246 0.4284 0.076 Uiso 1 1 calc R . .
H17B H 0.1685 0.3427 0.4413 0.076 Uiso 1 1 calc R . .
C18 C 0.14859(18) 0.36448(15) 0.35674(9) 0.0472(5) Uani 1 1 d . . .
H18A H 0.2091 0.3286 0.3467 0.057 Uiso 1 1 calc R . .
H18B H 0.0886 0.3250 0.3526 0.057 Uiso 1 1 calc R . .
C19 C 0.17005(15) 0.16314(12) 0.18792(8) 0.0373(4) Uani 1 1 d . . .
C20 C 0.28284(15) 0.16726(15) 0.18548(10) 0.0477(5) Uani 1 1 d . . .
H20A H 0.3114 0.1268 0.2137 0.071 Uiso 1 1 calc R . .
H20B H 0.3052 0.2295 0.1926 0.071 Uiso 1 1 calc R . .
H20C H 0.3058 0.1482 0.1486 0.071 Uiso 1 1 calc R . .
C21 C 0.21687(12) 0.34087(11) 0.12562(7) 0.0274(4) Uani 1 1 d . . .
C22 C 0.20495(16) 0.28092(13) 0.08117(8) 0.0398(4) Uani 1 1 d . . .
H22 H 0.1517 0.2378 0.0819 0.048 Uiso 1 1 calc R . .
C23 C 0.26957(19) 0.28361(14) 0.03631(8) 0.0479(5) Uani 1 1 d . . .
H23 H 0.2627 0.2415 0.0067 0.057 Uiso 1 1 calc R . .
C24 C 0.34417(16) 0.34840(14) 0.03518(8) 0.0404(5) Uani 1 1 d . . .
C25 C 0.35461(14) 0.41229(13) 0.07656(8) 0.0362(4) Uani 1 1 d . . .
H25 H 0.4044 0.4584 0.0739 0.043 Uiso 1 1 calc R . .
C26 C 0.29073(12) 0.40760(12) 0.12210(7) 0.0301(4) Uani 1 1 d . . .
H26 H 0.2975 0.4505 0.1513 0.036 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 0.0240(6) 0.0554(8) 0.0346(7) -0.0048(6) -0.0024(5) 0.0104(6)
O2 0.0616(9) 0.0273(7) 0.0600(10) 0.0034(6) 0.0294(8) 0.0012(6)
O3 0.0547(10) 0.142(2) 0.0437(10) 0.0110(11) 0.0123(8) -0.0128(12)
O4 0.237(3) 0.0766(15) 0.0853(17) -0.0176(13) 0.104(2) 0.0075(18)
N1 0.0340(8) 0.0357(8) 0.0371(9) -0.0040(7) 0.0005(7) 0.0117(7)
N2 0.0231(6) 0.0340(7) 0.0274(7) -0.0043(6) -0.0008(5) 0.0036(6)
N3 0.0297(7) 0.0246(7) 0.0419(9) -0.0007(6) 0.0066(6) -0.0004(6)
N4 0.0777(15) 0.0724(14) 0.0323(10) 0.0108(10) 0.0160(10) 0.0214(12)
C1 0.0237(8) 0.0318(9) 0.0402(10) -0.0021(8) -0.0071(7) 0.0004(7)
C2 0.0357(10) 0.0301(9) 0.0521(12) -0.0039(9) -0.0094(9) 0.0044(8)
C3 0.0400(10) 0.0356(10) 0.0574(13) 0.0100(9) -0.0119(10) 0.0014(8)
C4 0.0427(11) 0.0512(12) 0.0393(11) 0.0095(9) -0.0060(9) 0.0025(9)
C5 0.0380(10) 0.0416(10) 0.0351(10) -0.0010(8) -0.0053(8) 0.0057(8)
C6 0.0248(8) 0.0307(8) 0.0342(9) -0.0023(7) -0.0070(7) 0.0007(7)
C7 0.0234(8) 0.0289(8) 0.0321(9) -0.0030(7) -0.0031(6) 0.0014(6)
C8 0.0222(7) 0.0303(8) 0.0331(9) -0.0023(7) -0.0007(6) 0.0022(6)
C9 0.0251(8) 0.0309(8) 0.0281(9) -0.0005(7) 0.0015(6) 0.0030(7)
C10 0.0251(8) 0.0241(7) 0.0316(9) -0.0025(7) 0.0000(7) 0.0002(6)
C11 0.0314(9) 0.0325(9) 0.0541(12) -0.0045(9) 0.0013(8) -0.0059(7)
C12 0.0291(9) 0.0350(9) 0.0470(11) -0.0085(8) -0.0075(8) -0.0030(7)
C13 0.0265(8) 0.0384(9) 0.0259(8) -0.0046(7) 0.0017(7) 0.0017(7)
C14 0.0494(12) 0.0695(15) 0.0399(11) -0.0194(11) 0.0135(9) -0.0241(11)
C15 0.0541(14) 0.109(2) 0.0507(14) -0.0415(16) 0.0159(11) -0.0371(15)
C16 0.0460(13) 0.156(3) 0.0341(12) -0.0313(17) -0.0081(10) 0.0290(17)
C17 0.0749(17) 0.0840(18) 0.0301(11) 0.0065(11) 0.0008(11) 0.0244(15)
C18 0.0562(13) 0.0487(12) 0.0368(11) 0.0049(9) 0.0046(9) 0.0107(10)
C19 0.0445(10) 0.0296(9) 0.0377(10) 0.0040(8) 0.0158(8) 0.0056(8)
C20 0.0433(11) 0.0422(11) 0.0575(14) 0.0119(10) 0.0148(10) 0.0153(9)
C21 0.0287(8) 0.0261(8) 0.0275(8) -0.0018(7) -0.0017(7) 0.0035(7)
C22 0.0550(12) 0.0321(9) 0.0324(10) -0.0056(8) -0.0006(9) -0.0056(9)
C23 0.0767(16) 0.0395(11) 0.0275(10) -0.0083(8) 0.0027(10) 0.0033(10)
C24 0.0512(11) 0.0440(11) 0.0260(9) 0.0049(8) 0.0073(8) 0.0134(9)
C25 0.0313(9) 0.0432(10) 0.0340(10) 0.0046(8) 0.0012(7) 0.0009(8)
C26 0.0270(8) 0.0314(9) 0.0321(9) -0.0034(7) -0.0005(7) 0.0017(7)

_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 C9 1.224(2) . ?
O2 C19 1.237(2) . ?
O3 N4 1.215(3) . ?
O4 N4 1.195(3) . ?
N1 C1 1.382(2) . ?
N1 C8 1.441(2) . ?
N1 H1N 0.90(2) . ?
N2 C9 1.344(2) . ?
N2 C8 1.464(2) . ?
N2 C13 1.475(2) . ?
N3 C19 1.354(2) . ?
N3 C11 1.477(2) . ?
N3 C10 1.489(2) . ?
N4 C24 1.478(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.397(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(2) . ?
C7 C12 1.530(2) . ?
C7 C8 1.558(2) . ?
C7 C10 1.564(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.556(2) . ?
C10 C21 1.512(2) . ?
C11 C12 1.508(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(3) . ?
C13 C18 1.522(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.495(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.391(2) . ?
C21 C22 1.397(2) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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 C8 110.51(15) . . ?
C1 N1 H1N 124.1(14) . . ?
C8 N1 H1N 119.2(14) . . ?
C9 N2 C8 115.25(14) . . ?
C9 N2 C13 124.75(14) . . ?
C8 N2 C13 119.46(13) . . ?
C19 N3 C11 119.47(15) . . ?
C19 N3 C10 127.40(14) . . ?
C11 N3 C10 112.51(13) . . ?
O4 N4 O3 123.8(2) . . ?
O4 N4 C24 117.6(2) . . ?
O3 N4 C24 118.5(2) . . ?
N1 C1 C2 127.63(18) . . ?
N1 C1 C6 111.33(16) . . ?
C2 C1 C6 121.03(18) . . ?
C3 C2 C1 118.48(19) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.43(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.42(18) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 119.80(17) . . ?
C5 C6 C7 131.22(16) . . ?
C1 C6 C7 108.51(16) . . ?
C6 C7 C12 113.45(14) . . ?
C6 C7 C8 102.33(13) . . ?
C12 C7 C8 112.48(15) . . ?
C6 C7 C10 119.54(14) . . ?
C12 C7 C10 104.59(13) . . ?
C8 C7 C10 104.24(13) . . ?
N1 C8 N2 111.82(14) . . ?
N1 C8 C7 105.87(14) . . ?
N2 C8 C7 104.45(13) . . ?
N1 C8 H8 111.5 . . ?
N2 C8 H8 111.5 . . ?
C7 C8 H8 111.5 . . ?
O1 C9 N2 126.65(16) . . ?
O1 C9 C10 124.94(15) . . ?
N2 C9 C10 108.37(13) . . ?
N3 C10 C21 111.75(13) . . ?
N3 C10 C9 108.66(14) . . ?
C21 C10 C9 114.26(13) . . ?
N3 C10 C7 102.39(12) . . ?
C21 C10 C7 114.95(14) . . ?
C9 C10 C7 103.86(13) . . ?
N3 C11 C12 103.93(14) . . ?
N3 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
N3 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C11 C12 C7 104.29(14) . . ?
C11 C12 H12A 110.9 . . ?
C7 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C7 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N2 C13 C14 112.93(14) . . ?
N2 C13 C18 110.67(15) . . ?
C14 C13 C18 112.48(17) . . ?
N2 C13 H13 106.8 . . ?
C14 C13 H13 106.8 . . ?
C18 C13 H13 106.8 . . ?
C13 C14 C15 109.69(17) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.5(2) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.84(19) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 111.8(2) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 110.76(19) . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O2 C19 N3 119.44(18) . . ?
O2 C19 C20 119.30(17) . . ?
N3 C19 C20 121.24(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.79(16) . . ?
C26 C21 C10 120.97(15) . . ?
C22 C21 C10 120.24(16) . . ?
C23 C22 C21 120.74(19) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 118.78(18) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 122.27(18) . . ?
C23 C24 N4 118.52(19) . . ?
C25 C24 N4 119.2(2) . . ?
C24 C25 C26 118.39(18) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 120.84(17) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.042
#===END