# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/215

data_njcx_r

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
4-phenil-4-(N-ciclohexyl)imidoyl-6-(4-methylphenyl)-
2-methoxi-3,4-dihydropyridin
;
_chemical_name_common             ?
_chemical_formula_moiety          'C26 H30 N2 O'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C26 H30 N2 O'
_chemical_formula_weight          386.52
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    p_b_c_21

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

_cell_length_a                    6.632(2)
_cell_length_b                    19.859(2)
_cell_length_c                    34.049(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4484.1(15)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       15
_cell_measurement_theta_max       20

_exptl_crystal_description        'prismatic'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.4
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       none
_exptl_crystal_density_diffrn     1.145
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1664
_exptl_absorpt_coefficient_mu     0.069
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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        'Nonius CAD-4 diffractometer'
_diffrn_measurement_method        \w-2\Q
_diffrn_standards_number          3
_diffrn_standards_interval_count  200
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         3.39
_diffrn_reflns_number             4015
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.1501
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.20
_diffrn_reflns_theta_max          24.98
_reflns_number_total              4015
_reflns_number_gt                 1368
_reflns_threshold_expression      I2\s(I)

_computing_data_collection
;
CAD-4 Diffractometer Control Software (Enraf-Nonius, 1994)
;
_computing_cell_refinement        'CRYSDA (Beurkens et al., 1992)'
_computing_data_reduction         'REFLEX (Garc\'ia-Granda et al., 1998)'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Xtal_GX (Hall & Boulay, 1995)'
_computing_publication_material
;
 SHELXL-97 (Sheldrick, 1997). All calculations made at the University of
 Oviedo on the Scientific Computer Center and X-Ray group DEC/AXP-computers
;

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 12 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 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^)+(0.1145P)^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     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4003
_refine_ls_number_parameters      592
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.2450
_refine_ls_R_factor_gt            0.0591
_refine_ls_wR_factor_ref          0.2829
_refine_ls_wR_factor_gt           0.1485
_refine_ls_goodness_of_fit_all    1.029
_refine_ls_goodness_of_fit_ref    1.306
_refine_ls_restrained_S_all       1.217
_refine_ls_restrained_S_obs       1.305
_refine_ls_shift/su_max          -0.017
_refine_ls_shift/su_mean          0.002

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
C1 C 0.3096(21) 0.7186(6) 0.3608(4) 0.059(4) Uani 1 d . .
C2 C 0.1429(22) 0.7076(7) 0.3319(4) 0.067(4) Uani 1 d . .
H21 H 0.0226(213) 0.6831(63) 0.3423(39) 0.101(5) Uiso 1 d . .
H22 H 0.0890(178) 0.7598(65) 0.3234(40) 0.101(5) Uiso 1 d . .
C3 C 0.2310(19) 0.6728(5) 0.2960(4) 0.060(3) Uani 1 d . .
C4 C 0.3662(20) 0.6146(6) 0.3109(4) 0.062(3) Uani 1 d . .
H41 H 0.3484(193) 0.5769(63) 0.2888(41) 0.101(5) Uiso 1 d . .
C5 C 0.4711(21) 0.6205(6) 0.3443(4) 0.061(4) Uani 1 d . .
N1 N 0.4585(14) 0.6789(4) 0.3675(3) 0.056(3) Uani 1 d . .
C6 C 0.6073(18) 0.5688(5) 0.3586(4) 0.055(3) Uani 1 d . .
C7 C 0.5973(22) 0.5014(7) 0.3464(4) 0.065(4) Uani 1 d . .
H71 H 0.4505(196) 0.4911(59) 0.3329(34) 0.101(5) Uiso 1 d . .
C8 C 0.7441(22) 0.4558(6) 0.3566(4) 0.063(4) Uani 1 d . .
H81 H 0.7270(210) 0.4077(65) 0.3509(43) 0.101(5) Uiso 1 d . .
C9 C 0.9064(21) 0.4749(7) 0.3801(5) 0.066(4) Uani 1 d . .
C10 C 0.9181(21) 0.5406(7) 0.3930(4) 0.064(4) Uani 1 d . .
H101 H 1.0262(196) 0.5560(63) 0.4060(43) 0.101(5) Uiso 1 d . .
C11 C 0.7721(21) 0.5875(6) 0.3835(4) 0.064(4) Uani 1 d . .
H111 H 0.7868(188) 0.6264(60) 0.3952(38) 0.101(5) Uiso 1 d . .
C12 C 1.0734(21) 0.4251(6) 0.3905(4) 0.091(6) Uani 1 d . .
H121 H 1.1801(93) 0.4468(17) 0.3971(26) 0.101(5) Uiso 1 calc R .
H122 H 1.0991(94) 0.4002(35) 0.3704(17) 0.101(5) Uiso 1 calc R .
H123 H 1.0350(63) 0.4002(35) 0.4097(22) 0.101(5) Uiso 1 calc R .
C13 C 0.0640(17) 0.6449(5) 0.2694(4) 0.056(3) Uani 1 d . .
C14 C 0.0127(19) 0.6804(7) 0.2359(4) 0.066(4) Uani 1 d . .
H141 H 0.0829(19) 0.7197(7) 0.2300(4) 0.101(5) Uiso 1 calc R .
C15 C -0.1443(22) 0.6589(6) 0.2100(4) 0.075(4) Uani 1 d . .
H151 H -0.1836(22) 0.6842(6) 0.1883(4) 0.101(5) Uiso 1 calc R .
C16 C -0.2360(22) 0.5969(9) 0.2193(5) 0.080(5) Uani 1 d . .
H161 H -0.3301(22) 0.5792(9) 0.2019(5) 0.101(5) Uiso 1 calc R .
C17 C -0.1935(24) 0.5621(8) 0.2523(5) 0.080(5) Uani 1 d . .
H171 H -0.2543(194) 0.5252(70) 0.2507(45) 0.101(5) Uiso 1 d . .
C18 C -0.0412(21) 0.5863(6) 0.2782(4) 0.069(4) Uani 1 d . .
H181 H -0.0120(21) 0.5628(6) 0.3011(4) 0.101(5) Uiso 1 calc R .
C19 C 0.3768(23) 0.7177(8) 0.2731(5) 0.070(4) Uani 1 d . .
H191 H 0.4331(192) 0.6957(61) 0.2477(41) 0.101(5) Uiso 1 d . .
N2 N 0.3993(14) 0.7772(5) 0.2821(3) 0.060(3) Uani 1 d . .
C20 C 0.5502(21) 0.8147(6) 0.2587(4) 0.064(4) Uani 1 d . .
H201 H 0.6046(21) 0.7856(6) 0.2380(4) 0.101(5) Uiso 1 calc R .
C21 C 0.7111(24) 0.8357(9) 0.2850(6) 0.123(7) Uani 1 d . .
H211 H 0.7759(24) 0.7962(9) 0.2960(6) 0.101(5) Uiso 1 calc R .
H212 H 0.6543(24) 0.8616(9) 0.3065(6) 0.101(5) Uiso 1 calc R .
C22 C 0.8702(27) 0.8790(10) 0.2633(6) 0.128(7) Uani 1 d . .
H221 H 0.9725(27) 0.8931(10) 0.2819(6) 0.101(5) Uiso 1 calc R .
H222 H 0.9356(27) 0.8515(10) 0.2434(6) 0.101(5) Uiso 1 calc R .
C23 C 0.7867(32) 0.9366(9) 0.2451(7) 0.120(8) Uani 1 d . .
H231 H 0.9034(102) 0.9616(24) 0.2262(17) 0.101(5) Uiso 1 calc R .
H232 H 0.7374(49) 0.9735(33) 0.2681(19) 0.101(5) Uiso 1 calc R .
C24 C 0.6091(29) 0.9164(10) 0.2203(7) 0.136(8) Uani 1 d . .
H241 H 0.5435(29) 0.9568(10) 0.2107(7) 0.101(5) Uiso 1 calc R .
H242 H 0.6578(29) 0.8916(10) 0.1977(7) 0.101(5) Uiso 1 calc R .
C25 C 0.4563(23) 0.8743(8) 0.2413(5) 0.105(6) Uani 1 d . .
H251 H 0.3932(23) 0.9009(8) 0.2619(5) 0.101(5) Uiso 1 calc R .
H252 H 0.3522(23) 0.8605(8) 0.2230(5) 0.101(5) Uiso 1 calc R .
O1 O 0.2897(14) 0.7773(4) 0.3807(3) 0.073(3) Uani 1 d . .
C26 C 0.4355(27) 0.7930(7) 0.4075(5) 0.107(6) Uani 1 d . .
H261 H 0.4139(69) 0.8426(34) 0.4175(18) 0.101(5) Uiso 1 calc R .
H262 H 0.5782(93) 0.7889(34) 0.3943(10) 0.101(5) Uiso 1 calc R .
H263 H 0.4266(71) 0.7596(31) 0.4314(18) 0.101(5) Uiso 1 calc R .
C1B C 0.1946(21) 0.1867(6) 0.0028(4) 0.059(4) Uani 1 d . .
C2B C 0.3570(20) 0.1759(6) 0.0310(4) 0.055(3) Uani 1 d . .
H21B H 0.4329(206) 0.1504(63) 0.0151(41) 0.101(5) Uiso 1 d . .
H22B H 0.4239(211) 0.2179(65) 0.0342(48) 0.101(5) Uiso 1 d . .
C3B C 0.2781(17) 0.1377(5) 0.0664(4) 0.050(3) Uani 1 d . .
C4B C 0.1404(17) 0.0825(5) 0.0516(4) 0.051(3) Uani 1 d . .
H41B H 0.1316(185) 0.0423(61) 0.0734(42) 0.101(5) Uiso 1 d . .
C5B C 0.0439(19) 0.0887(5) 0.0175(4) 0.060(4) Uani 1 d . .
N1B N 0.0514(18) 0.1483(5) -0.0049(3) 0.064(3) Uani 1 d . .
C6B C -0.1102(20) 0.0362(7) 0.0048(4) 0.059(4) Uani 1 d . .
C7B C -0.0939(22) -0.0314(5) 0.0172(4) 0.067(4) Uani 1 d . .
H71B H 0.0140(22) -0.0459(5) 0.0324(4) 0.101(5) Uiso 1 calc R .
C8B C -0.2461(23) -0.0752(6) 0.0057(5) 0.073(4) Uani 1 d . .
H81B H -0.2603(203) -0.1207(62) 0.0141(42) 0.101(5) Uiso 1 d . .
C9B C -0.4071(22) -0.0578(7) -0.0158(4) 0.069(4) Uani 1 d . .
C10B C -0.4148(25) 0.0083(8) -0.0292(5) 0.079(5) Uani 1 d . .
H01C H -0.5388(197) 0.0274(56) -0.0490(40) 0.101(5) Uiso 1 d . .
C11B C -0.2643(20) 0.0542(6) -0.0183(4) 0.065(4) Uani 1 d . .
H11C H -0.2716(20) 0.0983(6) -0.0274(4) 0.101(5) Uiso 1 calc R .
C12B C -0.5657(20) -0.1092(6) -0.0272(5) 0.089(5) Uani 1 d . .
H21C H -0.6116(87) -0.1004(24) -0.0541(20) 0.101(5) Uiso 1 calc R .
H22C H -0.6805(94) -0.1059(27) -0.0091(17) 0.101(5) Uiso 1 calc R .
H23C H -0.5076(53) -0.1546(31) -0.0257(23) 0.101(5) Uiso 1 calc R .
C13B C 0.4498(20) 0.1144(6) 0.0928(4) 0.058(4) Uani 1 d . .
C14B C 0.5159(21) 0.1507(6) 0.1255(4) 0.066(4) Uani 1 d . .
H41C H 0.4462(191) 0.1998(63) 0.1330(37) 0.101(5) Uiso 1 d . .
C15B C 0.6594(24) 0.1282(11) 0.1495(5) 0.088(5) Uani 1 d . .
H51C H 0.6852(193) 0.1496(61) 0.1758(41) 0.101(5) Uiso 1 d . .
C16B C 0.7495(22) 0.0677(9) 0.1424(6) 0.083(5) Uani 1 d . .
H61C H 0.8508(22) 0.0515(9) 0.1588(6) 0.101(5) Uiso 1 calc R .
C17B C 0.6838(23) 0.0299(7) 0.1091(6) 0.083(5) Uani 1 d . .
H71C H 0.7456(186) -0.0110(62) 0.1033(41) 0.101(5) Uiso 1 d . .
C18B C 0.5362(20) 0.0540(7) 0.0861(5) 0.073(4) Uani 1 d . .
H81C H 0.5247(181) 0.0289(60) 0.0584(35) 0.101(5) Uiso 1 d . .
C19B C 0.1340(16) 0.1833(6) 0.0893(4) 0.051(3) Uani 1 d . .
H91C H 0.0275(190) 0.1577(54) 0.1101(39) 0.101(5) Uiso 1 d . .
N2B N 0.1117(15) 0.2436(5) 0.0815(3) 0.057(3) Uani 1 d . .
C20B C -0.0426(18) 0.2825(5) 0.1027(4) 0.067(4) Uani 1 d . .
H01D H -0.1049(18) 0.2528(5) 0.1223(4) 0.101(5) Uiso 1 calc R .
C21B C -0.2045(21) 0.3084(8) 0.0764(5) 0.099(6) Uani 1 d . .
H11D H -0.2788(62) 0.2699(31) 0.0653(11) 0.101(5) Uiso 1 calc R .
H12D H -0.1419(54) 0.3331(21) 0.0545(19) 0.101(5) Uiso 1 calc R .
C22B C -0.3566(27) 0.3558(11) 0.0977(6) 0.134(8) Uani 1 d . .
H21D H -0.4408(27) 0.3781(11) 0.0784(6) 0.101(5) Uiso 1 calc R .
H22D H -0.4433(27) 0.3293(11) 0.1147(6) 0.101(5) Uiso 1 calc R .
C23B C -0.2463(29) 0.4079(9) 0.1218(6) 0.107(6) Uani 1 d . .
H31D H -0.1826(63) 0.4426(33) 0.1029(17) 0.101(5) Uiso 1 calc R .
H32D H -0.3506(92) 0.4332(26) 0.1388(15) 0.101(5) Uiso 1 calc R .
C24B C -0.0911(26) 0.3825(7) 0.1470(6) 0.106(5) Uani 1 d . .
H41D H -0.1517(26) 0.3554(7) 0.1676(6) 0.101(5) Uiso 1 calc R .
H42D H -0.0215(26) 0.4198(7) 0.1594(6) 0.101(5) Uiso 1 calc R .
C25B C 0.0595(22) 0.3400(7) 0.1244(5) 0.094(5) Uani 1 d . .
H51D H 0.1298(22) 0.3682(7) 0.1056(5) 0.101(5) Uiso 1 calc R .
H52D H 0.1586(22) 0.3218(7) 0.1424(5) 0.101(5) Uiso 1 calc R .
O1B O 0.2152(14) 0.2457(4) -0.0183(3) 0.078(3) Uani 1 d . .
C26B C 0.0472(21) 0.2617(6) -0.0447(5) 0.095(6) Uani 1 d . .
H61D H 0.0725(62) 0.2998(37) -0.0571(21) 0.101(5) Uiso 1 calc R .
H62D H -0.0648(91) 0.2659(39) -0.0309(11) 0.101(5) Uiso 1 calc R .
H63D H 0.0326(79) 0.2289(32) -0.0620(20) 0.101(5) 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
C1 0.065(9) 0.062(9) 0.051(9) -0.017(7) 0.011(8) -0.005(7)
C2 0.073(10) 0.061(8) 0.066(10) -0.013(7) 0.021(9) 0.001(8)
C3 0.060(8) 0.052(7) 0.067(9) 0.001(7) -0.004(8) 0.003(7)
C4 0.061(9) 0.060(8) 0.064(10) -0.016(7) 0.006(8) -0.007(7)
C5 0.078(9) 0.054(8) 0.053(8) -0.016(6) 0.010(8) 0.007(7)
N1 0.059(6) 0.049(6) 0.061(7) -0.004(5) -0.005(6) 0.017(5)
C6 0.054(8) 0.034(6) 0.077(9) 0.020(6) 0.013(8) 0.004(6)
C7 0.052(8) 0.056(9) 0.086(11) 0.005(7) -0.004(8) 0.004(7)
C8 0.076(10) 0.037(6) 0.077(10) 0.006(7) -0.003(8) 0.010(7)
C9 0.054(9) 0.056(9) 0.086(12) 0.020(8) 0.008(9) 0.017(7)
C10 0.054(8) 0.067(9) 0.072(10) 0.012(7) -0.007(7) 0.012(8)
C11 0.067(9) 0.047(7) 0.079(10) -0.008(7) -0.005(8) -0.021(7)
C12 0.112(13) 0.094(11) 0.068(10) 0.011(8) 0.004(10) 0.030(10)
C13 0.042(7) 0.042(7) 0.084(10) -0.011(7) 0.007(7) 0.014(6)
C14 0.042(8) 0.090(10) 0.068(10) 0.001(8) 0.001(8) 0.001(7)
C15 0.073(10) 0.063(8) 0.090(12) 0.001(7) 0.009(9) 0.019(8)
C16 0.053(9) 0.098(13) 0.090(13) -0.018(10) -0.014(9) -0.001(8)
C17 0.072(11) 0.070(11) 0.097(13) -0.004(10) -0.010(10) -0.006(8)
C18 0.080(10) 0.048(8) 0.079(11) 0.003(7) 0.005(9) -0.010(8)
C19 0.071(11) 0.075(11) 0.064(10) 0.011(9) 0.010(9) -0.004(9)
N2 0.047(6) 0.055(6) 0.079(8) 0.000(6) -0.004(6) 0.001(6)
C20 0.071(10) 0.056(8) 0.065(10) -0.002(7) 0.001(8) -0.018(7)
C21 0.065(11) 0.151(15) 0.154(20) 0.055(13) -0.022(13) -0.010(10)
C22 0.077(13) 0.133(16) 0.175(22) 0.027(14) 0.011(13) -0.045(12)
C23 0.130(17) 0.071(11) 0.160(19) -0.016(12) 0.058(17) -0.047(12)
C24 0.118(15) 0.118(15) 0.171(20) 0.078(15) 0.067(16) 0.033(13)
C25 0.074(11) 0.105(12) 0.135(16) 0.058(11) 0.008(10) -0.008(10)
O1 0.108(7) 0.050(5) 0.063(6) -0.018(4) -0.014(6) 0.023(5)
C26 0.164(18) 0.091(11) 0.067(10) -0.027(9) -0.016(13) 0.040(11)
C1B 0.068(9) 0.039(7) 0.071(10) 0.004(7) 0.017(9) -0.010(7)
C2B 0.056(8) 0.056(8) 0.053(8) -0.004(7) 0.000(7) 0.000(7)
C3B 0.042(7) 0.042(6) 0.065(9) 0.007(6) 0.014(7) -0.014(6)
C4B 0.050(7) 0.035(6) 0.068(9) 0.002(6) -0.007(7) -0.008(6)
C5B 0.049(8) 0.043(7) 0.087(11) -0.008(7) -0.020(8) 0.009(6)
N1B 0.075(8) 0.039(6) 0.079(8) 0.015(6) 0.005(7) 0.004(6)
C6B 0.057(9) 0.069(9) 0.052(8) 0.006(7) -0.021(8) 0.008(7)
C7B 0.090(10) 0.043(7) 0.067(9) 0.001(6) -0.020(8) 0.005(7)
C8B 0.072(10) 0.046(7) 0.100(12) -0.013(8) 0.000(9) -0.026(8)
C9B 0.071(10) 0.065(9) 0.072(10) -0.010(8) -0.007(9) 0.010(8)
C10B 0.070(11) 0.097(12) 0.071(11) -0.018(9) -0.022(9) 0.025(10)
C11B 0.068(9) 0.072(9) 0.054(8) 0.001(7) -0.014(8) -0.016(8)
C12B 0.047(8) 0.082(10) 0.137(15) -0.029(9) -0.001(9) -0.008(7)
C13B 0.064(9) 0.061(9) 0.047(8) -0.004(7) -0.008(7) 0.010(7)
C14B 0.066(9) 0.055(8) 0.077(10) -0.004(7) 0.000(9) 0.000(7)
C15B 0.064(11) 0.149(18) 0.050(9) 0.014(10) -0.025(9) -0.020(11)
C16B 0.057(9) 0.080(11) 0.112(15) 0.032(10) 0.002(10) -0.002(9)
C17B 0.065(10) 0.065(10) 0.121(16) -0.006(10) -0.002(10) 0.010(8)
C18B 0.052(8) 0.061(9) 0.105(12) 0.009(8) -0.019(9) -0.008(7)
C19B 0.036(7) 0.045(7) 0.071(9) -0.002(6) -0.001(7) -0.010(6)
N2B 0.056(7) 0.036(6) 0.080(8) 0.000(5) 0.011(6) -0.002(5)
C20B 0.052(8) 0.043(7) 0.105(12) 0.010(7) 0.023(8) -0.005(6)
C21B 0.057(10) 0.127(13) 0.112(14) -0.024(11) -0.011(10) 0.019(9)
C22B 0.071(13) 0.213(22) 0.118(17) 0.035(16) 0.002(12) 0.037(14)
C23B 0.101(14) 0.105(13) 0.115(14) 0.011(12) 0.024(13) 0.050(11)
C24B 0.120(14) 0.080(10) 0.116(14) -0.031(10) -0.004(13) 0.026(10)
C25B 0.072(11) 0.096(10) 0.116(14) -0.027(10) -0.010(10) 0.017(9)
O1B 0.096(7) 0.063(6) 0.076(7) 0.017(5) 0.009(6) -0.012(6)
C26B 0.107(12) 0.061(9) 0.116(13) 0.040(9) -0.035(11) -0.012(8)

_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
C1 N1 1.284(15) . ?
C1 O1 1.354(13) . ?
C1 C2 1.50(2) . ?
C2 C3 1.52(2) . ?
C3 C19 1.53(2) . ?
C3 C13 1.53(2) . ?
C3 C4 1.55(2) . ?
C4 C5 1.34(2) . ?
C5 N1 1.408(14) . ?
C5 C6 1.45(2) . ?
C6 C7 1.40(2) . ?
C6 C11 1.43(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.38(2) . ?
C9 C12 1.53(2) . ?
C10 C11 1.38(2) . ?
C13 C14 1.39(2) . ?
C13 C18 1.39(2) . ?
C14 C15 1.43(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.35(2) . ?
C17 C18 1.42(2) . ?
C19 N2 1.231(15) . ?
N2 C20 1.480(15) . ?
C20 C21 1.45(2) . ?
C20 C25 1.46(2) . ?
C21 C22 1.55(2) . ?
C22 C23 1.41(2) . ?
C23 C24 1.50(2) . ?
C24 C25 1.50(2) . ?
O1 C26 1.37(2) . ?
C1B N1B 1.25(2) . ?
C1B O1B 1.382(14) . ?
C1B C2B 1.46(2) . ?
C2B C3B 1.52(2) . ?
C3B C4B 1.514(14) . ?
C3B C13B 1.52(2) . ?
C3B C19B 1.53(2) . ?
C4B C5B 1.33(2) . ?
C5B N1B 1.410(14) . ?
C5B C6B 1.52(2) . ?
C6B C11B 1.34(2) . ?
C6B C7B 1.41(2) . ?
C7B C8B 1.39(2) . ?
C8B C9B 1.34(2) . ?
C9B C10B 1.39(2) . ?
C9B C12B 1.52(2) . ?
C10B C11B 1.40(2) . ?
C13B C18B 1.35(2) . ?
C13B C14B 1.40(2) . ?
C14B C15B 1.33(2) . ?
C15B C16B 1.36(2) . ?
C16B C17B 1.43(2) . ?
C17B C18B 1.34(2) . ?
C19B N2B 1.235(12) . ?
N2B C20B 1.471(15) . ?
C20B C21B 1.49(2) . ?
C20B C25B 1.52(2) . ?
C21B C22B 1.56(2) . ?
C22B C23B 1.51(2) . ?
C23B C24B 1.43(2) . ?
C24B C25B 1.52(2) . ?
O1B C26B 1.47(2) . ?

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
N1 C1 O1 120.9(12) . . ?
N1 C1 C2 126.6(11) . . ?
O1 C1 C2 112.5(12) . . ?
C1 C2 C3 108.1(11) . . ?
C2 C3 C19 112.8(11) . . ?
C2 C3 C13 111.1(11) . . ?
C19 C3 C13 111.6(11) . . ?
C2 C3 C4 107.3(11) . . ?
C19 C3 C4 103.6(10) . . ?
C13 C3 C4 109.9(9) . . ?
C5 C4 C3 121.0(11) . . ?
C4 C5 N1 121.2(12) . . ?
C4 C5 C6 123.2(11) . . ?
N1 C5 C6 115.5(12) . . ?
C1 N1 C5 116.8(11) . . ?
C7 C6 C11 117.3(11) . . ?
C7 C6 C5 123.0(13) . . ?
C11 C6 C5 119.4(11) . . ?
C8 C7 C6 121.3(14) . . ?
C7 C8 C9 120.8(13) . . ?
C10 C9 C8 119.0(12) . . ?
C10 C9 C12 119.9(14) . . ?
C8 C9 C12 121.1(13) . . ?
C9 C10 C11 121.5(13) . . ?
C10 C11 C6 120.0(11) . . ?
C14 C13 C18 118.8(12) . . ?
C14 C13 C3 118.6(10) . . ?
C18 C13 C3 122.6(12) . . ?
C13 C14 C15 122.3(13) . . ?
C16 C15 C14 115.9(13) . . ?
C17 C16 C15 123.0(15) . . ?
C16 C17 C18 119.4(14) . . ?
C13 C18 C17 120.4(13) . . ?
N2 C19 C3 120.6(14) . . ?
C19 N2 C20 115.4(11) . . ?
C21 C20 C25 109.2(12) . . ?
C21 C20 N2 108.0(11) . . ?
C25 C20 N2 109.7(12) . . ?
C20 C21 C22 111.4(15) . . ?
C23 C22 C21 113.0(16) . . ?
C22 C23 C24 109.7(14) . . ?
C25 C24 C23 114.3(17) . . ?
C20 C25 C24 111.0(13) . . ?
C1 O1 C26 117.5(11) . . ?
N1B C1B O1B 118.9(13) . . ?
N1B C1B C2B 127.7(11) . . ?
O1B C1B C2B 113.3(11) . . ?
C1B C2B C3B 109.9(11) . . ?
C4B C3B C2B 107.9(11) . . ?
C4B C3B C13B 115.3(9) . . ?
C2B C3B C13B 111.3(10) . . ?
C4B C3B C19B 102.8(9) . . ?
C2B C3B C19B 108.9(9) . . ?
C13B C3B C19B 110.3(10) . . ?
C5B C4B C3B 120.8(11) . . ?
C4B C5B N1B 122.3(11) . . ?
C4B C5B C6B 120.4(11) . . ?
N1B C5B C6B 116.4(11) . . ?
C1B N1B C5B 115.2(12) . . ?
C11B C6B C7B 119.3(12) . . ?
C11B C6B C5B 119.7(11) . . ?
C7B C6B C5B 121.0(11) . . ?
C8B C7B C6B 117.1(13) . . ?
C9B C8B C7B 124.9(13) . . ?
C8B C9B C10B 116.9(13) . . ?
C8B C9B C12B 121.2(13) . . ?
C10B C9B C12B 121.8(14) . . ?
C9B C10B C11B 120.1(14) . . ?
C6B C11B C10B 121.6(13) . . ?
C18B C13B C14B 117.5(12) . . ?
C18B C13B C3B 119.2(11) . . ?
C14B C13B C3B 123.2(11) . . ?
C15B C14B C13B 122.6(14) . . ?
C14B C15B C16B 120.0(16) . . ?
C15B C16B C17B 118.1(15) . . ?
C18B C17B C16B 119.9(14) . . ?
C17B C18B C13B 121.8(14) . . ?
N2B C19B C3B 122.7(11) . . ?
C19B N2B C20B 119.1(10) . . ?
N2B C20B C21B 112.7(12) . . ?
N2B C20B C25B 108.8(10) . . ?
C21B C20B C25B 110.7(11) . . ?
C20B C21B C22B 113.2(14) . . ?
C23B C22B C21B 110.7(14) . . ?
C24B C23B C22B 115.6(14) . . ?
C23B C24B C25B 111.3(15) . . ?
C20B C25B C24B 111.8(12) . . ?
C1B O1B C26B 115.3(10) . . ?

_refine_diff_density_max    0.202
_refine_diff_density_min   -0.218
_refine_diff_density_rms    0.054

_publ_section_references
;

 Beurskens, P. T., Admiraal, G., Beurskens, G., Bosman, W. P., Garc\'ia-
 Granda, S., Gould, R. O., Smits, J. M. M. & Smykalla, C. (1992). The
 DIRDIF Program System. Technical Report. Crystallography
 Laboratory, University of Nijmegen, The Netherlands.

 Enraf-Nonius (1994). CAD4-EXPRESS. Version 5.1/1.2. Enraf-Nonius,
 Delft, The Netherlands.

 Garc\'ia-Granda, S., Guti\'errez-Rodr\'iguez, A. & Aguirre P\'erez, A.
 (1998). THE REFLEX User's Manual. University of Oviedo, Spain.

 Hall, S. R. & Boulay, D. (1995). Editors. Xtal_GX Reference Manual.
 University of Western Australia, Australia.

 Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

 Sheldrick, G. M. (1985). SHELXS86. Crystallographic Computing 3, 175-189.
 Oxford Univ. Press.

 Sheldrick, G. M. (1997). SHELXL97. Program for the Refinement of Crystal
 Structures. University of G\"ottigen, Germany.
;