Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      1145

loop_
_publ_author_name
'Wang, Changsheng'
'Jung, Gun-Young'
'Batsanov, Andrei S.'
'Bryce, Martin R.' 
'Petty, Michael C.'

_publ_contact_author_name     	'Prof M Bryce'  
_publ_contact_author_address 
;
Department of Chemistry
University of Durham
South Road
DURHAM
DH1 3LE
UK
;


_publ_contact_author_email         M.R.BRYCE@DURHAM.AC.UK 



_journal_name_full                 'Journal of Materials Chemistry'
_journal_volume                    '?'
_journal_page_first                '?'
_journal_page_last                 '?'
_journal_year                      '2001'
_ccdc_journal_depnumber            '?'

_publ_section_title
; 
New electron-transporting materials for light emitting diodes: 
1,3,4-oxadiazole-pyridine and 1,3,4-oxadiazole-pyrimidine hybrids
;

data_2c 
_database_code_CSD                  171139

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
2,4-bis[2-(4-tert-butylphenyl)-1,3,4-oxadiazol-5-yl]benzene  
toluene solvate
; 
_chemical_name_common             ? 
_chemical_melting_point           '238.4--239.7\% C' 
_chemical_formula_moiety          'C30 H30 N4 O2,C7 H8' 
_chemical_formula_sum             'C37 H38 N4 O2' 
_chemical_formula_weight          570.71 

_ccdc_compound_id                  '2c'
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'
_ccdc_disorder                     
; 
The toluene molecule is disordered between two positions with 
occupancies of 2/3 and 1/3 (primed). Benzene rings were refined 
as rigid bodies, methyl carbons independently
;
_ccdc_comments                     
'light-emitting diode material'

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    C2/c 

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

_cell_length_a                    36.596(4) 
_cell_length_b                    6.445(1) 
_cell_length_c                    29.798(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  118.10(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      6199.8(13) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     563 
_cell_measurement_theta_min       12 
_cell_measurement_theta_max       20 

_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.223 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2432 
_exptl_absorpt_coefficient_mu     0.076 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
The data collection nominally covered over a hemisphere 
of reciprocal space, by a combination of 4 sets of \w scans;
each set at different \f and/or 2\q angles and each
scan (45 sec exposure) covering 0.3\% in \w. Crystal decay was
monitored by repeating 50 initial frames at the end of data
collection and comparing 35 duplicate reflections.
Crystal to detector distance 4.51 cm. 
; 

_diffrn_ambient_temperature       100(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   'SMART 1K CCD area detector' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  8 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0.26 
_diffrn_reflns_number             17344 
_diffrn_reflns_av_R_equivalents   0.1767 
_diffrn_reflns_av_sigmaI/netI     0.1392 
_diffrn_reflns_limit_h_min        -39 
_diffrn_reflns_limit_h_max        43 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.47 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5465 
_reflns_number_gt                 3261 
_reflns_threshold_expression      I>2\s(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_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.  
; 

_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^)+(0.0304P)^2^+27.0080P] 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          5465 
_refine_ls_number_parameters      368 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1507 
_refine_ls_R_factor_gt            0.0874 
_refine_ls_wR_factor_ref          0.2127 
_refine_ls_wR_factor_gt           0.1759 
_refine_ls_goodness_of_fit_ref    1.098 
_refine_ls_restrained_S_all       1.098 
_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 0.19600(8) 0.0341(4) 0.45704(10) 0.0197(7) Uani 1 1 d . . . 
O2 O 0.29663(8) 0.0651(4) 0.29648(11) 0.0205(7) Uani 1 1 d . . . 
N1 N 0.21389(11) 0.3417(5) 0.44060(13) 0.0223(8) Uani 1 1 d . . . 
N2 N 0.19498(11) 0.3695(5) 0.47153(13) 0.0219(8) Uani 1 1 d . . . 
N3 N 0.26962(11) 0.3587(5) 0.30644(13) 0.0225(8) Uani 1 1 d . . . 
N4 N 0.28942(11) 0.3997(5) 0.27674(14) 0.0250(9) Uani 1 1 d . . . 
C1 C 0.23127(13) 0.0311(6) 0.40521(15) 0.0202(9) Uani 1 1 d . . . 
C2 C 0.24130(12) 0.1407(6) 0.37211(15) 0.0185(9) Uani 1 1 d . . . 
H2 H 0.2343 0.2834 0.3657 0.022 Uiso 1 1 d R . . 
C3 C 0.26121(12) 0.0408(6) 0.34814(16) 0.0213(9) Uani 1 1 d . . . 
C4 C 0.27034(13) -0.1726(6) 0.35635(16) 0.0221(9) Uani 1 1 d . . . 
H4 H 0.2838 -0.2417 0.3400 0.026 Uiso 1 1 d R . . 
C5 C 0.25953(13) -0.2796(6) 0.38834(17) 0.0245(10) Uani 1 1 d . . . 
H5 H 0.2655 -0.4237 0.3936 0.029 Uiso 1 1 d R . . 
C6 C 0.24050(13) -0.1829(6) 0.41320(16) 0.0224(10) Uani 1 1 d . . . 
H6 H 0.2335 -0.2598 0.4352 0.027 Uiso 1 1 d R . . 
C7 C 0.21394(12) 0.1422(6) 0.43284(15) 0.0189(9) Uani 1 1 d . . . 
C8 C 0.18484(12) 0.1862(6) 0.48025(15) 0.0207(9) Uani 1 1 d . . . 
C9 C 0.27451(13) 0.1607(6) 0.31697(16) 0.0206(9) Uani 1 1 d . . . 
C10 C 0.30463(13) 0.2231(6) 0.27181(15) 0.0201(9) Uani 1 1 d . . . 
C11 C 0.16412(12) 0.1313(6) 0.50947(16) 0.0222(9) Uani 1 1 d . . . 
C12 C 0.15057(13) -0.0734(6) 0.51008(16) 0.0241(10) Uani 1 1 d . . . 
H12 H 0.1557 -0.1800 0.4917 0.029 Uiso 1 1 d R . . 
C13 C 0.12971(14) -0.1177(7) 0.53704(17) 0.0279(10) Uani 1 1 d . . . 
H13 H 0.1211 -0.2566 0.5372 0.033 Uiso 1 1 d R . . 
C14 C 0.12051(13) 0.0318(7) 0.56443(16) 0.0261(10) Uani 1 1 d . . . 
C15 C 0.13540(13) 0.2324(7) 0.56451(17) 0.0267(10) Uani 1 1 d . . . 
H15 H 0.1307 0.3381 0.5835 0.032 Uiso 1 1 d R . . 
C16 C 0.15644(13) 0.2818(6) 0.53766(16) 0.0229(9) Uani 1 1 d . . . 
H16 H 0.1658 0.4199 0.5385 0.028 Uiso 1 1 d R . . 
C17 C 0.09576(14) -0.0264(7) 0.59175(17) 0.0301(11) Uani 1 1 d . . . 
C18 C 0.08711(16) 0.1645(8) 0.6170(2) 0.0406(13) Uani 1 1 d . . . 
H181 H 0.1133 0.2278 0.6415 0.064(10) Uiso 1 1 d R . . 
H182 H 0.0717 0.1189 0.6347 0.064(10) Uiso 1 1 d R . . 
H183 H 0.0706 0.2664 0.5909 0.064(10) Uiso 1 1 d R . . 
C19 C 0.11887(15) -0.1875(7) 0.63320(18) 0.0328(11) Uani 1 1 d . . . 
H191 H 0.1247 -0.3098 0.6181 0.043(8) Uiso 1 1 d R . . 
H192 H 0.1017 -0.2281 0.6489 0.043(8) Uiso 1 1 d R . . 
H193 H 0.1450 -0.1283 0.6592 0.043(8) Uiso 1 1 d R . . 
C20 C 0.05335(15) -0.1133(9) 0.5521(2) 0.0477(15) Uani 1 1 d . . . 
H201 H 0.0392 -0.0112 0.5250 0.058(10) Uiso 1 1 d R . . 
H202 H 0.0364 -0.1424 0.5688 0.058(10) Uiso 1 1 d R . . 
H203 H 0.0575 -0.2417 0.5375 0.058(10) Uiso 1 1 d R . . 
C21 C 0.32846(12) 0.1810(6) 0.24525(15) 0.0202(9) Uani 1 1 d . . . 
C22 C 0.33465(13) -0.0224(6) 0.23364(16) 0.0248(10) Uani 1 1 d . . . 
H22 H 0.3234 -0.1356 0.2436 0.030 Uiso 1 1 d R . . 
C23 C 0.35729(13) -0.0586(7) 0.20818(17) 0.0262(10) Uani 1 1 d . . . 
H23 H 0.3605 -0.1975 0.2000 0.031 Uiso 1 1 d R . . 
C24 C 0.37525(12) 0.1019(6) 0.19382(16) 0.0214(9) Uani 1 1 d . . . 
C25 C 0.36863(13) 0.3039(6) 0.20574(17) 0.0259(10) Uani 1 1 d . . . 
H25 H 0.3801 0.4172 0.1961 0.031 Uiso 1 1 d R . . 
C26 C 0.34603(14) 0.3436(7) 0.23099(17) 0.0269(10) Uani 1 1 d . . . 
H26 H 0.3423 0.4826 0.2387 0.032 Uiso 1 1 d R . . 
C27 C 0.40127(13) 0.0661(6) 0.16670(16) 0.0236(10) Uani 1 1 d . . . 
C28 C 0.38368(14) 0.1935(7) 0.11725(17) 0.0286(11) Uani 1 1 d . . . 
H281 H 0.3548 0.1539 0.0952 0.038(8) Uiso 1 1 d R . . 
H282 H 0.4000 0.1662 0.0996 0.038(8) Uiso 1 1 d R . . 
H283 H 0.3851 0.3415 0.1254 0.038(8) Uiso 1 1 d R . . 
C29 C 0.40201(15) -0.1644(7) 0.15281(19) 0.0335(12) Uani 1 1 d . . . 
H291 H 0.4165 -0.2463 0.1840 0.036(7) Uiso 1 1 d R . . 
H292 H 0.4165 -0.1776 0.1324 0.036(7) Uiso 1 1 d R . . 
H293 H 0.3736 -0.2154 0.1332 0.036(7) Uiso 1 1 d R . . 
C30 C 0.44628(14) 0.1366(8) 0.20208(18) 0.0366(12) Uani 1 1 d . . . 
H301 H 0.4467 0.2868 0.2074 0.049(9) Uiso 1 1 d R . . 
H302 H 0.4637 0.1027 0.1862 0.049(9) Uiso 1 1 d R . . 
H303 H 0.4570 0.0652 0.2349 0.049(9) Uiso 1 1 d R . . 
C31 C -0.01040(15) 0.2125(7) 0.34833(14) 0.0426(19) Uiso 0.67 1 d PG A 1 
C32 C -0.01802(16) 0.4140(7) 0.35837(18) 0.0438(13) Uiso 0.67 1 d PG A 1 
H32 H -0.0406 0.4901 0.3332 0.053 Uiso 0.67 1 d PR A 1 
C33 C 0.00736(17) 0.5040(6) 0.4053(2) 0.056(2) Uiso 0.67 1 d PG A 1 
H33 H 0.0022 0.6417 0.4122 0.067 Uiso 0.67 1 d PR A 1 
C34 C 0.04036(15) 0.3926(8) 0.44220(15) 0.046(2) Uiso 0.67 1 d PG A 1 
H34 H 0.0577 0.4542 0.4743 0.055 Uiso 0.67 1 d PR A 1 
C35 C 0.04798(14) 0.1912(7) 0.43217(16) 0.0385(19) Uiso 0.67 1 d PG A 1 
H35 H 0.0705 0.1150 0.4574 0.046 Uiso 0.67 1 d PR A 1 
C36 C 0.02260(15) 0.1011(6) 0.38523(18) 0.0306(16) Uiso 0.67 1 d PG A 1 
H36 H 0.0278 -0.0366 0.3784 0.037 Uiso 0.67 1 d PR A 1 
C37 C -0.0382(3) 0.1207(16) 0.2972(4) 0.066(3) Uiso 0.67 1 d P A 1 
H371 H -0.0640 0.1998 0.2806 0.100 Uiso 0.67 1 d PR A 1 
H372 H -0.0443 -0.0237 0.3014 0.100 Uiso 0.67 1 d PR A 1 
H373 H -0.0241 0.1254 0.2761 0.100 Uiso 0.67 1 d PR A 1 
C31' C 0.0177(3) 0.3567(12) 0.4054(3) 0.034(3) Uiso 0.33 1 d PG B 2 
C32' C -0.0174(3) 0.4042(12) 0.3601(4) 0.0438(13) Uiso 0.33 1 d PG B 2 
H32' H -0.0305 0.5352 0.3560 0.053 Uiso 0.33 1 d PR B 2 
C33' C -0.0332(3) 0.2600(15) 0.3208(3) 0.043(4) Uiso 0.33 1 d PG B 2 
H33' H -0.0572 0.2924 0.2898 0.052 Uiso 0.33 1 d PR B 2 
C34' C -0.0141(3) 0.0683(13) 0.3268(3) 0.040(4) Uiso 0.33 1 d PG B 2 
H34' H -0.0249 -0.0303 0.3000 0.048 Uiso 0.33 1 d PR B 2 
C35' C 0.0210(3) 0.0208(12) 0.3722(4) 0.053(5) Uiso 0.33 1 d PG B 2 
H35' H 0.0341 -0.1102 0.3763 0.063 Uiso 0.33 1 d PR B 2 
C36' C 0.0369(3) 0.1650(14) 0.4115(3) 0.027(3) Uiso 0.33 1 d PG B 2 
H36' H 0.0608 0.1326 0.4424 0.032 Uiso 0.33 1 d PR B 2 
C37' C 0.0325(6) 0.510(3) 0.4481(7) 0.057(5) Uiso 0.33 1 d P B 2 
H374 H 0.0143 0.6313 0.4370 0.085 Uiso 0.33 1 d PR B 2 
H375 H 0.0609 0.5522 0.4571 0.085 Uiso 0.33 1 d PR B 2 
H376 H 0.0321 0.4481 0.4779 0.085 Uiso 0.33 1 d PR B 2 

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 0.0263(16) 0.0118(14) 0.0275(15) -0.0009(12) 0.0181(14) -0.0010(12) 
O2 0.0255(16) 0.0099(13) 0.0332(17) -0.0011(12) 0.0197(14) -0.0006(12) 
N1 0.028(2) 0.0142(18) 0.028(2) -0.0003(15) 0.0164(17) -0.0003(15) 
N2 0.026(2) 0.0151(18) 0.030(2) 0.0019(15) 0.0174(17) 0.0032(15) 
N3 0.029(2) 0.0130(17) 0.032(2) 0.0019(15) 0.0195(17) 0.0011(15) 
N4 0.030(2) 0.0170(19) 0.036(2) 0.0008(16) 0.0220(19) 0.0025(15) 
C1 0.024(2) 0.012(2) 0.023(2) -0.0005(17) 0.0098(19) 0.0003(17) 
C2 0.020(2) 0.0111(19) 0.026(2) -0.0020(17) 0.0116(18) -0.0047(16) 
C3 0.022(2) 0.013(2) 0.029(2) -0.0034(17) 0.012(2) -0.0039(17) 
C4 0.020(2) 0.016(2) 0.030(2) -0.0047(18) 0.0113(19) 0.0026(17) 
C5 0.026(2) 0.012(2) 0.040(3) -0.0016(18) 0.019(2) -0.0017(17) 
C6 0.024(2) 0.016(2) 0.029(2) 0.0032(18) 0.014(2) -0.0025(17) 
C7 0.016(2) 0.016(2) 0.025(2) 0.0014(17) 0.0103(18) -0.0010(17) 
C8 0.020(2) 0.018(2) 0.025(2) -0.0013(18) 0.0112(19) -0.0001(17) 
C9 0.021(2) 0.015(2) 0.029(2) -0.0033(18) 0.0147(19) -0.0002(17) 
C10 0.023(2) 0.017(2) 0.022(2) 0.0004(17) 0.0119(18) -0.0039(18) 
C11 0.018(2) 0.019(2) 0.029(2) 0.0025(18) 0.0109(19) 0.0015(17) 
C12 0.027(2) 0.019(2) 0.032(2) -0.0080(18) 0.018(2) -0.0043(18) 
C13 0.031(3) 0.025(2) 0.032(2) -0.0011(19) 0.018(2) -0.0044(19) 
C14 0.022(2) 0.029(2) 0.029(2) 0.000(2) 0.014(2) 0.0027(19) 
C15 0.024(2) 0.025(2) 0.031(2) -0.0068(19) 0.013(2) 0.0035(19) 
C16 0.028(2) 0.017(2) 0.029(2) -0.0019(18) 0.018(2) -0.0022(18) 
C17 0.027(3) 0.036(3) 0.031(3) 0.001(2) 0.017(2) 0.000(2) 
C18 0.044(3) 0.039(3) 0.053(3) 0.009(3) 0.035(3) 0.012(2) 
C19 0.038(3) 0.032(3) 0.040(3) 0.001(2) 0.028(2) -0.001(2) 
C20 0.034(3) 0.071(4) 0.046(3) 0.002(3) 0.025(3) -0.013(3) 
C21 0.017(2) 0.017(2) 0.026(2) -0.0007(17) 0.0095(18) 0.0026(17) 
C22 0.027(2) 0.015(2) 0.038(3) 0.0010(19) 0.019(2) -0.0012(18) 
C23 0.026(2) 0.014(2) 0.042(3) -0.0009(19) 0.019(2) 0.0003(18) 
C24 0.018(2) 0.022(2) 0.024(2) -0.0013(18) 0.0088(18) -0.0007(17) 
C25 0.030(2) 0.018(2) 0.036(3) -0.0023(19) 0.021(2) -0.0019(18) 
C26 0.033(3) 0.016(2) 0.039(3) 0.0002(19) 0.023(2) -0.0007(19) 
C27 0.023(2) 0.023(2) 0.029(2) -0.0018(19) 0.016(2) 0.0005(18) 
C28 0.032(3) 0.028(2) 0.035(3) -0.001(2) 0.023(2) 0.000(2) 
C29 0.038(3) 0.027(3) 0.047(3) -0.001(2) 0.030(3) 0.010(2) 
C30 0.024(3) 0.049(3) 0.039(3) 0.000(2) 0.017(2) 0.004(2) 

_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 C8 1.369(5) . ? 
O1 C7 1.372(5) . ? 
O2 C10 1.366(5) . ? 
O2 C9 1.369(5) . ? 
N1 C7 1.306(5) . ? 
N1 N2 1.401(5) . ? 
N2 C8 1.301(5) . ? 
N3 C9 1.306(5) . ? 
N3 N4 1.408(5) . ? 
N4 C10 1.306(5) . ? 
C1 C2 1.395(6) . ? 
C1 C6 1.413(5) . ? 
C1 C7 1.444(6) . ? 
C2 C3 1.395(6) . ? 
C3 C4 1.409(5) . ? 
C3 C9 1.457(6) . ? 
C4 C5 1.377(6) . ? 
C5 C6 1.382(6) . ? 
C8 C11 1.443(6) . ? 
C10 C21 1.453(6) . ? 
C11 C16 1.395(6) . ? 
C11 C12 1.412(6) . ? 
C12 C13 1.374(6) . ? 
C13 C14 1.402(6) . ? 
C14 C15 1.403(6) . ? 
C14 C17 1.523(6) . ? 
C15 C16 1.384(6) . ? 
C17 C19 1.528(6) . ? 
C17 C20 1.546(7) . ? 
C17 C18 1.551(6) . ? 
C21 C26 1.396(6) . ? 
C21 C22 1.401(6) . ? 
C22 C23 1.382(6) . ? 
C23 C24 1.397(6) . ? 
C24 C25 1.400(6) . ? 
C24 C27 1.529(6) . ? 
C25 C26 1.379(6) . ? 
C27 C28 1.538(6) . ? 
C27 C29 1.546(6) . ? 
C27 C30 1.547(6) . ? 
C31 C32 1.3899 . ? 
C31 C36 1.3900 . ? 
C31 C37 1.499(10) . ? 
C32 C33 1.3900 . ? 
C33 C34 1.3899 . ? 
C34 C35 1.3899 . ? 
C35 C36 1.3900 . ? 
C31' C36' 1.3899 . ? 
C31' C32' 1.3900 . ? 
C31' C37' 1.496(19) . ? 
C32' C33' 1.3899 . ? 
C33' C34' 1.3899 . ? 
C34' C35' 1.3900 . ? 
C35' C36' 1.3900 . ? 

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 
C8 O1 C7 103.4(3) . . ? 
C10 O2 C9 103.1(3) . . ? 
C7 N1 N2 106.6(3) . . ? 
C8 N2 N1 106.9(3) . . ? 
C9 N3 N4 106.4(3) . . ? 
C10 N4 N3 106.3(3) . . ? 
C2 C1 C6 119.4(4) . . ? 
C2 C1 C7 119.0(3) . . ? 
C6 C1 C7 121.5(4) . . ? 
C3 C2 C1 120.2(4) . . ? 
C2 C3 C4 120.0(4) . . ? 
C2 C3 C9 119.6(3) . . ? 
C4 C3 C9 120.3(4) . . ? 
C5 C4 C3 119.2(4) . . ? 
C4 C5 C6 121.8(4) . . ? 
C5 C6 C1 119.4(4) . . ? 
N1 C7 O1 111.5(3) . . ? 
N1 C7 C1 128.8(4) . . ? 
O1 C7 C1 119.7(3) . . ? 
N2 C8 O1 111.6(3) . . ? 
N2 C8 C11 128.6(4) . . ? 
O1 C8 C11 119.7(3) . . ? 
N3 C9 O2 112.1(3) . . ? 
N3 C9 C3 128.5(4) . . ? 
O2 C9 C3 119.4(3) . . ? 
N4 C10 O2 112.3(3) . . ? 
N4 C10 C21 128.4(4) . . ? 
O2 C10 C21 119.3(3) . . ? 
C16 C11 C12 118.0(4) . . ? 
C16 C11 C8 120.3(4) . . ? 
C12 C11 C8 121.6(4) . . ? 
C13 C12 C11 119.8(4) . . ? 
C12 C13 C14 123.3(4) . . ? 
C13 C14 C15 115.8(4) . . ? 
C13 C14 C17 120.6(4) . . ? 
C15 C14 C17 123.7(4) . . ? 
C16 C15 C14 122.2(4) . . ? 
C15 C16 C11 120.8(4) . . ? 
C14 C17 C19 110.9(4) . . ? 
C14 C17 C20 108.5(4) . . ? 
C19 C17 C20 110.2(4) . . ? 
C14 C17 C18 111.9(4) . . ? 
C19 C17 C18 108.0(4) . . ? 
C20 C17 C18 107.3(4) . . ? 
C26 C21 C22 118.4(4) . . ? 
C26 C21 C10 120.4(4) . . ? 
C22 C21 C10 121.1(4) . . ? 
C23 C22 C21 120.1(4) . . ? 
C22 C23 C24 122.3(4) . . ? 
C23 C24 C25 116.6(4) . . ? 
C23 C24 C27 123.4(4) . . ? 
C25 C24 C27 120.0(4) . . ? 
C26 C25 C24 122.1(4) . . ? 
C25 C26 C21 120.5(4) . . ? 
C24 C27 C28 110.0(3) . . ? 
C24 C27 C29 112.3(3) . . ? 
C28 C27 C29 108.0(4) . . ? 
C24 C27 C30 108.9(3) . . ? 
C28 C27 C30 109.1(4) . . ? 
C29 C27 C30 108.5(4) . . ? 
C32 C31 C36 120.0 . . ? 
C32 C31 C37 118.6(5) . . ? 
C36 C31 C37 121.4(5) . . ? 
C31 C32 C33 120.0 . . ? 
C34 C33 C32 120.0 . . ? 
C35 C34 C33 120.0 . . ? 
C34 C35 C36 120.0 . . ? 
C35 C36 C31 120.0 . . ? 
C36' C31' C32' 120.0 . . ? 
C36' C31' C37' 121.1(9) . . ? 
C32' C31' C37' 118.8(9) . . ? 
C33' C32' C31' 120.0 . . ? 
C32' C33' C34' 120.0 . . ? 
C33' C34' C35' 120.0 . . ? 
C36' C35' C34' 120.0 . . ? 
C31' C36' C35' 120.0 . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.488 
_refine_diff_density_min   -0.443 
_refine_diff_density_rms    0.079 

#=============================================END

data_2g 
_database_code_CSD                  171140

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
2,4-bis[2-(4-tert-butylphenyl)-1,3,4-oxadiazol-5-yl]pyridine
; 
_chemical_name_common             ? 
_chemical_melting_point           '216.3--217.6\% C' 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C29 H29 N5 O2' 
_chemical_formula_weight          479.57 

_ccdc_compound_id                  '2g'
_ccdc_biological_activity          '?'
_ccdc_polymorph                    '?'
_ccdc_disorder                     
; 
Pyridine N atom is equally distributed between positions 1 and 5; 
N/C(1) and N/C(5) were refined as single atoms with mixed scattering 
factors.
;
_ccdc_comments                     
'light-emitting diode material'

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    P2(1)/c 

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

_cell_length_a                    18.7544(12) 
_cell_length_b                    11.6181(7) 
_cell_length_c                    11.4838(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.221(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      2502.2(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     870 
_cell_measurement_theta_min       12.0 
_cell_measurement_theta_max       23.0 

_exptl_crystal_description        shapeless 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       'Not measured' 
_exptl_crystal_density_diffrn     1.273 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1016 
_exptl_absorpt_coefficient_mu     0.082 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of \w scans;
each set at different \f and/or 2\q angles and each
scan (XX sec exposure) covering 0.3\% in \w. 
; 

_diffrn_ambient_temperature       100(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   'SMART 1K CCD area detector' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  8 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             27560 
_diffrn_reflns_av_R_equivalents   0.0605 
_diffrn_reflns_av_sigmaI/netI     0.0377 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.06 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              5747 
_reflns_number_gt                 4388 
_reflns_threshold_expression      I>2\s(I) 

_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 

_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. 
; 

_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^)+(0.0425P)^2^+1.2996P] 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          5747 
_refine_ls_number_parameters      337 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0660 
_refine_ls_R_factor_gt            0.0465 
_refine_ls_wR_factor_ref          0.1176 
_refine_ls_wR_factor_gt           0.1052 
_refine_ls_goodness_of_fit_ref    1.062 
_refine_ls_restrained_S_all       1.062 
_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 
N1 N 0.70873(7) 0.13061(12) 0.81720(12) 0.0238(3) Uani 1 1 d . . . 
N2 N 0.75618(7) 0.12241(12) 0.91202(12) 0.0241(3) Uani 1 1 d . . . 
N3 N 0.54624(7) 0.10577(12) 0.43169(12) 0.0234(3) Uani 1 1 d . . . 
N4 N 0.50106(7) 0.08399(12) 0.33610(12) 0.0229(3) Uani 1 1 d . . . 
O1 O 0.74469(6) 0.30614(9) 0.86354(9) 0.0195(2) Uani 1 1 d . . . 
O2 O 0.50488(6) 0.27231(9) 0.36597(9) 0.0192(2) Uani 1 1 d . . . 
C1 C 0.65688(8) 0.41073(13) 0.70138(13) 0.0223(3) Uani 0.50 1 d P A 1 
H1 H 0.6819 0.4545 0.7556 0.027 Uiso 0.50 1 d PR A 1 
N1C N 0.65688(8) 0.41073(13) 0.70138(13) 0.0223(3) Uani 0.50 1 d P A 2 
C2 C 0.66088(8) 0.29417(14) 0.70077(13) 0.0194(3) Uani 1 1 d . . . 
C3 C 0.62533(8) 0.22683(14) 0.61860(13) 0.0199(3) Uani 1 1 d . A . 
H3 H 0.6289 0.1470 0.6194 0.024 Uiso 1 1 d R . . 
C4 C 0.58404(8) 0.28324(13) 0.53463(13) 0.0191(3) Uani 1 1 d . . . 
C5 C 0.57756(8) 0.40113(13) 0.53491(13) 0.0247(3) Uani 0.50 1 d P A 2 
H5 H 0.5492 0.4391 0.4804 0.030 Uiso 0.50 1 d PR A 2 
N5 N 0.57756(8) 0.40113(13) 0.53491(13) 0.0247(3) Uani 0.50 1 d P A 1 
C6 C 0.61473(10) 0.46063(15) 0.61922(15) 0.0274(4) Uani 1 1 d . . . 
H6 H 0.6106 0.5404 0.6199 0.033 Uiso 1 1 d R A . 
C7 C 0.70394(8) 0.23868(14) 0.79210(13) 0.0193(3) Uani 1 1 d . A . 
C8 C 0.77564(8) 0.22697(13) 0.93551(14) 0.0193(3) Uani 1 1 d . . . 
C9 C 0.54622(8) 0.21595(13) 0.44572(13) 0.0192(3) Uani 1 1 d . A . 
C10 C 0.47826(8) 0.18333(13) 0.30077(13) 0.0183(3) Uani 1 1 d . . . 
C11 C 0.82595(8) 0.26802(13) 1.02390(13) 0.0188(3) Uani 1 1 d . . . 
C12 C 0.85553(8) 0.37828(14) 1.01494(14) 0.0209(3) Uani 1 1 d . . . 
H12 H 0.8422 0.4264 0.9539 0.025 Uiso 1 1 d R . . 
C13 C 0.90445(8) 0.41598(13) 1.09701(14) 0.0207(3) Uani 1 1 d . . . 
H13 H 0.9236 0.4895 1.0899 0.025 Uiso 1 1 d R . . 
C14 C 0.92597(8) 0.34633(13) 1.19040(14) 0.0190(3) Uani 1 1 d . . . 
C15 C 0.89560(8) 0.23657(14) 1.19824(14) 0.0208(3) Uani 1 1 d . . . 
H15 H 0.9085 0.1887 1.2597 0.025 Uiso 1 1 d R . . 
C16 C 0.84636(8) 0.19738(14) 1.11642(14) 0.0207(3) Uani 1 1 d . . . 
H16 H 0.8272 0.1239 1.1234 0.025 Uiso 1 1 d R . . 
C17 C 0.98056(9) 0.39254(14) 1.27890(14) 0.0216(3) Uani 1 1 d . . . 
C18 C 1.00193(9) 0.30288(15) 1.37075(15) 0.0273(4) Uani 1 1 d . . . 
H18A H 0.9606 0.2801 1.4141 0.034(3) Uiso 1 1 d R . . 
H18B H 1.0366 0.3357 1.4227 0.034(3) Uiso 1 1 d R . . 
H18C H 1.0220 0.2368 1.3329 0.034(3) Uiso 1 1 d R . . 
C19 C 0.94806(10) 0.49795(15) 1.34135(15) 0.0290(4) Uani 1 1 d . . . 
H19A H 0.9344 0.5545 1.2846 0.039(3) Uiso 1 1 d R . . 
H19B H 0.9828 0.5304 1.3935 0.039(3) Uiso 1 1 d R . . 
H19C H 0.9069 0.4745 1.3846 0.039(3) Uiso 1 1 d R . . 
C20 C 1.04824(9) 0.42912(17) 1.21334(16) 0.0312(4) Uani 1 1 d . . . 
H20A H 1.0677 0.3639 1.1731 0.036(3) Uiso 1 1 d R . . 
H20B H 1.0828 0.4580 1.2679 0.036(3) Uiso 1 1 d R . . 
H20C H 1.0365 0.4883 1.1581 0.036(3) Uiso 1 1 d R . . 
C21 C 0.42836(8) 0.20933(13) 0.20637(13) 0.0173(3) Uani 1 1 d . . . 
C22 C 0.42286(8) 0.31965(13) 0.15970(14) 0.0204(3) Uani 1 1 d . . . 
H22 H 0.4538 0.3773 0.1843 0.024 Uiso 1 1 d R . . 
C23 C 0.37096(8) 0.34379(13) 0.07657(14) 0.0207(3) Uani 1 1 d . . . 
H23 H 0.3687 0.4172 0.0444 0.025 Uiso 1 1 d R . . 
C24 C 0.32208(8) 0.26006(14) 0.03983(13) 0.0187(3) Uani 1 1 d . . . 
C25 C 0.33001(8) 0.14879(13) 0.08523(13) 0.0199(3) Uani 1 1 d . . . 
H25 H 0.2991 0.0910 0.0607 0.024 Uiso 1 1 d R . . 
C26 C 0.38263(8) 0.12274(13) 0.16558(13) 0.0195(3) Uani 1 1 d . . . 
H26 H 0.3877 0.0477 0.1925 0.023 Uiso 1 1 d R . . 
C27 C 0.25877(9) 0.28863(15) -0.04050(14) 0.0232(4) Uani 1 1 d . . . 
C28 C 0.19068(9) 0.28673(18) 0.03441(16) 0.0313(4) Uani 1 1 d . . . 
H28A H 0.1842 0.2114 0.0670 0.032(3) Uiso 1 1 d R . . 
H28B H 0.1503 0.3059 -0.0133 0.032(3) Uiso 1 1 d R . . 
H28C H 0.1952 0.3420 0.0961 0.032(3) Uiso 1 1 d R . . 
C29 C 0.26603(10) 0.40824(16) -0.09544(16) 0.0302(4) Uani 1 1 d . . . 
H29A H 0.2665 0.4656 -0.0353 0.037(3) Uiso 1 1 d R . . 
H29B H 0.2264 0.4217 -0.1468 0.037(3) Uiso 1 1 d R . . 
H29C H 0.3096 0.4123 -0.1387 0.037(3) Uiso 1 1 d R . . 
C30 C 0.25153(10) 0.19922(16) -0.13878(15) 0.0290(4) Uani 1 1 d . . . 
H30A H 0.2941 0.1990 -0.1849 0.032(3) Uiso 1 1 d R . . 
H30B H 0.2114 0.2186 -0.1871 0.032(3) Uiso 1 1 d R . . 
H30C H 0.2445 0.1243 -0.1055 0.032(3) Uiso 1 1 d 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 0.0248(7) 0.0217(7) 0.0248(7) 0.0013(6) -0.0076(6) -0.0028(6) 
N2 0.0250(7) 0.0220(7) 0.0251(7) 0.0002(6) -0.0076(6) -0.0026(6) 
N3 0.0230(7) 0.0239(7) 0.0233(7) -0.0045(6) -0.0047(5) 0.0020(6) 
N4 0.0242(7) 0.0214(7) 0.0230(7) -0.0032(6) -0.0060(6) 0.0028(5) 
O1 0.0194(6) 0.0193(5) 0.0197(5) -0.0011(4) -0.0042(4) -0.0010(4) 
O2 0.0209(6) 0.0179(5) 0.0187(5) -0.0015(4) -0.0042(4) -0.0006(4) 
C1 0.0266(8) 0.0218(7) 0.0185(7) -0.0017(6) -0.0003(6) -0.0054(6) 
N1C 0.0266(8) 0.0218(7) 0.0185(7) -0.0017(6) -0.0003(6) -0.0054(6) 
C2 0.0169(7) 0.0238(8) 0.0176(7) 0.0009(6) 0.0014(6) -0.0010(6) 
C3 0.0191(8) 0.0193(8) 0.0214(8) -0.0021(6) 0.0004(6) 0.0001(6) 
C4 0.0176(7) 0.0223(8) 0.0175(7) -0.0001(6) 0.0017(6) -0.0020(6) 
C5 0.0275(8) 0.0240(8) 0.0225(8) 0.0011(6) 0.0008(6) -0.0005(6) 
N5 0.0275(8) 0.0240(8) 0.0225(8) 0.0011(6) 0.0008(6) -0.0005(6) 
C6 0.0395(10) 0.0179(8) 0.0249(9) -0.0006(7) 0.0044(7) -0.0026(7) 
C7 0.0182(7) 0.0213(8) 0.0185(7) -0.0037(6) -0.0005(6) -0.0034(6) 
C8 0.0180(7) 0.0202(8) 0.0196(7) 0.0022(6) 0.0006(6) 0.0008(6) 
C9 0.0171(7) 0.0222(8) 0.0183(7) 0.0010(6) -0.0005(6) 0.0016(6) 
C10 0.0177(7) 0.0186(7) 0.0187(7) -0.0037(6) 0.0014(6) -0.0007(6) 
C11 0.0168(7) 0.0208(8) 0.0187(7) -0.0031(6) 0.0000(6) 0.0007(6) 
C12 0.0227(8) 0.0197(8) 0.0205(8) 0.0012(6) -0.0013(6) 0.0019(6) 
C13 0.0225(8) 0.0167(7) 0.0229(8) -0.0013(6) -0.0003(6) -0.0022(6) 
C14 0.0167(7) 0.0208(8) 0.0194(7) -0.0038(6) 0.0014(6) 0.0002(6) 
C15 0.0214(8) 0.0208(8) 0.0202(8) 0.0023(6) -0.0018(6) 0.0014(6) 
C16 0.0201(8) 0.0183(7) 0.0237(8) -0.0002(6) -0.0008(6) -0.0030(6) 
C17 0.0211(8) 0.0234(8) 0.0204(8) -0.0030(6) -0.0021(6) -0.0020(6) 
C18 0.0264(9) 0.0284(9) 0.0272(9) -0.0021(7) -0.0096(7) -0.0010(7) 
C19 0.0349(10) 0.0264(9) 0.0255(9) -0.0065(7) -0.0035(7) -0.0001(7) 
C20 0.0238(9) 0.0415(11) 0.0283(9) -0.0045(8) -0.0007(7) -0.0082(8) 
C21 0.0159(7) 0.0186(7) 0.0174(7) -0.0021(6) 0.0015(6) 0.0005(6) 
C22 0.0197(8) 0.0180(8) 0.0235(8) -0.0018(6) 0.0010(6) -0.0023(6) 
C23 0.0227(8) 0.0167(7) 0.0227(8) 0.0014(6) 0.0019(6) 0.0017(6) 
C24 0.0184(7) 0.0228(8) 0.0148(7) -0.0011(6) 0.0017(6) 0.0016(6) 
C25 0.0210(8) 0.0196(8) 0.0191(8) -0.0034(6) -0.0019(6) -0.0042(6) 
C26 0.0240(8) 0.0155(7) 0.0189(7) -0.0003(6) -0.0005(6) -0.0002(6) 
C27 0.0203(8) 0.0309(9) 0.0185(8) 0.0005(7) -0.0019(6) 0.0033(7) 
C28 0.0192(8) 0.0484(12) 0.0263(9) 0.0012(8) -0.0019(7) 0.0040(8) 
C29 0.0335(10) 0.0319(10) 0.0252(9) 0.0041(7) -0.0016(7) 0.0109(8) 
C30 0.0291(9) 0.0362(10) 0.0217(8) -0.0016(7) -0.0078(7) 0.0031(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 
N1 C7 1.291(2) . ? 
N1 N2 1.4069(18) . ? 
N2 C8 1.296(2) . ? 
N3 C9 1.290(2) . ? 
N3 N4 1.4071(18) . ? 
N4 C10 1.295(2) . ? 
O1 C8 1.3647(19) . ? 
O1 C7 1.3663(18) . ? 
O2 C9 1.3649(18) . ? 
O2 C10 1.3695(18) . ? 
C1 C2 1.356(2) . ? 
C1 C6 1.359(2) . ? 
C2 C3 1.394(2) . ? 
C2 C7 1.470(2) . ? 
C3 C4 1.398(2) . ? 
C4 C5 1.375(2) . ? 
C4 C9 1.467(2) . ? 
C5 C6 1.377(2) . ? 
C8 C11 1.463(2) . ? 
C10 C21 1.461(2) . ? 
C11 C16 1.395(2) . ? 
C11 C12 1.400(2) . ? 
C12 C13 1.384(2) . ? 
C13 C14 1.402(2) . ? 
C14 C15 1.400(2) . ? 
C14 C17 1.537(2) . ? 
C15 C16 1.392(2) . ? 
C17 C18 1.535(2) . ? 
C17 C20 1.538(2) . ? 
C17 C19 1.546(2) . ? 
C21 C22 1.393(2) . ? 
C21 C26 1.401(2) . ? 
C22 C23 1.389(2) . ? 
C23 C24 1.401(2) . ? 
C24 C25 1.402(2) . ? 
C24 C27 1.537(2) . ? 
C25 C26 1.382(2) . ? 
C27 C29 1.532(2) . ? 
C27 C30 1.539(2) . ? 
C27 C28 1.543(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 
C7 N1 N2 106.37(13) . . ? 
C8 N2 N1 105.92(13) . . ? 
C9 N3 N4 105.99(13) . . ? 
C10 N4 N3 106.33(13) . . ? 
C8 O1 C7 102.28(12) . . ? 
C9 O2 C10 102.10(12) . . ? 
C2 C1 C6 117.04(14) . . ? 
C1 C2 C3 122.52(15) . . ? 
C1 C2 C7 117.67(14) . . ? 
C3 C2 C7 119.80(14) . . ? 
C2 C3 C4 117.79(14) . . ? 
C5 C4 C3 120.95(14) . . ? 
C5 C4 C9 119.34(14) . . ? 
C3 C4 C9 119.70(14) . . ? 
C4 C5 C6 117.20(15) . . ? 
C1 C6 C5 124.45(16) . . ? 
N1 C7 O1 112.67(14) . . ? 
N1 C7 C2 128.55(14) . . ? 
O1 C7 C2 118.77(14) . . ? 
N2 C8 O1 112.76(14) . . ? 
N2 C8 C11 129.05(14) . . ? 
O1 C8 C11 118.17(13) . . ? 
N3 C9 O2 113.11(13) . . ? 
N3 C9 C4 127.98(14) . . ? 
O2 C9 C4 118.90(13) . . ? 
N4 C10 O2 112.46(13) . . ? 
N4 C10 C21 128.78(14) . . ? 
O2 C10 C21 118.74(13) . . ? 
C16 C11 C12 119.13(14) . . ? 
C16 C11 C8 120.72(14) . . ? 
C12 C11 C8 120.13(14) . . ? 
C13 C12 C11 120.09(15) . . ? 
C12 C13 C14 121.77(15) . . ? 
C15 C14 C13 117.34(14) . . ? 
C15 C14 C17 123.09(14) . . ? 
C13 C14 C17 119.57(14) . . ? 
C16 C15 C14 121.58(15) . . ? 
C15 C16 C11 120.08(15) . . ? 
C18 C17 C14 112.89(13) . . ? 
C18 C17 C20 108.06(14) . . ? 
C14 C17 C20 108.77(13) . . ? 
C18 C17 C19 108.74(14) . . ? 
C14 C17 C19 108.71(13) . . ? 
C20 C17 C19 109.62(14) . . ? 
C22 C21 C26 119.19(14) . . ? 
C22 C21 C10 121.46(14) . . ? 
C26 C21 C10 119.28(14) . . ? 
C23 C22 C21 120.05(14) . . ? 
C22 C23 C24 121.53(14) . . ? 
C23 C24 C25 117.39(14) . . ? 
C23 C24 C27 122.28(14) . . ? 
C25 C24 C27 120.20(14) . . ? 
C26 C25 C24 121.66(14) . . ? 
C25 C26 C21 120.03(14) . . ? 
C29 C27 C24 111.91(14) . . ? 
C29 C27 C30 108.53(14) . . ? 
C24 C27 C30 111.10(13) . . ? 
C29 C27 C28 108.52(14) . . ? 
C24 C27 C28 107.54(13) . . ? 
C30 C27 C28 109.17(14) . . ? 

_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.312 
_refine_diff_density_min   -0.295 
_refine_diff_density_rms    0.050 

#============================================END