#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005360.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005360 _journal_name_full 'Acta Crystallography' _journal_year 1996 _journal_volume C52 _journal_page_first 2337 _journal_page_last 2340 _publ_section_title ; Racemic \a,\a'-o-Xylylene-1,1'-bis[(3,5-dimethyl-5,6-dihydro-1,3,5-triazine-6-spiro- 9'-fluorene)-2,4(1H,3H)-dione] ; _chemical_formula_iupac 'C42 H36 N6 O4' _chemical_formula_sum 'C42 H36 N6 O4' _chemical_formula_weight 688.78 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 14.153(6) _cell_length_b 14.054(4) _cell_length_c 17.959(4) _cell_angle_alpha 90. _cell_angle_beta 102.90(2) _cell_angle_gamma 90. _cell_volume 3482(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.314 _cell_measurement_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.5750(4) 0.2901(4) 0.7694(3) 0.072(3) O2 0.6636(4) 0.0263(4) 0.9121(3) 0.061(2) O3 1.1846(3) 0.2464(4) 1.1232(3) 0.059(2) O4 0.9480(3) 0.0325(4) 1.1270(3) 0.067(2) N1 0.5465(4) 0.2855(4) 0.8886(3) 0.035(2) N2 0.6099(4) 0.1541(5) 0.8378(3) 0.046(3) N3 0.5946(3) 0.1485(4) 0.9650(3) 0.0294(19) N4 1.0289(4) 0.2925(4) 1.0808(3) 0.043(2) N5 1.0672(4) 0.1339(4) 1.1133(3) 0.042(2) N6 0.9037(4) 0.1811(4) 1.0834(3) 0.034(2) C1 0.5111(5) 0.2787(5) 1.0173(4) 0.031(3) C2 0.5808(5) 0.3328(5) 1.0634(4) 0.037(3) C3 0.5579(5) 0.3775(5) 1.1261(4) 0.043(3) C4 0.4661(6) 0.3675(6) 1.1402(4) 0.054(3) C5 0.3951(5) 0.3141(5) 1.0926(4) 0.045(3) C6 0.4187(5) 0.2692(5) 1.0309(4) 0.034(3) C7 0.3598(5) 0.2101(5) 0.9704(4) 0.036(3) C8 0.2642(5) 0.1815(5) 0.9583(4) 0.048(3) C9 0.2265(5) 0.1242(6) 0.8967(5) 0.055(3) C10 0.2831(5) 0.0951(5) 0.8470(4) 0.048(3) C11 0.3796(5) 0.1246(5) 0.8587(4) 0.039(3) C12 0.4167(4) 0.1812(4) 0.9204(4) 0.032(3) C13 0.5199(4) 0.2238(5) 0.9460(4) 0.034(3) C14 0.5754(5) 0.2476(6) 0.8275(5) 0.046(3) C15 0.6241(5) 0.1039(6) 0.9058(4) 0.042(3) C16 0.5943(4) 0.0891(5) 1.0324(4) 0.036(3) C17 0.6484(5) 0.1281(4) 1.1095(4) 0.031(2) C18 0.5984(5) 0.1330(5) 1.1672(4) 0.037(3) C19 0.6434(5) 0.1604(5) 1.2404(4) 0.046(3) C20 0.7408(6) 0.1823(5) 1.2559(4) 0.046(3) C21 0.7920(5) 0.1794(5) 1.1991(4) 0.043(3) C22 0.7465(5) 0.1529(4) 1.1250(4) 0.029(2) C23 0.8012(4) 0.1496(5) 1.0619(4) 0.037(3) C24 0.9701(5) 0.1116(6) 1.1084(4) 0.046(3) C25 1.0985(5) 0.2269(6) 1.1062(4) 0.044(3) C26 0.9283(4) 0.2674(5) 1.0460(4) 0.036(3) C27 0.8614(5) 0.3498(5) 1.0540(4) 0.040(3) C28 0.8509(5) 0.3933(6) 1.1206(4) 0.050(3) C29 0.7922(7) 0.4745(6) 1.1135(6) 0.067(4) C30 0.7477(6) 0.5076(6) 1.0437(7) 0.072(4) C31 0.7572(6) 0.4649(6) 0.9770(5) 0.061(3) C32 0.8154(5) 0.3849(6) 0.9823(4) 0.046(3) C33 0.8444(5) 0.3277(6) 0.9233(4) 0.049(3) C34 0.8206(6) 0.3338(7) 0.8441(5) 0.074(4) C35 0.8651(8) 0.2705(9) 0.8026(5) 0.091(5) C36 0.9309(8) 0.2041(8) 0.8386(5) 0.088(4) C37 0.9535(5) 0.1958(6) 0.9168(5) 0.059(3) C38 0.9101(5) 0.2589(6) 0.9588(4) 0.042(3) C39 0.5014(5) 0.3797(5) 0.8780(4) 0.049(3) C40 0.6399(6) 0.1076(6) 0.7736(4) 0.078(4) C41 1.0626(5) 0.3851(6) 1.0595(4) 0.067(3) C42 1.1410(5) 0.0626(6) 1.1442(5) 0.078(4) H2 0.6433 0.3396 1.0528 0.0445 H3 0.6052 0.4149 1.1594 0.0519 H4 0.4515 0.3980 1.1834 0.0655 H5 0.3320 0.3085 1.1022 0.0547 H8 0.2249 0.2012 0.9920 0.0583 H9 0.1608 0.1043 0.8881 0.0663 H10 0.2563 0.0550 0.8050 0.0579 H11 0.4186 0.1058 0.8245 0.0466 H16a 0.6226 0.0296 1.0248 0.0427 H16b 0.5286 0.0796 1.0350 0.0427 H18 0.5315 0.1172 1.1563 0.0444 H19 0.6079 0.1640 1.2793 0.0553 H20 0.7729 0.1995 1.3064 0.0547 H21 0.8589 0.1956 1.2105 0.0513 H23a 0.7683 0.1894 1.0215 0.0440 H23b 0.8003 0.0858 1.0442 0.0440 H28 0.8822 0.3691 1.1692 0.0598 H29 0.7835 0.5066 1.1581 0.0805 H30 0.7083 0.5628 1.0407 0.0864 H31 0.7248 0.4895 0.9288 0.0734 H34 0.7754 0.3797 0.8188 0.0884 H35 0.8495 0.2735 0.7484 0.1089 H36 0.9613 0.1631 0.8089 0.1058 H37 0.9975 0.1485 0.9415 0.0705 H39a 0.4894 0.3968 0.8256 0.0590 H39b 0.5435 0.4251 0.9075 0.0590 H39c 0.4419 0.3783 0.8941 0.0590 H40a 0.5894 0.1125 0.7290 0.0936 H40b 0.6533 0.0424 0.7854 0.0936 H40c 0.6966 0.1377 0.7650 0.0936 H41a 1.0636 0.3847 1.0068 0.0810 H41b 1.1260 0.3971 1.0890 0.0810 H41c 1.0199 0.4335 1.0689 0.0810 H42a 1.1266 0.0050 1.1163 0.0941 H42b 1.2028 0.0851 1.1399 0.0941 H42c 1.1413 0.0514 1.1964 0.0941