#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000012.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_8000012
_publ_section_title
;
 Cooperative Enhancement of Two-photon Absorption of Multibranched
 Compounds with Vinylenes Attaching to the s-Triazine Core
;
_chemical_formula_sum 'C30 H35 N5'
loop_
_publ_author_name
 'Yue-Zhi Cui'
 'Qi Fang'
 'Gang Xue'
 'Gui-Bao Xu'
 'Lei Yin'
 'Wen-Tao Yu'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            644
_cell_measurement_temperature  293(2)
_diffrn_ambient_temperature    293(2)
_cell_length_a       15.3630(16)
_cell_length_b       9.2689(11)
_cell_length_c       18.785(3)
_cell_angle_alpha    90.00
_cell_angle_beta     97.508(9)
_cell_angle_gamma    90.00
_cell_volume          2652.02
_symmetry_space_group_name_H-M  'P 21/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'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
N1 1 -0.0263(5) 0.2093(8) -0.4226(4) 1 0.138(3) Uani d .
N2 1 0.2523(5) 0.0905(9) 0.0174(6) 1 0.130(3) Uani d .
N3 1 0.2908(6) 0.3214(10) -0.0229(4) 1 0.121(2) Uani d .
N4 1 0.3597(5) 0.2320(11) 0.0903(4) 1 0.123(2) Uani d .
N5 1 0.6313(5) 1.0267(10) 0.1732(4) 1 0.139(2) Uani d .
C21 1 0.4947(5) 0.7504(13) 0.0718(4) 1 0.123(3) Uani d .
H21A 1 0.4642 0.7386 0.0261 1 0.148 Uiso calc R
C22 1 0.5397(6) 0.8783(11) 0.0888(4) 1 0.120(3) Uani d .
H22A 1 0.5378 0.9517 0.0549 1 0.143 Uiso calc R
C23 1 0.5873(5) 0.8974(11) 0.1560(5) 1 0.106(2) Uani d .
C24 1 0.5867(5) 0.7886(12) 0.2052(4) 1 0.113(3) Uani d .
H24A 1 0.6168 0.8003 0.2511 1 0.136 Uiso calc R
C25 1 0.5425(6) 0.6628(10) 0.1876(4) 1 0.117(3) Uani d .
H25A 1 0.5452 0.5899 0.2218 1 0.140 Uiso calc R
C26 1 0.6935(6) 1.0374(10) 0.2392(5) 1 0.164(3) Uani d .
H26A 1 0.7250 0.9471 0.2477 1 0.197 Uiso calc R
H26B 1 0.6619 1.0558 0.2797 1 0.197 Uiso calc R
C27 1 0.7574(9) 1.1578(16) 0.2322(7) 1 0.240(6) Uani d DU
H27A 1 0.7885 1.1767 0.2797 1 0.289 Uiso calc R
H27B 1 0.8004 1.1228 0.2029 1 0.289 Uiso calc R
C28 1 0.7244(9) 1.2948(12) 0.2023(6) 1 0.185(4) Uani d D
H28A 1 0.6967 1.3465 0.2382 1 0.222 Uiso calc R
H28B 1 0.7734 1.3525 0.1908 1 0.222 Uiso calc R
C29 1 0.6613(8) 1.2772(13) 0.1378(7) 1 0.198(4) Uani d D
H29A 1 0.6260 1.3641 0.1307 1 0.237 Uiso calc R
H29B 1 0.6931 1.2668 0.0968 1 0.237 Uiso calc R
C30 1 0.6043(8) 1.1569(15) 0.1399(5) 1 0.212(5) Uani d D
H30A 1 0.5545 1.1903 0.1623 1 0.254 Uiso calc R
H30B 1 0.5821 1.1341 0.0905 1 0.254 Uiso calc R
C1 1 -0.1030(7) 0.1275(12) -0.4314(5) 1 0.188(4) Uani d D
H1A 1 -0.1409 0.1641 -0.3981 1 0.226 Uiso calc R
H1B 1 -0.0875 0.0294 -0.4169 1 0.226 Uiso calc R
C2 1 -0.1542(7) 0.1212(14) -0.5016(7) 1 0.234(5) Uani d DU
H2A 1 -0.1567 0.0205 -0.5156 1 0.281 Uiso calc R
H2B 1 -0.2135 0.1490 -0.4952 1 0.281 Uiso calc R
C3 1 -0.1328(7) 0.1987(14) -0.5608(6) 1 0.197(5) Uani d D
H3A 1 -0.1812 0.2632 -0.5765 1 0.236 Uiso calc R
H3B 1 -0.1284 0.1308 -0.5994 1 0.236 Uiso calc R
C4 1 -0.0549(9) 0.2814(13) -0.5511(6) 1 0.233(6) Uani d D
H4A 1 -0.0703 0.3800 -0.5647 1 0.280 Uiso calc R
H4B 1 -0.0169 0.2460 -0.5846 1 0.280 Uiso calc R
C5 1 -0.0042(6) 0.2849(11) -0.4806(6) 1 0.177(4) Uani d U
H5A 1 0.0548 0.2551 -0.4869 1 0.213 Uiso calc R
H5B 1 -0.0003 0.3855 -0.4662 1 0.213 Uiso calc R
C6 1 0.0220(6) 0.2146(11) -0.3553(5) 1 0.115(3) Uani d .
C7 1 0.0858(7) 0.3184(10) -0.3428(6) 1 0.138(3) Uani d .
H7A 1 0.0961 0.3813 -0.3794 1 0.166 Uiso calc R
C8 1 0.1336(6) 0.3292(10) -0.2774(8) 1 0.150(3) Uani d .
H8A 1 0.1761 0.4010 -0.2696 1 0.179 Uiso calc R
C9 1 0.1217(7) 0.2379(14) -0.2218(6) 1 0.127(3) Uani d D
C10 1 0.0573(7) 0.1337(10) -0.2363(5) 1 0.124(3) Uani d .
H10A 1 0.0465 0.0699 -0.2003 1 0.149 Uiso calc R
C11 1 0.0101(5) 0.1232(10) -0.3017(6) 1 0.127(3) Uani d .
H11A 1 -0.0319 0.0508 -0.3101 1 0.153 Uiso calc R
C12 1 0.1809(6) 0.2610(9) -0.1506(6) 1 0.134(3) Uani d D
H12A 1 0.2167 0.3423 -0.1458 1 0.161 Uiso calc R
C13 1 0.1837(6) 0.1732(9) -0.0969(6) 1 0.131(3) Uani d D
H13A 1 0.1459 0.0945 -0.0997 1 0.157 Uiso calc R
C14 1 0.2484(6) 0.1973(16) -0.0290(6) 1 0.127(3) Uani d D
C15 1 0.3109(7) 0.1127(13) 0.0766(5) 1 0.116(3) Uani d .
C16 1 0.3464(6) 0.3348(13) 0.0386(7) 1 0.120(3) Uani d .
C17 1 0.3184(5) -0.0094(9) 0.1283(4) 1 0.147(3) Uani d .
H17A 1 0.2792 -0.0853 0.1101 1 0.220 Uiso calc R
H17B 1 0.3033 0.0231 0.1736 1 0.220 Uiso calc R
H17C 1 0.3776 -0.0450 0.1346 1 0.220 Uiso calc R
C18 1 0.3957(7) 0.4746(13) 0.0491(5) 1 0.136(3) Uani d .
H18A 1 0.3891 0.5433 0.0127 1 0.163 Uiso calc R
C19 1 0.4453(6) 0.5006(12) 0.1056(5) 1 0.123(3) Uani d .
H19A 1 0.4524 0.4287 0.1403 1 0.148 Uiso calc R
C20 1 0.4943(5) 0.6391(12) 0.1218(5) 1 0.108(3) Uani d .
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 0.114(6) 0.173(7) 0.128(6) 0.047(5) 0.014(5) -0.039(5)
N2 0.125(6) 0.139(7) 0.128(6) 0.000(6) 0.029(6) -0.012(6)
N3 0.109(5) 0.143(7) 0.113(6) -0.005(5) 0.019(5) 0.005(5)
N4 0.112(6) 0.146(7) 0.114(6) -0.012(6) 0.026(4) -0.017(6)
N5 0.147(6) 0.103(6) 0.154(7) -0.003(6) -0.027(5) 0.013(6)
C21 0.116(7) 0.165(9) 0.085(6) -0.018(7) 0.005(5) 0.000(7)
C22 0.129(7) 0.148(9) 0.078(6) 0.013(6) -0.001(5) -0.003(6)
C23 0.112(6) 0.097(7) 0.111(7) 0.000(7) 0.020(6) 0.002(6)
C24 0.119(7) 0.117(7) 0.099(6) -0.006(7) 0.000(5) 0.004(6)
C25 0.135(7) 0.118(8) 0.096(6) 0.008(6) 0.010(5) 0.010(6)
C26 0.141(7) 0.178(10) 0.171(8) 0.039(7) 0.007(7) -0.033(8)
C27 0.238(9) 0.215(9) 0.247(9) -0.009(8) -0.050(8) -0.022(9)
C28 0.236(13) 0.168(11) 0.154(9) -0.025(8) 0.033(8) -0.056(10)
C29 0.202(12) 0.132(10) 0.246(13) -0.012(10) -0.015(10) -0.021(9)
C30 0.256(14) 0.153(10) 0.205(10) 0.064(9) -0.051(9) -0.060(12)
C1 0.121(7) 0.299(13) 0.138(8) -0.008(8) -0.005(6) -0.030(9)
C2 0.206(9) 0.286(10) 0.204(8) 0.036(8) 0.003(8) -0.069(8)
C3 0.153(9) 0.264(14) 0.159(9) 0.018(10) -0.033(8) -0.013(10)
C4 0.245(13) 0.290(14) 0.140(9) 0.061(9) -0.062(9) -0.078(12)
C5 0.191(8) 0.187(7) 0.149(6) 0.006(6) 0.008(7) -0.055(7)
C6 0.105(7) 0.141(8) 0.095(7) -0.005(7) -0.007(6) -0.013(6)
C7 0.148(8) 0.140(8) 0.120(8) 0.015(6) -0.010(6) -0.029(7)
C8 0.148(9) 0.135(9) 0.163(9) -0.006(8) 0.012(8) -0.034(7)
C9 0.115(8) 0.150(10) 0.114(8) -0.023(7) 0.005(7) 0.016(7)
C10 0.128(7) 0.140(8) 0.106(7) 0.007(6) 0.020(6) -0.010(7)
C11 0.123(7) 0.160(8) 0.100(6) 0.020(7) 0.015(6) -0.027(6)
C12 0.147(8) 0.114(7) 0.152(8) 0.005(7) 0.055(7) 0.016(7)
C13 0.124(7) 0.119(7) 0.158(8) 0.013(7) 0.046(7) -0.007(6)
C14 0.094(7) 0.154(11) 0.137(10) -0.052(9) 0.028(7) -0.016(8)
C15 0.092(6) 0.154(10) 0.104(7) -0.017(7) 0.019(6) 0.005(7)
C16 0.099(7) 0.138(10) 0.128(8) -0.035(8) 0.028(7) 0.002(7)
C17 0.143(7) 0.159(8) 0.137(6) 0.041(6) 0.016(5) -0.005(6)
C18 0.122(7) 0.158(10) 0.131(8) -0.012(7) 0.026(6) 0.028(7)
C19 0.102(6) 0.163(10) 0.101(6) -0.008(7) 0.004(5) 0.019(7)
C20 0.101(6) 0.137(8) 0.088(6) -0.002(7) 0.018(6) 0.013(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C5 1.374(9)
N1 C6 1.381(8)
N1 C1 1.393(9)
N2 C14 1.315(11)
N2 C15 1.353(9)
N3 C14 1.319(10)
N3 C16 1.350(9)
N4 C15 1.341(10)
N4 C16 1.358(10)
N5 C23 1.394(9)
N5 C30 1.396(10)
N5 C26 1.467(9)
C21 C22 1.388(9)
C21 C20 1.395(9)
C21 H21A 0.9300
C22 C23 1.384(8)
C22 H22A 0.9300
C23 C24 1.369(9)
C24 C25 1.368(9)
C24 H24A 0.9300
C25 C20 1.374(9)
C25 H25A 0.9300
C26 C27 1.503(12)
C26 H26A 0.9700
C26 H26B 0.9700
C27 C28 1.452(10)
C27 H27A 0.9700
C27 H27B 0.9700
C28 C29 1.460(11)
C28 H28A 0.9700
C28 H28B 0.9700
C29 C30 1.421(10)
C29 H29A 0.9700
C29 H29B 0.9700
C30 H30A 0.9700
C30 H30B 0.9700
C1 C2 1.445(9)
C1 H1A 0.9700
C1 H1B 0.9700
C2 C3 1.398(10)
C2 H2A 0.9700
C2 H2B 0.9700
C3 C4 1.412(10)
C3 H3A 0.9700
C3 H3B 0.9700
C4 C5 1.447(10)
C4 H4A 0.9700
C4 H4B 0.9700
C5 H5A 0.9700
C5 H5B 0.9700
C6 C11 1.346(9)
C6 C7 1.372(9)
C7 C8 1.351(10)
C7 H7A 0.9300
C8 C9 1.374(10)
C8 H8A 0.9300
C9 C10 1.384(10)
C9 C12 1.530(10)
C10 C11 1.346(8)
C10 H10A 0.9300
C11 H11A 0.9300
C12 C13 1.292(7)
C12 H12A 0.9300
C13 C14 1.529(10)
C13 H13A 0.9300
C15 C17 1.486(9)
C16 C18 1.501(11)
C17 H17A 0.9600
C17 H17B 0.9600
C17 H17C 0.9600
C18 C19 1.245(8)
C18 H18A 0.9300
C19 C20 1.499(10)
C19 H19A 0.9300