#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011216.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_2011216
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  997
_journal_page_last  998
_publ_section_title
;
Inclusion of HNEt~3~^+^ in an acyclic tetraphenolate
;
loop_
_publ_author_name
  'Leverd, Pascal C.'
  'Weber, Dirk'
  'Habicher, Wolf D.'
  'Nierlich, Martine'
_chemical_formula_moiety  'C6 H16 N + , C39 H47 O4 - , C2 H3 N'
_chemical_formula_sum  'C47 H66 N2 O4'
_chemical_formula_weight  723.02
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  16.024(3)
_cell_length_b  17.073(3)
_cell_length_c  16.067(3)
_cell_angle_alpha  90.00
_cell_angle_beta  106.75(3)
_cell_angle_gamma  90.00
_cell_volume  4209.1(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.141
_diffrn_ambient_temperature  100(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .32625(10)  .12633(7)  .55719(8)  .0313(3) Uani d . 1 . . O
  O2  .28551(8)  .20731(7)  .40769(8)  .0257(3) Uani d . 1 . . O
  O3  .28826(8)  .19770(6)  .25329(7)  .0211(3) Uani d . 1 . . O
  O4  .43541(9)  .28074(7)  .29659(8)  .0275(3) Uani d . 1 . . O
  C11  .32510(12)  .16343(10)  .63245(11)  .0222(4) Uani d . 1 . . C
  C12  .32054(11)  .11636(10)  .70262(11)  .0223(4) Uani d . 1 . . C
  C13  .32214(13)  .15443(11)  .77964(12)  .0285(4) Uani d . 1 . . C
  H13A  .3196  .1243  .8271  .034 Uiso calc R 1 . . H
  C14  .32738(14)  .23598(11)  .78903(12)  .0323(5) Uani d . 1 . . C
  C15  .33020(13)  .27982(11)  .71751(12)  .0303(4) Uani d . 1 . . C
  H15A  .3336  .3341  .7225  .036 Uiso calc R 1 . . H
  C16  .32821(12)  .24578(10)  .63875(11)  .0231(4) Uani d . 1 . . C
  C17  .32661(12)  .29687(10)  .56090(11)  .0249(4) Uani d . 1 . . C
  H17A  .3439  .3497  .5809  .030 Uiso calc R 1 . . H
  H17B  .3690  .2770  .5335  .030 Uiso calc R 1 . . H
  C18  .33149(19)  .27309(14)  .87532(14)  .0539(7) Uani d . 1 . . C
  H18A  .3609  .2385  .9215  .081 Uiso calc R 1 . . H
  H18B  .2734  .2827  .8784  .081 Uiso calc R 1 . . H
  H18C  .3627  .3217  .8809  .081 Uiso calc R 1 . . H
  C19  .31458(13)  .02651(11)  .69526(12)  .0285(4) Uani d . 1 . . C
  C19A  .30778(15)  -.01189(12)  .77920(13)  .0383(5) Uani d . 1 . . C
  H19A  .2562  .0064  .7920  .057 Uiso calc R 1 . . H
  H19B  .3581  .0015  .8262  .057 Uiso calc R 1 . . H
  H19C  .3048  -.0677  .7720  .057 Uiso calc R 1 . . H
  C19B  .39693(16)  -.00555(12)  .67726(15)  .0432(6) Uani d . 1 . . C
  H19D  .4010  .0145  .6227  .065 Uiso calc R 1 . . H
  H19E  .3942  -.0617  .6748  .065 Uiso calc R 1 . . H
  H19F  .4472  .0104  .7229  .065 Uiso calc R 1 . . H
  C19C  .23348(16)  .00258(13)  .62246(15)  .0494(6) Uani d . 1 . . C
  H19G  .1822  .0194  .6368  .074 Uiso calc R 1 . . H
  H19H  .2324  -.0533  .6160  .074 Uiso calc R 1 . . H
  H19I  .2351  .0267  .5690  .074 Uiso calc R 1 . . H
  C21  .21966(12)  .25387(10)  .41832(11)  .0219(4) Uani d . 1 . . C
  C22  .23800(12)  .29970(10)  .49399(11)  .0226(4) Uani d . 1 . . C
  C23  .17275(13)  .34865(10)  .50564(12)  .0258(4) Uani d . 1 . . C
  H23A  .1843  .3797  .5552  .031 Uiso calc R 1 . . H
  C24  .09038(13)  .35234(11)  .44490(12)  .0282(4) Uani d . 1 . . C
  C25  .07421(13)  .30441(10)  .37202(12)  .0264(4) Uani d . 1 . . C
  H25A  .0194  .3058  .3315  .032 Uiso calc R 1 . . H
  C26  .13730(12)  .25436(10)  .35764(11)  .0212(4) Uani d . 1 . . C
  C27  .11637(12)  .20294(10)  .27688(11)  .0245(4) Uani d . 1 . . C
  H27A  .1481  .1541  .2913  .029 Uiso calc R 1 . . H
  H27B  .0547  .1907  .2599  .029 Uiso calc R 1 . . H
  C28  .02158(14)  .40659(13)  .45894(14)  .0402(5) Uani d . 1 . . C
  H28A  .0426  .4311  .5149  .060 Uiso calc R 1 . . H
  H28B  -.0302  .3772  .4564  .060 Uiso calc R 1 . . H
  H28C  .0085  .4461  .4145  .060 Uiso calc R 1 . . H
  C31  .22443(12)  .23644(9)  .19300(11)  .0199(4) Uani d . 1 . . C
  C32  .13873(12)  .23980(10)  .19998(11)  .0212(4) Uani d . 1 . . C
  C33  .07487(12)  .27958(10)  .13676(11)  .0247(4) Uani d . 1 . . C
  H33A  .0186  .2820  .1420  .030 Uiso calc R 1 . . H
  C34  .09231(12)  .31590(10)  .06603(12)  .0260(4) Uani d . 1 . . C
  C35  .17751(12)  .31242(10)  .06109(11)  .0242(4) Uani d . 1 . . C
  H35A  .1906  .3366  .0145  .029 Uiso calc R 1 . . H
  C36  .24386(12)  .27420(9)  .12298(11)  .0207(4) Uani d . 1 . . C
  C37  .33612(12)  .27597(10)  .11588(11)  .0229(4) Uani d . 1 . . C
  H37A  .3336  .2752  .0548  .027 Uiso calc R 1 . . H
  H37B  .3659  .2287  .1422  .027 Uiso calc R 1 . . H
  C38  .02127(13)  .35581(12)  -.00416(13)  .0361(5) Uani d . 1 . . C
  H38A  -.0172  .3832  .0219  .054 Uiso calc R 1 . . H
  H38B  -.0111  .3172  -.0440  .054 Uiso calc R 1 . . H
  H38C  .0470  .3924  -.0349  .054 Uiso calc R 1 . . H
  C41  .43774(12)  .34478(10)  .24627(11)  .0225(4) Uani d . 1 . . C
  C42  .38952(11)  .34635(10)  .15836(11)  .0220(4) Uani d . 1 . . C
  C43  .39326(12)  .41272(10)  .10948(12)  .0251(4) Uani d . 1 . . C
  H43A  .3607  .4139  .0513  .030 Uiso calc R 1 . . H
  C44  .44384(13)  .47724(10)  .14446(12)  .0276(4) Uani d . 1 . . C
  C45  .49240(12)  .47294(10)  .23148(12)  .0266(4) Uani d . 1 . . C
  H45A  .5271  .5155  .2557  .032 Uiso calc R 1 . . H
  C46  .49189(12)  .40814(11)  .28446(12)  .0247(4) Uani d . 1 . . C
  C47  .55121(13)  .40428(12)  .37861(12)  .0304(4) Uani d . 1 . . C
  C47A  .49863(15)  .38958(13)  .44372(13)  .0397(5) Uani d . 1 . . C
  H47A  .5377  .3865  .5015  .060 Uiso calc R 1 . . H
  H47B  .4671  .3412  .4296  .060 Uiso calc R 1 . . H
  H47C  .4583  .4318  .4406  .060 Uiso calc R 1 . . H
  C47B  .60091(15)  .48141(13)  .40571(14)  .0411(5) Uani d . 1 . . C
  H47D  .6352  .4781  .4654  .062 Uiso calc R 1 . . H
  H47E  .5601  .5238  .3989  .062 Uiso calc R 1 . . H
  H47F  .6385  .4906  .3697  .062 Uiso calc R 1 . . H
  C47C  .61828(14)  .33849(13)  .38518(14)  .0399(5) Uani d . 1 . . C
  H47G  .6549  .3347  .4440  .060 Uiso calc R 1 . . H
  H47H  .6534  .3500  .3474  .060 Uiso calc R 1 . . H
  H47I  .5884  .2897  .3683  .060 Uiso calc R 1 . . H
  C48  .44711(15)  .54927(12)  .09064(14)  .0386(5) Uani d . 1 . . C
  H48A  .4953  .5816  .1209  .058 Uiso calc R 1 . . H
  H48B  .3938  .5782  .0811  .058 Uiso calc R 1 . . H
  H48C  .4543  .5337  .0357  .058 Uiso calc R 1 . . H
  N1  .18773(10)  .54503(9)  .26795(10)  .0233(3) Uani d . 1 . . N
  C1  .27162(12)  .50116(10)  .30186(12)  .0263(4) Uani d . 1 . . C
  H1AA  .3043  .5237  .3571  .032 Uiso calc R 1 . . H
  H1AB  .3060  .5075  .2616  .032 Uiso calc R 1 . . H
  C2  .25848(14)  .41482(11)  .31432(14)  .0335(5) Uani d . 1 . . C
  H2A1  .3141  .3899  .3369  .050 Uiso calc R 1 . . H
  H2A2  .2281  .3917  .2595  .050 Uiso calc R 1 . . H
  H2A3  .2248  .4081  .3545  .050 Uiso calc R 1 . . H
  C3  .13098(13)  .54373(11)  .32795(12)  .0279(4) Uani d . 1 . . C
  H1BA  .1073  .4915  .3279  .033 Uiso calc R 1 . . H
  H1BB  .0825  .5793  .3057  .033 Uiso calc R 1 . . H
  C4  .17847(14)  .56660(12)  .42072(13)  .0338(5) Uani d . 1 . . C
  H2B1  .2150  .5241  .4488  .051 Uiso calc R 1 . . H
  H2B2  .1368  .5781  .4516  .051 Uiso calc R 1 . . H
  H2B3  .2137  .6121  .4205  .051 Uiso calc R 1 . . H
  C5  .13507(13)  .51849(11)  .17922(12)  .0292(4) Uani d . 1 . . C
  H1CA  .0863  .5540  .1579  .035 Uiso calc R 1 . . H
  H1CB  .1116  .4669  .1841  .035 Uiso calc R 1 . . H
  C6  .18634(15)  .51513(11)  .11391(13)  .0364(5) Uani d . 1 . . C
  H2C1  .1473  .5064  .0569  .055 Uiso calc R 1 . . H
  H2C2  .2277  .4731  .1286  .055 Uiso calc R 1 . . H
  H2C3  .2166  .5638  .1146  .055 Uiso calc R 1 . . H
  N2  .03583(14)  .32827(12)  .66329(16)  .0591(6) Uani d . 1 . . N
  C7  .09630(15)  .19802(12)  .62241(17)  .0457(6) Uani d . 1 . . C
  H1A  .0637  .1550  .6358  .069 Uiso calc R 1 . . H
  H1B  .1566  .1926  .6547  .069 Uiso calc R 1 . . H
  H1C  .0908  .1980  .5613  .069 Uiso calc R 1 . . H
  C8  .06287(15)  .27073(13)  .64570(15)  .0414(5) Uani d . 1 . . C
  H3  .2028(14)  .5996(13)  .2598(14)  .046(6) Uiso d . 1 . . H
  H1  .3161(19)  .1622(17)  .5088(19)  .086(10) Uiso d . 1 . . H
  H4  .3804(17)  .2501(14)  .2718(15)  .058(7) Uiso d . 1 . . H
  H2  .2845(16)  .2030(14)  .3426(17)  .062(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .0520(9)  .0244(7)  .0188(7)  .0055(6)  .0123(6)  -.0007(6)
  O2  .0291(8)  .0289(7)  .0210(7)  .0093(5)  .0102(6)  .0019(6)
  O3  .0247(7)  .0201(6)  .0186(6)  .0032(5)  .0062(5)  .0015(5)
  O4  .0287(8)  .0296(7)  .0224(7)  -.0043(6)  .0043(6)  .0053(6)
  C11  .0214(10)  .0260(9)  .0191(9)  .0031(7)  .0056(7)  -.0026(8)
  C12  .0181(9)  .0266(9)  .0215(9)  .0028(7)  .0048(7)  .0002(8)
  C13  .0314(11)  .0350(10)  .0198(9)  .0054(8)  .0088(8)  .0050(8)
  C14  .0425(13)  .0341(10)  .0207(10)  .0064(9)  .0097(9)  -.0034(8)
  C15  .0376(12)  .0281(10)  .0249(10)  .0015(8)  .0084(9)  -.0050(8)
  C16  .0207(10)  .0272(9)  .0216(9)  .0000(7)  .0065(8)  -.0009(8)
  C17  .0271(11)  .0236(9)  .0246(10)  -.0018(8)  .0086(8)  -.0004(8)
  C18  .093(2)  .0430(13)  .0291(12)  .0112(13)  .0235(13)  -.0037(10)
  C19  .0322(11)  .0260(10)  .0254(10)  .0015(8)  .0052(8)  .0036(8)
  C19A  .0463(14)  .0321(11)  .0396(12)  .0005(10)  .0173(11)  .0092(10)
  C19B  .0614(16)  .0332(11)  .0424(13)  .0181(11)  .0268(12)  .0117(10)
  C19C  .0564(16)  .0328(11)  .0461(14)  -.0129(11)  -.0055(12)  .0051(11)
  C21  .0265(10)  .0184(8)  .0234(9)  .0046(7)  .0112(8)  .0043(7)
  C22  .0290(10)  .0185(8)  .0220(9)  -.0007(7)  .0100(8)  .0033(7)
  C23  .0366(12)  .0210(9)  .0231(9)  .0039(8)  .0138(9)  -.0006(8)
  C24  .0326(11)  .0271(9)  .0278(10)  .0074(8)  .0135(9)  .0047(8)
  C25  .0251(10)  .0298(10)  .0253(10)  .0031(8)  .0088(8)  .0040(8)
  C26  .0254(10)  .0207(8)  .0204(9)  -.0008(7)  .0110(8)  .0015(7)
  C27  .0237(10)  .0246(9)  .0261(10)  -.0026(8)  .0088(8)  .0006(8)
  C28  .0413(13)  .0436(12)  .0383(12)  .0153(10)  .0155(10)  -.0022(10)
  C31  .0231(10)  .0175(8)  .0178(9)  .0001(7)  .0039(7)  -.0035(7)
  C32  .0253(10)  .0199(8)  .0191(9)  -.0039(7)  .0078(8)  -.0038(7)
  C33  .0220(10)  .0256(9)  .0255(9)  -.0025(7)  .0055(8)  -.0030(8)
  C34  .0259(11)  .0252(9)  .0243(10)  -.0003(8)  .0030(8)  -.0005(8)
  C35  .0289(11)  .0235(9)  .0200(9)  -.0027(8)  .0066(8)  -.0003(7)
  C36  .0255(10)  .0190(8)  .0180(9)  -.0013(7)  .0068(7)  -.0049(7)
  C37  .0265(10)  .0252(9)  .0185(9)  -.0007(7)  .0089(8)  -.0015(7)
  C38  .0287(12)  .0439(12)  .0331(11)  .0022(9)  .0049(9)  .0100(10)
  C41  .0239(10)  .0235(9)  .0229(9)  .0011(7)  .0111(8)  .0021(8)
  C42  .0198(9)  .0264(9)  .0214(9)  .0004(7)  .0085(8)  -.0017(7)
  C43  .0263(10)  .0285(9)  .0213(9)  .0016(8)  .0080(8)  .0016(8)
  C44  .0307(11)  .0256(9)  .0292(10)  .0019(8)  .0128(9)  .0034(8)
  C45  .0277(11)  .0252(9)  .0287(10)  -.0051(8)  .0108(8)  -.0034(8)
  C46  .0230(10)  .0299(10)  .0219(9)  -.0008(8)  .0077(8)  -.0049(8)
  C47  .0279(11)  .0379(11)  .0233(10)  -.0066(9)  .0042(8)  -.0030(8)
  C47A  .0428(13)  .0534(13)  .0219(10)  -.0100(11)  .0076(9)  -.0048(10)
  C47B  .0393(13)  .0492(13)  .0314(11)  -.0115(10)  .0050(10)  -.0095(10)
  C47C  .0327(12)  .0469(12)  .0344(12)  .0012(10)  .0005(10)  .0016(10)
  C48  .0484(14)  .0330(11)  .0362(12)  -.0035(10)  .0151(10)  .0045(10)
  N1  .0226(9)  .0210(7)  .0251(8)  -.0004(6)  .0051(7)  .0016(7)
  C1  .0244(10)  .0266(9)  .0287(10)  .0019(8)  .0087(8)  .0030(8)
  C2  .0378(12)  .0278(10)  .0391(12)  .0080(9)  .0178(10)  .0067(9)
  C3  .0250(11)  .0274(9)  .0332(11)  .0026(8)  .0116(9)  -.0004(8)
  C4  .0382(12)  .0347(11)  .0305(11)  .0011(9)  .0132(9)  -.0008(9)
  C5  .0322(11)  .0265(9)  .0249(10)  .0006(8)  .0016(8)  -.0006(8)
  C6  .0546(15)  .0267(10)  .0276(11)  -.0017(9)  .0114(10)  -.0013(9)
  N2  .0545(14)  .0483(12)  .0863(17)  -.0048(10)  .0390(13)  -.0082(12)
  C7  .0359(13)  .0406(12)  .0664(16)  .0033(10)  .0241(12)  .0072(12)
  C8  .0317(13)  .0416(12)  .0556(15)  -.0057(10)  .0201(11)  .0012(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C11 . 1.370(2) ?
  O2 C21 . 1.371(2) ?
  O3 C31 . 1.360(2) ?
  O4 C41 . 1.367(2) ?
  C11 C12 . 1.403(2) ?
  C11 C16 . 1.410(2) ?
  C12 C13 . 1.391(2) ?
  C12 C19 . 1.540(2) ?
  C13 C14 . 1.400(3) ?
  C14 C15 . 1.383(3) ?
  C14 C18 . 1.508(3) ?
  C15 C16 . 1.384(2) ?
  C16 C17 . 1.519(2) ?
  C17 C22 . 1.515(3) ?
  C19 C19B . 1.531(3) ?
  C19 C19A . 1.531(3) ?
  C19 C19C . 1.532(3) ?
  C21 C26 . 1.397(3) ?
  C21 C22 . 1.404(2) ?
  C22 C23 . 1.393(2) ?
  C23 C24 . 1.399(3) ?
  C24 C25 . 1.390(3) ?
  C24 C28 . 1.506(3) ?
  C25 C26 . 1.393(2) ?
  C26 C27 . 1.522(2) ?
  C27 C32 . 1.519(2) ?
  C31 C36 . 1.407(2) ?
  C31 C32 . 1.411(2) ?
  C32 C33 . 1.393(3) ?
  C33 C34 . 1.392(3) ?
  C34 C35 . 1.392(3) ?
  C34 C38 . 1.514(3) ?
  C35 C36 . 1.391(3) ?
  C36 C37 . 1.516(3) ?
  C37 C42 . 1.518(2) ?
  C41 C42 . 1.401(3) ?
  C41 C46 . 1.412(2) ?
  C42 C43 . 1.390(2) ?
  C43 C44 . 1.387(3) ?
  C44 C45 . 1.392(3) ?
  C44 C48 . 1.513(3) ?
  C45 C46 . 1.397(3) ?
  C46 C47 . 1.539(3) ?
  C47 C47B . 1.536(3) ?
  C47 C47C . 1.537(3) ?
  C47 C47A . 1.541(3) ?
  N1 C1 . 1.498(2) ?
  N1 C5 . 1.502(2) ?
  N1 C3 . 1.504(2) ?
  C1 C2 . 1.510(3) ?
  C3 C4 . 1.516(3) ?
  C5 C6 . 1.509(3) ?
  N2 C8 . 1.142(3) ?
  C7 C8 . 1.443(3) ?