data_2200192
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o305
_journal_page_last  o306
_publ_section_title
;
4,8,9,10-Tetrakis(4-methoxyphenyl)-1,3-diazaadamantan-6-one benzene solvate
;
loop_
_publ_author_name
  'Krishnakumar, R. V.'
  'Vijayakumar, V.'
  'Sundaravadivelu, M.'
  'Natarajan, S.'
  'Perumal, S.'
  'Selvaraj, S.'
_chemical_formula_moiety  'C36 H36 N2 O5, C6 H6'
_chemical_formula_sum  'C42 H42 N2 O5'
_chemical_formula_iupac  'C36 H36 N2 O5, C6 H6'
_chemical_formula_weight  654.78
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  16.6240(5)
_cell_length_b  26.0007(16)
_cell_length_c  8.2207(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3553.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.224
_diffrn_ambient_temperature  293(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
  N1  .3199(2)  .2500  -.2382(5)  .0376(9) Uani d S 1 . . N
  C2  .4080(3)  .2500  -.2495(6)  .0397(11) Uani d S 1 . . C
  H2A  .4248  .2801  -.3103  .048 Uiso calc PR  .50 . . H
  H2B  .4248  .2199  -.3103  .048 Uiso calc PR  .50 . . H
  N3  .4496(2)  .2500  -.0909(5)  .0386(9) Uani d S 1 . . N
  C4  .42588(19)  .29796(13)  -.0049(4)  .0378(8) Uani d . 1 . . C
  H4  .4367  .3259  -.0817  .045 Uiso calc R 1 . . H
  C5  .33314(19)  .29789(13)  .0201(4)  .0399(8) Uani d . 1 . . C
  H5  .3161  .3286  .0800  .048 Uiso calc R 1 . . H
  C6  .2918(2)  .29584(13)  -.1496(4)  .0395(8) Uani d . 1 . . C
  H6  .2341  .2912  -.1302  .047 Uiso calc R 1 . . H
  C10  .3093(3)  .2500  .1103(6)  .0402(11) Uani d S 1 . . C
  O11  .2731(2)  .2500  .2391(4)  .0513(9) Uani d S 1 . . O
  C41  .4747(2)  .31038(12)  .1447(4)  .0367(8) Uani d . 1 . . C
  C42  .5587(2)  .31181(14)  .1355(5)  .0460(9) Uani d . 1 . . C
  H42  .5837  .3029  .0384  .055 Uiso calc R 1 . . H
  C43  .6051(2)  .32602(14)  .2657(5)  .0474(9) Uani d . 1 . . C
  H43  .6609  .3256  .2569  .057 Uiso calc R 1 . . H
  C44  .5693(2)  .34093(13)  .4101(4)  .0432(8) Uani d . 1 . . C
  C45  .4865(2)  .34060(14)  .4229(4)  .0453(9) Uani d . 1 . . C
  H45  .4616  .3509  .5188  .054 Uiso calc R 1 . . H
  C46  .4408(2)  .32464(14)  .2903(4)  .0450(9) Uani d . 1 . . C
  H46  .3851  .3236  .3007  .054 Uiso calc R 1 . . H
  O47  .62036(15)  .35496(11)  .5339(3)  .0570(7) Uani d . 1 . . O
  C48  .5862(3)  .3659(2)  .6866(5)  .0822(16) Uani d . 1 . . C
  H48A  .6279  .3751  .7619  .123 Uiso calc R 1 . . H
  H48B  .5583  .3360  .7260  .123 Uiso calc R 1 . . H
  H48C  .5490  .3939  .6761  .123 Uiso calc R 1 . . H
  C61  .3010(2)  .34442(13)  -.2511(4)  .0412(8) Uani d . 1 . . C
  C62  .2767(2)  .34370(14)  -.4137(4)  .0462(9) Uani d . 1 . . C
  H62  .2599  .3129  -.4602  .055 Uiso calc R 1 . . H
  C63  .2771(2)  .38790(15)  -.5065(5)  .0522(10) Uani d . 1 . . C
  H63  .2597  .3868  -.6139  .063 Uiso calc R 1 . . H
  C64  .3032(2)  .43397(15)  -.4404(5)  .0560(10) Uani d . 1 . . C
  C65  .3290(3)  .43554(15)  -.2823(5)  .0632(12) Uani d . 1 . . C
  H65  .3477  .4661  -.2377  .076 Uiso calc R 1 . . H
  C66  .3270(3)  .39082(15)  -.1889(5)  .0579(11) Uani d . 1 . . C
  H66  .3438  .3923  -.0811  .070 Uiso calc R 1 . . H
  O67  .3004(2)  .47552(11)  -.5421(4)  .0791(10) Uani d . 1 . . O
  C68  .3254(4)  .52372(18)  -.4764(8)  .109(2) Uani d . 1 . . C
  H68A  .3209  .5498  -.5585  .164 Uiso calc R 1 . . H
  H68B  .3802  .5213  -.4410  .164 Uiso calc R 1 . . H
  H68C  .2917  .5325  -.3856  .164 Uiso calc R 1 . . H
  C1B  .4342(9)  .4969(12)  .090(2)  .162(5) Uani d . 1 . . C
  H1B  .3884  .4947  .1547  .195 Uiso calc R 1 . . H
  C2B  .4424(14)  .5339(7)  -.016(3)  .161(5) Uani d . 1 . . C
  H2B1  .4014  .5578  -.0283  .193 Uiso calc R 1 . . H
  C3B  .5072(19)  .5378(5)  -.1042(16)  .155(5) Uani d . 1 . . C
  H3B  .5125  .5649  -.1773  .186 Uiso calc R 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
  N1  .038(2)  .038(2)  .036(2)  .000  .0003(18)  .000
  C2  .049(3)  .034(2)  .036(3)  .000  .006(2)  .000
  N3  .037(2)  .042(2)  .036(2)  .000  .0059(18)  .000
  C4  .0393(18)  .0388(18)  .0352(18)  .0017(15)  .0019(15)  -.0007(15)
  C5  .0375(18)  .0435(19)  .0388(19)  .0024(15)  .0008(15)  -.0006(16)
  C6  .0386(18)  .0428(19)  .0370(18)  .0045(15)  .0012(15)  -.0017(16)
  C10  .028(2)  .051(3)  .042(3)  .000  .002(2)  .000
  O11  .044(2)  .068(2)  .042(2)  .000  .0075(17)  .000
  C41  .0383(17)  .0350(17)  .0367(18)  -.0006(14)  .0002(15)  .0005(14)
  C42  .0423(19)  .047(2)  .048(2)  .0005(16)  .0041(17)  -.0048(17)
  C43  .0369(18)  .052(2)  .053(2)  -.0029(16)  .0000(17)  -.0016(19)
  C44  .045(2)  .0388(19)  .046(2)  -.0040(16)  -.0088(17)  .0047(17)
  C45  .045(2)  .053(2)  .0376(19)  -.0032(17)  .0028(16)  -.0031(17)
  C46  .0379(18)  .055(2)  .042(2)  -.0020(16)  .0024(16)  -.0022(17)
  O47  .0518(15)  .0679(18)  .0512(16)  -.0067(13)  -.0122(13)  -.0066(14)
  C48  .070(3)  .120(4)  .056(3)  -.012(3)  -.012(2)  -.015(3)
  C61  .0420(18)  .0389(18)  .0429(19)  .0036(15)  .0023(17)  -.0034(17)
  C62  .051(2)  .044(2)  .044(2)  .0034(17)  -.0015(18)  -.0032(17)
  C63  .057(2)  .056(2)  .044(2)  .0047(19)  -.0063(19)  .0026(19)
  C64  .060(2)  .049(2)  .059(3)  .0022(19)  -.003(2)  .009(2)
  C65  .086(3)  .038(2)  .065(3)  -.002(2)  -.016(2)  -.002(2)
  C66  .076(3)  .049(2)  .048(2)  .003(2)  -.013(2)  -.0018(19)
  O67  .111(3)  .0510(17)  .075(2)  -.0044(17)  -.015(2)  .0179(16)
  C68  .159(6)  .046(3)  .123(5)  -.015(3)  -.031(5)  .023(3)
  C1B  .134(9)  .240(15)  .112(9)  -.055(10)  .019(7)  -.069(9)
  C2B  .188(13)  .125(9)  .170(12)  .071(9)  -.088(9)  -.071(8)
  C3B  .281(16)  .082(6)  .103(7)  -.064(9)  -.048(10)  .021(5)
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
  N1 C2 . 1.467(6) ?
  N1 C6 . 1.473(4) ?
  N1 C6 7_565 1.473(4) ?
  C2 N3 . 1.476(6) ?
  N3 C4 . 1.487(4) ?
  N3 C4 7_565 1.487(4) ?
  C4 C41 . 1.509(4) ?
  C4 C5 . 1.555(4) ?
  C5 C10 . 1.503(4) ?
  C5 C6 . 1.556(5) ?
  C6 C61 . 1.521(5) ?
  C10 O11 . 1.217(6) ?
  C10 C5 7_565 1.503(4) ?
  C41 C46 . 1.374(5) ?
  C41 C42 . 1.398(5) ?
  C42 C43 . 1.370(5) ?
  C43 C44 . 1.384(5) ?
  C44 O47 . 1.375(4) ?
  C44 C45 . 1.381(5) ?
  C45 C46 . 1.392(5) ?
  O47 C48 . 1.407(5) ?
  C61 C66 . 1.379(5) ?
  C61 C62 . 1.397(5) ?
  C62 C63 . 1.379(5) ?
  C63 C64 . 1.385(5) ?
  C64 O67 . 1.367(5) ?
  C64 C65 . 1.370(6) ?
  C65 C66 . 1.394(5) ?
  O67 C68 . 1.426(5) ?
  C1B C2B . 1.305(13) ?
  C1B C3B 5_665 1.332(13) ?
  C2B C3B . 1.303(13) ?
  C3B C1B 5_665 1.332(13) ?