#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061191.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_4061191
loop_
_publ_author_name
'Xiubo Tang'
'Biao Wu'
'Wenjuan Zhang'
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C22 H28 N2 O2'
_chemical_formula_weight         352.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.851(5)
_cell_angle_beta                 91.796(6)
_cell_angle_gamma                93.920(6)
_cell_formula_units_Z            4
_cell_length_a                   8.566(3)
_cell_length_b                   11.233(3)
_cell_length_c                   22.545(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2098.8(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.115
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.7332(2) 0.4429(2) 0.16246(9) 0.0475(6) Uani 1 1 d . A .
N2 N 0.9806(2) 0.61924(19) 0.08836(9) 0.0470(6) Uani 1 1 d . . .
C1 C 0.8087(3) 0.4725(2) 0.11651(11) 0.0425(6) Uani 1 1 d . . .
C2 C 0.8076(3) 0.3938(2) 0.05911(12) 0.0535(7) Uani 1 1 d . . .
H2 H 0.8617 0.4166 0.0280 0.064 Uiso 1 1 calc R . .
C3 C 0.7251(4) 0.2812(3) 0.04896(13) 0.0677(9) Uani 1 1 d . . .
H3 H 0.7208 0.2273 0.0105 0.081 Uiso 1 1 calc R . .
C4 C 0.6490(3) 0.2490(3) 0.09615(13) 0.0581(8) Uani 1 1 d . A .
H4 H 0.5943 0.1723 0.0905 0.070 Uiso 1 1 calc R . .
C5 C 0.6553(3) 0.3320(2) 0.15165(12) 0.0458(7) Uani 1 1 d D . .
C6 C 0.8979(3) 0.5954(2) 0.13007(12) 0.0459(7) Uani 1 1 d . . .
C7 C 0.8817(4) 0.6795(3) 0.19161(13) 0.0809(11) Uani 1 1 d . . .
H7A H 0.9281 0.7600 0.1922 0.121 Uiso 1 1 calc R . .
H7B H 0.9338 0.6483 0.2224 0.121 Uiso 1 1 calc R . .
H7C H 0.7727 0.6842 0.1998 0.121 Uiso 1 1 calc R . .
C8 C 1.0686(3) 0.7347(2) 0.09626(11) 0.0481(7) Uani 1 1 d . . .
C9 C 0.9974(3) 0.8309(3) 0.07880(13) 0.0544(7) Uani 1 1 d . . .
C10 C 1.0905(4) 0.9389(3) 0.08260(15) 0.0712(9) Uani 1 1 d . . .
H10 H 1.0470 1.0044 0.0714 0.085 Uiso 1 1 calc R . .
C11 C 1.2447(5) 0.9514(3) 0.10235(16) 0.0808(11) Uani 1 1 d . . .
H11 H 1.3044 1.0247 0.1044 0.097 Uiso 1 1 calc R . .
C12 C 1.3114(4) 0.8563(3) 0.11911(15) 0.0743(10) Uani 1 1 d . . .
H12 H 1.4162 0.8664 0.1327 0.089 Uiso 1 1 calc R . .
C13 C 1.2263(4) 0.7455(3) 0.11630(13) 0.0608(8) Uani 1 1 d . . .
C14 C 0.8281(4) 0.8153(3) 0.05635(17) 0.0720(9) Uani 1 1 d . . .
H14 H 0.7732 0.7623 0.0790 0.086 Uiso 1 1 calc R . .
C15 C 0.7474(5) 0.9340(4) 0.0680(2) 0.1118(14) Uani 1 1 d . . .
H15A H 0.7552 0.9726 0.1110 0.168 Uiso 1 1 calc R . .
H15B H 0.6390 0.9164 0.0545 0.168 Uiso 1 1 calc R . .
H15C H 0.7968 0.9881 0.0459 0.168 Uiso 1 1 calc R . .
C16 C 0.8103(5) 0.7485(4) -0.01092(19) 0.1081(14) Uani 1 1 d . . .
H16A H 0.8689 0.7949 -0.0346 0.162 Uiso 1 1 calc R . .
H16B H 0.7017 0.7398 -0.0242 0.162 Uiso 1 1 calc R . .
H16C H 0.8491 0.6686 -0.0164 0.162 Uiso 1 1 calc R . .
C17 C 1.3022(4) 0.6391(4) 0.13310(19) 0.0870(11) Uani 1 1 d . . .
H17 H 1.2194 0.5729 0.1301 0.104 Uiso 1 1 calc R . .
C18 C 1.4239(6) 0.5885(5) 0.0892(2) 0.1337(17) Uani 1 1 d . . .
H18A H 1.3787 0.5680 0.0482 0.201 Uiso 1 1 calc R . .
H18B H 1.4604 0.5161 0.0988 0.201 Uiso 1 1 calc R . .
H18C H 1.5103 0.6493 0.0926 0.201 Uiso 1 1 calc R . .
C19 C 1.3719(7) 0.6693(6) 0.1976(2) 0.169(2) Uani 1 1 d . . .
H19A H 1.4525 0.7351 0.2026 0.253 Uiso 1 1 calc R . .
H19B H 1.4159 0.5981 0.2056 0.253 Uiso 1 1 calc R . .
H19C H 1.2916 0.6941 0.2257 0.253 Uiso 1 1 calc R . .
O1 O 0.5800(17) 0.3734(11) 0.2548(4) 0.109(4) Uani 0.60(2) 1 d PDU A 1
O2 O 0.5234(13) 0.1855(8) 0.1965(4) 0.068(3) Uani 0.60(2) 1 d PDU A 1
C20 C 0.5825(7) 0.3008(8) 0.2072(3) 0.060(3) Uani 0.60(2) 1 d PDU A 1
C21 C 0.4647(13) 0.1383(10) 0.2465(4) 0.072(3) Uani 0.60(2) 1 d PDU A 1
H21A H 0.3985 0.0632 0.2302 0.086 Uiso 0.60(2) 1 calc PR A 1
H21B H 0.4013 0.1978 0.2711 0.086 Uiso 0.60(2) 1 calc PR A 1
C22 C 0.5966(15) 0.1122(18) 0.2862(6) 0.115(5) Uani 0.60(2) 1 d PDU A 1
H22A H 0.6647 0.0589 0.2613 0.173 Uiso 0.60(2) 1 calc PR A 1
H22B H 0.5543 0.0731 0.3163 0.173 Uiso 0.60(2) 1 calc PR A 1
H22C H 0.6547 0.1880 0.3063 0.173 Uiso 0.60(2) 1 calc PR A 1
O1' O 0.5096(19) 0.3824(13) 0.2419(6) 0.093(5) Uani 0.40(2) 1 d PDU A 2
O2' O 0.573(2) 0.1902(12) 0.2041(7) 0.080(4) Uani 0.40(2) 1 d PDU A 2
C20' C 0.5705(9) 0.3115(12) 0.2046(4) 0.067(5) Uani 0.40(2) 1 d PDU A 2
C21' C 0.497(3) 0.1692(14) 0.2591(7) 0.118(7) Uani 0.40(2) 1 d PDU A 2
H21C H 0.3838 0.1640 0.2537 0.141 Uiso 0.40(2) 1 calc PR A 2
H21D H 0.5301 0.2339 0.2951 0.141 Uiso 0.40(2) 1 calc PR A 2
C22' C 0.555(3) 0.0471(15) 0.2639(8) 0.104(6) Uani 0.40(2) 1 d PDU A 2
H22D H 0.5159 -0.0159 0.2287 0.156 Uiso 0.40(2) 1 calc PR A 2
H22E H 0.5177 0.0268 0.3003 0.156 Uiso 0.40(2) 1 calc PR A 2
H22F H 0.6672 0.0530 0.2656 0.156 Uiso 0.40(2) 1 calc PR A 2
N3 N 0.2260(2) 0.1451(2) 0.36166(9) 0.0464(5) Uani 1 1 d . . .
N4 N 0.4812(2) 0.18092(19) 0.49185(9) 0.0444(5) Uani 1 1 d . . .
O3 O -0.0385(3) 0.0229(3) 0.23525(11) 0.1019(9) Uani 1 1 d . . .
O4 O 0.0768(3) 0.2085(3) 0.27116(12) 0.0995(9) Uani 1 1 d . . .
C23 C 0.3063(3) 0.1113(2) 0.40557(11) 0.0418(6) Uani 1 1 d . . .
C24 C 0.3053(3) -0.0096(3) 0.41001(13) 0.0560(8) Uani 1 1 d . . .
H24 H 0.3641 -0.0301 0.4410 0.067 Uiso 1 1 calc R . .
C25 C 0.2160(4) -0.0982(3) 0.36787(15) 0.0741(10) Uani 1 1 d . . .
H25 H 0.2131 -0.1801 0.3699 0.089 Uiso 1 1 calc R . .
C26 C 0.1312(4) -0.0651(3) 0.32279(14) 0.0685(9) Uani 1 1 d . . .
H26 H 0.0692 -0.1238 0.2939 0.082 Uiso 1 1 calc R . .
C27 C 0.1392(3) 0.0565(3) 0.32093(12) 0.0506(7) Uani 1 1 d . . .
C28 C 0.4008(3) 0.2122(2) 0.45056(12) 0.0448(6) Uani 1 1 d . . .
C29 C 0.3922(4) 0.3401(3) 0.44295(16) 0.0820(11) Uani 1 1 d . . .
H29A H 0.4535 0.3966 0.4754 0.123 Uiso 1 1 calc R . .
H29B H 0.2851 0.3605 0.4443 0.123 Uiso 1 1 calc R . .
H29C H 0.4324 0.3454 0.4043 0.123 Uiso 1 1 calc R . .
C30 C 0.5734(3) 0.2704(2) 0.53665(11) 0.0446(7) Uani 1 1 d . B .
C31 C 0.7298(3) 0.2991(3) 0.52550(13) 0.0555(8) Uani 1 1 d . . .
C32 C 0.8189(4) 0.3822(3) 0.57170(17) 0.0701(9) Uani 1 1 d . . .
H32 H 0.9228 0.4033 0.5653 0.084 Uiso 1 1 calc R . .
C33 C 0.7577(5) 0.4339(3) 0.62636(16) 0.0733(10) Uani 1 1 d . . .
H33 H 0.8198 0.4895 0.6565 0.088 Uiso 1 1 calc R . .
C34 C 0.6060(4) 0.4039(3) 0.63669(14) 0.0700(9) Uani 1 1 d . B .
H34 H 0.5658 0.4397 0.6741 0.084 Uiso 1 1 calc R . .
C35 C 0.5097(4) 0.3211(3) 0.59258(13) 0.0564(8) Uani 1 1 d D . .
C36 C 0.8000(4) 0.2406(3) 0.46571(15) 0.0797(10) Uani 1 1 d . . .
H36 H 0.7134 0.1979 0.4375 0.096 Uiso 1 1 calc R . .
C37 C 0.8829(7) 0.3315(5) 0.4358(2) 0.154(2) Uani 1 1 d . . .
H37A H 0.8131 0.3921 0.4308 0.231 Uiso 1 1 calc R . .
H37B H 0.9156 0.2893 0.3965 0.231 Uiso 1 1 calc R . .
H37C H 0.9730 0.3712 0.4610 0.231 Uiso 1 1 calc R . .
C38 C 0.9098(7) 0.1451(5) 0.4734(2) 0.156(2) Uani 1 1 d . . .
H38A H 1.0013 0.1848 0.4976 0.233 Uiso 1 1 calc R . .
H38B H 0.9401 0.1015 0.4339 0.233 Uiso 1 1 calc R . .
H38C H 0.8578 0.0883 0.4934 0.233 Uiso 1 1 calc R . .
C39 C 0.3425(4) 0.2845(4) 0.60451(14) 0.0815(11) Uani 0.65(2) 1 d PDU B 1
H39 H 0.2842 0.2685 0.5649 0.098 Uiso 0.65(2) 1 calc PR B 1
C40 C 0.2623(9) 0.3854(7) 0.6471(5) 0.100(3) Uani 0.65(2) 1 d PDU B 1
H40A H 0.1530 0.3605 0.6476 0.150 Uiso 0.65(2) 1 calc PR B 1
H40B H 0.2738 0.4595 0.6329 0.150 Uiso 0.65(2) 1 calc PR B 1
H40C H 0.3093 0.4001 0.6877 0.150 Uiso 0.65(2) 1 calc PR B 1
C41 C 0.3269(13) 0.1653(9) 0.6245(8) 0.129(5) Uani 0.65(2) 1 d PDU B 1
H41A H 0.3629 0.1005 0.5932 0.193 Uiso 0.65(2) 1 calc PR B 1
H41B H 0.2191 0.1460 0.6313 0.193 Uiso 0.65(2) 1 calc PR B 1
H41C H 0.3889 0.1739 0.6617 0.193 Uiso 0.65(2) 1 calc PR B 1
C39' C 0.3425(4) 0.2845(4) 0.60451(14) 0.0815(11) Uani 0.35(2) 1 d PDU B 2
H39' H 0.2981 0.2234 0.5683 0.098 Uiso 0.35(2) 1 calc PR B 2
C40' C 0.2397(18) 0.3910(15) 0.6166(15) 0.190(11) Uani 0.35(2) 1 d PDU B 2
H40D H 0.2866 0.4556 0.6494 0.285 Uiso 0.35(2) 1 calc PR B 2
H40E H 0.1383 0.3639 0.6275 0.285 Uiso 0.35(2) 1 calc PR B 2
H40F H 0.2288 0.4212 0.5803 0.285 Uiso 0.35(2) 1 calc PR B 2
C41' C 0.345(2) 0.222(3) 0.6590(11) 0.133(8) Uani 0.35(2) 1 d PDU B 2
H41D H 0.4267 0.1667 0.6542 0.200 Uiso 0.35(2) 1 calc PR B 2
H41E H 0.2461 0.1779 0.6599 0.200 Uiso 0.35(2) 1 calc PR B 2
H41F H 0.3650 0.2843 0.6965 0.200 Uiso 0.35(2) 1 calc PR B 2
C42 C 0.0492(4) 0.0931(4) 0.27135(14) 0.0657(9) Uani 1 1 d . . .
C43 C 0.0000(6) 0.2536(5) 0.2237(2) 0.1343(19) Uani 1 1 d . . .
H43A H -0.0536 0.1851 0.1939 0.161 Uiso 1 1 calc R . .
H43B H -0.0778 0.3086 0.2416 0.161 Uiso 1 1 calc R . .
C44 C 0.1074(6) 0.3158(5) 0.1947(2) 0.147(2) Uani 1 1 d . . .
H44A H 0.1441 0.3929 0.2220 0.220 Uiso 1 1 calc R . .
H44B H 0.0580 0.3306 0.1586 0.220 Uiso 1 1 calc R . .
H44C H 0.1944 0.2669 0.1836 0.220 Uiso 1 1 calc R . .
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 C1 1.334(3) . ?
N1 C5 1.338(3) . ?
N2 C6 1.263(3) . ?
N2 C8 1.424(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.491(3) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C20' 1.472(8) . ?
C5 C20 1.520(6) . ?
C6 C7 1.496(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.399(4) . ?
C8 C9 1.406(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.505(4) . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C17 1.518(5) . ?
C14 C15 1.514(5) . ?
C14 C16 1.520(5) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.505(5) . ?
C17 C19 1.506(6) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1 C20 1.184(6) . ?
O2 C20 1.321(7) . ?
O2 C21 1.446(8) . ?
C21 C22 1.507(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1' C20' 1.174(8) . ?
O2' C20' 1.362(8) . ?
O2' C21' 1.480(17) . ?
C21' C22' 1.516(9) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
N3 C23 1.331(3) . ?
N3 C27 1.343(3) . ?
N4 C28 1.270(3) . ?
N4 C30 1.418(3) . ?
O3 C42 1.193(3) . ?
O4 C42 1.302(4) . ?
O4 C43 1.448(4) . ?
C23 C24 1.384(4) . ?
C23 C28 1.497(3) . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C42 1.491(4) . ?
C28 C29 1.494(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.398(4) . ?
C30 C31 1.401(4) . ?
C31 C32 1.388(4) . ?
C31 C36 1.514(4) . ?
C32 C33 1.368(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9300 . ?
C35 C39 1.513(4) . ?
C36 C37 1.504(5) . ?
C36 C38 1.510(6) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.511(7) . ?
C39 C40 1.519(6) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C43 C44 1.389(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
