#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061869.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_4061869
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C22 H28 N2'
_chemical_formula_weight         320.46
_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                105.707(3)
_cell_angle_beta                 105.573(2)
_cell_angle_gamma                92.108(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9140(14)
_cell_length_b                   13.8847(17)
_cell_length_c                   14.0937(17)
_cell_measurement_temperature    150(2)
_cell_volume                     1966.7(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.082
_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               4061869
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
N1A N 0.8243(3) 0.2883(2) 0.83524(19) 0.0364(7) Uani 1 1 d . . .
N2A N 0.8303(2) 0.4405(2) 1.07722(18) 0.0331(7) Uani 1 1 d . . .
C1A C 0.8252(3) 0.3700(2) 0.9043(2) 0.0312(8) Uani 1 1 d . . .
C2A C 0.8199(3) 0.3585(3) 1.0064(2) 0.0356(8) Uani 1 1 d . . .
C3A C 0.8308(3) 0.2895(2) 0.7357(2) 0.0333(8) Uani 1 1 d . . .
C4A C 0.9349(3) 0.3395(2) 0.7235(2) 0.0385(8) Uani 1 1 d . . .
H4AA H 1.0007 0.3775 0.7828 0.046 Uiso 1 1 calc R . .
C5A C 0.9450(3) 0.3353(2) 0.6274(3) 0.0415(9) Uani 1 1 d . . .
H5AA H 1.0171 0.3698 0.6201 0.050 Uiso 1 1 calc R . .
C6A C 0.8489(4) 0.2803(3) 0.5415(3) 0.0444(9) Uani 1 1 d . . .
H6AA H 0.8548 0.2772 0.4747 0.053 Uiso 1 1 calc R . .
C7A C 0.7451(4) 0.2301(3) 0.5520(2) 0.0475(10) Uani 1 1 d . . .
H7AA H 0.6796 0.1929 0.4921 0.057 Uiso 1 1 calc R . .
C8A C 0.7334(3) 0.2325(3) 0.6489(2) 0.0413(9) Uani 1 1 d . . .
C9A C 0.8299(3) 0.4420(2) 1.1793(2) 0.0341(8) Uani 1 1 d . A .
C10A C 0.9242(3) 0.4004(2) 1.2381(2) 0.0392(9) Uani 1 1 d . . .
H10A H 0.9862 0.3676 1.2091 0.047 Uiso 1 1 calc R . .
C11A C 0.9290(4) 0.4064(3) 1.3385(2) 0.0460(10) Uani 1 1 d . . .
H11A H 0.9939 0.3779 1.3785 0.055 Uiso 1 1 calc R . .
C12A C 0.8386(3) 0.4539(3) 1.3803(2) 0.0450(9) Uani 1 1 d . . .
H12A H 0.8399 0.4572 1.4487 0.054 Uiso 1 1 calc R . .
C13A C 0.7463(3) 0.4968(3) 1.3220(2) 0.0450(9) Uani 1 1 d . A .
H13A H 0.6846 0.5295 1.3515 0.054 Uiso 1 1 calc R . .
C14A C 0.7412(3) 0.4935(3) 1.2213(2) 0.0427(9) Uani 1 1 d D . .
C15A C 0.8280(3) 0.4737(2) 0.8921(2) 0.0403(9) Uani 1 1 d . . .
H15A H 0.8312 0.4702 0.8224 0.061 Uiso 1 1 calc R . .
H15B H 0.9040 0.5162 0.9425 0.061 Uiso 1 1 calc R . .
H15C H 0.7508 0.5028 0.9032 0.061 Uiso 1 1 calc R . .
C16A C 0.8005(4) 0.2534(3) 1.0137(2) 0.0572(11) Uani 1 1 d . . .
H16A H 0.7987 0.2563 1.0836 0.086 Uiso 1 1 calc R . .
H16B H 0.8710 0.2166 0.9981 0.086 Uiso 1 1 calc R . .
H16C H 0.7192 0.2187 0.9643 0.086 Uiso 1 1 calc R . .
C17A C 0.6214(4) 0.1736(3) 0.6602(3) 0.0564(11) Uani 1 1 d . . .
H17A H 0.6129 0.2055 0.7304 0.068 Uiso 1 1 calc R . .
C19A C 0.6498(4) 0.0674(4) 0.6545(4) 0.1053(18) Uani 1 1 d . . .
H19A H 0.7313 0.0685 0.7058 0.158 Uiso 1 1 calc R . .
H19B H 0.6557 0.0331 0.5856 0.158 Uiso 1 1 calc R . .
H19C H 0.5810 0.0313 0.6686 0.158 Uiso 1 1 calc R . .
C20A C 0.4941(4) 0.1736(4) 0.5828(4) 0.0928(16) Uani 1 1 d . . .
H20A H 0.4266 0.1342 0.5949 0.139 Uiso 1 1 calc R . .
H20B H 0.4997 0.1435 0.5129 0.139 Uiso 1 1 calc R . .
H20C H 0.4740 0.2430 0.5906 0.139 Uiso 1 1 calc R . .
C18D C 0.6519(5) 0.5556(4) 1.1660(5) 0.0573(13) Uani 0.611(4) 1 d PDU A 1
H18B H 0.6738 0.5509 1.1005 0.069 Uiso 0.611(4) 1 calc PR A 1
C21D C 0.5128(5) 0.5103(6) 1.1350(5) 0.0626(13) Uani 0.611(4) 1 d PDU A 1
H21D H 0.4577 0.5513 1.0990 0.094 Uiso 0.611(4) 1 calc PR A 1
H21E H 0.4885 0.5090 1.1968 0.094 Uiso 0.611(4) 1 calc PR A 1
H21F H 0.5026 0.4415 1.0894 0.094 Uiso 0.611(4) 1 calc PR A 1
C22D C 0.6649(6) 0.6675(5) 1.2224(4) 0.0596(14) Uani 0.611(4) 1 d PDU A 1
H22D H 0.6054 0.7008 1.1798 0.089 Uiso 0.611(4) 1 calc PR A 1
H22E H 0.7529 0.6975 1.2361 0.089 Uiso 0.611(4) 1 calc PR A 1
H22F H 0.6448 0.6761 1.2877 0.089 Uiso 0.611(4) 1 calc PR A 1
C18C C 0.6234(7) 0.5165(6) 1.1484(6) 0.0596(14) Uani 0.389(4) 1 d PDU A 2
H18A H 0.6494 0.5351 1.0923 0.072 Uiso 0.389(4) 1 calc PR A 2
C21C C 0.5214(8) 0.4258(8) 1.1001(7) 0.0623(16) Uani 0.389(4) 1 d PDU A 2
H21A H 0.5571 0.3686 1.0632 0.093 Uiso 0.389(4) 1 calc PR A 2
H21B H 0.4482 0.4423 1.0518 0.093 Uiso 0.389(4) 1 calc PR A 2
H21C H 0.4931 0.4080 1.1542 0.093 Uiso 0.389(4) 1 calc PR A 2
C22C C 0.5710(10) 0.6059(8) 1.2076(7) 0.0613(14) Uani 0.389(4) 1 d PDU A 2
H22A H 0.6384 0.6630 1.2396 0.092 Uiso 0.389(4) 1 calc PR A 2
H22B H 0.5418 0.5876 1.2611 0.092 Uiso 0.389(4) 1 calc PR A 2
H22C H 0.4988 0.6245 1.1601 0.092 Uiso 0.389(4) 1 calc PR A 2
N1B N 0.1548(2) 0.0686(2) -0.08639(18) 0.0344(7) Uani 1 1 d . . .
N2B N 0.1496(3) 0.2217(2) 0.15199(19) 0.0372(7) Uani 1 1 d . . .
C1B C 0.1604(3) 0.1508(2) -0.0168(2) 0.0329(8) Uani 1 1 d . . .
C2B C 0.1610(3) 0.1409(2) 0.0870(2) 0.0332(8) Uani 1 1 d . . .
C3B C 0.1530(3) 0.0676(2) -0.1883(2) 0.0337(8) Uani 1 1 d . . .
C4B C 0.0536(3) 0.1031(2) -0.2498(2) 0.0410(9) Uani 1 1 d . . .
H4BA H -0.0123 0.1318 -0.2231 0.049 Uiso 1 1 calc R . .
C5B C 0.0512(4) 0.0965(3) -0.3497(2) 0.0454(10) Uani 1 1 d . . .
H5BA H -0.0162 0.1210 -0.3918 0.055 Uiso 1 1 calc R . .
C6B C 0.1470(4) 0.0541(3) -0.3888(2) 0.0443(9) Uani 1 1 d . . .
H6BA H 0.1459 0.0505 -0.4573 0.053 Uiso 1 1 calc R . .
C7B C 0.2432(3) 0.0176(3) -0.3287(2) 0.0441(9) Uani 1 1 d . . .
H7BA H 0.3081 -0.0115 -0.3564 0.053 Uiso 1 1 calc R . .
C8B C 0.2480(3) 0.0221(3) -0.2267(2) 0.0386(9) Uani 1 1 d . B .
C9B C 0.1485(3) 0.2227(2) 0.2539(2) 0.0340(8) Uani 1 1 d . . .
C10B C 0.0568(3) 0.1616(2) 0.2695(2) 0.0401(9) Uani 1 1 d . . .
H10B H -0.0053 0.1167 0.2121 0.048 Uiso 1 1 calc R . .
C11B C 0.0557(4) 0.1661(3) 0.3684(3) 0.0454(10) Uani 1 1 d . . .
H11B H -0.0068 0.1243 0.3795 0.055 Uiso 1 1 calc R . .
C12B C 0.1462(4) 0.2317(3) 0.4509(3) 0.0473(10) Uani 1 1 d . . .
H12B H 0.1480 0.2338 0.5192 0.057 Uiso 1 1 calc R . .
C13B C 0.2335(3) 0.2938(3) 0.4345(2) 0.0455(9) Uani 1 1 d . . .
H13B H 0.2943 0.3391 0.4924 0.055 Uiso 1 1 calc R . .
C14B C 0.2367(3) 0.2932(3) 0.3361(2) 0.0379(8) Uani 1 1 d . . .
C15B C 0.1721(3) 0.2549(2) -0.0268(2) 0.0455(9) Uani 1 1 d . . .
H15D H 0.1709 0.2512 -0.0975 0.068 Uiso 1 1 calc R . .
H15E H 0.2528 0.2925 0.0211 0.068 Uiso 1 1 calc R . .
H15F H 0.1001 0.2892 -0.0107 0.068 Uiso 1 1 calc R . .
C16B C 0.1785(3) 0.0398(2) 0.1048(2) 0.0436(9) Uani 1 1 d . . .
H16D H 0.1766 0.0436 0.1749 0.065 Uiso 1 1 calc R . .
H16E H 0.2611 0.0203 0.0963 0.065 Uiso 1 1 calc R . .
H16F H 0.1093 -0.0103 0.0550 0.065 Uiso 1 1 calc R . .
C17B C 0.3578(3) -0.0132(3) -0.1579(2) 0.0547(11) Uani 1 1 d D . .
H17B H 0.3261 -0.0302 -0.1034 0.066 Uiso 0.864(5) 1 calc PR B 1
H17C H 0.3415 0.0009 -0.0892 0.066 Uiso 0.136(5) 1 calc PR B 2
C18B C 0.3328(3) 0.3639(3) 0.3192(2) 0.0486(10) Uani 1 1 d . . .
H18C H 0.3065 0.3603 0.2445 0.058 Uiso 1 1 calc R . .
C19F C 0.4659(4) 0.0736(4) -0.1041(3) 0.0772(17) Uani 0.864(5) 1 d PDU B 1
H19G H 0.4309 0.1342 -0.0731 0.116 Uiso 0.864(5) 1 calc PR B 1
H19H H 0.5061 0.0866 -0.1544 0.116 Uiso 0.864(5) 1 calc PR B 1
H19I H 0.5300 0.0555 -0.0501 0.116 Uiso 0.864(5) 1 calc PR B 1
C20F C 0.4069(4) -0.1065(3) -0.2137(3) 0.0836(17) Uani 0.864(5) 1 d PDU B 1
H20G H 0.3373 -0.1622 -0.2438 0.125 Uiso 0.864(5) 1 calc PR B 1
H20H H 0.4774 -0.1251 -0.1648 0.125 Uiso 0.864(5) 1 calc PR B 1
H20I H 0.4375 -0.0925 -0.2684 0.125 Uiso 0.864(5) 1 calc PR B 1
C19E C 0.5023(4) -0.0151(3) -0.1382(3) 0.081(2) Uani 0.136(5) 1 d PRDU B 2
H19D H 0.5261 -0.0776 -0.1223 0.122 Uiso 0.136(5) 1 calc PR B 2
H19E H 0.5475 0.0428 -0.0799 0.122 Uiso 0.136(5) 1 calc PR B 2
H19F H 0.5258 -0.0118 -0.1997 0.122 Uiso 0.136(5) 1 calc PR B 2
C20E C 0.328(3) -0.1270(6) -0.207(2) 0.083(3) Uani 0.136(5) 1 d PDU B 2
H20D H 0.2366 -0.1471 -0.2209 0.125 Uiso 0.136(5) 1 calc PR B 2
H20E H 0.3782 -0.1616 -0.1608 0.125 Uiso 0.136(5) 1 calc PR B 2
H20F H 0.3504 -0.1452 -0.2724 0.125 Uiso 0.136(5) 1 calc PR B 2
C21B C 0.4642(4) 0.3277(3) 0.3444(4) 0.0981(17) Uani 1 1 d . . .
H21G H 0.4589 0.2574 0.3038 0.147 Uiso 1 1 calc R . .
H21H H 0.4935 0.3329 0.4179 0.147 Uiso 1 1 calc R . .
H21I H 0.5249 0.3696 0.3277 0.147 Uiso 1 1 calc R . .
C22B C 0.3377(4) 0.4725(3) 0.3810(3) 0.0573(11) Uani 1 1 d . . .
H22G H 0.2522 0.4942 0.3636 0.086 Uiso 1 1 calc R . .
H22H H 0.3978 0.5151 0.3646 0.086 Uiso 1 1 calc R . .
H22I H 0.3662 0.4783 0.4546 0.086 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
N1A C1A 1.277(3) . ?
N1A C3A 1.428(4) . ?
N2A C2A 1.273(4) . ?
N2A C9A 1.434(4) . ?
C1A C15A 1.497(4) . ?
C1A C2A 1.505(4) . ?
C2A C16A 1.502(4) . ?
C3A C4A 1.383(4) . ?
C3A C8A 1.403(4) . ?
C4A C5A 1.374(4) . ?
C5A C6A 1.381(4) . ?
C6A C7A 1.371(5) . ?
C7A C8A 1.396(4) . ?
C8A C17A 1.513(5) . ?
C9A C10A 1.387(4) . ?
C9A C14A 1.389(4) . ?
C10A C11A 1.382(4) . ?
C11A C12A 1.380(4) . ?
C12A C13A 1.381(4) . ?
C13A C14A 1.394(4) . ?
C14A C18C 1.519(5) . ?
C14A C18D 1.524(5) . ?
C17A C19A 1.503(6) . ?
C17A C20A 1.519(5) . ?
C18D C21D 1.522(4) . ?
C18D C22D 1.523(4) . ?
C18C C22C 1.520(4) . ?
C18C C21C 1.522(4) . ?
N1B C1B 1.275(3) . ?
N1B C3B 1.427(4) . ?
N2B C2B 1.276(3) . ?
N2B C9B 1.437(4) . ?
C1B C15B 1.493(4) . ?
C1B C2B 1.505(4) . ?
C2B C16B 1.501(4) . ?
C3B C8B 1.390(4) . ?
C3B C4B 1.392(4) . ?
C4B C5B 1.379(4) . ?
C5B C6B 1.386(4) . ?
C6B C7B 1.368(4) . ?
C7B C8B 1.408(4) . ?
C8B C17B 1.515(4) . ?
C9B C10B 1.388(4) . ?
C9B C14B 1.395(4) . ?
C10B C11B 1.382(4) . ?
C11B C12B 1.379(5) . ?
C12B C13B 1.367(5) . ?
C13B C14B 1.394(4) . ?
C14B C18B 1.519(5) . ?
C17B C20F 1.520(4) . ?
C17B C20E 1.528(4) . ?
C17B C19E 1.528(4) . ?
C17B C19F 1.529(4) . ?
C18B C22B 1.514(5) . ?
C18B C21B 1.520(5) . ?
