#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100621.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_8100621
loop_
_publ_author_name
'Karolak-Wojciechowska, Janina'
'Fruziński, Andrzej'
'Paluchowska, Maria'
'Mokrosz, Maria'
_publ_section_title
;
Crystal structure of 2-[2-(1-adamantanecarboxamido)ethyl]-1,2,3,4-
tetrahydroisoquinolinium chloride monohydrate, (C₂₂H₃₁N₂O)Cl 
· H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              259
_journal_page_last               260
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C22 H31 N2 O+ .Cl- .H2O'
_chemical_formula_structural     '(C22 H31 N2 O)Cl . H2 O'
_chemical_formula_sum            'C22 H33 Cl N2 O2'
_chemical_formula_weight         392.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.157(3)
_cell_length_b                   17.426(3)
_cell_length_c                   7.2110(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2150.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.214
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H33 Cl1 N2 O2'
_cod_database_code               8100621
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_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
Cl Cl 0.45278(6) 0.60965(6) 0.22091(15) 0.0878(5) Uani 1 1 d . . .
C1 C 0.5189(2) 0.6058(2) -0.2700(5) 0.0777(12) Uani 1 1 d . . .
H1A H 0.5411 0.5581 -0.2259 0.117 Uiso 1 1 d R . .
H1B H 0.5146 0.6046 -0.4035 0.117 Uiso 1 1 d R . .
C2 C 0.5729(2) 0.6700(3) -0.2056(5) 0.0848(13) Uani 1 1 d . . .
H2A H 0.5756 0.6736 -0.0725 0.127 Uiso 1 1 d R . .
H2B H 0.5540 0.7178 -0.2577 0.127 Uiso 1 1 d R . .
N3 N 0.6489(2) 0.65270(18) -0.2629(5) 0.0836(11) Uani 1 1 d . . .
H3A H 0.6554 0.6521 -0.3856 0.125 Uiso 1 1 d R . .
C4 C 0.7088(3) 0.6353(2) -0.1440(7) 0.0737(12) Uani 1 1 d . . .
O4 O 0.70556(18) 0.6344(2) 0.0249(4) 0.1141(12) Uani 1 1 d . . .
N11 N 0.43914(17) 0.61555(16) -0.2031(4) 0.0600(8) Uani 1 1 d . . .
H11A H 0.4432 0.6170 -0.0697 0.090 Uiso 1 1 d R . .
C12 C 0.3878(3) 0.5488(2) -0.2629(6) 0.0888(13) Uani 1 1 d . . .
H12A H 0.4148 0.5016 -0.2343 0.133 Uiso 1 1 d R . .
H12B H 0.3774 0.5519 -0.3953 0.133 Uiso 1 1 d R . .
C13 C 0.3120(3) 0.5513(2) -0.1775(6) 0.0909(13) Uani 1 1 d . . .
H13A H 0.3217 0.5357 -0.0503 0.136 Uiso 1 1 d R . .
H13B H 0.2766 0.5148 -0.2376 0.136 Uiso 1 1 d R . .
C14 C 0.2741(3) 0.6276(3) -0.1847(5) 0.0753(12) Uani 1 1 d . . .
C15 C 0.1944(3) 0.6341(3) -0.1498(7) 0.1012(16) Uani 1 1 d . . .
H15A H 0.1645 0.5894 -0.1232 0.152 Uiso 1 1 d R . .
C16 C 0.1612(3) 0.7060(5) -0.1563(7) 0.1126(18) Uani 1 1 d . . .
H16A H 0.1064 0.7097 -0.1380 0.169 Uiso 1 1 d R . .
C17 C 0.2002(3) 0.7705(4) -0.1883(6) 0.1046(16) Uani 1 1 d . . .
H17A H 0.1758 0.8200 -0.1840 0.157 Uiso 1 1 d R . .
C18 C 0.2778(3) 0.7625(3) -0.2231(5) 0.0911(13) Uani 1 1 d . . .
H18A H 0.3069 0.8084 -0.2435 0.137 Uiso 1 1 d R . .
C19 C 0.3157(3) 0.6948(3) -0.2283(5) 0.0698(11) Uani 1 1 d . . .
C20 C 0.3997(2) 0.6889(2) -0.2712(6) 0.0837(13) Uani 1 1 d . . .
H20A H 0.4014 0.6896 -0.4040 0.126 Uiso 1 1 d R . .
H20B H 0.4281 0.7327 -0.2216 0.126 Uiso 1 1 d R . .
C21 C 0.7860(2) 0.6142(2) -0.2294(5) 0.0722(11) Uani 1 1 d . . .
C22 C 0.7745(3) 0.5359(3) -0.3347(7) 0.1186(17) Uani 1 1 d . . .
H22A H 0.7328 0.5392 -0.4304 0.178 Uiso 1 1 d R . .
H22B H 0.7614 0.4973 -0.2473 0.178 Uiso 1 1 d R . .
C23 C 0.8524(4) 0.5133(4) -0.4113(9) 0.131(2) Uani 1 1 d . . .
H23A H 0.8454 0.4669 -0.4821 0.197 Uiso 1 1 d R . .
C24 C 0.9108(3) 0.5033(3) -0.2704(8) 0.1291(19) Uani 1 1 d . . .
H24A H 0.9579 0.4837 -0.3170 0.194 Uiso 1 1 d R . .
H24B H 0.8920 0.4663 -0.1857 0.194 Uiso 1 1 d R . .
C25 C 0.9282(3) 0.5791(5) -0.1621(8) 0.135(2) Uani 1 1 d . . .
H25A H 0.9679 0.5723 -0.0628 0.203 Uiso 1 1 d R . .
C26 C 0.8505(3) 0.6053(4) -0.0834(7) 0.134(2) Uani 1 1 d . . .
H26A H 0.8357 0.5685 0.0068 0.201 Uiso 1 1 d R . .
H26B H 0.8582 0.6537 -0.0214 0.201 Uiso 1 1 d R . .
C27 C 0.8091(3) 0.6750(3) -0.3664(7) 0.1063(16) Uani 1 1 d . . .
H27A H 0.8189 0.7223 -0.3007 0.159 Uiso 1 1 d R . .
H27B H 0.7674 0.6831 -0.4604 0.159 Uiso 1 1 d R . .
C28 C 0.8864(4) 0.6487(4) -0.4527(9) 0.1216(19) Uani 1 1 d . . .
H28A H 0.9014 0.6849 -0.5440 0.182 Uiso 1 1 d R . .
C29 C 0.9486(3) 0.6430(4) -0.2905(11) 0.164(3) Uani 1 1 d . . .
H29A H 0.9998 0.6354 -0.3328 0.246 Uiso 1 1 d R . .
H29B H 0.9485 0.6906 -0.2232 0.246 Uiso 1 1 d R . .
C30 C 0.8717(3) 0.5748(4) -0.5389(7) 0.118(2) Uani 1 1 d . . .
H30A H 0.9175 0.5596 -0.6014 0.176 Uiso 1 1 d R . .
H30B H 0.8288 0.5800 -0.6334 0.176 Uiso 1 1 d R . .
O1W O 0.62982(16) 0.64379(15) -0.6596(4) 0.0974(10) Uani 1 1 d . . .
H1W H 0.6730 0.6362 -0.7775 0.146 Uiso 1 1 d R . .
H2W H 0.5985 0.6699 -0.8161 0.146 Uiso 1 1 d 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
C1 N11 1.492(4) . n
C1 C2 1.505(5) . n
C2 N3 1.429(4) . n
N3 C4 1.324(5) . n
C4 O4 1.223(5) . n
C4 C21 1.545(5) . n
N11 C12 1.503(4) . n
N11 C20 1.512(4) . n
C12 C13 1.479(5) . n
C13 C14 1.479(5) . n
C14 C19 1.419(5) . n
C14 C15 1.413(5) . n
C15 C16 1.376(7) . n
C16 C17 1.338(7) . n
C17 C18 1.378(5) . n
C18 C19 1.350(5) . n
C19 C20 1.498(5) . n
C21 C26 1.480(5) . n
C21 C27 1.520(6) . n
C21 C22 1.567(6) . n
C22 C23 1.534(6) . n
C23 C24 1.386(6) . n
C23 C30 1.465(7) . n
C24 C25 1.551(7) . n
C25 C29 1.506(8) . n
C25 C26 1.554(6) . n
C27 C28 1.574(6) . n
C28 C30 1.445(7) . n
C28 C29 1.528(7) . n
