#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100101.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_4100101
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044999s
_journal_year                    2005
_chemical_formula_sum            'C15 H26 Cl N O'
_chemical_formula_weight         271.82
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.036(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8777(15)
_cell_length_b                   7.7795(14)
_cell_length_c                   13.672(3)
_cell_measurement_temperature    213(2)
_cell_volume                     819.5(3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cl1 Cl 0.19330(15) 0.48058(18) 0.58097(9) 0.0480(4) Uani 1 1 d . . .
N1 N 0.1561(5) 0.8856(5) 0.5603(3) 0.0420(11) Uani 1 1 d . . .
H1A H 0.0540 0.9145 0.5188 0.050 Uiso 1 1 calc R . .
H1B H 0.1602 0.7690 0.5650 0.050 Uiso 1 1 calc R . .
C2 C 0.3025(6) 0.9459(6) 0.5152(3) 0.0392(13) Uani 1 1 d . . .
H2 H 0.2944 1.0726 0.5090 0.047 Uiso 1 1 calc R . .
C3 C 0.4711(6) 0.9031(7) 0.5857(3) 0.0444(13) Uani 1 1 d . . .
H3A H 0.5674 0.9476 0.5580 0.053 Uiso 1 1 calc R . .
H3B H 0.4833 0.7778 0.5907 0.053 Uiso 1 1 calc R . .
C4 C 0.4841(5) 0.9770(9) 0.6903(3) 0.0446(11) Uani 1 1 d . . .
H4 H 0.4778 1.1038 0.6847 0.054 Uiso 1 1 calc R . .
C5 C 0.3270(6) 0.9148(7) 0.7312(3) 0.0488(15) Uani 1 1 d . . .
H5A H 0.3346 0.7901 0.7410 0.059 Uiso 1 1 calc R . .
H5B H 0.3294 0.9686 0.7962 0.059 Uiso 1 1 calc R . .
C6 C 0.1585(6) 0.9584(9) 0.6608(3) 0.0528(15) Uani 1 1 d . . .
H6A H 0.0612 0.9117 0.6869 0.063 Uiso 1 1 calc R . .
H6B H 0.1450 1.0836 0.6559 0.063 Uiso 1 1 calc R . .
C7 C 0.6556(6) 0.9299(7) 0.7611(3) 0.0435(14) Uani 1 1 d . . .
C8 C 0.7044(8) 0.7622(8) 0.7782(5) 0.0692(19) Uani 1 1 d . . .
H8 H 0.6319 0.6735 0.7469 0.083 Uiso 1 1 calc R . .
C9 C 0.8623(9) 0.7225(11) 0.8423(5) 0.083(2) Uani 1 1 d . . .
H9 H 0.8966 0.6073 0.8537 0.100 Uiso 1 1 calc R . .
C10 C 0.9663(9) 0.8515(12) 0.8883(5) 0.077(2) Uani 1 1 d . . .
H10 H 1.0727 0.8253 0.9312 0.092 Uiso 1 1 calc R . .
C11 C 0.9156(9) 1.0196(11) 0.8721(5) 0.075(2) Uani 1 1 d . . .
H11 H 0.9862 1.1083 0.9049 0.090 Uiso 1 1 calc R . .
C12 C 0.7632(8) 1.0581(8) 0.8086(4) 0.0562(16) Uani 1 1 d . . .
H12 H 0.7307 1.1737 0.7968 0.067 Uiso 1 1 calc R . .
C13 C 0.2839(7) 0.8717(8) 0.4112(4) 0.0582(16) Uani 1 1 d . . .
H13A H 0.2853 0.7472 0.4150 0.087 Uiso 1 1 calc R . .
H13B H 0.3795 0.9107 0.3822 0.087 Uiso 1 1 calc R . .
H13C H 0.1751 0.9096 0.3698 0.087 Uiso 1 1 calc R . .
O1 O 0.5393(5) 0.9003(6) 0.2161(3) 0.0627(11) Uani 1 1 d . . .
H1 H 0.6146 0.9239 0.2664 0.094 Uiso 1 1 calc R . .
C14 C 0.4607(10) 0.9030(12) 0.0406(4) 0.106(3) Uani 1 1 d . . .
H14A H 0.4995 0.9352 -0.0197 0.159 Uiso 1 1 calc R . .
H14B H 0.3591 0.9701 0.0457 0.159 Uiso 1 1 calc R . .
H14C H 0.4315 0.7817 0.0380 0.159 Uiso 1 1 calc R . .
C15 C 0.6027(10) 0.9371(15) 0.1300(4) 0.107(3) Uani 1 1 d . . .
H15 H 0.6101 1.0641 0.1311 0.128 Uiso 1 1 calc R . .
C16 C 0.7646(11) 0.8899(16) 0.1261(6) 0.143(4) Uani 1 1 d . . .
H16A H 0.8441 0.9289 0.1860 0.214 Uiso 1 1 calc R . .
H16B H 0.7966 0.9410 0.0678 0.214 Uiso 1 1 calc R . .
H16C H 0.7705 0.7657 0.1217 0.214 Uiso 1 1 calc R . .
