#------------------------------------------------------------------------------
#$Date: 2018-02-09 11:46:31 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/06/2000601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000601
loop_
_publ_author_name
'Woudenberg, R. H.'
'Lie, T. S.'
'van Koningsveld, H.'
'Maat, L.'
_publ_section_title
;
 Structure of 5β,10α,10β-triethylthebaine hydrochloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1630
_journal_page_last               1633
_journal_paper_doi               10.1107/S0108270192000994
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C25 H33 N1 O3,H1 Cl1'
_chemical_formula_sum            'C25 H34 Cl N O3'
_chemical_formula_weight         432.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.304(2)
_cell_length_b                   10.987(2)
_cell_length_c                   11.833(2)
_cell_volume                     1139.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1986
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             464
_cod_data_source_file            al0525.cif
_cod_data_source_block           al0525a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        1139.2
_cod_original_formula_sum        'C25 H34 Cl1 N1 O3'
_cod_database_code               2000601
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cl .8411(2) -.11297 1.0494(2) .109 0
C(1) .3478(5) .2596(4) .7218(4) .039 0
C(2) .2305(5) .2625(4) .6117(4) .038 0
C(3) .2561(4) .2424(4) .5026(4) .033 0
C(4) .4046(4) .2137(4) .5098(3) .030 0
C(5) .6274(4) .1861(4) .4683(3) .030 0
C(6) .6989(5) .3070(4) .4548(4) .033 0
C(7) .8100(5) .3603(4) .5443(4) .037 0
C(8) .8542(4) .3163(5) .6673(4) .037 0
C(9) .7869(4) .1944(5) .8209(4) .036 0
C(10) .6389(4) .2456(5) .8418(3) .037 0
C(11) .4972(4) .2313(4) .7287(3) .032 0
C(12) .5157(4) .2018(4) .6210(3) .027 0
C(13) .6589(4) .1546(4) .6036(3) .028 0
C(14) .7850(4) .2217(4) .6953(3) .031 0
C(15) .6702(5) .0160(4) .6263(4) .038 0
C(16) .6872(6) -.0140(5) .7542(5) .044 0
N(17) .8109(4) .0571(4) .8421(4) .045 0
C(18) .1319(6) .1744(7) .2996(5) .057 3
C(19) .6686(6) .0897(5) .3905(4) .040 0
C(20) .8401(6) .0765(6) .4140(5) .057 3
C(21) .7319(7) .4417(5) .3090(5) .060 3
C(22) .6702(6) .3854(6) .8607(5) .051 0
C(23) .5641(7) .4587(6) .9078(5) .065 3
C(24) .6140(6) .1868(6) .9524(4) .052 0
C(25) .7480(7) .2079(8) 1.0719(4) .073 3
C(26) .9687(6) .0227(7) .8422(5) .064 3
O(1) .1377(3) .2582(4) .3965(3) .046 0
O(2) .4583(3) .1964(3) .4166(2) .034 0
O(3) .6509(4) .3420(3) .3379(3) .042 0
H(11) .324(5) .274(5) .789(4) ? 0
H(21) .126(5) .288(5) .609(4) ? 0
H(71) .869(5) .439(5) .528(4) ? 0
H(81) .934(5) .362(5) .738(4) ? 0
H(91) .877(5) .228(5) .880(4) ? 0
H(151) .569(5) -.023(5) .575(4) ? 0
H(152) .738(5) -.018(5) .612(4) ? 0
H(161) .578(6) -.003(5) .765(4) ? 0
H(162) .707(6) -.083(5) .766(5) ? 0
H(171) .811(6) .039(5) .927(5) ? 0
H(191) .625(6) .009(5) .403(4) ? 0
H(192) .621(6) .106(5) .316(5) ? 0
H(221) .762(6) .390(6) .910(5) ? 0
H(222) .659(6) .420(6) .773(5) ? 0
H(241) .522(6) .225(6) .969(5) ? 0
H(242) .594(6) .072(6) .932(5) ? 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(11) 120.7(5)
C(1) C(2) C(3) 122.3(4)
C(2) C(3) C(4) 116.8(3)
C(2) C(3) O(1) 119.2(4)
C(4) C(3) O(1) 124.0(4)
C(3) C(4) C(12) 119.3(4)
C(3) C(4) O(2) 127.3(3)
C(12) C(4) O(2) 113.3(3)
C(6) C(5) C(13) 111.3(3)
C(6) C(5) C(19) 109.6(4)
C(6) C(5) O(2) 109.3(3)
C(13) C(5) C(19) 117.5(4)
C(13) C(5) O(2) 104.2(3)
C(19) C(5) O(2) 104.4(3)
C(5) C(6) O(3) 110.5(3)
C(5) C(6) C(7) 123.3(4)
C(7) C(6) O(3) 125.6(4)
C(6) C(7) C(8) 121.8(4)
C(7) C(8) C(14) 121.0(4)
C(10) C(9) C(14) 111.1(3)
C(10) C(9) N(17) 114.3(4)
C(14) C(9) N(17) 108.0(4)
C(9) C(10) C(11) 111.3(3)
C(9) C(10) C(22) 104.0(4)
DC(9) C(10) C(24) 111.7(4)
C(11) C(10) C(22) 106.8(4)
C(11) C(10) C(24) 111.4(4)
C(22) C(10) C(24) 111.3(4)
C(1) C(11) C(12) 115.4(3)
C(1) C(11) C(10) 124.8(4)
C(10) C(11) C(12) 119.4(4)
C(4) C(12) C(11) 124.9(4)
C(4) C(12) C(13) 108.4(3)
C(11) C(12) C(13) 126.7(3)
C(12) C(13) C(5) 101.2(3)
C(12) C(13) C(14) 104.2(3)
C(12) C(13) C(15) 109.1(4)
C(5) C(13) C(14) 117.6(4)
C(5) C(13) C(15) 112.0(3)
C(14) C(13) C(15) 111.7(3)
C(8) C(14) C(9) 123.9(4)
C(8) C(14) C(13) 122.3(4)
C(9) C(14) C(13) 111.2(4)
C(13) C(15) C(16) 111.7(4)
C(15) C(16) N(17) 112.6(5)
C(9) N(17) C(16) 111.5(3)
C(9) N(17) C(26) 109.4(4)
C(16) N(17) C(26) 113.0(5)
C(5) C(19) C(20) 114.3(4)
C(10) C(22) C(23) 117.4(5)
C(10) C(24) C(25) 113.9(5)
C(3) O(1) C(18) 116.4(4)
C(4) O(2) C(5) 107.6(3)
C(6) O(3) C(21) 116.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) H(11) 0.92(6)
C(2) H(21) 1.00(5)
C(7) H(71) 1.07(5)
C(8) H(81) 1.04(4)
C(9) H(91) 0.97(4)
C(15) H(151) 1.02(4)
C(15) H(152) 0.80(5)
C(16) H(161) 1.07(6)
C(1) C(2) 1.390(5)
C(1) C(11) 1.400(6)
C(2) C(3) 1.406(7)
C(3) C(4) 1.392(6)
C(3) O(1) 1.375(5)
C(4) C(12) 1.380(5)
C(4) O(2) 1.369(6)
C(5) C(6) 1.517(6)
C(5) C(13) 1.567(6)
C(5) C(19) 1.534(7)
C(5) O(2) 1.488(4)
C(6) C(7) 1.341(5)
C(6) O(3) 1.358(5)
C(7) C(8) 1.456(6)
C(8) C(14) 1.322(7)
C(9) C(10) 1.582(7)
C(9) C(14) 1.510(6)
C(16) H(162) 0.79(6)
N(17) H(171) 1.03(6)
C(19) H(191) 1.01(6)
C(19) H(192) 0.86(5)
C(22) H(221) 0.86(5)
C(22) H(222) 1.08(6)
C(24) H(241) 1.02(6)
C(24) H(242) 1.28(6)
C(9) N(17) 1.534(7)
C(10) C(11) 1.539(5)
C(10) C(22) 1.565(8)
C(10) C(24) 1.546(7)
C(11) C(12) 1.380(6)
C(12) C(13) 1.507(6)
C(13) C(14) 1.497(5)
C(13) C(15) 1.543(6)
C(15) C(16) 1.505(8)
C(16) N(17) 1.487(6)
N(17) C(26) 1.516(7)
C(18) O(1) 1.458(8)
C(19) C(20) 1.532(8)
C(21) O(3) 1.434(8)
C(22) C(23) 1.517(10)
C(24) C(25) 1.557(6)
