#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003881.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_2003881
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;On the Structure of
 (13-Methyl-1,4,7,8,13,13b-hexahydro[1',2']oxazepino[2',3':1,2]pyrido[3,4-b]indol-1-yl)methanol
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1957
_journal_page_last               1958
_journal_paper_doi               10.1107/S0108270195006032
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H20 N2 O2'
_chemical_formula_weight         284.359
_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
_cell_angle_beta                 103.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.499(4)
_cell_length_b                   6.2149(9)
_cell_length_c                   26.45(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      23.83
_cell_volume                     2961.1(14)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2757
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.50
_cod_data_source_file            cr1197.cif
_cod_data_source_block           cr1197a
_cod_original_cell_volume        2961.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003881
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+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
C(1A) .4590(2) .0010(5) -.1308(1) .0384(7)
C(2A) .5029(2) -.1516(5) -.0906(1) .0475(8)
C(3A) .4836(2) -.2464(5) -.0512(1) .0549(9)
C(4A) .4090(2) -.2476(7) -.0392(1) .0614(10)
O(5A) .3552(1) -.1320(4) -.0763(1) .0546(5)
N(6A) .3517(1) -.2316(4) -.1265(1) .0437(6)
C(7A) .2735(2) -.2889(6) -.1477(1) .0573(9)
C(8A) .2703(2) -.4235(6) -.1957(1) .0552(9)
C(9A) .3165(2) -.3188(5) -.2286(1) .0438(7)
C(10A) .3176(2) -.3601(5) -.2809(1) .0448(7)
C(11A) .2834(2) -.5120(6) -.3177(1) .0564(9)
C(12A) .2967(2) -.5042(7) -.3667(2) .0664(10)
C(13A) .3445(2) -.3492(7) -.3800(1) .0646(10)
C(14A) .3793(2) -.1989(6) -.3442(1) .0547(9)
C(15A) .3662(2) -.2068(5) -.2946(1) .0433(7)
N(16A) .3933(1) -.0796(4) -.2518(1) .0401(6)
C(17A) .3632(1) -.1522(5) -.2115(1) .0385(7)
C(18A) .3780(2) -.0634(5) -.1575(1) .0397(7)
C(19A) .4367(2) .1157(6) -.2549(1) .0528(9)
C(20A) .4607(2) .2254(5) -.1063(1) .0456(8)
O(21A) .4367(1) .3765(4) -.1473(1) .0538(6)
C(1C) .0551(2) .2432(5) -.3970(1) .0444(7)
C(2C) .1225(2) .0931(5) -.3892(2) .0535(9)
C(3C) .1599(2) -.0018(6) -.3470(2) .0646(11)
C(4C) .1434(2) -.0068(7) -.2953(2) .0752(12)
O(5C) .0768(1) .1092(4) -.2929(1) .0637(6)
N(6C) .0171(1) .0106(4) -.3311(1) .0500(6)
C(7C) -.0406(2) -.0519(7) -.3032(1) .0626(10)
C(8C) -.0976(2) -.1864(6) -.3402(1) .0569(9)
C(9C) -.1179(2) -.0765(5) -.3912(1) .0456(7)
C(10C) -.1800(2) -.1107(5) -.4334(1) .0460(7)
C(11C) -.2387(2) -.2589(6) -.4434(2) .0602(9)
C(12C) -.2911(2) -.2426(7) -.4890(2) .0684(10)
C(13C) -.2880(2) -.0826(7) -.5253(2) .0631(10)
C(14C) -.2306(2) .0660(6) -.5165(1) .0550(9)
C(15C) -.1775(2) .0480(5) -.4706(1) .0454(7)
N(16C) -.1149(1) .1739(4) -.4523(1) .0471(6)
C(17C) -.0790(2) .0946(5) -.4041(1) .0420(7)
C(18C) -.0083(2) .1803(5) -.3698(1) .0435(7)
C(19C) -.0996(2) .3698(6) -.4789(2) .0598(10)
C(20C) .0850(2) .4686(5) -.3800(2) .0539(9)
O(21C) .0269(1) .6204(4) -.3984(1) .0658(7)
H1A .4839(13) .0150(42) -.1616(10) 3.1(6)
H2A .5556(17) -.1657(51) -.0902(11) 5.4(8)
H3A .5214(16) -.3365(49) -.0265(11) 4.7(7)
H4A1 .4144(16) -.1732(51) .0002(12) 5.5(8)
H4A2 .3918(18) -.3898(62) -.0328(13) 6.4(10)
H7A1 .2425(14) -.1551(48) -.1558(10) 3.8(7)
H7A2 .2560(16) -.3687(53) -.1187(12) 5.4(8)
H8A1 .2191(17) -.4415(52) -.2191(12) 5.5(8)
H8A2 .2906(17) -.5685(56) -.1882(12) 5.4(8)
H11A .2483(16) -.6172(54) -.3065(11) 5.2(8)
H12A .2706(16) -.5965(51) -.3943(11) 4.7(7)
H13A .3478(15) -.3350(47) -.4202(11) 4.6(7)
H15A .4129(17) -.0952(57) -.3540(12) 6.0(9)
H18A .3469(13) .0628(43) -.1593(9) 3.0(6)
H19A1 .4874(21) .0762(61) -.2511(15) 7.2(11)
H19A2 .4371(18) .2171(59) -.2194(14) 7.2(9)
H19A3 .4179(18) .1854(59) -.2907(14) 7.0(10)
H20A1 .5169(15) .2643(45) -.0832(10) 3.9(6)
H20A2 .4293(15) .2278(47) -.0813(11) 3.9(7)
H21A .4193(20) .4853(63) -.1352(14) 7.3(12)
H1C .0275(13) .2502(42) -.4402(10) 3.0(5)
H2C .1430(18) .0783(60) -.4244(13) 7.2(10)
H3C .2064(18) -.0823(56) -.3502(12) 6.3(9)
H4C1 .1863(20) .0704(60) -.2660(14) 7.7(10)
H4C2 .1436(20) -.1484(67) -.2805(15) 7.8(11)
H7C1 -.0609(18) .0841(60) -.2888(13) 6.6(9)
H7C2 -.0143(16) -.1367(51) -.2700(11) 5.0(8)
H8C1 -.1419(6) -.2233(51) -.3247(11) 5.1(8)
H8C2 -.0785(16) -.3270(51) -.3441(11) 4.2(7)
H11C -.2367(17) -.3690(56) -.4163(12) 5.8(9)
H12C -.3333(18) -.3494(59) -.4979(13) 6.5(9)
H13C -.3257(18) -.0686(55) -.5599(13) 6.2(9)
H14C -.2298(15) .1769(49) -.5441(11) 4.5(8)
H18C -.0210(5) .3119(47) -.3513(10) 4.0(7)
H19C1 -.0775(22) .3318(71) -.5084(16) 9.6(14)
H19C2 -.0626(18) .4759(55) -.4530(13) 6.3(9)
H19C3 -.1478(20) .4436(61) -.5004(14) 7.5(10)
H20C1 .1324(19) .5038(66) -.3986(12) 6.8(9)
H20C2 .1033(15) .4693(46) -.3358(11) 4.2(7)
H21C .0315(35) .7060 -.3690(23) 18.9(26)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1A) C(2A) 1.516(4) no
C(1A) C(18A) 1.556(4) no
C(1A) C(20A) 1.536(4) no
C(2A) C(3A) 1.316(5) no
C(3A) C(4A) 1.484(5) no
C(4A) O(5A) 1.423(4) no
O(5A) N(6A) 1.452(3) no
N(6A) C(7A) 1.472(4) no
N(6A) C(18A) 1.478(4) no
C(7A) C(8A) 1.509(5) no
C(8A) C(9A) 1.500(5) no
C(9A) C(10A) 1.413(4) no
C(9A) C(17A) 1.359(4) no
C(10A) C(11A) 1.399(5) no
C(10A) C(15A) 1.413(4) no
C(11A) C(12A) 1.372(5) no
C(12A) C(13A) 1.405(5) no
C(13A) C(14A) 1.381(5) no
C(14A) C(15A) 1.388(5) no
C(15A) N(16A) 1.378(4) no
N(16A) C(17A) 1.388(3) no
N(16A) C(19A) 1.467(4) no
C(17A) C(18A) 1.497(4) no
C(20A) O(21A) 1.426(4) no
C(1C) C(2C) 1.532(5) no
C(1C) C(18C) 1.560(4) no
C(1C) C(20C) 1.535(5) no
C(2C) C(3C) 1.313(5) no
C(3C) C(4C) 1.469(6) no
C(4C) O(5C) 1.440(5) no
O(5C) N(6C) 1.450(3) no
N(6C) C(7C) 1.481(5) no
N(6C) C(18C) 1.471(4) no
C(7C) C(8C) 1.517(5) no
C(8C) C(9C) 1.483(5) no
C(9C) C(10C) 1.423(4) no
C(9C) C(17C) 1.370(4) no
C(10C) C(11C) 1.403(5) no
C(10C) C(15C) 1.402(4) no
C(11C) C(12C) 1.369(5) no
C(12C) C(13C) 1.392(6) no
C(13C) C(14C) 1.387(5) no
C(14C) C(15C) 1.382(4) no
C(15C) N(16C) 1.390(4) no
N(16C) C(17C) 1.387(4) no
N(16C) C(19C) 1.465(5) no
C(17C) C(18C) 1.509(4) no
C(20C) O(21C) 1.429(4) no
