#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002985.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_2002985
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     877
_journal_page_last     888
_chemical_formula_sum     'C17 H22 N2 O3'
_chemical_formula_weight     302.37
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.500(4)
_cell_length_b     11.617(3)
_cell_length_c     28.622(3)
_cell_angle_alpha     83.15(2)
_cell_angle_beta     83.41(2)
_cell_angle_gamma     68.48(2)
_cell_volume     3215.0(15)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     14.71
_cell_measurement_theta_max     18.64
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.249
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1296
_exptl_absorpt_coefficient_mu     0.697
_exptl_absorpt_correction_type     psi-scans
_exptl_absorpt_correction_T_min     0.854
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Enraf Nonius CAD4'
_diffrn_measurement_method     \w-\q
_diffrn_reflns_number     14504
_diffrn_reflns_av_R_equivalents     0.0115
_diffrn_reflns_av_sigmaI/netI     0.0521
_diffrn_reflns_theta_min     3.12
_diffrn_reflns_theta_max     75.87
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -35
_diffrn_reflns_limit_l_max     35
_diffrn_standards_number     3
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     1
_reflns_number_total     13406
_reflns_number_observed     8097
_reflns_observed_criterion     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1110
_refine_ls_R_factor_obs     0.0457
_refine_ls_wR_factor_all     0.1631
_refine_ls_wR_factor_obs     0.1137
_refine_ls_goodness_of_fit_all     1.038
_refine_ls_goodness_of_fit_obs     0.978
_refine_ls_restrained_S_all     1.070
_refine_ls_restrained_S_obs     0.978
_refine_ls_number_reflns     13402
_refine_ls_number_parameters     799
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     riding
_refine_ls_weighting_scheme
        'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.8632P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     -0.004
_refine_ls_shift/esd_mean     0.000
_refine_diff_density_max     0.188
_refine_diff_density_min     -0.184
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_extinction_coef     0.00188(13)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    O11 0.8176(2) 0.77392(15) 0.92455(6) 0.0507(4) Uani d . 1 . O
    C21 0.9026(2) 0.7012(2) 0.96115(8) 0.0444(5) Uani d . 1 . C
    H21 0.9993(2) 0.6738(2) 0.94907(8) 0.0745(10) Uiso calc R 1 . H
    C31 0.8609(2) 0.5882(2) 0.97590(8) 0.0424(5) Uani d . 1 . C
    N41 0.8756(2) 0.5106(2) 0.94121(6) 0.0426(4) Uani d . 1 . N
    C51 0.9604(2) 0.5194(2) 0.89648(8) 0.0490(6) Uani d . 1 . C
    H5A1 0.9846(2) 0.4433(2) 0.88116(8) 0.0745(10) Uiso calc R 1 . H
    H5B1 1.0449(2) 0.5264(2) 0.90399(8) 0.0745(10) Uiso calc R 1 . H
    C5A1 0.8898(2) 0.6280(2) 0.86234(8) 0.0503(6) Uani d . 1 . C
    H5A11 0.7965(2) 0.6301(2) 0.86026(8) 0.0745(10) Uiso calc R 1 . H
    C61 0.9638(3) 0.6137(3) 0.81290(9) 0.0658(7) Uani d . 1 . C
    H6A1 1.0549(3) 0.6160(3) 0.81372(9) 0.0745(10) Uiso calc R 1 . H
    H6B1 0.9737(3) 0.5340(3) 0.80270(9) 0.0745(10) Uiso calc R 1 . H
    C71 0.8843(4) 0.7165(3) 0.77826(10) 0.0800(9) Uani d . 1 . C
    H7A1 0.7974(4) 0.7080(3) 0.77485(10) 0.0745(10) Uiso calc R 1 . H
    H7B1 0.9357(4) 0.7087(3) 0.74765(10) 0.0745(10) Uiso calc R 1 . H
    C81 0.8576(4) 0.8436(3) 0.79417(10) 0.0852(10) Uani d . 1 . C
    H8A1 0.7965(4) 0.9063(3) 0.77328(10) 0.0745(10) Uiso calc R 1 . H
    H8B1 0.9436(4) 0.8581(3) 0.79169(10) 0.0745(10) Uiso calc R 1 . H
    C91 0.7941(3) 0.8574(3) 0.84478(10) 0.0718(8) Uani d . 1 . C
    H9A1 0.7892(3) 0.9360(3) 0.85470(10) 0.0745(10) Uiso calc R 1 . H
    H9B1 0.7014(3) 0.8570(3) 0.84646(10) 0.0745(10) Uiso calc R 1 . H
    C9A1 0.8794(2) 0.7520(2) 0.87726(8) 0.0506(6) Uani d . 1 . C
    H9A11 0.9720(2) 0.7547(2) 0.87553(8) 0.0745(10) Uiso calc R 1 . H
    C101 0.8799(3) 0.7810(2) 1.00142(9) 0.0580(6) Uani d . 1 . C
    H10A1 0.9300(14) 0.7318(4) 1.0274(2) 0.0745(10) Uiso calc R 1 . H
    H10B1 0.7838(3) 0.8135(12) 1.0113(4) 0.0745(10) Uiso calc R 1 . H
    H10C1 0.9115(16) 0.8484(9) 0.9913(2) 0.0745(10) Uiso calc R 1 . H
    O111 0.8127(2) 0.5724(2) 1.01605(5) 0.0547(4) Uani d . 1 . O
    C121 0.8065(2) 0.4244(2) 0.94311(8) 0.0452(5) Uani d . 1 . C
    O131 0.8048(2) 0.3784(2) 0.90729(6) 0.0669(5) Uani d . 1 . O
    N141 0.7463(2) 0.4005(2) 0.98536(7) 0.0465(4) Uani d . 1 . N
    H141 0.7513(2) 0.4390(2) 1.00855(7) 0.0745(10) Uiso calc R 1 . H
    C151 0.6750(2) 0.3164(2) 0.99438(8) 0.0441(5) Uani d . 1 . C
    C161 0.7141(3) 0.2076(2) 0.97226(10) 0.0579(6) Uani d . 1 . C
    H161 0.7865(3) 0.1893(2) 0.94901(10) 0.0745(10) Uiso calc R 1 . H
    C171 0.6445(3) 0.1260(3) 0.98500(12) 0.0758(9) Uani d . 1 . C
    H171 0.6703(3) 0.0529(3) 0.97014(12) 0.0745(10) Uiso calc R 1 . H
    C181 0.5381(3) 0.1525(3) 1.01931(13) 0.0785(9) Uani d . 1 . C
    H181 0.4926(3) 0.0970(3) 1.02795(13) 0.0745(10) Uiso calc R 1 . H
    C191 0.4985(3) 0.2605(3) 1.04094(11) 0.0675(8) Uani d . 1 . C
    H191 0.4259(3) 0.2782(3) 1.06414(11) 0.0745(10) Uiso calc R 1 . H
    C201 0.5656(2) 0.3435(2) 1.02849(9) 0.0509(6) Uani d . 1 . C
    H201 0.5375(2) 0.4173(2) 1.04296(9) 0.0745(10) Uiso calc R 1 . H
    O12 0.5719(2) 0.3438(2) 0.79064(6) 0.0555(4) Uani d . 1 . O
    C22 0.6461(2) 0.4059(2) 0.81032(9) 0.0535(6) Uani d . 1 . C
    H22 0.6898(2) 0.3563(2) 0.83821(9) 0.0745(10) Uiso calc R 1 . H
    C32 0.5458(2) 0.5321(2) 0.82393(9) 0.0505(6) Uani d . 1 . C
    N42 0.4438(2) 0.5320(2) 0.85913(6) 0.0441(4) Uani d . 1 . N
    C52 0.4459(3) 0.4135(2) 0.88578(8) 0.0479(5) Uani d . 1 . C
    H5A2 0.3824(3) 0.4321(2) 0.91365(8) 0.0745(10) Uiso calc R 1 . H
    H5B2 0.5372(3) 0.3687(2) 0.89621(8) 0.0745(10) Uiso calc R 1 . H
    C5A2 0.4078(2) 0.3308(2) 0.85720(8) 0.0466(5) Uani d . 1 . C
    H5A12 0.3313(2) 0.3840(2) 0.83878(8) 0.0745(10) Uiso calc R 1 . H
    C62 0.3588(3) 0.2382(3) 0.88945(10) 0.0655(7) Uani d . 1 . C
    H6A2 0.4323(3) 0.1855(3) 0.90861(10) 0.0745(10) Uiso calc R 1 . H
    H6B2 0.2818(3) 0.2829(3) 0.91048(10) 0.0745(10) Uiso calc R 1 . H
    C72 0.3157(3) 0.1583(3) 0.86114(12) 0.0792(9) Uani d . 1 . C
    H7A2 0.2909(3) 0.0970(3) 0.88241(12) 0.0745(10) Uiso calc R 1 . H
    H7B2 0.2354(3) 0.2099(3) 0.84486(12) 0.0745(10) Uiso calc R 1 . H
    C82 0.4290(4) 0.0930(3) 0.82559(13) 0.0873(10) Uani d . 1 . C
    H8A2 0.3952(4) 0.0487(3) 0.80637(13) 0.0745(10) Uiso calc R 1 . H
    H8B2 0.5043(4) 0.0325(3) 0.84212(13) 0.0745(10) Uiso calc R 1 . H
    C92 0.4819(3) 0.1827(3) 0.79377(11) 0.0767(9) Uani d . 1 . C
    H9A2 0.5599(3) 0.1364(3) 0.77342(11) 0.0745(10) Uiso calc R 1 . H
    H9B2 0.4105(3) 0.2361(3) 0.77392(11) 0.0745(10) Uiso calc R 1 . H
    C9A2 0.5246(3) 0.2617(2) 0.82280(9) 0.0526(6) Uani d . 1 . C
    H9A12 0.6013(3) 0.2070(2) 0.84087(9) 0.0745(10) Uiso calc R 1 . H
    C102 0.7540(3) 0.4196(3) 0.77279(12) 0.0782(9) Uani d . 1 . C
    H10A2 0.8086(11) 0.4577(14) 0.7852(2) 0.0745(10) Uiso calc R 1 . H
    H10B2 0.7102(3) 0.4706(13) 0.7460(3) 0.0745(10) Uiso calc R 1 . H
    H10C2 0.8118(11) 0.3392(3) 0.7633(4) 0.0745(10) Uiso calc R 1 . H
    O112 0.5547(2) 0.6276(2) 0.80326(7) 0.0723(6) Uani d . 1 . O
    C122 0.3254(2) 0.6380(2) 0.87008(8) 0.0441(5) Uani d . 1 . C
    O132 0.2351(2) 0.62561(15) 0.89867(6) 0.0551(4) Uani d . 1 . O
    N142 0.3220(2) 0.7474(2) 0.84747(7) 0.0525(5) Uani d . 1 . N
    H142 0.3911(2) 0.7481(2) 0.82833(7) 0.0745(10) Uiso calc R 1 . H
    C152 0.2112(2) 0.8619(2) 0.85322(8) 0.0472(5) Uani d . 1 . C
    C162 0.1482(3) 0.8951(2) 0.89701(9) 0.0578(6) Uani d . 1 . C
    H162 0.1771(3) 0.8416(2) 0.92372(9) 0.0745(10) Uiso calc R 1 . H
    C172 0.0425(3) 1.0077(3) 0.90129(11) 0.0694(8) Uani d . 1 . C
    H172 0.0005(3) 1.0300(3) 0.93094(11) 0.0745(10) Uiso calc R 1 . H
    C182 -0.0012(3) 1.0871(3) 0.86192(12) 0.0727(8) Uani d . 1 . C
    H182 -0.0735(3) 1.1624(3) 0.86491(12) 0.0745(10) Uiso calc R 1 . H
    C192 0.0621(3) 1.0552(3) 0.81836(11) 0.0679(8) Uani d . 1 . C
    H192 0.0336(3) 1.1094(3) 0.79178(11) 0.0745(10) Uiso calc R 1 . H
    C202 0.1683(3) 0.9426(2) 0.81382(9) 0.0583(6) Uani d . 1 . C
    H202 0.2109(3) 0.9210(2) 0.78416(9) 0.0745(10) Uiso calc R 1 . H
    O13 0.0058(2) 0.78798(14) 0.30074(5) 0.0458(4) Uani d . 1 . O
    C23 -0.0735(2) 0.7135(2) 0.31902(8) 0.0450(5) Uani d . 1 . C
    H23 -0.1263(2) 0.7451(2) 0.34827(8) 0.0745(10) Uiso calc R 1 . H
    C33 0.0222(2) 0.5790(2) 0.32890(8) 0.0437(5) Uani d . 1 . C
    N43 0.1132(2) 0.5570(2) 0.36320(6) 0.0413(4) Uani d . 1 . N
    C53 0.1036(2) 0.6571(2) 0.39221(7) 0.0448(5) Uani d . 1 . C
    H5A3 0.1585(2) 0.6209(2) 0.41896(7) 0.0745(10) Uiso calc R 1 . H
    H5B3 0.0090(2) 0.6954(2) 0.40442(7) 0.0745(10) Uiso calc R 1 . H
    C5A3 0.1515(2) 0.7568(2) 0.36567(8) 0.0452(5) Uani d . 1 . C
    H5A13 0.2332(2) 0.7158(2) 0.34512(8) 0.0745(10) Uiso calc R 1 . H
    C63 0.1916(3) 0.8279(2) 0.39941(10) 0.0639(7) Uani d . 1 . C
    H6A3 0.1127(3) 0.8674(2) 0.42071(10) 0.0745(10) Uiso calc R 1 . H
    H6B3 0.2631(3) 0.7700(2) 0.41820(10) 0.0745(10) Uiso calc R 1 . H
    C73 0.2423(4) 0.9252(3) 0.37335(13) 0.0853(10) Uani d . 1 . C
    H7A3 0.3266(4) 0.8852(3) 0.35446(13) 0.0745(10) Uiso calc R 1 . H
    H7B3 0.2624(4) 0.9710(3) 0.39594(13) 0.0745(10) Uiso calc R 1 . H
    C83 0.1370(4) 1.0144(3) 0.34170(12) 0.0887(11) Uani d . 1 . C
    H8A3 0.1754(4) 1.0718(3) 0.32358(12) 0.0745(10) Uiso calc R 1 . H
    H8B3 0.0571(4) 1.0623(3) 0.36092(12) 0.0745(10) Uiso calc R 1 . H
    C93 0.0937(3) 0.9457(3) 0.30812(10) 0.0712(8) Uani d . 1 . C
    H9A3 0.0209(3) 1.0045(3) 0.29008(10) 0.0745(10) Uiso calc R 1 . H
    H9B3 0.1710(3) 0.9066(3) 0.28613(10) 0.0745(10) Uiso calc R 1 . H
    C9A3 0.0439(3) 0.8477(2) 0.33477(8) 0.0466(5) Uani d . 1 . C
    H9A13 -0.0382(3) 0.8892(2) 0.35509(8) 0.0745(10) Uiso calc R 1 . H
    C103 -0.1697(3) 0.7232(3) 0.28254(11) 0.0676(8) Uani d . 1 . C
    H10A3 -0.2268(12) 0.6761(13) 0.2942(3) 0.0745(10) Uiso calc R 1 . H
    H10B3 -0.1175(3) 0.6910(14) 0.2541(2) 0.0745(10) Uiso calc R 1 . H
    H10C3 -0.2261(12) 0.8087(3) 0.2760(4) 0.0745(10) Uiso calc R 1 . H
    O113 0.0188(2) 0.4974(2) 0.30654(7) 0.0627(5) Uani d . 1 . O
    C123 0.2285(2) 0.4443(2) 0.37064(8) 0.0425(5) Uani d . 1 . C
    O133 0.3075(2) 0.43836(15) 0.39961(6) 0.0551(4) Uani d . 1 . O
    N143 0.2421(2) 0.3514(2) 0.34450(7) 0.0501(5) Uani d . 1 . N
    H143 0.1815(2) 0.3629(2) 0.32492(7) 0.0745(10) Uiso calc R 1 . H
    C153 0.3519(2) 0.2349(2) 0.34758(9) 0.0477(5) Uani d . 1 . C
    C163 0.3937(3) 0.1723(2) 0.39032(10) 0.0597(7) Uani d . 1 . C
    H163 0.3514(3) 0.2074(2) 0.41822(10) 0.0745(10) Uiso calc R 1 . H
    C173 0.4977(3) 0.0582(3) 0.39187(12) 0.0722(8) Uani d . 1 . C
    H173 0.5252(3) 0.0165(3) 0.42090(12) 0.0745(10) Uiso calc R 1 . H
    C183 0.5611(3) 0.0053(3) 0.35123(13) 0.0810(9) Uani d . 1 . C
    H183 0.6317(3) -0.0719(3) 0.35257(13) 0.0745(10) Uiso calc R 1 . H
    C193 0.5201(3) 0.0667(3) 0.30841(13) 0.0848(10) Uani d . 1 . C
    H193 0.5621(3) 0.0303(3) 0.28070(13) 0.0745(10) Uiso calc R 1 . H
    C203 0.4163(3) 0.1827(3) 0.30625(10) 0.0658(7) Uani d . 1 . C
    H203 0.3903(3) 0.2251(3) 0.27718(10) 0.0745(10) Uiso calc R 1 . H
    O14 0.7161(2) 0.28366(15) 0.41286(5) 0.0510(4) Uani d . 1 . O
    C24 0.6152(2) 0.3299(2) 0.45090(8) 0.0455(5) Uani d . 1 . C
    H24 0.5232(2) 0.3627(2) 0.43934(8) 0.0745(10) Uiso calc R 1 . H
    C34 0.6458(2) 0.4339(2) 0.47003(8) 0.0424(5) Uani d . 1 . C
    N44 0.6412(2) 0.5345(2) 0.43820(6) 0.0435(4) Uani d . 1 . N
    C54 0.5745(2) 0.5528(2) 0.39369(8) 0.0478(5) Uani d . 1 . C
    H5A4 0.5521(2) 0.6386(2) 0.38113(8) 0.0745(10) Uiso calc R 1 . H
    H5B4 0.4891(2) 0.5377(2) 0.40058(8) 0.0745(10) Uiso calc R 1 . H
    C5A4 0.6622(2) 0.4690(2) 0.35621(8) 0.0481(6) Uani d . 1 . C
    H5A14 0.7552(2) 0.4708(2) 0.35481(8) 0.0745(10) Uiso calc R 1 . H
    C64 0.6080(3) 0.5153(3) 0.30745(8) 0.0620(7) Uani d . 1 . C
    H6A4 0.5181(3) 0.5096(3) 0.30732(8) 0.0745(10) Uiso calc R 1 . H
    H6B4 0.5984(3) 0.6017(3) 0.30040(8) 0.0745(10) Uiso calc R 1 . H
    C74 0.7052(3) 0.4384(3) 0.27011(9) 0.0743(9) Uani d . 1 . C
    H7A4 0.6673(3) 0.4665(3) 0.23965(9) 0.0745(10) Uiso calc R 1 . H
    H7B4 0.7923(3) 0.4506(3) 0.26830(9) 0.0745(10) Uiso calc R 1 . H
    C84 0.7290(3) 0.3021(3) 0.28080(10) 0.0790(9) Uani d . 1 . C
    H8A4 0.8000(3) 0.2552(3) 0.25835(10) 0.0745(10) Uiso calc R 1 . H
    H8B4 0.6454(3) 0.2882(3) 0.27690(10) 0.0745(10) Uiso calc R 1 . H
    C94 0.7721(3) 0.2544(3) 0.33097(10) 0.0673(7) Uani d . 1 . C
    H9A4 0.7747(3) 0.1697(3) 0.33766(10) 0.0745(10) Uiso calc R 1 . H
    H9B4 0.8635(3) 0.2543(3) 0.33344(10) 0.0745(10) Uiso calc R 1 . H
    C9A4 0.6722(2) 0.3355(2) 0.36657(8) 0.0507(6) Uani d . 1 . C
    H9A14 0.5814(2) 0.3318(2) 0.36437(8) 0.0745(10) Uiso calc R 1 . H
    C104 0.6257(3) 0.2240(2) 0.48815(9) 0.0584(6) Uani d . 1 . C
    H10A4 0.5634(13) 0.2545(4) 0.5150(3) 0.0745(10) Uiso calc R 1 . H
    H10B4 0.7179(5) 0.1883(10) 0.4977(4) 0.0745(10) Uiso calc R 1 . H
    H10C4 0.6025(17) 0.1619(8) 0.4755(2) 0.0745(10) Uiso calc R 1 . H
    O114 0.6779(2) 0.4240(2) 0.51035(5) 0.0539(4) Uani d . 1 . O
    C124 0.7059(2) 0.6207(2) 0.44329(8) 0.0467(5) Uani d . 1 . C
    O134 0.7145(2) 0.6936(2) 0.40998(6) 0.0717(6) Uani d . 1 . O
    N144 0.7531(2) 0.6148(2) 0.48560(7) 0.0479(5) Uani d . 1 . N
    H144 0.7399(2) 0.5613(2) 0.50719(7) 0.0745(10) Uiso calc R 1 . H
    C154 0.8227(2) 0.6899(2) 0.49733(8) 0.0468(5) Uani d . 1 . C
    C164 0.7933(3) 0.8121(2) 0.47936(11) 0.0649(7) Uani d . 1 . C
    H164 0.7282(3) 0.8478(2) 0.45733(11) 0.0745(10) Uiso calc R 1 . H
    C174 0.8622(4) 0.8807(3) 0.49464(14) 0.0862(10) Uani d . 1 . C
    H174 0.8434(4) 0.9625(3) 0.48226(14) 0.0745(10) Uiso calc R 1 . H
    C184 0.9565(4) 0.8311(3) 0.52734(14) 0.0865(10) Uani d . 1 . C
    H184 1.0006(4) 0.8789(3) 0.53746(14) 0.0745(10) Uiso calc R 1 . H
    C194 0.9860(3) 0.7096(3) 0.54531(11) 0.0706(8) Uani d . 1 . C
    H194 1.0503(3) 0.6751(3) 0.56768(11) 0.0745(10) Uiso calc R 1 . H
    C204 0.9203(2) 0.6391(2) 0.53013(9) 0.0518(6) Uani d . 1 . C
    H204 0.9417(2) 0.5567(2) 0.54201(9) 0.0745(10) Uiso calc R 1 . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O11 0.0447(9) 0.0515(9) 0.0517(9) -0.0161(7) -0.0035(7) 0.0085(7)
    C21 0.0434(12) 0.0465(13) 0.0444(12) -0.0190(10) -0.0036(10) 0.0023(10)
    C31 0.0380(12) 0.0443(12) 0.0433(12) -0.0145(10) -0.0042(9) 0.0022(10)
    N41 0.0427(10) 0.0464(10) 0.0393(10) -0.0182(8) -0.0017(8) 0.0004(8)
    C51 0.0454(13) 0.0602(15) 0.0424(12) -0.0223(11) 0.0036(10) -0.0033(11)
    C5A1 0.0443(13) 0.068(2) 0.0444(13) -0.0293(12) -0.0044(10) 0.0035(11)
    C61 0.072(2) 0.093(2) 0.0435(14) -0.046(2) -0.0008(13) -0.0017(14)
    C71 0.096(2) 0.114(3) 0.049(2) -0.064(2) -0.014(2) 0.017(2)
    C81 0.106(3) 0.103(3) 0.058(2) -0.058(2) -0.023(2) 0.033(2)
    C91 0.073(2) 0.072(2) 0.069(2) -0.029(2) -0.0178(15) 0.0231(15)
    C9A1 0.0472(13) 0.064(2) 0.0441(13) -0.0273(12) -0.0047(10) 0.0079(11)
    C101 0.071(2) 0.0484(14) 0.059(2) -0.0279(13) 0.0003(13) -0.0039(12)
    O111 0.0711(12) 0.0611(10) 0.0405(9) -0.0361(9) 0.0019(8) -0.0029(7)
    C121 0.0442(13) 0.0453(12) 0.0457(13) -0.0161(10) -0.0051(10) -0.0008(10)
    O131 0.0896(14) 0.0787(13) 0.0489(10) -0.0493(11) -0.0028(9) -0.0090(9)
    N141 0.0490(11) 0.0494(11) 0.0461(11) -0.0245(9) -0.0018(9) -0.0027(9)
    C151 0.0393(12) 0.0415(12) 0.0512(13) -0.0150(10) -0.0101(10) 0.0060(10)
    C161 0.060(2) 0.0413(13) 0.070(2) -0.0158(12) -0.0057(13) -0.0015(12)
    C171 0.086(2) 0.051(2) 0.100(2) -0.032(2) -0.018(2) -0.003(2)
    C181 0.078(2) 0.069(2) 0.104(3) -0.048(2) -0.018(2) 0.014(2)
    C191 0.051(2) 0.077(2) 0.079(2) -0.0340(15) -0.0047(14) 0.008(2)
    C201 0.0442(13) 0.0533(14) 0.0569(14) -0.0206(11) -0.0081(11) 0.0032(11)
    O12 0.0521(10) 0.0731(11) 0.0487(9) -0.0294(9) 0.0047(8) -0.0189(8)
    C22 0.0412(13) 0.064(2) 0.0585(15) -0.0212(12) 0.0037(11) -0.0190(12)
    C32 0.0447(13) 0.0580(15) 0.0516(14) -0.0225(12) 0.0049(11) -0.0101(12)
    N42 0.0436(10) 0.0435(10) 0.0447(10) -0.0166(9) 0.0040(8) -0.0060(8)
    C52 0.0536(14) 0.0463(13) 0.0400(12) -0.0148(11) 0.0011(10) -0.0035(10)
    C5A2 0.0416(12) 0.0470(13) 0.0502(13) -0.0159(10) -0.0004(10) -0.0038(10)
    C62 0.073(2) 0.057(2) 0.066(2) -0.0274(14) 0.0070(14) -0.0031(13)
    C72 0.072(2) 0.068(2) 0.106(3) -0.038(2) 0.003(2) -0.009(2)
    C82 0.087(2) 0.075(2) 0.117(3) -0.043(2) 0.003(2) -0.038(2)
    C92 0.077(2) 0.085(2) 0.083(2) -0.041(2) 0.004(2) -0.037(2)
    C9A2 0.0465(14) 0.0549(14) 0.0575(15) -0.0177(11) -0.0008(11) -0.0135(12)
    C102 0.055(2) 0.091(2) 0.095(2) -0.034(2) 0.027(2) -0.037(2)
    O112 0.0680(12) 0.0646(12) 0.0787(13) -0.0273(10) 0.0294(10) -0.0063(10)
    C122 0.0431(12) 0.0486(13) 0.0430(12) -0.0191(10) 0.0004(10) -0.0082(10)
    O132 0.0441(9) 0.0513(10) 0.0665(11) -0.0181(8) 0.0131(8) -0.0048(8)
    N142 0.0523(12) 0.0476(11) 0.0544(12) -0.0185(9) 0.0093(9) -0.0031(9)
    C152 0.0491(13) 0.0442(13) 0.0511(13) -0.0208(11) 0.0006(11) -0.0054(10)
    C162 0.060(2) 0.0528(15) 0.0532(15) -0.0140(12) 0.0008(12) -0.0016(12)
    C172 0.069(2) 0.057(2) 0.068(2) -0.0083(14) 0.0068(14) -0.0070(14)
    C182 0.062(2) 0.051(2) 0.095(2) -0.0093(13) -0.007(2) -0.004(2)
    C192 0.081(2) 0.052(2) 0.071(2) -0.0230(15) -0.024(2) 0.0073(14)
    C202 0.074(2) 0.0507(15) 0.0550(15) -0.0295(14) -0.0062(13) 0.0000(12)
    O13 0.0527(9) 0.0509(9) 0.0383(8) -0.0250(8) -0.0064(7) 0.0035(7)
    C23 0.0375(12) 0.0469(13) 0.0497(13) -0.0153(10) -0.0046(10) 0.0016(10)
    C33 0.0391(12) 0.0478(13) 0.0458(12) -0.0172(10) -0.0058(10) -0.0022(10)
    N43 0.0456(10) 0.0379(9) 0.0409(10) -0.0150(8) -0.0078(8) -0.0012(8)
    C53 0.0543(14) 0.0417(12) 0.0373(11) -0.0151(10) -0.0078(10) -0.0019(9)
    C5A3 0.0502(13) 0.0442(12) 0.0440(12) -0.0195(11) -0.0078(10) -0.0021(10)
    C63 0.078(2) 0.0518(15) 0.068(2) -0.0243(14) -0.0295(15) -0.0035(13)
    C73 0.102(3) 0.075(2) 0.103(3) -0.053(2) -0.034(2) -0.005(2)
    C83 0.125(3) 0.065(2) 0.099(2) -0.061(2) -0.037(2) 0.018(2)
    C93 0.094(2) 0.064(2) 0.068(2) -0.046(2) -0.018(2) 0.0159(14)
    C9A3 0.0565(14) 0.0429(12) 0.0430(12) -0.0215(11) -0.0075(10) 0.0017(10)
    C103 0.055(2) 0.064(2) 0.084(2) -0.0177(13) -0.0323(15) 0.0043(15)
    O113 0.0608(11) 0.0524(10) 0.0790(12) -0.0165(9) -0.0290(9) -0.0103(9)
    C123 0.0422(12) 0.0417(12) 0.0462(12) -0.0185(10) -0.0061(10) -0.0001(10)
    O133 0.0519(10) 0.0496(9) 0.0661(11) -0.0144(8) -0.0230(8) -0.0088(8)
    N143 0.0505(11) 0.0420(10) 0.0565(12) -0.0100(9) -0.0176(9) -0.0075(9)
    C153 0.0432(13) 0.0403(12) 0.0617(15) -0.0148(10) -0.0082(11) -0.0088(11)
    C163 0.065(2) 0.0464(14) 0.061(2) -0.0110(12) -0.0107(13) -0.0043(12)
    C173 0.075(2) 0.053(2) 0.079(2) -0.0097(14) -0.021(2) 0.0010(14)
    C183 0.065(2) 0.058(2) 0.104(3) 0.0024(15) -0.015(2) -0.016(2)
    C193 0.076(2) 0.074(2) 0.085(2) -0.002(2) 0.007(2) -0.030(2)
    C203 0.065(2) 0.062(2) 0.064(2) -0.0122(14) -0.0083(14) -0.0109(13)
    O14 0.0460(9) 0.0568(10) 0.0486(9) -0.0133(8) -0.0067(7) -0.0116(8)
    C24 0.0411(12) 0.0516(13) 0.0456(12) -0.0172(10) -0.0054(10) -0.0068(10)
    C34 0.0377(11) 0.0498(13) 0.0396(12) -0.0155(10) -0.0033(9) -0.0038(10)
    N44 0.0440(10) 0.0487(11) 0.0401(10) -0.0182(9) -0.0058(8) -0.0042(8)
    C54 0.0441(13) 0.0568(14) 0.0434(12) -0.0184(11) -0.0114(10) 0.0014(10)
    C5A4 0.0417(12) 0.068(2) 0.0395(12) -0.0232(11) -0.0063(10) -0.0061(11)
    C64 0.059(2) 0.090(2) 0.0435(13) -0.0350(15) -0.0104(12) -0.0011(13)
    C74 0.078(2) 0.117(3) 0.0416(14) -0.050(2) -0.0034(13) -0.014(2)
    C84 0.087(2) 0.113(3) 0.051(2) -0.048(2) 0.0054(15) -0.031(2)
    C94 0.069(2) 0.075(2) 0.061(2) -0.025(2) -0.0001(14) -0.0257(14)
    C9A4 0.0460(13) 0.068(2) 0.0424(12) -0.0218(12) -0.0078(10) -0.0111(11)
    C104 0.069(2) 0.0551(15) 0.0567(15) -0.0284(13) -0.0107(13) -0.0006(12)
    O114 0.0698(11) 0.0601(10) 0.0404(9) -0.0322(9) -0.0117(8) -0.0003(7)
    C124 0.0466(13) 0.0504(13) 0.0437(13) -0.0189(11) 0.0007(10) -0.0055(10)
    O134 0.100(2) 0.0821(13) 0.0499(10) -0.0560(12) -0.0087(10) 0.0090(10)
    N144 0.0526(12) 0.0514(11) 0.0457(11) -0.0253(9) -0.0062(9) -0.0032(9)
    C154 0.0426(12) 0.0465(13) 0.0539(13) -0.0190(10) 0.0038(10) -0.0118(10)
    C164 0.062(2) 0.0463(14) 0.085(2) -0.0161(13) -0.0061(14) -0.0078(13)
    C174 0.091(2) 0.054(2) 0.123(3) -0.035(2) 0.003(2) -0.021(2)
    C184 0.077(2) 0.087(2) 0.118(3) -0.050(2) 0.006(2) -0.044(2)
    C194 0.054(2) 0.086(2) 0.084(2) -0.034(2) -0.0015(14) -0.029(2)
    C204 0.0437(13) 0.0607(15) 0.0543(14) -0.0210(12) 0.0026(11) -0.0156(12)
_cod_database_code 2002985