#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020029.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_4020029
loop_
_publ_author_name
'Kazuaki Katakawa'
'Mariko Kitajima'
'Norio Aimi'
'Hiroko Seki'
'Kentaro Yamaguchi'
'Kazuo Furihata'
'Takashi Harayama'
'Hiromitsu Takayama'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              658
_journal_page_last               663
_journal_paper_doi               10.1021/jo0483825
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C17 H27 N O2'
_chemical_formula_weight         277.40
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.200(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7918(13)
_cell_length_b                   19.181(3)
_cell_length_c                   10.7621(18)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1572.1(4)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10740
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                3168
_reflns_number_total             6737
_reflns_threshold_expression     >2sigma(I)
_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               4020029
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
C1 C 1.5933(6) 0.1150(3) 0.6914(4) 0.0460(13) Uani 1 1 d . . .
H1A H 1.5294 0.0759 0.6423 0.055 Uiso 1 1 calc R . .
H1B H 1.6358 0.0990 0.7801 0.055 Uiso 1 1 calc R . .
C2 C 1.7494(6) 0.1348(3) 0.6349(4) 0.0472(13) Uani 1 1 d . . .
H2A H 1.8206 0.0926 0.6296 0.057 Uiso 1 1 calc R . .
H2B H 1.8238 0.1683 0.6923 0.057 Uiso 1 1 calc R . .
C3 C 1.6963(6) 0.1671(3) 0.5031(4) 0.0402(12) Uani 1 1 d . . .
H3A H 1.8041 0.1806 0.4741 0.048 Uiso 1 1 calc R . .
H3B H 1.6288 0.2102 0.5095 0.048 Uiso 1 1 calc R . .
C4 C 1.5849(5) 0.1193(2) 0.4010(4) 0.0325(10) Uani 1 1 d . . .
H4 H 1.5684 0.0726 0.4382 0.039 Uiso 1 1 calc R . .
C5 C 1.6811(6) 0.1115(3) 0.2922(4) 0.0409(12) Uani 1 1 d . . .
C6 C 1.5987(6) 0.1613(3) 0.1864(4) 0.0387(11) Uani 1 1 d . . .
H6A H 1.5485 0.1351 0.1078 0.046 Uiso 1 1 calc R . .
H6B H 1.6878 0.1943 0.1679 0.046 Uiso 1 1 calc R . .
C7 C 1.4546(5) 0.2006(2) 0.2336(4) 0.0329(10) Uani 1 1 d . . .
H7 H 1.5095 0.2427 0.2804 0.039 Uiso 1 1 calc R . .
C8 C 1.2995(6) 0.2252(2) 0.1318(4) 0.0355(11) Uani 1 1 d . . .
H8A H 1.2221 0.2546 0.1721 0.043 Uiso 1 1 calc R . .
H8B H 1.3438 0.2545 0.0695 0.043 Uiso 1 1 calc R . .
C9 C 1.2859(6) 0.1544(3) 0.6512(4) 0.0454(13) Uani 1 1 d . . .
H9A H 1.2121 0.1947 0.6640 0.054 Uiso 1 1 calc R . .
H9B H 1.2609 0.1159 0.7059 0.054 Uiso 1 1 calc R . .
C10 C 1.2371(6) 0.1318(2) 0.5134(4) 0.0405(12) Uani 1 1 d . . .
H10A H 1.1081 0.1257 0.4896 0.049 Uiso 1 1 calc R . .
H10B H 1.2914 0.0858 0.5053 0.049 Uiso 1 1 calc R . .
C11 C 1.2928(6) 0.1822(3) 0.4189(4) 0.0385(12) Uani 1 1 d . . .
H11A H 1.3595 0.2210 0.4672 0.046 Uiso 1 1 calc R . .
H11B H 1.1859 0.2023 0.3644 0.046 Uiso 1 1 calc R . .
C12 C 1.4054(5) 0.1496(2) 0.3333(4) 0.0314(10) Uani 1 1 d . . .
C13 C 1.2963(6) 0.0922(3) 0.2541(4) 0.0396(12) Uani 1 1 d . . .
C14 C 1.1390(6) 0.1156(3) 0.1565(4) 0.0409(12) Uani 1 1 d . . .
H14A H 1.0544 0.1390 0.1995 0.049 Uiso 1 1 calc R . .
H14B H 1.0801 0.0744 0.1108 0.049 Uiso 1 1 calc R . .
C15 C 1.1928(6) 0.1654(3) 0.0619(4) 0.0403(12) Uani 1 1 d . . .
H15 H 1.2690 0.1393 0.0138 0.048 Uiso 1 1 calc R . .
C16 C 1.0319(6) 0.1925(3) -0.0339(4) 0.0535(15) Uani 1 1 d . . .
H16A H 0.9670 0.1530 -0.0789 0.080 Uiso 1 1 calc R . .
H16B H 1.0706 0.2233 -0.0953 0.080 Uiso 1 1 calc R . .
H16C H 0.9556 0.2184 0.0112 0.080 Uiso 1 1 calc R . .
C17 C 1.5106(7) 0.2129(3) 0.8085(4) 0.0602(16) Uani 1 1 d . . .
H17A H 1.4328 0.2535 0.8017 0.090 Uiso 1 1 calc R . .
H17B H 1.6331 0.2285 0.8257 0.090 Uiso 1 1 calc R . .
H17C H 1.4916 0.1829 0.8781 0.090 Uiso 1 1 calc R . .
C21 C 1.1121(6) 0.3499(3) 0.6357(5) 0.0469(13) Uani 1 1 d . . .
H21A H 1.0645 0.3159 0.5679 0.056 Uiso 1 1 calc R . .
H21B H 1.1617 0.3234 0.7139 0.056 Uiso 1 1 calc R . .
C22 C 1.2567(6) 0.3914(3) 0.5967(5) 0.0508(14) Uani 1 1 d . . .
H22A H 1.3467 0.3588 0.5785 0.061 Uiso 1 1 calc R . .
H22B H 1.3134 0.4213 0.6688 0.061 Uiso 1 1 calc R . .
C23 C 1.1940(6) 0.4372(3) 0.4810(4) 0.0437(13) Uani 1 1 d . . .
H23A H 1.2955 0.4640 0.4645 0.052 Uiso 1 1 calc R . .
H23B H 1.1080 0.4711 0.5010 0.052 Uiso 1 1 calc R . .
C24 C 1.1091(5) 0.3983(3) 0.3590(4) 0.0351(11) Uani 1 1 d . . .
H24 H 1.1321 0.3473 0.3726 0.042 Uiso 1 1 calc R . .
C25 C 1.1946(6) 0.4227(3) 0.2527(4) 0.0446(13) Uani 1 1 d . . .
C26 C 1.0660(6) 0.4615(3) 0.1520(5) 0.0462(13) Uani 1 1 d . . .
H26A H 1.0339 0.4335 0.0733 0.055 Uiso 1 1 calc R . .
H26B H 1.1157 0.5065 0.1317 0.055 Uiso 1 1 calc R . .
C27 C 0.9060(6) 0.4730(2) 0.2120(4) 0.0349(11) Uani 1 1 d . . .
H27 H 0.9284 0.5158 0.2662 0.042 Uiso 1 1 calc R . .
C28 C 0.7314(6) 0.4831(3) 0.1172(4) 0.0412(12) Uani 1 1 d . . .
H28A H 0.6396 0.4955 0.1644 0.049 Uiso 1 1 calc R . .
H28B H 0.7430 0.5225 0.0602 0.049 Uiso 1 1 calc R . .
C29 C 0.7943(6) 0.3656(3) 0.6138(4) 0.0415(12) Uani 1 1 d . . .
H29A H 0.7081 0.3978 0.6384 0.050 Uiso 1 1 calc R . .
H29B H 0.7848 0.3202 0.6557 0.050 Uiso 1 1 calc R . .
C30 C 0.7502(6) 0.3556(3) 0.4709(4) 0.0402(12) Uani 1 1 d . . .
H30A H 0.6243 0.3435 0.4442 0.048 Uiso 1 1 calc R . .
H30B H 0.8192 0.3159 0.4487 0.048 Uiso 1 1 calc R . .
C31 C 0.7876(6) 0.4206(2) 0.3961(4) 0.0335(10) Uani 1 1 d . . .
H31A H 0.8408 0.4568 0.4579 0.040 Uiso 1 1 calc R . .
H31B H 0.6742 0.4391 0.3482 0.040 Uiso 1 1 calc R . .
C32 C 0.9095(5) 0.4090(2) 0.3017(4) 0.0279(10) Uani 1 1 d . . .
C33 C 0.8403(5) 0.3467(3) 0.2170(4) 0.0347(11) Uani 1 1 d . . .
C34 C 0.6704(5) 0.3549(2) 0.1235(4) 0.0337(10) Uani 1 1 d . . .
H34A H 0.5741 0.3603 0.1699 0.040 Uiso 1 1 calc R . .
H34B H 0.6469 0.3123 0.0706 0.040 Uiso 1 1 calc R . .
C35 C 0.6726(6) 0.4186(3) 0.0367(4) 0.0401(12) Uani 1 1 d . . .
H35 H 0.7589 0.4096 -0.0182 0.048 Uiso 1 1 calc R . .
C36 C 0.4907(7) 0.4287(3) -0.0491(5) 0.0534(14) Uani 1 1 d . . .
H36A H 0.4043 0.4370 0.0035 0.080 Uiso 1 1 calc R . .
H36B H 0.4582 0.3867 -0.1006 0.080 Uiso 1 1 calc R . .
H36C H 0.4933 0.4688 -0.1051 0.080 Uiso 1 1 calc R . .
C37 C 1.0022(7) 0.4168(3) 0.7907(4) 0.0494(13) Uani 1 1 d . . .
H37A H 0.9097 0.4495 0.8012 0.074 Uiso 1 1 calc R . .
H37B H 1.1166 0.4400 0.8132 0.074 Uiso 1 1 calc R . .
H37C H 1.0010 0.3765 0.8464 0.074 Uiso 1 1 calc R . .
N1 N 1.4724(5) 0.1741(2) 0.6902(3) 0.0393(10) Uani 1 1 d . . .
N2 N 0.9713(5) 0.3935(2) 0.6585(3) 0.0371(9) Uani 1 1 d . . .
O5 O 1.8055(5) 0.0740(2) 0.2934(3) 0.0614(11) Uani 1 1 d . . .
O13 O 1.3417(5) 0.03052(19) 0.2659(3) 0.0526(10) Uani 1 1 d . . .
O25 O 1.3477(5) 0.4142(3) 0.2507(3) 0.0804(15) Uani 1 1 d . . .
O33 O 0.9190(4) 0.29064(17) 0.2277(3) 0.0493(9) Uani 1 1 d . . .
