#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/12/2211249.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_2211249
loop_
_publ_author_name
'D. Gayathri'
'D. Velmurugan'
'K. Ravikumar'
'E. Poonguzhali'
'H. Surya Prakash Rao'
_publ_section_title
;
 2-(2,6-Diphenylpiperidin-1-yl)ethanol
;
_journal_coeditor_code           AT2131
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5390
_journal_page_last               o5392
_journal_paper_doi               10.1107/S160053680604356X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H23 N O'
_chemical_formula_moiety         'C19 H23 N O'
_chemical_formula_sum            'C19 H23 N O'
_chemical_formula_weight         281.38
_chemical_name_systematic
;
2-(2,6-diphenylpiperidine)ethan-1-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.0770(10)
_cell_angle_beta                 107.6370(10)
_cell_angle_gamma                109.7680(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7863(9)
_cell_length_b                   12.2482(9)
_cell_length_c                   12.8201(10)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     1621.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0565
_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)+(0.0901P)²+0.2212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                5335
_reflns_number_total             7414
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2131.cif
_cod_data_source_block           I
_cod_database_code               2211249
_cod_database_fobs_code          2211249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1A 0.53968(14) 0.67168(14) 0.30040(13) 0.0536(4) Uani d . 1
H H1A 0.5322 0.7413 0.3369 0.064 Uiso calc R 1
C C2A 0.55398(17) 0.59068(18) 0.38367(15) 0.0717(5) Uani d . 1
H H2A1 0.4799 0.5682 0.4072 0.086 Uiso calc R 1
H H2A2 0.5557 0.5188 0.3469 0.086 Uiso calc R 1
C C3A 0.67537(18) 0.6507(2) 0.48527(16) 0.0793(6) Uani d . 1
H H3A1 0.6850 0.5954 0.5337 0.095 Uiso calc R 1
H H3A2 0.6703 0.7178 0.5272 0.095 Uiso calc R 1
C C4A 0.78998(17) 0.69280(18) 0.44803(14) 0.0674(5) Uani d . 1
H H4A1 0.7994 0.6247 0.4126 0.081 Uiso calc R 1
H H4A2 0.8676 0.7352 0.5130 0.081 Uiso calc R 1
C C5A 0.77432(14) 0.77421(14) 0.36576(12) 0.0508(3) Uani d . 1
H H5A 0.7680 0.8438 0.4037 0.061 Uiso calc R 1
C C6A 0.63983(14) 0.78453(12) 0.18240(11) 0.0477(3) Uani d . 1
H H6A1 0.5686 0.7347 0.1153 0.057 Uiso calc R 1
H H6A2 0.7173 0.8080 0.1637 0.057 Uiso calc R 1
C C7A 0.61656(19) 0.89604(14) 0.21343(14) 0.0646(4) Uani d . 1
H H7A1 0.5340 0.8734 0.2236 0.077 Uiso calc R 1
H H7A2 0.6830 0.9437 0.2840 0.077 Uiso calc R 1
C C8A 0.41760(15) 0.60665(14) 0.19859(14) 0.0583(4) Uani d . 1
C C9A 0.31196(17) 0.6371(2) 0.18112(16) 0.0801(6) Uani d . 1
H H9A 0.3161 0.7000 0.2304 0.096 Uiso calc R 1
C C10A 0.1997(2) 0.5743(3) 0.0904(2) 0.1061(9) Uani d . 1
H H10A 0.1285 0.5949 0.0795 0.127 Uiso calc R 1
C C11A 0.1923(2) 0.4824(3) 0.0168(2) 0.1045(9) Uani d . 1
H H11A 0.1165 0.4407 -0.0438 0.125 Uiso calc R 1
C C12A 0.2955(2) 0.45208(19) 0.03224(19) 0.0926(7) Uani d . 1
H H12A 0.2906 0.3896 -0.0181 0.111 Uiso calc R 1
C C13A 0.4084(2) 0.51382(16) 0.12275(17) 0.0765(5) Uani d . 1
H H13A 0.4790 0.4925 0.1326 0.092 Uiso calc R 1
C C14A 0.88998(14) 0.81642(15) 0.33019(12) 0.0538(4) Uani d . 1
C C15A 0.96836(18) 0.93601(18) 0.35584(16) 0.0727(5) Uani d . 1
H H15A 0.9479 0.9905 0.3939 0.087 Uiso calc R 1
C C16A 1.0753(2) 0.9756(2) 0.3263(2) 0.0966(7) Uani d . 1
H H16A 1.1267 1.0562 0.3447 0.116 Uiso calc R 1
C C17A 1.1068(2) 0.8979(3) 0.2704(2) 0.1008(8) Uani d . 1
H H17A 1.1795 0.9251 0.2505 0.121 Uiso calc R 1
C C18A 1.0309(2) 0.7786(3) 0.24315(17) 0.0923(7) Uani d . 1
H H18A 1.0522 0.7253 0.2044 0.111 Uiso calc R 1
C C19A 0.92242(17) 0.73764(18) 0.27336(15) 0.0693(5) Uani d . 1
H H19A 0.8717 0.6569 0.2552 0.083 Uiso calc R 1
N N1A 0.65401(11) 0.71238(10) 0.26765(9) 0.0458(3) Uani d . 1
O O1A 0.61727(13) 0.96354(10) 0.13184(10) 0.0719(3) Uani d . 1
H H1A1 0.5587 0.9246 0.0729 0.108 Uiso calc R 1
C C1B 0.51760(14) 0.21463(14) 0.31952(13) 0.0552(4) Uani d . 1
H H1B 0.5194 0.2899 0.3546 0.066 Uiso calc R 1
C C2B 0.52539(17) 0.13761(17) 0.40625(15) 0.0697(5) Uani d . 1
H H2B1 0.4532 0.1248 0.4316 0.084 Uiso calc R 1
H H2B2 0.5187 0.0609 0.3717 0.084 Uiso calc R 1
C C3B 0.6501(2) 0.1940(2) 0.50604(15) 0.0796(5) Uani d . 1
H H3B1 0.6544 0.1409 0.5577 0.096 Uiso calc R 1
H H3B2 0.6543 0.2675 0.5452 0.096 Uiso calc R 1
C C4B 0.76184(17) 0.21849(18) 0.46428(14) 0.0671(4) Uani d . 1
H H4B1 0.7612 0.1438 0.4312 0.080 Uiso calc R 1
H H4B2 0.8424 0.2581 0.5271 0.080 Uiso calc R 1
C C5B 0.75394(14) 0.29563(14) 0.37775(12) 0.0513(3) Uani d . 1
H H5B 0.7593 0.3720 0.4139 0.062 Uiso calc R 1
C C6B 0.62284(14) 0.31875(13) 0.20022(13) 0.0527(4) Uani d . 1
H H6B1 0.6782 0.4001 0.2388 0.063 Uiso calc R 1
H H6B2 0.5351 0.3149 0.1705 0.063 Uiso calc R 1
C C7B 0.66231(16) 0.28634(16) 0.10337(14) 0.0640(4) Uani d . 1
H H7B1 0.6436 0.3332 0.0483 0.077 Uiso calc R 1
H H7B2 0.7546 0.3061 0.1307 0.077 Uiso calc R 1
C C8B 0.39271(14) 0.15611(14) 0.22030(14) 0.0559(4) Uani d . 1
C C9B 0.30356(16) 0.20855(17) 0.19315(16) 0.0670(4) Uani d . 1
H H9B 0.3180 0.2789 0.2388 0.080 Uiso calc R 1
C C10B 0.19288(17) 0.1571(2) 0.09855(19) 0.0815(6) Uani d . 1
H H10B 0.1338 0.1934 0.0810 0.098 Uiso calc R 1
C C11B 0.16996(17) 0.0534(2) 0.03072(18) 0.0828(6) Uani d . 1
H H11B 0.0966 0.0202 -0.0337 0.099 Uiso calc R 1
C C12B 0.25594(17) -0.00136(18) 0.05845(17) 0.0770(5) Uani d . 1
H H12B 0.2394 -0.0731 0.0138 0.092 Uiso calc R 1
C C13B 0.36639(16) 0.04946(15) 0.15195(16) 0.0646(4) Uani d . 1
H H13B 0.4242 0.0119 0.1696 0.077 Uiso calc R 1
C C14B 0.86707(13) 0.31918(13) 0.33777(11) 0.0489(3) Uani d . 1
C C15B 0.95472(15) 0.43364(14) 0.35296(13) 0.0591(4) Uani d . 1
H H15B 0.9453 0.4972 0.3897 0.071 Uiso calc R 1
C C16B 1.05586(17) 0.45457(17) 0.31418(16) 0.0713(5) Uani d . 1
H H16B 1.1138 0.5319 0.3250 0.086 Uiso calc R 1
C C17B 1.07130(17) 0.36220(19) 0.25997(16) 0.0712(5) Uani d . 1
H H17B 1.1390 0.3765 0.2333 0.085 Uiso calc R 1
C C18B 0.98581(17) 0.24794(17) 0.24530(15) 0.0667(4) Uani d . 1
H H18B 0.9962 0.1848 0.2089 0.080 Uiso calc R 1
C C19B 0.88481(15) 0.22631(14) 0.28419(13) 0.0561(4) Uani d . 1
H H19B 0.8281 0.1486 0.2743 0.067 Uiso calc R 1
N N1B 0.62989(11) 0.24143(10) 0.28200(10) 0.0470(3) Uani d . 1
O O1B 0.59882(12) 0.16612(10) 0.05199(9) 0.0678(3) Uani d . 1
H H1B1 0.6115 0.1260 0.0989 0.102 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1A C1A C8A 111.07(12) ?
N1A C1A C2A 110.53(12) ?
C8A C1A C2A 109.85(13) ?
N1A C1A H1A 108.4 ?
C8A C1A H1A 108.4 ?
C2A C1A H1A 108.4 ?
C3A C2A C1A 111.76(15) ?
C3A C2A H2A1 109.3 ?
C1A C2A H2A1 109.3 ?
C3A C2A H2A2 109.3 ?
C1A C2A H2A2 109.3 ?
H2A1 C2A H2A2 107.9 ?
C2A C3A C4A 109.23(15) ?
C2A C3A H3A1 109.8 ?
C4A C3A H3A1 109.8 ?
C2A C3A H3A2 109.8 ?
C4A C3A H3A2 109.8 ?
H3A1 C3A H3A2 108.3 ?
C3A C4A C5A 111.35(14) ?
C3A C4A H4A1 109.4 ?
C5A C4A H4A1 109.4 ?
C3A C4A H4A2 109.4 ?
C5A C4A H4A2 109.4 ?
H4A1 C4A H4A2 108.0 ?
N1A C5A C14A 111.10(11) ?
N1A C5A C4A 110.20(12) ?
C14A C5A C4A 110.75(12) ?
N1A C5A H5A 108.2 ?
C14A C5A H5A 108.2 ?
C4A C5A H5A 108.2 ?
N1A C6A C7A 116.71(12) ?
N1A C6A H6A1 108.1 ?
C7A C6A H6A1 108.1 ?
N1A C6A H6A2 108.1 ?
C7A C6A H6A2 108.1 ?
H6A1 C6A H6A2 107.3 ?
O1A C7A C6A 111.99(14) ?
O1A C7A H7A1 109.2 ?
C6A C7A H7A1 109.2 ?
O1A C7A H7A2 109.2 ?
C6A C7A H7A2 109.2 ?
H7A1 C7A H7A2 107.9 ?
C9A C8A C13A 118.27(17) ?
C9A C8A C1A 120.71(17) ?
C13A C8A C1A 121.00(16) ?
C8A C9A C10A 120.2(2) ?
C8A C9A H9A 119.9 ?
C10A C9A H9A 119.9 ?
C11A C10A C9A 120.6(2) ?
C11A C10A H10A 119.7 ?
C9A C10A H10A 119.7 ?
C12A C11A C10A 119.9(2) ?
C12A C11A H11A 120.0 ?
C10A C11A H11A 120.0 ?
C11A C12A C13A 120.1(2) ?
C11A C12A H12A 119.9 ?
C13A C12A H12A 119.9 ?
C8A C13A C12A 120.8(2) ?
C8A C13A H13A 119.6 ?
C12A C13A H13A 119.6 ?
C19A C14A C15A 118.05(17) ?
C19A C14A C5A 121.30(15) ?
C15A C14A C5A 120.63(16) ?
C16A C15A C14A 121.4(2) ?
C16A C15A H15A 119.3 ?
C14A C15A H15A 119.3 ?
C17A C16A C15A 120.3(2) ?
C17A C16A H16A 119.8 ?
C15A C16A H16A 119.8 ?
C16A C17A C18A 119.9(2) ?
C16A C17A H17A 120.1 ?
C18A C17A H17A 120.1 ?
C17A C18A C19A 120.2(2) ?
C17A C18A H18A 119.9 ?
C19A C18A H18A 119.9 ?
C14A C19A C18A 120.2(2) ?
C14A C19A H19A 119.9 ?
C18A C19A H19A 119.9 ?
C6A N1A C1A 111.90(10) y
C6A N1A C5A 112.00(10) y
C1A N1A C5A 112.00(10) y
C7A O1A H1A1 109.5 ?
N1B C1B C8B 110.44(12) ?
N1B C1B C2B 111.13(12) ?
C8B C1B C2B 110.99(13) ?
N1B C1B H1B 108.0 ?
C8B C1B H1B 108.0 ?
C2B C1B H1B 108.0 ?
C3B C2B C1B 111.96(14) ?
C3B C2B H2B1 109.2 ?
C1B C2B H2B1 109.2 ?
C3B C2B H2B2 109.2 ?
C1B C2B H2B2 109.2 ?
H2B1 C2B H2B2 107.9 ?
C2B C3B C4B 108.50(14) ?
C2B C3B H3B1 110.0 ?
C4B C3B H3B1 110.0 ?
C2B C3B H3B2 110.0 ?
C4B C3B H3B2 110.0 ?
H3B1 C3B H3B2 108.4 ?
C3B C4B C5B 111.49(15) ?
C3B C4B H4B1 109.3 ?
C5B C4B H4B1 109.3 ?
C3B C4B H4B2 109.3 ?
C5B C4B H4B2 109.3 ?
H4B1 C4B H4B2 108.0 ?
N1B C5B C14B 110.83(11) ?
N1B C5B C4B 111.55(12) ?
C14B C5B C4B 110.40(12) ?
N1B C5B H5B 108.0 ?
C14B C5B H5B 108.0 ?
C4B C5B H5B 108.0 ?
N1B C6B C7B 113.99(12) ?
N1B C6B H6B1 108.8 ?
C7B C6B H6B1 108.8 ?
N1B C6B H6B2 108.8 ?
C7B C6B H6B2 108.8 ?
H6B1 C6B H6B2 107.7 ?
O1B C7B C6B 112.55(13) ?
O1B C7B H7B1 109.1 ?
C6B C7B H7B1 109.1 ?
O1B C7B H7B2 109.1 ?
C6B C7B H7B2 109.1 ?
H7B1 C7B H7B2 107.8 ?
C9B C8B C13B 118.18(16) ?
C9B C8B C1B 121.21(15) ?
C13B C8B C1B 120.58(14) ?
C8B C9B C10B 120.54(18) ?
C8B C9B H9B 119.7 ?
C10B C9B H9B 119.7 ?
C11B C10B C9B 120.46(19) ?
C11B C10B H10B 119.8 ?
C9B C10B H10B 119.8 ?
C10B C11B C12B 119.57(19) ?
C10B C11B H11B 120.2 ?
C12B C11B H11B 120.2 ?
C11B C12B C13B 120.28(19) ?
C11B C12B H12B 119.9 ?
C13B C12B H12B 119.9 ?
C12B C13B C8B 120.92(17) ?
C12B C13B H13B 119.5 ?
C8B C13B H13B 119.5 ?
C19B C14B C15B 118.18(14) ?
C19B C14B C5B 120.63(13) ?
C15B C14B C5B 121.19(14) ?
C16B C15B C14B 120.84(16) ?
C16B C15B H15B 119.6 ?
C14B C15B H15B 119.6 ?
C17B C16B C15B 120.42(17) ?
C17B C16B H16B 119.8 ?
C15B C16B H16B 119.8 ?
C16B C17B C18B 119.39(17) ?
C16B C17B H17B 120.3 ?
C18B C17B H17B 120.3 ?
C17B C18B C19B 120.51(17) ?
C17B C18B H18B 119.7 ?
C19B C18B H18B 119.7 ?
C18B C19B C14B 120.64(15) ?
C18B C19B H19B 119.7 ?
C14B C19B H19B 119.7 ?
C6B N1B C5B 110.80(10) y
C6B N1B C1B 110.50(10) y
C5B N1B C1B 111.80(10) y
C7B O1B H1B1 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1A N1A 1.472(2) y
C1A C8A 1.520(2) ?
C1A C2A 1.531(2) ?
C1A H1A 0.9800 ?
C2A C3A 1.508(3) ?
C2A H2A1 0.9700 ?
C2A H2A2 0.9700 ?
C3A C4A 1.510(3) ?
C3A H3A1 0.9700 ?
C3A H3A2 0.9700 ?
C4A C5A 1.528(2) ?
C4A H4A1 0.9700 ?
C4A H4A2 0.9700 ?
C5A N1A 1.480(2) y
C5A C14A 1.508(2) ?
C5A H5A 0.9800 ?
C6A N1A 1.471(2) y
C6A C7A 1.524(2) ?
C6A H6A1 0.9700 ?
C6A H6A2 0.9700 ?
C7A O1A 1.390(2) y
C7A H7A1 0.9700 ?
C7A H7A2 0.9700 ?
C8A C9A 1.378(3) ?
C8A C13A 1.381(3) ?
C9A C10A 1.385(3) ?
C9A H9A 0.9300 ?
C10A C11A 1.363(4) ?
C10A H10A 0.9300 ?
C11A C12A 1.353(4) ?
C11A H11A 0.9300 ?
C12A C13A 1.385(3) ?
C12A H12A 0.9300 ?
C13A H13A 0.9300 ?
C14A C19A 1.379(2) ?
C14A C15A 1.387(3) ?
C15A C16A 1.370(3) ?
C15A H15A 0.9300 ?
C16A C17A 1.354(4) ?
C16A H16A 0.9300 ?
C17A C18A 1.376(4) ?
C17A H17A 0.9300 ?
C18A C19A 1.392(3) ?
C18A H18A 0.9300 ?
C19A H19A 0.9300 ?
O1A H1A1 0.8200 ?
C1B N1B 1.487(2) y
C1B C8B 1.513(2) ?
C1B C2B 1.522(2) ?
C1B H1B 0.9800 ?
C2B C3B 1.514(3) ?
C2B H2B1 0.9700 ?
C2B H2B2 0.9700 ?
C3B C4B 1.516(3) ?
C3B H3B1 0.9700 ?
C3B H3B2 0.9700 ?
C4B C5B 1.521(2) ?
C4B H4B1 0.9700 ?
C4B H4B2 0.9700 ?
C5B N1B 1.482(2) y
C5B C14B 1.518(2) ?
C5B H5B 0.9800 ?
C6B N1B 1.476(2) y
C6B C7B 1.518(2) ?
C6B H6B1 0.9700 ?
C6B H6B2 0.9700 ?
C7B O1B 1.395(2) y
C7B H7B1 0.9700 ?
C7B H7B2 0.9700 ?
C8B C9B 1.383(2) ?
C8B C13B 1.389(2) ?
C9B C10B 1.385(3) ?
C9B H9B 0.9300 ?
C10B C11B 1.369(3) ?
C10B H10B 0.9300 ?
C11B C12B 1.374(3) ?
C11B H11B 0.9300 ?
C12B C13B 1.376(3) ?
C12B H12B 0.9300 ?
C13B H13B 0.9300 ?
C14B C19B 1.385(2) ?
C14B C15B 1.386(2) ?
C15B C16B 1.382(2) ?
C15B H15B 0.9300 ?
C16B C17B 1.369(3) ?
C16B H16B 0.9300 ?
C17B C18B 1.376(3) ?
C17B H17B 0.9300 ?
C18B C19B 1.380(2) ?
C18B H18B 0.9300 ?
C19B H19B 0.9300 ?
O1B H1B1 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1B H1B1 N1B . 0.82 2.54 2.884(2) 106.6
C7B H7B2 Cg . 0.97 2.66 3.528(2) 149.2
O1A H1A1 O1B 2_665 0.82 1.93 2.744(2) 170.1
O1B H1B1 O1A 1_545 0.82 2.09 2.816(2) 147.6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N1A C1A C2A C3A 56.0(2) ?
C8A C1A C2A C3A 178.90(16) ?
C1A C2A C3A C4A -55.3(2) ?
C2A C3A C4A C5A 56.0(2) ?
C3A C4A C5A N1A -57.20(19) ?
C3A C4A C5A C14A 179.46(15) ?
N1A C6A C7A O1A 174.10(10) y
N1A C1A C8A C9A -129.20(16) ?
C2A C1A C8A C9A 108.20(19) ?
N1A C1A C8A C13A 52.38(19) ?
C2A C1A C8A C13A -70.2(2) ?
C13A C8A C9A C10A 0.9(3) ?
C1A C8A C9A C10A -177.54(18) ?
C8A C9A C10A C11A -0.5(4) ?
C9A C10A C11A C12A 0.0(4) ?
C10A C11A C12A C13A 0.2(4) ?
C9A C8A C13A C12A -0.7(3) ?
C1A C8A C13A C12A 177.71(16) ?
C11A C12A C13A C8A 0.2(3) ?
N1A C5A C14A C19A -60.63(18) ?
C4A C5A C14A C19A 62.19(18) ?
N1A C5A C14A C15A 120.62(15) ?
C4A C5A C14A C15A -116.56(17) ?
C19A C14A C15A C16A -0.2(3) ?
C5A C14A C15A C16A 178.58(16) ?
C14A C15A C16A C17A 0.3(3) ?
C15A C16A C17A C18A 0.0(3) ?
C16A C17A C18A C19A -0.3(3) ?
C15A C14A C19A C18A -0.1(2) ?
C5A C14A C19A C18A -178.89(15) ?
C17A C18A C19A C14A 0.4(3) ?
C7A C6A N1A C1A 58.5(2) y
C7A C6A N1A C5A -68.14(16) ?
C8A C1A N1A C6A 54.31(16) ?
C2A C1A N1A C6A 176.51(13) ?
C8A C1A N1A C5A -179.04(12) ?
C2A C1A N1A C5A -56.83(16) ?
C14A C5A N1A C6A -52.73(16) ?
C4A C5A N1A C6A -175.86(12) ?
C14A C5A N1A C1A -179.31(12) ?
C4A C5A N1A C1A 57.56(16) ?
N1B C1B C2B C3B 56.26(19) ?
C8B C1B C2B C3B 179.57(14) ?
C1B C2B C3B C4B -56.4(2) ?
C2B C3B C4B C5B 56.3(2) ?
C3B C4B C5B N1B -56.55(19) ?
C3B C4B C5B C14B 179.76(14) ?
N1B C6B C7B O1B 50.7(2) y
N1B C1B C8B C9B -118.54(16) ?
C2B C1B C8B C9B 117.74(17) ?
N1B C1B C8B C13B 59.56(18) ?
C2B C1B C8B C13B -64.16(19) ?
C13B C8B C9B C10B -1.7(2) ?
C1B C8B C9B C10B 176.48(15) ?
C8B C9B C10B C11B 0.2(3) ?
C9B C10B C11B C12B 1.6(3) ?
C10B C11B C12B C13B -1.9(3) ?
C11B C12B C13B C8B 0.4(3) ?
C9B C8B C13B C12B 1.4(2) ?
C1B C8B C13B C12B -176.81(15) ?
N1B C5B C14B C19B -62.66(17) ?
C4B C5B C14B C19B 61.45(17) ?
N1B C5B C14B C15B 116.87(15) ?
C4B C5B C14B C15B -119.01(16) ?
C19B C14B C15B C16B 1.0(2) ?
C5B C14B C15B C16B -178.59(14) ?
C14B C15B C16B C17B -0.1(3) ?
C15B C16B C17B C18B -0.6(3) ?
C16B C17B C18B C19B 0.4(3) ?
C17B C18B C19B C14B 0.5(2) ?
C15B C14B C19B C18B -1.2(2) ?
C5B C14B C19B C18B 178.35(14) ?
C7B C6B N1B C5B 95.92(15) ?
C7B C6B N1B C1B -139.70(10) y
C14B C5B N1B C6B -57.81(15) ?
C4B C5B N1B C6B 178.75(12) ?
C14B C5B N1B C1B 178.49(12) ?
C4B C5B N1B C1B 55.04(16) ?
C8B C1B N1B C6B 57.87(15) ?
C2B C1B N1B C6B -178.50(13) ?
C8B C1B N1B C5B -178.30(12) ?
C2B C1B N1B C5B -54.66(16) ?
