#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224886.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_2224886
loop_
_publ_author_name
'Zeller, Matthias'
'Sridharan, Makuteswaran'
'Rajendra Prasad, Karnam J.'
'Ngendahimana, Aimable'
_publ_section_title
;
 1-(1-Hydroxy-9H-carbazol-2-yl)-3-methylbut-2-en-1-one
;
_journal_coeditor_code           BV2136
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o297
_journal_page_last               o298
_journal_paper_doi               10.1107/S1600536810000322
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H15 N O2'
_chemical_formula_moiety         'C17 H15 N O2'
_chemical_formula_sum            'C17 H15 N O2'
_chemical_formula_weight         265.30
_chemical_melting_point          483
_chemical_name_systematic
;
1-(1-Hydroxy-9H-carbazol-2-yl)-3-methylbut-2-en-1-one
;
_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           SHELXL-97
_cell_angle_alpha                115.216(5)
_cell_angle_beta                 95.042(5)
_cell_angle_gamma                101.922(4)
_cell_formula_units_Z            4
_cell_length_a                   6.3416(9)
_cell_length_b                   15.202(2)
_cell_length_c                   15.462(3)
_cell_measurement_reflns_used    3373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.65
_cell_volume                     1293.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (McMahon & Westrip, 2008)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13387
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0478
_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)+(0.0531P)²+0.5261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4788
_reflns_number_total             6364
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2136.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224886
_cod_database_fobs_code          2224886
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7818(2) 0.24361(12) 0.56142(11) 0.0177(3) Uani d . 1 . .
C C2A 0.6819(3) 0.31619(12) 0.61788(11) 0.0198(3) Uani d . 1 . .
H H2A 0.5434 0.2975 0.6334 0.024 Uiso calc R 1 . .
C C3A 0.7926(3) 0.41613(12) 0.65017(12) 0.0220(3) Uani d . 1 . .
H H3A 0.7278 0.4672 0.6882 0.026 Uiso calc R 1 . .
C C4A 0.9985(3) 0.44455(12) 0.62833(12) 0.0224(3) Uani d . 1 . .
H H4A 1.0709 0.5141 0.6522 0.027 Uiso calc R 1 . .
C C5A 1.0970(3) 0.37214(12) 0.57234(11) 0.0206(3) Uani d . 1 . .
H H5A 1.2366 0.3916 0.5580 0.025 Uiso calc R 1 . .
C C6A 0.9881(2) 0.26989(12) 0.53716(11) 0.0175(3) Uani d . 1 . .
C C7A 0.8360(2) -0.00303(12) 0.40772(11) 0.0164(3) Uani d . 1 . .
C C8A 0.8533(2) 0.09890(12) 0.46513(11) 0.0165(3) Uani d . 1 . .
C C9A 1.0325(2) 0.17577(11) 0.47439(11) 0.0164(3) Uani d . 1 . .
C C10A 1.2026(2) 0.15003(12) 0.42390(11) 0.0179(3) Uani d . 1 . .
H H10A 1.3252 0.2011 0.4289 0.021 Uiso calc R 1 . .
C C11A 1.1880(2) 0.04945(12) 0.36717(11) 0.0177(3) Uani d . 1 . .
H H11A 1.3029 0.0321 0.3334 0.021 Uiso calc R 1 . .
C C12A 1.0068(2) -0.02914(11) 0.35748(11) 0.0164(3) Uani d . 1 . .
C C13A 0.9842(2) -0.13732(12) 0.29741(11) 0.0181(3) Uani d . 1 . .
C C14A 1.1542(3) -0.17222(12) 0.24376(11) 0.0190(3) Uani d . 1 . .
H H14A 1.2805 -0.1225 0.2493 0.023 Uiso calc R 1 . .
C C15A 1.1436(3) -0.26979(12) 0.18718(11) 0.0201(3) Uani d . 1 . .
C C16A 0.9526(3) -0.35834(12) 0.16533(12) 0.0238(3) Uani d . 1 . .
H H16A 0.9365 -0.3639 0.2254 0.036 Uiso calc R 1 . .
H H16B 0.9790 -0.4204 0.1171 0.036 Uiso calc R 1 . .
H H16C 0.8178 -0.3485 0.1392 0.036 Uiso calc R 1 . .
C C17A 1.3362(3) -0.29673(13) 0.14197(12) 0.0237(3) Uani d . 1 . .
H H17A 1.4516 -0.2348 0.1590 0.036 Uiso calc R 1 . .
H H17B 1.2888 -0.3343 0.0709 0.036 Uiso calc R 1 . .
H H17C 1.3937 -0.3386 0.1665 0.036 Uiso calc R 1 . .
C C1B 0.6941(2) -0.19517(12) 0.77600(11) 0.0178(3) Uani d . 1 . .
C C2B 0.7881(3) -0.27530(12) 0.73361(11) 0.0205(3) Uani d . 1 . .
H H2B 0.9299 -0.2729 0.7617 0.025 Uiso calc R 1 . .
C C3B 0.6655(3) -0.35811(12) 0.64911(12) 0.0224(3) Uani d . 1 . .
H H3B 0.7260 -0.4132 0.6179 0.027 Uiso calc R 1 . .
C C4B 0.4536(3) -0.36301(12) 0.60808(12) 0.0218(3) Uani d . 1 . .
H H4B 0.3725 -0.4217 0.5508 0.026 Uiso calc R 1 . .
C C5B 0.3619(3) -0.28337(12) 0.65017(11) 0.0197(3) Uani d . 1 . .
H H5B 0.2188 -0.2870 0.6223 0.024 Uiso calc R 1 . .
C C6B 0.4834(2) -0.19745(12) 0.73445(11) 0.0171(3) Uani d . 1 . .
C C7B 0.6547(2) 0.05079(11) 0.94208(11) 0.0168(3) Uani d . 1 . .
C C8B 0.6330(2) -0.04659(11) 0.86929(11) 0.0169(3) Uani d . 1 . .
C C9B 0.4459(2) -0.10097(11) 0.79421(11) 0.0163(3) Uani d . 1 . .
C C10B 0.2753(2) -0.05548(12) 0.79034(11) 0.0180(3) Uani d . 1 . .
H H10B 0.1488 -0.0906 0.7394 0.022 Uiso calc R 1 . .
C C11B 0.2948(2) 0.04032(12) 0.86139(11) 0.0181(3) Uani d . 1 . .
H H11B 0.1798 0.0710 0.8586 0.022 Uiso calc R 1 . .
C C12B 0.4818(2) 0.09561(11) 0.93938(11) 0.0168(3) Uani d . 1 . .
C C13B 0.5056(2) 0.19747(12) 1.01756(11) 0.0182(3) Uani d . 1 . .
C C14B 0.3307(2) 0.24795(12) 1.02043(11) 0.0192(3) Uani d . 1 . .
H H14B 0.1949 0.2088 0.9761 0.023 Uiso calc R 1 . .
C C15B 0.3472(3) 0.34515(12) 1.08080(12) 0.0205(3) Uani d . 1 . .
C C16B 0.5470(3) 0.41995(13) 1.15485(13) 0.0277(4) Uani d . 1 . .
H H16D 0.5608 0.4072 1.2118 0.042 Uiso calc R 1 . .
H H16E 0.5326 0.4885 1.1750 0.042 Uiso calc R 1 . .
H H16F 0.6781 0.4130 1.1262 0.042 Uiso calc R 1 . .
C C17B 0.1508(3) 0.38542(13) 1.07778(13) 0.0267(4) Uani d . 1 . .
H H17D 0.0296 0.3324 1.0266 0.040 Uiso calc R 1 . .
H H17E 0.1892 0.4432 1.0637 0.040 Uiso calc R 1 . .
H H17F 0.1055 0.4070 1.1410 0.040 Uiso calc R 1 . .
N N1A 0.7042(2) 0.13977(10) 0.51833(9) 0.0180(3) Uani d . 1 . .
H H1A 0.5806 0.1055 0.5239 0.022 Uiso calc R 1 . .
N N1B 0.7808(2) -0.10416(10) 0.85829(9) 0.0182(3) Uani d . 1 . .
H H1B 0.9085 -0.0858 0.8972 0.022 Uiso calc R 1 . .
O O1A 0.65515(17) -0.07178(8) 0.40157(8) 0.0203(2) Uani d . 1 . .
H H1C 0.6662 -0.1302 0.3672 0.030 Uiso calc R 1 . .
O O2A 0.81641(18) -0.20127(8) 0.29274(8) 0.0235(3) Uani d . 1 . .
O O1B 0.83971(17) 0.09766(8) 1.01146(8) 0.0207(2) Uani d . 1 . .
H H1D 0.8316 0.1547 1.0516 0.031 Uiso calc R 1 . .
O O2B 0.67656(18) 0.24120(8) 1.08281(8) 0.0233(3) Uani d . 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1A C1A C2A . . 128.77(14) ?
N1A C1A C6A . . 108.97(13) ?
C2A C1A C6A . . 122.23(14) ?
C3A C2A C1A . . 117.24(15) ?
C3A C2A H2A . . 121.4 ?
C1A C2A H2A . . 121.4 ?
C2A C3A C4A . . 121.82(15) ?
C2A C3A H3A . . 119.1 ?
C4A C3A H3A . . 119.1 ?
C5A C4A C3A . . 120.66(15) ?
C5A C4A H4A . . 119.7 ?
C3A C4A H4A . . 119.7 ?
C4A C5A C6A . . 119.11(15) ?
C4A C5A H5A . . 120.4 ?
C6A C5A H5A . . 120.4 ?
C5A C6A C1A . . 118.91(14) ?
C5A C6A C9A . . 134.61(14) ?
C1A C6A C9A . . 106.44(13) ?
O1A C7A C8A . . 118.30(13) ?
O1A C7A C12A . . 123.26(14) ?
C8A C7A C12A . . 118.43(13) ?
N1A C8A C7A . . 127.35(14) ?
N1A C8A C9A . . 110.20(13) ?
C7A C8A C9A . . 122.44(14) ?
C8A C9A C10A . . 119.29(14) ?
C8A C9A C6A . . 106.02(13) ?
C10A C9A C6A . . 134.66(14) ?
C11A C10A C9A . . 118.85(14) ?
C11A C10A H10A . . 120.6 ?
C9A C10A H10A . . 120.6 ?
C10A C11A C12A . . 122.25(14) ?
C10A C11A H11A . . 118.9 ?
C12A C11A H11A . . 118.9 ?
C7A C12A C11A . . 118.74(14) ?
C7A C12A C13A . . 117.25(13) ?
C11A C12A C13A . . 124.01(14) ?
O2A C13A C14A . . 119.28(14) ?
O2A C13A C12A . . 119.28(14) ?
C14A C13A C12A . . 121.43(13) ?
C15A C14A C13A . . 124.55(14) ?
C15A C14A H14A . . 117.7 ?
C13A C14A H14A . . 117.7 ?
C14A C15A C17A . . 119.65(15) ?
C14A C15A C16A . . 125.41(15) ?
C17A C15A C16A . . 114.93(14) ?
C15A C16A H16A . . 109.5 ?
C15A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C15A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C15A C17A H17A . . 109.5 ?
C15A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C15A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
N1B C1B C2B . . 128.95(14) ?
N1B C1B C6B . . 109.01(13) ?
C2B C1B C6B . . 122.02(14) ?
C3B C2B C1B . . 117.05(15) ?
C3B C2B H2B . . 121.5 ?
C1B C2B H2B . . 121.5 ?
C2B C3B C4B . . 121.82(15) ?
C2B C3B H3B . . 119.1 ?
C4B C3B H3B . . 119.1 ?
C5B C4B C3B . . 120.82(15) ?
C5B C4B H4B . . 119.6 ?
C3B C4B H4B . . 119.6 ?
C4B C5B C6B . . 118.86(15) ?
C4B C5B H5B . . 120.6 ?
C6B C5B H5B . . 120.6 ?
C5B C6B C1B . . 119.39(14) ?
C5B C6B C9B . . 133.95(14) ?
C1B C6B C9B . . 106.65(13) ?
O1B C7B C8B . . 118.52(13) ?
O1B C7B C12B . . 123.14(14) ?
C8B C7B C12B . . 118.34(13) ?
N1B C8B C7B . . 127.82(14) ?
N1B C8B C9B . . 109.87(13) ?
C7B C8B C9B . . 122.31(14) ?
C8B C9B C10B . . 119.36(14) ?
C8B C9B C6B . . 106.02(13) ?
C10B C9B C6B . . 134.60(14) ?
C11B C10B C9B . . 118.89(14) ?
C11B C10B H10B . . 120.6 ?
C9B C10B H10B . . 120.6 ?
C10B C11B C12B . . 122.35(14) ?
C10B C11B H11B . . 118.8 ?
C12B C11B H11B . . 118.8 ?
C7B C12B C11B . . 118.72(14) ?
C7B C12B C13B . . 117.64(13) ?
C11B C12B C13B . . 123.64(14) ?
O2B C13B C14B . . 119.83(14) ?
O2B C13B C12B . . 119.54(14) ?
C14B C13B C12B . . 120.63(14) ?
C15B C14B C13B . . 125.25(15) ?
C15B C14B H14B . . 117.4 ?
C13B C14B H14B . . 117.4 ?
C14B C15B C16B . . 125.88(15) ?
C14B C15B C17B . . 119.22(15) ?
C16B C15B C17B . . 114.89(14) ?
C15B C16B H16D . . 109.5 ?
C15B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C15B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C15B C17B H17D . . 109.5 ?
C15B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C15B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
C8A N1A C1A . . 108.35(12) ?
C8A N1A H1A . . 125.8 ?
C1A N1A H1A . . 125.8 ?
C1B N1B C8B . . 108.43(12) ?
C1B N1B H1B . . 125.8 ?
C8B N1B H1B . . 125.8 ?
C7A O1A H1C . . 109.5 ?
C7B O1B H1D . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A N1A . 1.380(2) ?
C1A C2A . 1.395(2) ?
C1A C6A . 1.418(2) ?
C2A C3A . 1.379(2) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.406(2) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.385(2) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.400(2) ?
C5A H5A . 0.9500 ?
C6A C9A . 1.449(2) ?
C7A O1A . 1.3479(17) ?
C7A C8A . 1.393(2) ?
C7A C12A . 1.414(2) ?
C8A N1A . 1.3786(19) ?
C8A C9A . 1.399(2) ?
C9A C10A . 1.410(2) ?
C10A C11A . 1.378(2) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.421(2) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.472(2) ?
C13A O2A . 1.2577(18) ?
C13A C14A . 1.466(2) ?
C14A C15A . 1.347(2) ?
C14A H14A . 0.9500 ?
C15A C17A . 1.503(2) ?
C15A C16A . 1.504(2) ?
C16A H16A . 0.9800 ?
C16A H16B . 0.9800 ?
C16A H16C . 0.9800 ?
C17A H17A . 0.9800 ?
C17A H17B . 0.9800 ?
C17A H17C . 0.9800 ?
C1B N1B . 1.378(2) ?
C1B C2B . 1.399(2) ?
C1B C6B . 1.418(2) ?
C2B C3B . 1.383(2) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.408(2) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.383(2) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.398(2) ?
C5B H5B . 0.9500 ?
C6B C9B . 1.446(2) ?
C7B O1B . 1.3478(17) ?
C7B C8B . 1.395(2) ?
C7B C12B . 1.412(2) ?
C8B N1B . 1.3833(19) ?
C8B C9B . 1.405(2) ?
C9B C10B . 1.409(2) ?
C10B C11B . 1.372(2) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.428(2) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.469(2) ?
C13B O2B . 1.2545(19) ?
C13B C14B . 1.467(2) ?
C14B C15B . 1.345(2) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.500(2) ?
C15B C17B . 1.502(2) ?
C16B H16D . 0.9800 ?
C16B H16E . 0.9800 ?
C16B H16F . 0.9800 ?
C17B H17D . 0.9800 ?
C17B H17E . 0.9800 ?
C17B H17F . 0.9800 ?
N1A H1A . 0.8800 ?
N1B H1B . 0.8800 ?
O1A H1C . 0.8400 ?
O1B H1D . 0.8400 ?
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 H1D O2B . 0.84 1.73 2.4762(16) 146.2
O1A H1C O2A . 0.84 1.72 2.4626(16) 146.1
N1B H1B O1B 2_757 0.88 2.12 2.9561(17) 157.2
N1A H1A O1A 2_656 0.88 2.08 2.8996(16) 155.1
C10A H10A Cg1 2_756 0.95 2.66 3.365(2) 132
C10B H10B Cg2 2_656 0.95 2.68 3.427(2) 136
C16A H16A Cg3 2_756 0.95 2.77 3.659(2) 152
C16B H16D Cg1 2_657 0.95 2.96 3.846(2) 151
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C1A C2A C3A . . . . -178.05(15) ?
C6A C1A C2A C3A . . . . -0.2(2) ?
C1A C2A C3A C4A . . . . -0.6(2) ?
C2A C3A C4A C5A . . . . 0.5(2) ?
C3A C4A C5A C6A . . . . 0.3(2) ?
C4A C5A C6A C1A . . . . -1.1(2) ?
C4A C5A C6A C9A . . . . 176.35(16) ?
N1A C1A C6A C5A . . . . 179.28(13) ?
C2A C1A C6A C5A . . . . 1.1(2) ?
N1A C1A C6A C9A . . . . 1.17(16) ?
C2A C1A C6A C9A . . . . -177.06(14) ?
O1A C7A C8A N1A . . . . 0.1(2) ?
C12A C7A C8A N1A . . . . 178.99(14) ?
O1A C7A C8A C9A . . . . -178.67(13) ?
C12A C7A C8A C9A . . . . 0.2(2) ?
N1A C8A C9A C10A . . . . -178.80(13) ?
C7A C8A C9A C10A . . . . 0.2(2) ?
N1A C8A C9A C6A . . . . -0.38(16) ?
C7A C8A C9A C6A . . . . 178.57(13) ?
C5A C6A C9A C8A . . . . -178.16(16) ?
C1A C6A C9A C8A . . . . -0.48(16) ?
C5A C6A C9A C10A . . . . -0.1(3) ?
C1A C6A C9A C10A . . . . 177.58(16) ?
C8A C9A C10A C11A . . . . -0.4(2) ?
C6A C9A C10A C11A . . . . -178.27(15) ?
C9A C10A C11A C12A . . . . 0.3(2) ?
O1A C7A C12A C11A . . . . 178.50(13) ?
C8A C7A C12A C11A . . . . -0.3(2) ?
O1A C7A C12A C13A . . . . -1.2(2) ?
C8A C7A C12A C13A . . . . 180.00(13) ?
C10A C11A C12A C7A . . . . 0.1(2) ?
C10A C11A C12A C13A . . . . 179.72(14) ?
C7A C12A C13A O2A . . . . 0.3(2) ?
C11A C12A C13A O2A . . . . -179.31(14) ?
C7A C12A C13A C14A . . . . -178.98(13) ?
C11A C12A C13A C14A . . . . 1.4(2) ?
O2A C13A C14A C15A . . . . 1.0(2) ?
C12A C13A C14A C15A . . . . -179.66(15) ?
C13A C14A C15A C17A . . . . -175.27(14) ?
C13A C14A C15A C16A . . . . 3.4(3) ?
N1B C1B C2B C3B . . . . -178.80(15) ?
C6B C1B C2B C3B . . . . -0.5(2) ?
C1B C2B C3B C4B . . . . -1.2(2) ?
C2B C3B C4B C5B . . . . 1.5(2) ?
C3B C4B C5B C6B . . . . 0.0(2) ?
C4B C5B C6B C1B . . . . -1.7(2) ?
C4B C5B C6B C9B . . . . 176.91(15) ?
N1B C1B C6B C5B . . . . -179.42(13) ?
C2B C1B C6B C5B . . . . 2.0(2) ?
N1B C1B C6B C9B . . . . 1.62(16) ?
C2B C1B C6B C9B . . . . -176.96(14) ?
O1B C7B C8B N1B . . . . 0.3(2) ?
C12B C7B C8B N1B . . . . -179.84(14) ?
O1B C7B C8B C9B . . . . 180.00(13) ?
C12B C7B C8B C9B . . . . -0.1(2) ?
N1B C8B C9B C10B . . . . -178.81(13) ?
C7B C8B C9B C10B . . . . 1.4(2) ?
N1B C8B C9B C6B . . . . 0.17(17) ?
C7B C8B C9B C6B . . . . -179.61(13) ?
C5B C6B C9B C8B . . . . -179.81(16) ?
C1B C6B C9B C8B . . . . -1.08(16) ?
C5B C6B C9B C10B . . . . -1.1(3) ?
C1B C6B C9B C10B . . . . 177.67(16) ?
C8B C9B C10B C11B . . . . -1.3(2) ?
C6B C9B C10B C11B . . . . -179.88(15) ?
C9B C10B C11B C12B . . . . -0.2(2) ?
O1B C7B C12B C11B . . . . 178.60(14) ?
C8B C7B C12B C11B . . . . -1.3(2) ?
O1B C7B C12B C13B . . . . -1.2(2) ?
C8B C7B C12B C13B . . . . 178.92(13) ?
C10B C11B C12B C7B . . . . 1.5(2) ?
C10B C11B C12B C13B . . . . -178.77(14) ?
C7B C12B C13B O2B . . . . 0.6(2) ?
C11B C12B C13B O2B . . . . -179.21(14) ?
C7B C12B C13B C14B . . . . -178.87(14) ?
C11B C12B C13B C14B . . . . 1.4(2) ?
O2B C13B C14B C15B . . . . 9.6(2) ?
C12B C13B C14B C15B . . . . -170.95(15) ?
C13B C14B C15B C16B . . . . 1.0(3) ?
C13B C14B C15B C17B . . . . -177.81(15) ?
C7A C8A N1A C1A . . . . -177.76(14) ?
C9A C8A N1A C1A . . . . 1.12(17) ?
C2A C1A N1A C8A . . . . 176.66(15) ?
C6A C1A N1A C8A . . . . -1.42(16) ?
C2B C1B N1B C8B . . . . 176.92(15) ?
C6B C1B N1B C8B . . . . -1.54(17) ?
C7B C8B N1B C1B . . . . -179.39(14) ?
C9B C8B N1B C1B . . . . 0.85(17) ?
