##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1492134'
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_journal_date_recd_electronic     2016-06-20
_journal_date_accepted     2016-07-11
_journal_name_full     'IUCrData'
_journal_year     2016
_journal_volume     1
_journal_issue      7
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2414314616011305
_journal_coeditor_code     ZL4010
_publ_contact_author_name     'Mohammad Nozari'
_publ_contact_author_address
;
Drexel University
Department of Chemistry
Phialdelphia
PA 19104
USA
;
_publ_contact_author_email     'mn468@drexel.edu'
_publ_contact_author_fax     1-215-895-1265
_publ_contact_author_phone     '2155126341'
_publ_section_title
;
5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol
dimethylformamide disolvate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Nozari, Mohammad' .
;
Department of Chemistry
Drexel University
3141 Chestnut St
Philadelphia
PA 19104
USA
;
    'Kaur, Manpreet' .
;
Department of Chemistry
Keene State College
229 Main Street
Keene
NH 03435-2001
USA
;
    'Jasinski, Jerry P.' .
;
Department of Chemistry
Keene State College
229 Main Street
Keene
NH 03435-2001
USA
;
    'Addison, Anthony W.' .
;
Department of Chemistry
Drexel University
3141 Chestnut St
Philadelphia
PA 19104
USA
;
    'Arabi Shamsabadi, Ahmad' .
;
Department of Chemical and Biological Engineering
Drexel University
3141 Chestnut St
Philadelphia
PA 19104
USA
;
    'Soroush, Masoud' .
;
Department of Chemical and Biological Engineering
Drexel University
3141 Chestnut St
Philadelphia
PA 19104
USA
;
_publ_section_synopsis
;
5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol,
C₃₄H₂₂O₂, used in the synthesis of polymers of intrinsic microporosity
(PIM) membranes, recrystallizes from DMF, as a DMF solvate.
;
_chemical_name_systematic
;
5,7,12,14-Tetrahydro-5,14:7,12-bis([1,2]benzeno)pentacene-6,13-diol
dimethylformamide disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C34 H22 O2, 2(C3 H7 N O)'
_chemical_formula_sum     'C40 H36 N2 O4'
_chemical_formula_iupac     'C34 H22 O2, 2C3 H7 N O'
_chemical_formula_weight     608.71
_chemical_melting_point     ?
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.3621(2)
_cell_length_b     11.3559(2)
_cell_length_c     15.1920(3)
_cell_angle_alpha     90
_cell_angle_beta     98.0838(18)
_cell_angle_gamma     90
_cell_volume     1599.10(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2642
_cell_measurement_theta_min     3.8610
_cell_measurement_theta_max     71.4060
_cell_measurement_temperature     173(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'clear yellow'
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.264
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     644
_exptl_absorpt_coefficient_mu     0.648
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.68980
_exptl_absorpt_correction_T_max     0.93000
_exptl_special_details
;
CrysAlisPro (Agilent Technologies, 2014)
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Oxford Diffraction EOS Gemini'
_diffrn_measurement_device     'four-circle diffractometer '
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.0416
_diffrn_reflns_number     5606
_diffrn_reflns_av_R_equivalents     0.0410
_diffrn_reflns_theta_min     4.880
_diffrn_reflns_theta_max     71.417
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_refine_special_details     ?
_reflns_number_total     3057
_reflns_number_gt     2694
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0559
_refine_ls_R_factor_gt     0.0511
_refine_ls_wR_factor_gt     0.1379
_refine_ls_wR_factor_ref     0.1438
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_restrained_S_all     1.035
_refine_ls_number_reflns     3057
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0825P)²+0.2964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.325
_refine_diff_density_min     -0.241
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_extinction_coef     0.0072(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'N' 'N' 0.0311 0.0180
                         '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'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.26816(10) 0.14464(9) 0.52443(7) 0.0248(3) Uani d 1 . .
    H H1 0.2885 0.1882 0.5691 0.037 Uiso calc 1 . .
    O O1S 0.27960(13) 0.29190(12) 0.66325(9) 0.0421(3) Uani d 1 . .
    N N1S 0.12086(14) 0.38670(12) 0.73798(9) 0.0300(3) Uani d 1 . .
    C C1 0.38466(14) 0.07611(12) 0.51417(8) 0.0183(3) Uani d 1 . .
    C C1S 0.15856(17) 0.30504(14) 0.68404(11) 0.0300(4) Uani d 1 . .
    H H1S 0.0857 0.2517 0.6591 0.036 Uiso calc 1 . .
    C C2 0.52795(14) 0.10760(12) 0.54195(8) 0.0187(3) Uani d 1 . .
    C C2S 0.2248(2) 0.4717(2) 0.77894(15) 0.0579(6) Uani d 1 . .
    H H2SA 0.2535 0.4510 0.8416 0.087 Uiso calc 1 . .
    H H2SB 0.1813 0.5504 0.7750 0.087 Uiso calc 1 . .
    H H2SC 0.3099 0.4713 0.7480 0.087 Uiso calc 1 . .
    C C3 0.64047(14) 0.03218(13) 0.52840(9) 0.0189(3) Uani d 1 . .
    C C3S -0.0241(2) 0.39602(19) 0.75999(17) 0.0535(6) Uani d 1 . .
    H H3SA -0.0650 0.4726 0.7403 0.080 Uiso calc 1 . .
    H H3SB -0.0215 0.3888 0.8245 0.080 Uiso calc 1 . .
    H H3SC -0.0839 0.3330 0.7301 0.080 Uiso calc 1 . .
    C C4 0.78952(14) 0.08027(13) 0.56470(9) 0.0218(3) Uani d 1 . .
    H H4 0.8697 0.0255 0.5556 0.026 Uiso calc 1 . .
    C C5 0.80135(15) 0.20036(13) 0.52093(9) 0.0222(3) Uani d 1 . .
    C C6 0.91058(17) 0.23797(15) 0.47492(11) 0.0306(4) Uani d 1 . .
    H H6 0.9867 0.1862 0.4655 0.037 Uiso calc 1 . .
    C C7 0.9069(2) 0.35308(17) 0.44255(12) 0.0400(4) Uani d 1 . .
    H H7 0.9813 0.3799 0.4109 0.048 Uiso calc 1 . .
    C C8 0.7963(2) 0.42845(16) 0.45601(12) 0.0379(4) Uani d 1 . .
    H H8 0.7954 0.5068 0.4340 0.045 Uiso calc 1 . .
    C C9 0.68584(17) 0.38998(14) 0.50192(10) 0.0278(4) Uani d 1 . .
    H H9 0.6094 0.4417 0.5109 0.033 Uiso calc 1 . .
    C C10 0.68865(14) 0.27602(13) 0.53422(9) 0.0211(3) Uani d 1 . .
    C C11 0.58057(15) 0.22199(12) 0.58893(9) 0.0206(3) Uani d 1 . .
    H H11 0.5003 0.2768 0.5980 0.025 Uiso calc 1 . .
    C C12 0.67140(15) 0.18401(13) 0.67575(9) 0.0232(3) Uani d 1 . .
    C C13 0.65195(18) 0.21928(15) 0.76050(10) 0.0321(4) Uani d 1 . .
    H H13 0.5744 0.2699 0.7693 0.038 Uiso calc 1 . .
    C C14 0.7483(2) 0.17921(19) 0.83278(11) 0.0436(5) Uani d 1 . .
    H H14 0.7375 0.2037 0.8913 0.052 Uiso calc 1 . .
    C C15 0.8586(2) 0.1045(2) 0.81966(11) 0.0469(5) Uani d 1 . .
    H H15 0.9235 0.0778 0.8694 0.056 Uiso calc 1 . .
    C C16 0.87715(18) 0.06715(16) 0.73443(11) 0.0351(4) Uani d 1 . .
    H H16 0.9530 0.0145 0.7260 0.042 Uiso calc 1 . .
    C C17 0.78356(15) 0.10789(13) 0.66261(10) 0.0241(3) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    O1 H1 . 0.8400 ?
    O1 C1 . 1.3665(16) ?
    O1S C1S . 1.2275(19) ?
    N1S C1S . 1.318(2) ?
    N1S C2S . 1.448(2) ?
    N1S C3S . 1.446(2) ?
    C1 C2 . 1.3951(19) ?
    C1 C3 3_656 1.3939(19) ?
    C1S H1S . 0.9500 ?
    C2 C3 . 1.3951(19) ?
    C2 C11 . 1.5299(18) ?
    C2S H2SA . 0.9800 ?
    C2S H2SB . 0.9800 ?
    C2S H2SC . 0.9800 ?
    C3 C1 3_656 1.3939(19) ?
    C3 C4 . 1.5275(18) ?
    C3S H3SA . 0.9800 ?
    C3S H3SB . 0.9800 ?
    C3S H3SC . 0.9800 ?
    C4 H4 . 1.0000 ?
    C4 C5 . 1.528(2) ?
    C4 C17 . 1.529(2) ?
    C5 C6 . 1.385(2) ?
    C5 C10 . 1.397(2) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.395(2) ?
    C7 H7 . 0.9500 ?
    C7 C8 . 1.381(3) ?
    C8 H8 . 0.9500 ?
    C8 C9 . 1.396(2) ?
    C9 H9 . 0.9500 ?
    C9 C10 . 1.383(2) ?
    C10 C11 . 1.5257(18) ?
    C11 H11 . 1.0000 ?
    C11 C12 . 1.5275(19) ?
    C12 C13 . 1.385(2) ?
    C12 C17 . 1.396(2) ?
    C13 H13 . 0.9500 ?
    C13 C14 . 1.396(3) ?
    C14 H14 . 0.9500 ?
    C14 C15 . 1.373(3) ?
    C15 H15 . 0.9500 ?
    C15 C16 . 1.396(3) ?
    C16 H16 . 0.9500 ?
    C16 C17 . 1.380(2) ?
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
    C1 O1 H1 . . 109.5 ?
    C1S N1S C2S . . 120.93(14) ?
    C1S N1S C3S . . 122.50(15) ?
    C3S N1S C2S . . 116.58(15) ?
    O1 C1 C2 . . 124.64(13) ?
    O1 C1 C3 . 3_656 118.03(12) ?
    C3 C1 C2 3_656 . 117.31(12) ?
    O1S C1S N1S . . 125.67(15) ?
    O1S C1S H1S . . 117.2 ?
    N1S C1S H1S . . 117.2 ?
    C1 C2 C11 . . 126.27(12) ?
    C3 C2 C1 . . 120.79(13) ?
    C3 C2 C11 . . 112.94(12) ?
    N1S C2S H2SA . . 109.5 ?
    N1S C2S H2SB . . 109.5 ?
    N1S C2S H2SC . . 109.5 ?
    H2SA C2S H2SB . . 109.5 ?
    H2SA C2S H2SC . . 109.5 ?
    H2SB C2S H2SC . . 109.5 ?
    C1 C3 C2 3_656 . 121.89(12) ?
    C1 C3 C4 3_656 . 124.68(12) ?
    C2 C3 C4 . . 113.43(12) ?
    N1S C3S H3SA . . 109.5 ?
    N1S C3S H3SB . . 109.5 ?
    N1S C3S H3SC . . 109.5 ?
    H3SA C3S H3SB . . 109.5 ?
    H3SA C3S H3SC . . 109.5 ?
    H3SB C3S H3SC . . 109.5 ?
    C3 C4 H4 . . 113.2 ?
    C3 C4 C5 . . 106.28(11) ?
    C3 C4 C17 . . 105.55(11) ?
    C5 C4 H4 . . 113.2 ?
    C5 C4 C17 . . 104.78(11) ?
    C17 C4 H4 . . 113.2 ?
    C6 C5 C4 . . 126.78(13) ?
    C6 C5 C10 . . 120.63(14) ?
    C10 C5 C4 . . 112.55(12) ?
    C5 C6 H6 . . 120.5 ?
    C5 C6 C7 . . 118.92(15) ?
    C7 C6 H6 . . 120.5 ?
    C6 C7 H7 . . 119.7 ?
    C8 C7 C6 . . 120.68(15) ?
    C8 C7 H7 . . 119.7 ?
    C7 C8 H8 . . 119.9 ?
    C7 C8 C9 . . 120.24(16) ?
    C9 C8 H8 . . 119.9 ?
    C8 C9 H9 . . 120.3 ?
    C10 C9 C8 . . 119.44(15) ?
    C10 C9 H9 . . 120.3 ?
    C5 C10 C11 . . 113.80(13) ?
    C9 C10 C5 . . 120.08(13) ?
    C9 C10 C11 . . 126.06(13) ?
    C2 C11 H11 . . 113.2 ?
    C10 C11 C2 . . 106.38(11) ?
    C10 C11 H11 . . 113.2 ?
    C10 C11 C12 . . 104.63(11) ?
    C12 C11 C2 . . 105.47(11) ?
    C12 C11 H11 . . 113.2 ?
    C13 C12 C11 . . 126.24(14) ?
    C13 C12 C17 . . 120.79(14) ?
    C17 C12 C11 . . 112.96(12) ?
    C12 C13 H13 . . 120.6 ?
    C12 C13 C14 . . 118.84(17) ?
    C14 C13 H13 . . 120.6 ?
    C13 C14 H14 . . 119.9 ?
    C15 C14 C13 . . 120.23(16) ?
    C15 C14 H14 . . 119.9 ?
    C14 C15 H15 . . 119.4 ?
    C14 C15 C16 . . 121.11(16) ?
    C16 C15 H15 . . 119.4 ?
    C15 C16 H16 . . 120.5 ?
    C17 C16 C15 . . 118.91(17) ?
    C17 C16 H16 . . 120.5 ?
    C12 C17 C4 . . 113.40(12) ?
    C16 C17 C4 . . 126.49(15) ?
    C16 C17 C12 . . 120.10(14) ?
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
    O1 C1 C2 C3 . . . . -179.72(12) ?
    O1 C1 C2 C11 . . . . 0.6(2) ?
    C1 C2 C3 C1 . . . 3_656 0.9(2) ?
    C1 C2 C3 C4 . . . . -178.88(12) ?
    C1 C2 C11 C10 . . . . -126.00(14) ?
    C1 C2 C11 C12 . . . . 123.23(14) ?
    C1 C3 C4 C5 3_656 . . . 124.20(14) ?
    C1 C3 C4 C17 3_656 . . . -124.87(14) ?
    C2 C3 C4 C5 . . . . -55.99(15) ?
    C2 C3 C4 C17 . . . . 54.95(15) ?
    C2 C11 C12 C13 . . . . -125.00(15) ?
    C2 C11 C12 C17 . . . . 55.92(15) ?
    C2S N1S C1S O1S . . . . 0.1(3) ?
    C3 C1 C2 C3 3_656 . . . -0.9(2) ?
    C3 C1 C2 C11 3_656 . . . 179.41(12) ?
    C3 C2 C11 C10 . . . . 54.29(15) ?
    C3 C2 C11 C12 . . . . -56.48(14) ?
    C3 C4 C5 C6 . . . . -126.94(15) ?
    C3 C4 C5 C10 . . . . 55.23(15) ?
    C3 C4 C17 C12 . . . . -55.49(15) ?
    C3 C4 C17 C16 . . . . 125.76(15) ?
    C3S N1S C1S O1S . . . . -179.44(19) ?
    C4 C5 C6 C7 . . . . -177.19(14) ?
    C4 C5 C10 C9 . . . . 177.50(12) ?
    C4 C5 C10 C11 . . . . 0.03(16) ?
    C5 C4 C17 C12 . . . . 56.50(15) ?
    C5 C4 C17 C16 . . . . -122.25(16) ?
    C5 C6 C7 C8 . . . . -0.1(3) ?
    C5 C10 C11 C2 . . . . -55.02(15) ?
    C5 C10 C11 C12 . . . . 56.33(15) ?
    C6 C5 C10 C9 . . . . -0.5(2) ?
    C6 C5 C10 C11 . . . . -177.95(13) ?
    C6 C7 C8 C9 . . . . -0.4(3) ?
    C7 C8 C9 C10 . . . . 0.4(3) ?
    C8 C9 C10 C5 . . . . 0.0(2) ?
    C8 C9 C10 C11 . . . . 177.18(14) ?
    C9 C10 C11 C2 . . . . 127.69(14) ?
    C9 C10 C11 C12 . . . . -120.96(15) ?
    C10 C5 C6 C7 . . . . 0.5(2) ?
    C10 C11 C12 C13 . . . . 122.99(15) ?
    C10 C11 C12 C17 . . . . -56.08(15) ?
    C11 C2 C3 C1 . . . 3_656 -179.33(12) ?
    C11 C2 C3 C4 . . . . 0.85(16) ?
    C11 C12 C13 C14 . . . . -177.77(14) ?
    C11 C12 C17 C4 . . . . 0.02(17) ?
    C11 C12 C17 C16 . . . . 178.85(13) ?
    C12 C13 C14 C15 . . . . -1.1(3) ?
    C13 C12 C17 C4 . . . . -179.11(13) ?
    C13 C12 C17 C16 . . . . -0.3(2) ?
    C13 C14 C15 C16 . . . . 0.0(3) ?
    C14 C15 C16 C17 . . . . 0.9(3) ?
    C15 C16 C17 C4 . . . . 177.86(15) ?
    C15 C16 C17 C12 . . . . -0.8(2) ?
    C17 C4 C5 C6 . . . . 121.59(15) ?
    C17 C4 C5 C10 . . . . -56.24(14) ?
    C17 C12 C13 C14 . . . . 1.2(2) ?
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
    O1 H1 O1S . 0.84 1.86 2.6818(16) 164.3
    C6 H6 O1 1_655 0.95 2.70 3.4912(19) 140.9
    C11 H11 O1S . 1.00 2.42 3.2771(18) 143.3
