##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# 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 journal #
# article from which it was obtained. #
# #
##############################################################################
data_global
_audit_creation_method 'form.cif (version 2.0)'
_journal_data_validation_number ?
_journal_date_recd_electronic 2012-06-29
_journal_date_accepted 2012-07-14
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2012
_journal_volume 68
_journal_issue 8
_journal_page_first o2500
_journal_page_last o2500
_journal_paper_category QO
_journal_paper_doi 10.1107/S160053681203214X
_journal_coeditor_code SU2471
_publ_contact_author_name 'Prof. Tahir, Muhammad Nawaz '
_publ_contact_author_address
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
_publ_contact_author_email 'dmntahir_uos@yahoo.com, zsrkk@yahoo.com'
_publ_contact_author_fax ?
_publ_contact_author_phone ?
_publ_section_title
;\
2-[(Z)-(3-{[(Z)-2-Hydroxy-3,5-diiodobenzylidene]amino}\
propylimino)methyl]-4,6-diiodophenol
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Kargar, Hadi' .
;
Department of Chemistry,
Payame Noor University,
PO Box 19395-3697 Tehran,
I. R. of Iran
;
'Kia, Reza'
;
Present address:
Structural Dynamics of (Bio)Chemical Systems,
Max Planck Institute for Biophysical Chemistry,
Am Fassberg 11,
37077 G\"ottingen,
Germany.
;
;
Department of Chemistry,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
;
'Adabi Ardakani, Amir' .
;
Ardakan Branch,
Islamic Azad University, Ardakan, Iran
;
'Tahir, Muhammad Nawaz' .
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
2-[(Z)-(3-{[(Z)-2-Hydroxy-3,5-
diiodobenzylidene]amino}propylimino)methyl]-4,6-diiodophenol
;
_chemical_name_common
;
;
_chemical_formula_moiety 'C17 H14 I4 N2 O2'
_chemical_formula_sum 'C17 H14 I4 N2 O2'
_chemical_formula_iupac 'C17 H14 I4 N2 O2'
_chemical_formula_weight 785.90
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_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 4.5578(3)
_cell_length_b 16.5095(11)
_cell_length_c 27.2417(18)
_cell_angle_alpha 90.00
_cell_angle_beta 91.736(4)
_cell_angle_gamma 90.00
_cell_volume 2048.9(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 2453
_cell_measurement_theta_min 2.45
_cell_measurement_theta_max 27.50
_cell_measurement_temperature 291(2)
_exptl_crystal_description needle
_exptl_crystal_colour 'light-yellow'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.14
_exptl_crystal_density_diffrn 2.548
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1432
_exptl_absorpt_coefficient_mu 6.097
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min 0.2621
_exptl_absorpt_correction_T_max 0.4824
_exptl_special_details ?
_diffrn_ambient_temperature 291(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 16049
_diffrn_reflns_av_R_equivalents 0.0471
_diffrn_reflns_av_sigmaI/netI 0.0588
_diffrn_reflns_theta_min 1.44
_diffrn_reflns_theta_max 27.09
_diffrn_reflns_theta_full 27.09
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_limit_l_max 34
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total 4458
_reflns_number_gt 2832
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0779
_refine_ls_R_factor_gt 0.0345
_refine_ls_wR_factor_gt 0.0499
_refine_ls_wR_factor_ref 0.0592
_refine_ls_goodness_of_fit_ref 0.975
_refine_ls_restrained_S_all 0.975
_refine_ls_number_reflns 4458
_refine_ls_number_parameters 226
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.613
_refine_diff_density_min -0.715
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
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'
'I' 'I' -0.4742 1.8119
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'APEX2 (Bruker, 2005)'
_computing_cell_refinement 'SAINT (Bruker, 2005)'
_computing_data_reduction 'SAINT (Bruker, 2005)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 -0.84612(9) 1.18172(2) 0.147565(15) 0.05342(13) Uani d . 1 1 . .
I I2 -0.80900(9) 0.88529(2) 0.274765(14) 0.05293(13) Uani d . 1 1 . .
I I3 0.66705(10) 0.36716(2) 0.091322(16) 0.06029(14) Uani d . 1 1 . .
I I4 0.86332(9) 0.67131(2) 0.208721(14) 0.05504(13) Uani d . 1 1 . .
O O1 -0.4461(7) 1.0651(2) 0.08517(12) 0.0406(9) Uani d . 1 1 . .
H H1 -0.3177 1.0345 0.0688 0.061 Uiso d R 1 1 . .
O O2 0.4376(7) 0.7341(2) 0.12415(12) 0.0446(9) Uani d . 1 1 . .
H H2 0.2946 0.7497 0.1030 0.067 Uiso d R 1 1 . .
N N1 -0.1123(8) 0.9443(2) 0.06648(15) 0.0350(10) Uani d . 1 1 . .
N N2 0.0681(9) 0.7303(3) 0.05131(15) 0.0395(11) Uani d . 1 1 . .
C C1 -0.5088(10) 1.0271(3) 0.12709(18) 0.0303(12) Uani d . 1 1 . .
C C2 -0.6977(10) 1.0640(3) 0.16025(19) 0.0322(12) Uani d . 1 1 . .
C C3 -0.7811(11) 1.0236(3) 0.20139(19) 0.0377(13) Uani d . 1 1 . .
H H3 -0.9105 1.0480 0.2226 0.045 Uiso calc R 1 1 . .
C C4 -0.6736(11) 0.9465(3) 0.21164(17) 0.0341(13) Uani d . 1 1 . .
C C5 -0.4784(10) 0.9102(3) 0.18129(18) 0.0329(12) Uani d . 1 1 . .
H H5 -0.4028 0.8593 0.1890 0.040 Uiso calc R 1 1 . .
C C6 -0.3933(10) 0.9501(3) 0.13875(18) 0.0294(12) Uani d . 1 1 . .
C C7 -0.1787(10) 0.9141(3) 0.10729(18) 0.0342(13) Uani d . 1 1 . .
H H7 -0.0857 0.8666 0.1175 0.041 Uiso calc R 1 1 . .
C C8 0.1172(11) 0.9065(3) 0.03753(18) 0.0378(13) Uani d . 1 1 . .
H H8A 0.2494 0.8767 0.0594 0.045 Uiso calc R 1 1 . .
H H8B 0.2299 0.9487 0.0220 0.045 Uiso calc R 1 1 . .
C C9 -0.0043(11) 0.8493(3) -0.00185(18) 0.0391(14) Uani d . 1 1 . .
H H9A 0.1530 0.8340 -0.0232 0.047 Uiso calc R 1 1 . .
H H9B -0.1519 0.8776 -0.0217 0.047 Uiso calc R 1 1 . .
C C10 -0.1411(11) 0.7724(3) 0.01916(18) 0.0415(14) Uani d . 1 1 . .
H H10A -0.3131 0.7867 0.0374 0.050 Uiso calc R 1 1 . .
H H10B -0.2030 0.7368 -0.0075 0.050 Uiso calc R 1 1 . .
C C11 0.1244(10) 0.6563(3) 0.04552(19) 0.0375(13) Uani d . 1 1 . .
H H11 0.0295 0.6283 0.0200 0.045 Uiso calc R 1 1 . .
C C12 0.3351(10) 0.6128(3) 0.07772(19) 0.0351(13) Uani d . 1 1 . .
C C13 0.3936(11) 0.5311(3) 0.07004(19) 0.0407(14) Uani d . 1 1 . .
H H13 0.3015 0.5036 0.0441 0.049 Uiso calc R 1 1 . .
C C14 0.5879(11) 0.4914(3) 0.1010(2) 0.0387(13) Uani d . 1 1 . .
C C15 0.7236(11) 0.5313(3) 0.14057(19) 0.0381(13) Uani d . 1 1 . .
H H15 0.8510 0.5032 0.1618 0.046 Uiso calc R 1 1 . .
C C16 0.6701(11) 0.6115(3) 0.14830(18) 0.0352(13) Uani d . 1 1 . .
C C17 0.4795(11) 0.6551(3) 0.11703(19) 0.0347(13) Uani d . 1 1 . .
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
I1 0.0713(3) 0.0303(2) 0.0585(3) 0.0101(2) -0.0011(2) -0.0040(2)
I2 0.0675(3) 0.0569(3) 0.0348(2) -0.0083(2) 0.00783(19) 0.0078(2)
I3 0.0820(3) 0.0365(2) 0.0627(3) 0.0121(2) 0.0063(2) -0.0041(2)
I4 0.0633(3) 0.0545(3) 0.0467(2) -0.0014(2) -0.0092(2) -0.0021(2)
O1 0.051(2) 0.033(2) 0.038(2) 0.0030(17) 0.0072(18) 0.0107(18)
O2 0.057(2) 0.031(2) 0.046(2) 0.0008(18) -0.0050(19) 0.0028(19)
N1 0.034(3) 0.037(3) 0.034(3) -0.001(2) 0.004(2) 0.003(2)
N2 0.042(3) 0.038(3) 0.039(3) 0.001(2) 0.001(2) 0.002(2)
C1 0.034(3) 0.023(3) 0.033(3) -0.010(2) -0.004(3) 0.001(3)
C2 0.036(3) 0.019(3) 0.042(3) 0.001(2) -0.003(3) -0.004(3)
C3 0.044(3) 0.032(3) 0.038(3) -0.001(3) 0.006(3) -0.010(3)
C4 0.041(3) 0.033(3) 0.028(3) -0.006(3) 0.001(3) -0.002(3)
C5 0.038(3) 0.031(3) 0.029(3) 0.001(2) -0.008(3) 0.002(3)
C6 0.032(3) 0.023(3) 0.032(3) -0.001(2) -0.007(2) -0.002(2)
C7 0.035(3) 0.031(3) 0.037(3) 0.005(2) -0.004(3) -0.001(3)
C8 0.037(3) 0.042(3) 0.035(3) 0.002(3) 0.007(3) 0.002(3)
C9 0.041(3) 0.046(4) 0.031(3) 0.011(3) 0.001(3) 0.001(3)
C10 0.038(3) 0.046(4) 0.039(3) 0.004(3) -0.007(3) -0.005(3)
C11 0.034(3) 0.044(4) 0.035(3) -0.001(3) 0.004(3) 0.000(3)
C12 0.033(3) 0.036(3) 0.037(3) -0.001(3) 0.007(3) 0.007(3)
C13 0.046(4) 0.039(3) 0.038(3) -0.002(3) 0.010(3) -0.005(3)
C14 0.041(3) 0.026(3) 0.049(4) 0.004(2) 0.011(3) -0.003(3)
C15 0.043(3) 0.037(3) 0.035(3) 0.004(3) 0.005(3) 0.003(3)
C16 0.038(3) 0.031(3) 0.037(3) -0.002(3) 0.003(3) 0.006(3)
C17 0.039(3) 0.030(3) 0.035(3) -0.004(3) 0.014(3) 0.000(3)
_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
I1 C2 . 2.083(5) ?
I2 C4 . 2.103(5) ?
I3 C14 . 2.100(5) ?
I4 C16 . 2.091(5) ?
O1 C1 . 1.341(5) ?
O1 H1 . 0.9004 ?
O2 C17 . 1.334(5) ?
O2 H2 . 0.8944 ?
N1 C7 . 1.264(6) ?
N1 C8 . 1.468(6) ?
N2 C11 . 1.260(6) ?
N2 C10 . 1.452(6) ?
C1 C2 . 1.405(6) ?
C1 C6 . 1.409(6) ?
C2 C3 . 1.367(6) ?
C3 C4 . 1.390(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.370(6) ?
C5 C6 . 1.397(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.447(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.521(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.533(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.468(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.392(6) ?
C12 C17 . 1.422(7) ?
C13 C14 . 1.372(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.392(7) ?
C15 C16 . 1.364(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.397(7) ?
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 . . 108.6 ?
C17 O2 H2 . . 107.0 ?
C7 N1 C8 . . 119.9(4) ?
C11 N2 C10 . . 121.4(4) ?
O1 C1 C2 . . 119.7(4) ?
O1 C1 C6 . . 121.7(5) ?
C2 C1 C6 . . 118.5(5) ?
C3 C2 C1 . . 120.4(4) ?
C3 C2 I1 . . 119.6(4) ?
C1 C2 I1 . . 120.0(4) ?
C2 C3 C4 . . 120.4(5) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.7(5) ?
C5 C4 I2 . . 119.7(4) ?
C3 C4 I2 . . 119.6(4) ?
C4 C5 C6 . . 119.8(5) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C5 C6 C1 . . 120.0(5) ?
C5 C6 C7 . . 120.5(4) ?
C1 C6 C7 . . 119.4(5) ?
N1 C7 C6 . . 122.9(5) ?
N1 C7 H7 . . 118.6 ?
C6 C7 H7 . . 118.6 ?
N1 C8 C9 . . 113.1(4) ?
N1 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N1 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C8 C9 C10 . . 113.3(4) ?
C8 C9 H9A . . 108.9 ?
C10 C9 H9A . . 108.9 ?
C8 C9 H9B . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.7 ?
N2 C10 C9 . . 110.7(4) ?
N2 C10 H10A . . 109.5 ?
C9 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N2 C11 C12 . . 122.1(5) ?
N2 C11 H11 . . 118.9 ?
C12 C11 H11 . . 118.9 ?
C13 C12 C17 . . 120.1(5) ?
C13 C12 C11 . . 120.6(5) ?
C17 C12 C11 . . 119.3(5) ?
C14 C13 C12 . . 119.6(5) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.9(5) ?
C13 C14 I3 . . 120.0(4) ?
C15 C14 I3 . . 119.1(4) ?
C16 C15 C14 . . 120.1(5) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C17 . . 121.1(5) ?
C15 C16 I4 . . 120.5(4) ?
C17 C16 I4 . . 118.4(4) ?
O2 C17 C16 . . 120.3(5) ?
O2 C17 C12 . . 121.6(5) ?
C16 C17 C12 . . 118.1(5) ?
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 . . . . 175.1(4) ?
C6 C1 C2 C3 . . . . -3.9(7) ?
O1 C1 C2 I1 . . . . -6.0(6) ?
C6 C1 C2 I1 . . . . 174.9(3) ?
C1 C2 C3 C4 . . . . 1.8(7) ?
I1 C2 C3 C4 . . . . -177.0(4) ?
C2 C3 C4 C5 . . . . 1.2(7) ?
C2 C3 C4 I2 . . . . -179.4(3) ?
C3 C4 C5 C6 . . . . -2.0(7) ?
I2 C4 C5 C6 . . . . 178.6(3) ?
C4 C5 C6 C1 . . . . -0.2(7) ?
C4 C5 C6 C7 . . . . 177.6(4) ?
O1 C1 C6 C5 . . . . -175.9(4) ?
C2 C1 C6 C5 . . . . 3.1(7) ?
O1 C1 C6 C7 . . . . 6.3(7) ?
C2 C1 C6 C7 . . . . -174.7(4) ?
C8 N1 C7 C6 . . . . 177.2(4) ?
C5 C6 C7 N1 . . . . 174.0(4) ?
C1 C6 C7 N1 . . . . -8.2(7) ?
C7 N1 C8 C9 . . . . 96.3(5) ?
N1 C8 C9 C10 . . . . -68.6(5) ?
C11 N2 C10 C9 . . . . -127.5(5) ?
C8 C9 C10 N2 . . . . -55.5(6) ?
C10 N2 C11 C12 . . . . -179.9(4) ?
N2 C11 C12 C13 . . . . -179.5(5) ?
N2 C11 C12 C17 . . . . 0.5(8) ?
C17 C12 C13 C14 . . . . 0.9(8) ?
C11 C12 C13 C14 . . . . -179.0(5) ?
C12 C13 C14 C15 . . . . 1.1(8) ?
C12 C13 C14 I3 . . . . 177.9(4) ?
C13 C14 C15 C16 . . . . -1.6(8) ?
I3 C14 C15 C16 . . . . -178.4(4) ?
C14 C15 C16 C17 . . . . 0.0(8) ?
C14 C15 C16 I4 . . . . 178.2(4) ?
C15 C16 C17 O2 . . . . -177.7(5) ?
I4 C16 C17 O2 . . . . 4.1(6) ?
C15 C16 C17 C12 . . . . 2.0(7) ?
I4 C16 C17 C12 . . . . -176.3(3) ?
C13 C12 C17 O2 . . . . 177.2(5) ?
C11 C12 C17 O2 . . . . -2.9(7) ?
C13 C12 C17 C16 . . . . -2.5(7) ?
C11 C12 C17 C16 . . . . 177.5(4) ?
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
_geom_hbond_publ_flag
O1 H1 N1 . 0.90 1.76 2.569(5) 148 y
O2 H2 N2 . 0.89 1.75 2.564(5) 150 y