##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-09-15
_journal_date_accepted     2006-10-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     11
_journal_page_first     o5020
_journal_page_last     o5021
_journal_paper_category     EO
_journal_coeditor_code     BX2031
_publ_contact_author_name     'saqib ali'
_publ_contact_author_address
;
Department of Chemistry, Quaid-i-Azam university,
Islamabad,Pakistan.
;
_publ_contact_author_email     drsa54@yahoo.com
_publ_contact_author_phone     ?
_publ_section_title
;
(E)-3-(6-nitrobenzo[d][1,3]dioxol-5-yl)-2-phenylacrylic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Hussain, Mukhtiar'
;
Department of Chemistry
Quaid-i-Azam University
Islamabad
Pakistan
;
    'Hanif, Mohammad'
;
Department of Chemistry
Quaid-i-Azam University
Islamabad
Pakistan
;
    'Ali, Saqib'
;
Department of Chemistry
Quaid-i-Azam University
Islamabad
Pakistan
;
    'Altaf, Muhammad'
;
Institute of Microtechnology
University of Neuchâtel
Rue Emile-Argand 11
CH-2009 Neuchâtel
Switzerland
;
    'Stoeckli-Evans, Helen'
;
Institute of Microtechnology
University of Neuchâtel
Rue Emile-Argand 11
CH-2009 Neuchâtel
Switzerland
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H11 N O6'
_chemical_formula_sum     'C16 H11 N O6'
_chemical_formula_weight     313.26
_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_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2+y,1/2-z
    3 -x,-y,-z
    4 1/2+x,1/2-y,1/2+z
_cell_length_a     8.8747(6)
_cell_length_b     15.4381(13)
_cell_length_c     10.8315(7)
_cell_angle_alpha     90.00
_cell_angle_beta     109.529(5)
_cell_angle_gamma     90.00
_cell_volume     1398.64(18)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     11122
_cell_measurement_theta_min     1.99
_cell_measurement_theta_max     29.52
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     1.488
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     648
_exptl_absorpt_coefficient_mu     0.116
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     173(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     'STOE IPDS-2'
_diffrn_measurement_method     'ω & φ scans'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     11303
_diffrn_reflns_av_R_equivalents     0.0297
_diffrn_reflns_av_sigmaI/netI     0.0245
_diffrn_reflns_theta_min     2.39
_diffrn_reflns_theta_max     29.19
_diffrn_reflns_theta_full     29.19
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     3714
_reflns_number_gt     3019
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0538
_refine_ls_R_factor_gt     0.0413
_refine_ls_wR_factor_gt     0.1057
_refine_ls_wR_factor_ref     0.1118
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_restrained_S_all     1.028
_refine_ls_number_reflns     3714
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0570P)²+0.3100P] 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     <0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.312
_refine_diff_density_min     -0.214
_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'
_computing_data_collection     'X-Area (Stoe & Cie, 2005)'
_computing_cell_refinement     'X-Area (Stoe & Cie, 2005)'
_computing_data_reduction     'XRED32 (Stoe & Cie, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON  (Spek, 2003)'
_computing_publication_material     'SHELXL97'
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    O O1 0.31588(13) 0.47351(7) 0.73562(11) 0.0480(3) Uani . . 1.000
    O O2 0.35207(12) 0.33506(6) 0.73484(10) 0.0427(3) Uani . . 1.000
    O O3 0.97768(13) 0.47056(7) 1.15601(12) 0.0503(4) Uani . . 1.000
    O O4 0.83611(16) 0.58879(7) 1.04460(12) 0.0546(4) Uani . . 1.000
    O O5 0.45495(11) 0.10331(6) 0.97796(11) 0.0400(3) Uani . . 1.000
    O O6 0.65627(11) 0.03382(5) 0.94141(10) 0.0347(3) Uani . . 1.000
    N N1 0.39740(13) 0.40832(7) 0.77520(11) 0.0332(3) Uani . . 1.000
    C C1 0.63546(14) 0.34706(7) 0.94186(12) 0.0261(3) Uani . . 1.000
    C C2 0.78489(15) 0.36028(8) 1.04008(13) 0.0316(3) Uani . . 1.000
    C C3 0.83898(16) 0.44361(9) 1.06524(14) 0.0359(4) Uani . . 1.000
    C C4 0.75419(18) 0.51397(8) 0.99691(14) 0.0378(4) Uani . . 1.000
    C C5 0.61165(18) 0.50454(8) 0.89915(14) 0.0364(4) Uani . . 1.000
    C C6 0.55371(15) 0.41921(7) 0.87450(12) 0.0285(3) Uani . . 1.000
    C C7 0.9668(2) 0.56348(10) 1.15806(17) 0.0507(5) Uani . . 1.000
    C C8 0.56910(14) 0.25852(7) 0.93176(12) 0.0264(3) Uani . . 1.000
    C C9 0.64469(13) 0.18610(7) 0.91706(12) 0.0252(3) Uani . . 1.000
    C C10 0.78835(14) 0.18626(7) 0.87578(12) 0.0281(3) Uani . . 1.000
    C C11 0.92924(16) 0.14410(10) 0.94660(15) 0.0407(4) Uani . . 1.000
    C C12 1.06315(18) 0.15095(12) 0.9077(2) 0.0564(6) Uani . . 1.000
    C C13 1.0568(2) 0.19803(11) 0.7981(2) 0.0601(6) Uani . . 1.000
    C C14 0.9166(2) 0.23751(9) 0.72511(19) 0.0533(6) Uani . . 1.000
    C C15 0.78200(18) 0.23191(8) 0.76348(15) 0.0379(4) Uani . . 1.000
    C C16 0.57775(14) 0.10303(7) 0.94604(12) 0.0276(3) Uani . . 1.000
    H H2 0.84590 0.31290 1.08720 0.0380 Uiso calc R 1.000
    H H5 0.55480 0.55250 0.85060 0.0440 Uiso calc R 1.000
    H H6 0.61470 -0.00860 0.96650 0.0520 Uiso calc R 1.000
    H H7A 0.94770 0.58280 1.23870 0.0610 Uiso calc R 1.000
    H H7B 1.06750 0.59000 1.15600 0.0610 Uiso calc R 1.000
    H H8A 0.46440 0.25240 0.93600 0.0320 Uiso calc R 1.000
    H H11A 0.93410 0.11070 1.02150 0.0490 Uiso calc R 1.000
    H H12A 1.15980 0.12290 0.95710 0.0680 Uiso calc R 1.000
    H H13A 1.14930 0.20320 0.77300 0.0720 Uiso calc R 1.000
    H H14A 0.91140 0.26870 0.64820 0.0640 Uiso calc R 1.000
    H H15A 0.68540 0.25940 0.71270 0.0450 Uiso calc R 1.000
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 N1 . . 1.2299(16) no
    O2 N1 . . 1.2307(14) no
    O3 C3 . . 1.3586(19) no
    O3 C7 . . 1.4384(19) no
    O4 C4 . . 1.3706(18) no
    O4 C7 . . 1.434(2) no
    O5 C16 . . 1.2487(17) no
    O6 C16 . . 1.2857(14) no
    O6 H6 . . 0.8400 no
    N1 C6 . . 1.4532(18) no
    C1 C2 . . 1.4103(19) no
    C1 C8 . . 1.4779(16) no
    C1 C6 . . 1.3948(16) no
    C2 C3 . . 1.3683(19) no
    C3 C4 . . 1.386(2) no
    C4 C5 . . 1.359(2) no
    C5 C6 . . 1.4069(17) no
    C8 C9 . . 1.3404(16) no
    C9 C10 . . 1.4854(18) no
    C9 C16 . . 1.4902(16) no
    C10 C15 . . 1.3905(19) no
    C10 C11 . . 1.391(2) no
    C11 C12 . . 1.391(2) no
    C12 C13 . . 1.377(3) no
    C13 C14 . . 1.374(3) no
    C14 C15 . . 1.393(3) no
    C2 H2 . . 0.9500 no
    C5 H5 . . 0.9500 no
    C7 H7A . . 0.9900 no
    C7 H7B . . 0.9900 no
    C8 H8A . . 0.9500 no
    C11 H11A . . 0.9500 no
    C12 H12A . . 0.9500 no
    C13 H13A . . 0.9500 no
    C14 H14A . . 0.9500 no
    C15 H15A . . 0.9500 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 C7 3.143(2) . 3_667 no
    O1 C3 3.1876(19) . 3_667 no
    O1 C4 3.1657(19) . 3_667 no
    O1 C16 3.3569(17) . 4_454 no
    O1 O6 3.0260(15) . 4_454 no
    O2 C9 3.3326(16) . 4_454 no
    O2 C16 3.3962(16) . 4_454 no
    O2 C8 2.6285(16) . . no
    O3 O6 2.9660(16) . 4_555 no
    O3 O4 2.3136(17) . . no
    O3 C16 3.1754(17) . 4_555 no
    O3 C4 3.331(2) . 3_767 no
    O4 O3 2.3136(17) . . no
    O5 C12 3.383(2) . 1_455 no
    O5 O6 2.6067(13) . 3_657 no
    O5 C16 3.3270(15) . 3_657 no
    O6 C7 3.325(2) . 4_454 no
    O6 C11 2.9461(18) . . no
    O6 O1 3.0260(15) . 4_555 no
    O6 O3 2.9660(16) . 4_454 no
    O6 O5 2.6067(13) . 3_657 no
    O1 H5 2.4000 . . no
    O1 H6 2.9200 . 4_454 no
    O1 H7A 2.6000 . 3_667 no
    O2 H2 2.7800 . 4_454 no
    O2 H8A 2.4300 . . no
    O2 H11A 2.7700 . 4_454 no
    O2 H13A 2.8400 . 1_455 no
    O5 H14A 2.8200 . 4_455 no
    O5 H12A 2.5700 . 1_455 no
    O5 H7A 2.9100 . 2_647 no
    O5 H8A 2.3500 . . no
    O5 H6 1.7700 . 3_657 no
    O6 H11A 2.6100 . . no
    N1 C4 3.4003(19) . 3_667 no
    N1 H8A 2.9100 . . no
    N1 H11A 2.8900 . 4_454 no
    C1 C15 3.204(2) . . no
    C2 C10 3.2283(17) . . no
    C2 C15 3.585(2) . . no
    C3 O1 3.1875(19) . 3_667 no
    C3 C7 3.409(2) . 3_767 no
    C4 O1 3.1657(19) . 3_667 no
    C4 N1 3.4003(19) . 3_667 no
    C4 O3 3.331(2) . 3_767 no
    C5 C6 3.458(2) . 3_667 no
    C5 C5 3.408(2) . 3_667 no
    C6 C5 3.458(2) . 3_667 no
    C7 C3 3.409(2) . 3_767 no
    C7 C14 3.352(2) . 3_767 no
    C7 O6 3.325(2) . 4_555 no
    C7 O1 3.143(2) . 3_667 no
    C8 O2 2.6285(16) . . no
    C9 O2 3.3326(16) . 4_555 no
    C10 C2 3.2283(17) . . no
    C11 O6 2.9461(18) . . no
    C12 O5 3.383(2) . 1_655 no
    C14 C7 3.352(2) . 3_767 no
    C15 C2 3.585(2) . . no
    C15 C1 3.204(2) . . no
    C16 O1 3.3569(17) . 4_555 no
    C16 O3 3.1754(17) . 4_454 no
    C16 O5 3.3270(15) . 3_657 no
    C16 O2 3.3962(16) . 4_555 no
    C1 H15A 2.9900 . . no
    C2 H7B 2.9500 . 3_767 no
    C3 H7B 2.8300 . 3_767 no
    C4 H7B 3.0900 . 3_767 no
    C8 H15A 2.8900 . . no
    C9 H2 2.8700 . . no
    C10 H2 2.9200 . . no
    C12 H5 3.0500 . 2_646 no
    C13 H5 2.7500 . 2_646 no
    C14 H5 3.0100 . 2_646 no
    C14 H7B 2.9400 . 3_767 no
    C14 H7A 3.0000 . 3_767 no
    C15 H7B 3.0500 . 3_767 no
    C16 H11A 2.9900 . . no
    C16 H6 2.6500 . 3_657 no
    H2 C9 2.8700 . . no
    H2 C10 2.9200 . . no
    H2 O2 2.7800 . 4_555 no
    H5 O1 2.4000 . . no
    H5 C12 3.0500 . 2_656 no
    H5 C13 2.7500 . 2_656 no
    H5 C14 3.0100 . 2_656 no
    H6 O5 1.7700 . 3_657 no
    H6 C16 2.6500 . 3_657 no
    H6 H6 2.3900 . 3_657 no
    H6 H12A 2.5900 . 3_757 no
    H6 O1 2.9200 . 4_555 no
    H7A O5 2.9100 . 2_657 no
    H7A O1 2.6000 . 3_667 no
    H7A C14 3.0000 . 3_767 no
    H7B C2 2.9500 . 3_767 no
    H7B C3 2.8300 . 3_767 no
    H7B C4 3.0900 . 3_767 no
    H7B C14 2.9400 . 3_767 no
    H7B C15 3.0500 . 3_767 no
    H8A O2 2.4300 . . no
    H8A O5 2.3500 . . no
    H8A N1 2.9100 . . no
    H8A H14A 2.5200 . 4_455 no
    H11A O6 2.6100 . . no
    H11A C16 2.9900 . . no
    H11A O2 2.7700 . 4_555 no
    H11A N1 2.8900 . 4_555 no
    H12A O5 2.5700 . 1_655 no
    H12A H6 2.5900 . 3_757 no
    H13A O2 2.8400 . 1_655 no
    H14A O5 2.8200 . 4_554 no
    H14A H8A 2.5200 . 4_554 no
    H15A C1 2.9900 . . no
    H15A C8 2.8900 . . no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C3 O3 C7 . . . 105.51(12) no
    C4 O4 C7 . . . 105.58(11) no
    C16 O6 H6 . . . 109.00 no
    O1 N1 O2 . . . 122.95(12) no
    O1 N1 C6 . . . 117.91(11) no
    O2 N1 C6 . . . 119.15(11) no
    C2 C1 C8 . . . 116.15(10) no
    C6 C1 C8 . . . 125.11(12) no
    C2 C1 C6 . . . 118.20(11) no
    C1 C2 C3 . . . 117.72(12) no
    O3 C3 C2 . . . 127.21(13) no
    C2 C3 C4 . . . 122.60(14) no
    O3 C3 C4 . . . 110.20(12) no
    O4 C4 C3 . . . 109.53(13) no
    C3 C4 C5 . . . 121.99(12) no
    O4 C4 C5 . . . 128.48(12) no
    C4 C5 C6 . . . 115.73(12) no
    N1 C6 C1 . . . 119.71(10) no
    C1 C6 C5 . . . 123.73(12) no
    N1 C6 C5 . . . 116.53(11) no
    O3 C7 O4 . . . 107.33(13) no
    C1 C8 C9 . . . 125.27(12) no
    C8 C9 C16 . . . 116.24(11) no
    C10 C9 C16 . . . 120.50(10) no
    C8 C9 C10 . . . 123.25(11) no
    C9 C10 C11 . . . 122.48(11) no
    C11 C10 C15 . . . 119.06(13) no
    C9 C10 C15 . . . 118.44(12) no
    C10 C11 C12 . . . 119.92(15) no
    C11 C12 C13 . . . 120.55(17) no
    C12 C13 C14 . . . 119.90(18) no
    C13 C14 C15 . . . 120.20(16) no
    C10 C15 C14 . . . 120.30(14) no
    O5 C16 C9 . . . 120.11(10) no
    O6 C16 C9 . . . 116.59(11) no
    O5 C16 O6 . . . 123.25(11) no
    C1 C2 H2 . . . 121.00 no
    C3 C2 H2 . . . 121.00 no
    C4 C5 H5 . . . 122.00 no
    C6 C5 H5 . . . 122.00 no
    O3 C7 H7A . . . 110.00 no
    O3 C7 H7B . . . 110.00 no
    O4 C7 H7A . . . 110.00 no
    O4 C7 H7B . . . 110.00 no
    H7A C7 H7B . . . 109.00 no
    C1 C8 H8A . . . 117.00 no
    C9 C8 H8A . . . 117.00 no
    C10 C11 H11A . . . 120.00 no
    C12 C11 H11A . . . 120.00 no
    C11 C12 H12A . . . 120.00 no
    C13 C12 H12A . . . 120.00 no
    C12 C13 H13A . . . 120.00 no
    C14 C13 H13A . . . 120.00 no
    C13 C14 H14A . . . 120.00 no
    C15 C14 H14A . . . 120.00 no
    C10 C15 H15A . . . 120.00 no
    C14 C15 H15A . . . 120.00 no
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
    C7 O3 C3 C2 . . . . -171.08(15) no
    C7 O3 C3 C4 . . . . 9.19(17) no
    C3 O3 C7 O4 . . . . -13.58(17) no
    C7 O4 C4 C3 . . . . -7.40(18) no
    C7 O4 C4 C5 . . . . 172.23(17) no
    C4 O4 C7 O3 . . . . 12.88(17) no
    O1 N1 C6 C5 . . . . -11.76(18) no
    O1 N1 C6 C1 . . . . 166.50(12) no
    O2 N1 C6 C1 . . . . -13.24(19) no
    O2 N1 C6 C5 . . . . 168.50(13) no
    C8 C1 C6 N1 . . . . -7.1(2) no
    C6 C1 C2 C3 . . . . 1.40(19) no
    C8 C1 C2 C3 . . . . -170.59(12) no
    C2 C1 C6 N1 . . . . -178.29(12) no
    C2 C1 C6 C5 . . . . -0.2(2) no
    C8 C1 C6 C5 . . . . 171.04(13) no
    C2 C1 C8 C9 . . . . -54.48(18) no
    C6 C1 C8 C9 . . . . 134.16(14) no
    C1 C2 C3 C4 . . . . -1.1(2) no
    C1 C2 C3 O3 . . . . 179.21(14) no
    C2 C3 C4 O4 . . . . 179.07(14) no
    C2 C3 C4 C5 . . . . -0.6(2) no
    O3 C3 C4 C5 . . . . 179.16(14) no
    O3 C3 C4 O4 . . . . -1.18(18) no
    O4 C4 C5 C6 . . . . -177.81(15) no
    C3 C4 C5 C6 . . . . 1.8(2) no
    C4 C5 C6 N1 . . . . 176.76(13) no
    C4 C5 C6 C1 . . . . -1.4(2) no
    C1 C8 C9 C16 . . . . 163.48(11) no
    C1 C8 C9 C10 . . . . -15.9(2) no
    C8 C9 C10 C11 . . . . 126.92(14) no
    C10 C9 C16 O6 . . . . 4.27(17) no
    C16 C9 C10 C15 . . . . 128.95(12) no
    C8 C9 C10 C15 . . . . -51.72(17) no
    C16 C9 C10 C11 . . . . -52.42(17) no
    C10 C9 C16 O5 . . . . -178.46(12) no
    C8 C9 C16 O5 . . . . 2.16(18) no
    C8 C9 C16 O6 . . . . -175.11(12) no
    C9 C10 C11 C12 . . . . -176.01(14) no
    C11 C10 C15 C14 . . . . -2.0(2) no
    C15 C10 C11 C12 . . . . 2.6(2) no
    C9 C10 C15 C14 . . . . 176.65(12) no
    C10 C11 C12 C13 . . . . -1.1(3) no
    C11 C12 C13 C14 . . . . -1.1(3) no
    C12 C13 C14 C15 . . . . 1.6(3) no
    C13 C14 C15 C10 . . . . -0.1(2) no
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
    O6 H6 O5 3_657 0.84 1.77 2.6067(13) 174 yes
    C7 H7A O1 3_667 0.99 2.60 3.143(2) 115 yes
    C8 H8A O5 . 0.95 2.35 2.7124(15) 102 no
    C12 H12A O5 1_655 0.95 2.57 3.383(2) 144 yes
