#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220754.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_2220754
loop_
_publ_author_name
'Hu, Xiao'
'Wang, Zhifeng'
'Xu, Weiren'
'Zhao, Guilong'
'Wang, Runling'
_publ_section_title
;
 N,N'-Diacetyl-N'-[(4-nitrophenoxy)acetyl]acetohydrazide
;
_journal_coeditor_code           CV2509
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o372
_journal_paper_doi               10.1107/S1600536809002232
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H15 N3 O7'
_chemical_formula_moiety         'C14 H15 N3 O7'
_chemical_formula_sum            'C14 H15 N3 O7'
_chemical_formula_weight         337.29
_chemical_name_systematic
;
N,N'-Diacetyl-N'-[(4-nitrophenoxy)acetyl]acetohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.949(3)
_cell_length_b                   11.723(2)
_cell_length_c                   23.034(7)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.682
_cell_measurement_theta_min      1.722
_cell_volume                     3192.6(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2699
_reflns_number_total             5619
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2509.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220754
_cod_database_fobs_code          2220754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O O8 0.2333(2) 0.8689(2) 0.21267(15) 0.0989(9) Uani d . 1 . .
O O9 0.1368(3) 0.8437(2) 0.25247(17) 0.1111(11) Uani d . 1 . .
O O10 0.42854(18) 0.40509(18) 0.37921(12) 0.0621(6) Uani d . 1 . .
O O11 0.6321(2) 0.49597(19) 0.46900(13) 0.0748(7) Uani d . 1 . .
O O12 0.6482(2) 0.2300(2) 0.36527(15) 0.0855(8) Uani d . 1 . .
O O13 0.8291(2) 0.3120(2) 0.57451(13) 0.0753(7) Uani d . 1 . .
O O14 0.9409(3) 0.5835(2) 0.52505(16) 0.0881(8) Uani d . 1 . .
N N4 0.2110(3) 0.8155(2) 0.24781(17) 0.0722(8) Uani d . 1 . .
N N5 0.7227(2) 0.38153(19) 0.44137(13) 0.0484(6) Uani d . 1 . .
N N6 0.8218(2) 0.43821(19) 0.49755(14) 0.0488(6) Uani d . 1 . .
C C15 0.4096(3) 0.5723(3) 0.30951(17) 0.0579(9) Uani d . 1 . .
H H15A 0.4643 0.5466 0.3054 0.070 Uiso calc R 1 . .
C C16 0.3531(3) 0.6740(3) 0.27690(17) 0.0606(9) Uani d . 1 . .
H H16A 0.3689 0.7169 0.2502 0.073 Uiso calc R 1 . .
C C17 0.2740(3) 0.7106(3) 0.28447(16) 0.0528(8) Uani d . 1 . .
C C18 0.2493(3) 0.6498(3) 0.32446(17) 0.0620(9) Uani d . 1 . .
H H18A 0.1958 0.6767 0.3294 0.074 Uiso calc R 1 . .
C C19 0.3051(3) 0.5486(3) 0.35685(18) 0.0591(9) Uani d . 1 . .
H H19A 0.2902 0.5070 0.3844 0.071 Uiso calc R 1 . .
C C20 0.3834(3) 0.5094(3) 0.34818(17) 0.0500(8) Uani d . 1 . .
C C21 0.5136(3) 0.3581(3) 0.37718(17) 0.0560(9) Uani d . 1 . .
H H21A 0.4929 0.3675 0.3285 0.067 Uiso calc R 1 . .
H H21B 0.5209 0.2771 0.3879 0.067 Uiso calc R 1 . .
C C22 0.6249(3) 0.4171(3) 0.43298(17) 0.0534(8) Uani d . 1 . .
C C23 0.7331(3) 0.2802(3) 0.4132(2) 0.0615(10) Uani d . 1 . .
C C24 0.8493(3) 0.2430(3) 0.4436(2) 0.0771(11) Uani d . 1 . .
H H24A 0.8452 0.1809 0.4149 0.116 Uiso calc R 1 . .
H H24B 0.8886 0.2185 0.4935 0.116 Uiso calc R 1 . .
H H24C 0.8893 0.3055 0.4421 0.116 Uiso calc R 1 . .
C C25 0.8679(3) 0.3978(3) 0.56963(19) 0.0574(9) Uani d . 1 . .
C C26 0.9615(3) 0.4641(3) 0.6347(2) 0.0828(11) Uani d . 1 . .
H H26A 0.9821 0.4286 0.6789 0.124 Uiso calc R 1 . .
H H26B 0.9365 0.5407 0.6321 0.124 Uiso calc R 1 . .
H H26C 1.0259 0.4656 0.6349 0.124 Uiso calc R 1 . .
C C27 0.8542(3) 0.5358(3) 0.4788(2) 0.0609(9) Uani d . 1 . .
C C28 0.7769(3) 0.5723(3) 0.4003(2) 0.0857(12) Uani d . 1 . .
H H28A 0.8077 0.6384 0.3937 0.129 Uiso calc R 1 . .
H H28B 0.7040 0.5906 0.3872 0.129 Uiso calc R 1 . .
H H28C 0.7693 0.5116 0.3697 0.129 Uiso calc R 1 . .
O O1 0.1627(3) 0.1506(2) 0.30176(15) 0.0978(10) Uani d . 1 . .
O O2 0.2870(3) 0.1469(3) 0.28234(18) 0.1256(12) Uani d . 1 . .
O O3 0.04055(18) 0.59236(18) 0.11342(13) 0.0692(7) Uani d . 1 . .
O O4 -0.1592(2) 0.50634(19) 0.00605(13) 0.0731(7) Uani d . 1 . .
O O5 -0.2095(2) 0.79848(17) 0.07476(13) 0.0723(7) Uani d . 1 . .
O O6 -0.3611(2) 0.6753(2) -0.12019(13) 0.0814(8) Uani d . 1 . .
O O7 -0.4705(2) 0.4126(2) -0.06148(13) 0.0832(8) Uani d . 1 . .
N N1 0.2069(3) 0.1901(2) 0.27528(17) 0.0771(9) Uani d . 1 . .
N N2 -0.2660(2) 0.62816(18) 0.01591(13) 0.0474(6) Uani d . 1 . .
N N3 -0.3595(2) 0.56424(19) -0.03922(13) 0.0491(6) Uani d . 1 . .
C C1 0.0295(3) 0.4494(3) 0.18604(17) 0.0594(9) Uani d . 1 . .
H H1A -0.0283 0.4877 0.1823 0.071 Uiso calc R 1 . .
C C2 0.0735(3) 0.3494(3) 0.22626(17) 0.0607(9) Uani d . 1 . .
H H2A 0.0458 0.3202 0.2500 0.073 Uiso calc R 1 . .
C C3 0.1581(3) 0.2942(2) 0.23061(17) 0.0561(8) Uani d . 1 . .
C C4 0.2002(3) 0.3346(3) 0.19574(19) 0.0661(10) Uani d . 1 . .
H H4A 0.2574 0.2954 0.1993 0.079 Uiso calc R 1 . .
C C5 0.1565(3) 0.4341(3) 0.15526(19) 0.0633(9) Uani d . 1 . .
H H5A 0.1835 0.4620 0.1308 0.076 Uiso calc R 1 . .
C C6 0.0724(3) 0.4919(3) 0.15138(18) 0.0547(8) Uani d . 1 . .
C C7 -0.0556(3) 0.6512(3) 0.09652(19) 0.0608(9) Uani d . 1 . .
H H7A -0.0561 0.7286 0.0815 0.073 Uiso calc R 1 . .
H H7B -0.0529 0.6546 0.1397 0.073 Uiso calc R 1 . .
C C8 -0.1609(3) 0.5901(3) 0.03573(18) 0.0528(8) Uani d . 1 . .
C C9 -0.2871(3) 0.7349(2) 0.03504(18) 0.0523(8) Uani d . 1 . .
C C10 -0.4056(3) 0.7574(2) 0.00513(19) 0.0625(9) Uani d . 1 . .
H H10A -0.4100 0.8297 0.0229 0.094 Uiso calc R 1 . .
H H10B -0.4311 0.6982 0.0206 0.094 Uiso calc R 1 . .
H H10C -0.4525 0.7590 -0.0475 0.094 Uiso calc R 1 . .
C C11 -0.4020(3) 0.5946(3) -0.11249(18) 0.0591(9) Uani d . 1 . .
C C12 -0.4949(3) 0.5243(3) -0.17484(17) 0.0762(11) Uani d . 1 . .
H H12A -0.5187 0.5574 -0.2204 0.114 Uiso calc R 1 . .
H H12B -0.5576 0.5222 -0.1733 0.114 Uiso calc R 1 . .
H H12D -0.4681 0.4481 -0.1709 0.114 Uiso calc R 1 . .
C C13 -0.3882(3) 0.4682(2) -0.01662(19) 0.0534(8) Uani d . 1 . .
C C14 -0.3147(3) 0.4410(3) 0.06307(18) 0.0690(10) Uani d . 1 . .
H H14D -0.3470 0.3789 0.0717 0.103 Uiso calc R 1 . .
H H14A -0.3088 0.5068 0.0901 0.103 Uiso calc R 1 . .
H H14B -0.2408 0.4199 0.0789 0.103 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 O10 C21 . . 119.9(2) ?
O8 N4 O9 . . 123.3(3) ?
O8 N4 C17 . . 118.3(3) ?
O9 N4 C17 . . 118.4(3) ?
N6 N5 C23 . . 118.2(3) ?
N6 N5 C22 . . 114.0(2) ?
C23 N5 C22 . . 125.6(3) ?
N5 N6 C27 . . 118.0(3) ?
N5 N6 C25 . . 113.6(2) ?
C27 N6 C25 . . 127.6(3) ?
C20 C15 C16 . . 119.2(3) ?
C20 C15 H15A . . 120.4 ?
C16 C15 H15A . . 120.4 ?
C17 C16 C15 . . 119.2(3) ?
C17 C16 H16A . . 120.4 ?
C15 C16 H16A . . 120.4 ?
C16 C17 C18 . . 121.9(3) ?
C16 C17 N4 . . 119.5(3) ?
C18 C17 N4 . . 118.6(3) ?
C19 C18 C17 . . 119.0(3) ?
C19 C18 H18A . . 120.5 ?
C17 C18 H18A . . 120.5 ?
C18 C19 C20 . . 119.6(3) ?
C18 C19 H19A . . 120.2 ?
C20 C19 H19A . . 120.2 ?
O10 C20 C19 . . 114.4(3) ?
O10 C20 C15 . . 124.6(3) ?
C19 C20 C15 . . 121.0(3) ?
O10 C21 C22 . . 109.8(2) ?
O10 C21 H21A . . 109.7 ?
C22 C21 H21A . . 109.7 ?
O10 C21 H21B . . 109.7 ?
C22 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
O11 C22 N5 . . 118.9(3) ?
O11 C22 C21 . . 121.8(3) ?
N5 C22 C21 . . 119.3(3) ?
O12 C23 N5 . . 118.8(3) ?
O12 C23 C24 . . 124.0(3) ?
N5 C23 C24 . . 117.2(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O13 C25 N6 . . 117.9(3) ?
O13 C25 C26 . . 123.4(3) ?
N6 C25 C26 . . 118.8(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O14 C27 N6 . . 119.7(3) ?
O14 C27 C28 . . 123.7(3) ?
N6 C27 C28 . . 116.6(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C6 O3 C7 . . 119.5(2) ?
O2 N1 O1 . . 124.1(4) ?
O2 N1 C3 . . 117.8(4) ?
O1 N1 C3 . . 118.1(4) ?
N3 N2 C8 . . 114.8(2) ?
N3 N2 C9 . . 117.7(2) ?
C8 N2 C9 . . 126.1(3) ?
N2 N3 C13 . . 116.9(2) ?
N2 N3 C11 . . 114.3(2) ?
C13 N3 C11 . . 127.9(3) ?
C2 C1 C6 . . 119.5(3) ?
C2 C1 H1A . . 120.3 ?
C6 C1 H1A . . 120.3 ?
C3 C2 C1 . . 119.2(3) ?
C3 C2 H2A . . 120.4 ?
C1 C2 H2A . . 120.4 ?
C2 C3 C4 . . 121.9(3) ?
C2 C3 N1 . . 119.0(3) ?
C4 C3 N1 . . 119.2(3) ?
C3 C4 C5 . . 119.3(3) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 120.3 ?
C6 C5 C4 . . 119.5(3) ?
C6 C5 H5A . . 120.2 ?
C4 C5 H5A . . 120.2 ?
O3 C6 C5 . . 114.2(3) ?
O3 C6 C1 . . 125.1(3) ?
C5 C6 C1 . . 120.6(3) ?
O3 C7 C8 . . 109.4(3) ?
O3 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
O3 C7 H7B . . 109.8 ?
C8 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.2 ?
O4 C8 N2 . . 118.6(3) ?
O4 C8 C7 . . 123.0(3) ?
N2 C8 C7 . . 118.3(3) ?
O5 C9 N2 . . 119.2(3) ?
O5 C9 C10 . . 124.6(3) ?
N2 C9 C10 . . 116.2(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O6 C11 N3 . . 118.1(3) ?
O6 C11 C12 . . 123.5(3) ?
N3 C11 C12 . . 118.4(3) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12D . . 109.5 ?
H12A C12 H12D . . 109.5 ?
H12B C12 H12D . . 109.5 ?
O7 C13 N3 . . 119.8(3) ?
O7 C13 C14 . . 122.6(3) ?
N3 C13 C14 . . 117.6(3) ?
C13 C14 H14D . . 109.5 ?
C13 C14 H14A . . 109.5 ?
H14D C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14D C14 H14B . . 109.5 ?
H14A C14 H14B . . 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
O8 N4 . 1.220(3) ?
O9 N4 . 1.224(4) ?
O10 C20 . 1.368(3) ?
O10 C21 . 1.412(3) ?
O11 C22 . 1.203(3) ?
O12 C23 . 1.209(4) ?
O13 C25 . 1.201(4) ?
O14 C27 . 1.200(4) ?
N4 C17 . 1.463(4) ?
N5 N6 . 1.402(3) ?
N5 C23 . 1.407(4) ?
N5 C22 . 1.415(4) ?
N6 C27 . 1.408(4) ?
N6 C25 . 1.433(4) ?
C15 C20 . 1.384(4) ?
C15 C16 . 1.387(4) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.365(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.382(4) ?
C18 C19 . 1.377(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.380(4) ?
C19 H19A . 0.9300 ?
C21 C22 . 1.511(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C23 C24 . 1.486(4) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C26 . 1.497(5) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.494(5) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
O1 N1 . 1.232(4) ?
O2 N1 . 1.215(4) ?
O3 C6 . 1.367(3) ?
O3 C7 . 1.418(3) ?
O4 C8 . 1.206(3) ?
O5 C9 . 1.200(3) ?
O6 C11 . 1.197(4) ?
O7 C13 . 1.204(3) ?
N1 C3 . 1.471(4) ?
N2 N3 . 1.398(3) ?
N2 C8 . 1.414(4) ?
N2 C9 . 1.424(4) ?
N3 C13 . 1.413(3) ?
N3 C11 . 1.437(4) ?
C1 C2 . 1.385(4) ?
C1 C6 . 1.386(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.370(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.372(4) ?
C4 C5 . 1.383(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.382(4) ?
C5 H5A . 0.9300 ?
C7 C8 . 1.501(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C9 C10 . 1.479(4) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.493(4) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12D . 0.9600 ?
C13 C14 . 1.487(4) ?
C14 H14D . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
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
Cg1 Cg2 3.722(5) . . y
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
C16 H16A O12 2_655 0.93 2.52 3.328(4) 146.1
C18 H18A O13 3_666 0.93 2.46 3.214(4) 138.0
C21 H21B O7 4_666 0.97 2.48 3.422(4) 164.5
C24 H24A O3 2_645 0.96 2.41 3.194(4) 139.2
C28 H28C O8 2_645 0.96 2.51 3.465(4) 172.1
C24 H24C O14 3_766 0.96 2.52 3.423(4) 156.6
C26 H26B O5 4_676 0.96 2.56 3.444(4) 154.0
C10 H10B O7 3_465 0.96 2.54 3.469(4) 164.0
C12 H12D O12 4_465 0.96 2.51 3.450(4) 165.8
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
C23 N5 N6 C27 . . . . 102.4(3) ?
C22 N5 N6 C27 . . . . -93.4(3) ?
C23 N5 N6 C25 . . . . -86.8(3) ?
C22 N5 N6 C25 . . . . 77.4(3) ?
C20 C15 C16 C17 . . . . 0.8(5) ?
C15 C16 C17 C18 . . . . 0.8(5) ?
C15 C16 C17 N4 . . . . -177.6(3) ?
O8 N4 C17 C16 . . . . -1.7(5) ?
O9 N4 C17 C16 . . . . 176.6(3) ?
O8 N4 C17 C18 . . . . 179.9(3) ?
O9 N4 C17 C18 . . . . -1.8(5) ?
C16 C17 C18 C19 . . . . -0.8(5) ?
N4 C17 C18 C19 . . . . 177.5(3) ?
C17 C18 C19 C20 . . . . -0.7(5) ?
C21 O10 C20 C19 . . . . -177.0(3) ?
C21 O10 C20 C15 . . . . 4.4(4) ?
C18 C19 C20 O10 . . . . -176.4(3) ?
C18 C19 C20 C15 . . . . 2.3(5) ?
C16 C15 C20 O10 . . . . 176.2(3) ?
C16 C15 C20 C19 . . . . -2.3(5) ?
C20 O10 C21 C22 . . . . 75.9(3) ?
N6 N5 C22 O11 . . . . 5.7(4) ?
C23 N5 C22 O11 . . . . 168.5(3) ?
N6 N5 C22 C21 . . . . -176.6(2) ?
C23 N5 C22 C21 . . . . -13.8(4) ?
O10 C21 C22 O11 . . . . -3.7(4) ?
O10 C21 C22 N5 . . . . 178.7(2) ?
N6 N5 C23 O12 . . . . 179.3(3) ?
C22 N5 C23 O12 . . . . 17.1(5) ?
N6 N5 C23 C24 . . . . -2.2(4) ?
C22 N5 C23 C24 . . . . -164.4(3) ?
N5 N6 C25 O13 . . . . 10.5(4) ?
C27 N6 C25 O13 . . . . -179.8(3) ?
N5 N6 C25 C26 . . . . -169.5(3) ?
C27 N6 C25 C26 . . . . 0.3(4) ?
N5 N6 C27 O14 . . . . -177.0(3) ?
C25 N6 C27 O14 . . . . 13.7(5) ?
N5 N6 C27 C28 . . . . 2.0(4) ?
C25 N6 C27 C28 . . . . -167.4(3) ?
C8 N2 N3 C13 . . . . 87.8(3) ?
C9 N2 N3 C13 . . . . -104.8(3) ?
C8 N2 N3 C11 . . . . -82.3(3) ?
C9 N2 N3 C11 . . . . 85.1(3) ?
C6 C1 C2 C3 . . . . -0.4(5) ?
C1 C2 C3 C4 . . . . -0.5(5) ?
C1 C2 C3 N1 . . . . 178.1(3) ?
O2 N1 C3 C2 . . . . -175.2(3) ?
O1 N1 C3 C2 . . . . 6.5(5) ?
O2 N1 C3 C4 . . . . 3.5(5) ?
O1 N1 C3 C4 . . . . -174.8(3) ?
C2 C3 C4 C5 . . . . 0.3(5) ?
N1 C3 C4 C5 . . . . -178.3(3) ?
C3 C4 C5 C6 . . . . 0.8(5) ?
C7 O3 C6 C5 . . . . 171.0(3) ?
C7 O3 C6 C1 . . . . -11.1(5) ?
C4 C5 C6 O3 . . . . 176.4(3) ?
C4 C5 C6 C1 . . . . -1.7(5) ?
C2 C1 C6 O3 . . . . -176.4(3) ?
C2 C1 C6 C5 . . . . 1.5(5) ?
C6 O3 C7 C8 . . . . -74.3(3) ?
N3 N2 C8 O4 . . . . -1.9(4) ?
C9 N2 C8 O4 . . . . -168.2(3) ?
N3 N2 C8 C7 . . . . -177.7(2) ?
C9 N2 C8 C7 . . . . 16.1(4) ?
O3 C7 C8 O4 . . . . -2.3(4) ?
O3 C7 C8 N2 . . . . 173.3(2) ?
N3 N2 C9 O5 . . . . -170.1(2) ?
C8 N2 C9 O5 . . . . -4.2(4) ?
N3 N2 C9 C10 . . . . 11.6(4) ?
C8 N2 C9 C10 . . . . 177.5(3) ?
N2 N3 C11 O6 . . . . -5.7(4) ?
C13 N3 C11 O6 . . . . -174.6(3) ?
N2 N3 C11 C12 . . . . 174.5(3) ?
C13 N3 C11 C12 . . . . 5.7(4) ?
N2 N3 C13 O7 . . . . 177.2(3) ?
C11 N3 C13 O7 . . . . -14.3(5) ?
N2 N3 C13 C14 . . . . -2.1(4) ?
C11 N3 C13 C14 . . . . 166.4(3) ?
