#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221826.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_2221826
loop_
_publ_author_name
'Khan, Muhammad Saif Ullah'
'Akhter, Zareen'
'Bolte, Michael'
'Butt, M. Saeed'
'Siddiqi, Humaira M.'
_publ_section_title
;
 1,5-Bis(4-nitrophenoxy)pentane
;
_journal_coeditor_code           TK2408
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o946
_journal_paper_doi               10.1107/S1600536809011672
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H18 N2 O6'
_chemical_formula_moiety         'C17 H18 N2 O6'
_chemical_formula_sum            'C17 H18 N2 O6'
_chemical_formula_weight         346.33
_chemical_name_systematic
;
1,5-Bis(4-nitrophenoxy)pentane
;
_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                95.603(7)
_cell_angle_beta                 105.718(6)
_cell_angle_gamma                110.572(6)
_cell_formula_units_Z            4
_cell_length_a                   10.6032(8)
_cell_length_b                   10.7227(9)
_cell_length_c                   16.3124(14)
_cell_measurement_reflns_used    22239
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.6
_cell_volume                     1632.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       ω
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27840
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         3.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0093(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.040
_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)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                4466
_reflns_number_total             6109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2408.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_original_cell_volume        1632.7(2)
_cod_database_code               2221826
_cod_database_fobs_code          2221826
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
N N1 0.65809(14) 0.79078(14) 0.53323(9) 0.0288(3) Uani d . 1 . .
N N2 -0.02055(14) -0.37072(14) -0.31249(9) 0.0295(3) Uani d . 1 . .
O O1 0.57451(11) 0.32831(11) 0.30135(7) 0.0286(3) Uani d . 1 . .
O O2 0.31698(11) 0.12186(11) -0.07325(7) 0.0287(3) Uani d . 1 . .
O O3 0.77971(13) 0.85858(13) 0.58276(9) 0.0494(4) Uani d . 1 . .
O O4 0.55492(13) 0.81599(13) 0.53699(8) 0.0406(3) Uani d . 1 . .
O O5 0.03989(14) -0.43169(14) -0.34317(10) 0.0530(4) Uani d . 1 . .
O O6 -0.15085(12) -0.41577(13) -0.33129(9) 0.0484(4) Uani d . 1 . .
C C1 0.43378(17) 0.22437(16) 0.25233(11) 0.0286(4) Uani d . 1 . .
H H1A 0.3728 0.2106 0.2899 0.034 Uiso calc R 1 . .
H H1B 0.4426 0.1371 0.2363 0.034 Uiso calc R 1 . .
C C2 0.36236(16) 0.26221(16) 0.17000(10) 0.0261(3) Uani d . 1 . .
H H2A 0.3462 0.3452 0.1865 0.031 Uiso calc R 1 . .
H H2B 0.2682 0.1875 0.1389 0.031 Uiso calc R 1 . .
C C3 0.45014(16) 0.28805(16) 0.10867(10) 0.0255(3) Uani d . 1 . .
H H3A 0.4656 0.2047 0.0919 0.031 Uiso calc R 1 . .
H H3B 0.5447 0.3621 0.1401 0.031 Uiso calc R 1 . .
C C4 0.37983(18) 0.32734(16) 0.02630(11) 0.0282(4) Uani d . 1 . .
H H4A 0.3453 0.3975 0.0429 0.034 Uiso calc R 1 . .
H H4B 0.4524 0.3686 -0.0014 0.034 Uiso calc R 1 . .
C C5 0.25609(17) 0.20869(16) -0.03978(10) 0.0272(4) Uani d . 1 . .
H H5A 0.1877 0.1581 -0.0118 0.033 Uiso calc R 1 . .
H H5B 0.2054 0.2416 -0.0875 0.033 Uiso calc R 1 . .
C C11 0.58649(16) 0.44199(16) 0.35365(10) 0.0238(3) Uani d . 1 . .
C C12 0.72609(16) 0.53377(16) 0.40132(10) 0.0266(4) Uani d . 1 . .
H H12 0.8044 0.5165 0.3934 0.032 Uiso calc R 1 . .
C C13 0.75079(16) 0.64867(16) 0.45955(10) 0.0262(4) Uani d . 1 . .
H H13 0.8453 0.7100 0.4926 0.031 Uiso calc R 1 . .
C C14 0.63441(16) 0.67294(16) 0.46883(10) 0.0230(3) Uani d . 1 . .
C C15 0.49555(16) 0.58530(16) 0.42069(10) 0.0251(3) Uani d . 1 . .
H H15 0.4179 0.6050 0.4275 0.030 Uiso calc R 1 . .
C C16 0.47045(16) 0.46922(17) 0.36281(10) 0.0256(3) Uani d . 1 . .
H H16 0.3757 0.4086 0.3297 0.031 Uiso calc R 1 . .
C C21 0.22745(16) 0.00289(15) -0.13106(10) 0.0221(3) Uani d . 1 . .
C C22 0.29377(16) -0.07489(16) -0.16129(10) 0.0251(3) Uani d . 1 . .
H H22 0.3947 -0.0437 -0.1405 0.030 Uiso calc R 1 . .
C C23 0.21347(16) -0.19676(16) -0.22117(10) 0.0244(3) Uani d . 1 . .
H H23 0.2582 -0.2497 -0.2421 0.029 Uiso calc R 1 . .
C C24 0.06549(16) -0.24066(15) -0.25036(10) 0.0232(3) Uani d . 1 . .
C C25 -0.00205(16) -0.16517(16) -0.22074(10) 0.0253(3) Uani d . 1 . .
H H25 -0.1031 -0.1972 -0.2415 0.030 Uiso calc R 1 . .
C C26 0.07830(16) -0.04292(16) -0.16082(10) 0.0246(3) Uani d . 1 . .
H H26 0.0330 0.0095 -0.1400 0.029 Uiso calc R 1 . .
N N1A 0.54060(16) -0.31658(15) 0.21094(10) 0.0346(3) Uani d . 1 . .
N N2A 1.20328(15) 0.86604(14) 1.04941(9) 0.0327(3) Uani d . 1 . .
O O1A 0.87307(12) 0.17493(12) 0.45211(8) 0.0336(3) Uani d . 1 . .
O O2A 1.01166(12) 0.36424(12) 0.82421(8) 0.0339(3) Uani d . 1 . .
O O3A 0.60452(16) -0.37664(13) 0.18267(9) 0.0492(4) Uani d . 1 . .
O O4A 0.40930(14) -0.35813(14) 0.18648(10) 0.0552(4) Uani d . 1 . .
O O5A 1.33125(14) 0.92314(13) 1.09057(10) 0.0515(4) Uani d . 1 . .
O O6A 1.11687(14) 0.91610(13) 1.05638(9) 0.0468(3) Uani d . 1 . .
C C1A 0.81597(19) 0.26143(18) 0.49024(11) 0.0357(4) Uani d . 1 . .
H H1A1 0.7313 0.2608 0.4454 0.043 Uiso calc R 1 . .
H H1A2 0.8884 0.3562 0.5094 0.043 Uiso calc R 1 . .
C C2A 0.77413(18) 0.21537(18) 0.56708(11) 0.0330(4) Uani d . 1 . .
H H2A1 0.6913 0.1267 0.5460 0.040 Uiso calc R 1 . .
H H2A2 0.7441 0.2822 0.5938 0.040 Uiso calc R 1 . .
C C3A 0.89405(17) 0.20015(17) 0.63675(11) 0.0310(4) Uani d . 1 . .
H H3A1 0.9796 0.2867 0.6549 0.037 Uiso calc R 1 . .
H H3A2 0.9190 0.1279 0.6115 0.037 Uiso calc R 1 . .
C C4A 0.85264(19) 0.16410(17) 0.71675(11) 0.0353(4) Uani d . 1 . .
H H4A1 0.7540 0.0942 0.6973 0.042 Uiso calc R 1 . .
H H4A2 0.9164 0.1242 0.7496 0.042 Uiso calc R 1 . .
C C5A 0.86172(17) 0.28602(17) 0.77660(11) 0.0314(4) Uani d . 1 . .
H H5A1 0.8204 0.3419 0.7423 0.038 Uiso calc R 1 . .
H H5A2 0.8087 0.2560 0.8174 0.038 Uiso calc R 1 . .
C C11A 0.78285(16) 0.05361(16) 0.39709(10) 0.0258(3) Uani d . 1 . .
C C12A 0.85049(17) -0.02265(16) 0.36651(11) 0.0277(4) Uani d . 1 . .
H H12A 0.9515 0.0095 0.3875 0.033 Uiso calc R 1 . .
C C13A 0.77170(17) -0.14412(16) 0.30615(11) 0.0275(4) Uani d . 1 . .
H H13A 0.8176 -0.1957 0.2851 0.033 Uiso calc R 1 . .
C C14A 0.62403(16) -0.18964(16) 0.27669(10) 0.0263(4) Uani d . 1 . .
C C15A 0.55471(17) -0.11749(17) 0.30825(11) 0.0301(4) Uani d . 1 . .
H H15A 0.4535 -0.1518 0.2885 0.036 Uiso calc R 1 . .
C C16A 0.63379(17) 0.00471(17) 0.36867(11) 0.0297(4) Uani d . 1 . .
H H16A 0.5874 0.0548 0.3906 0.036 Uiso calc R 1 . .
C C21A 1.04962(17) 0.48516(16) 0.87813(10) 0.0269(4) Uani d . 1 . .
C C22A 1.19642(17) 0.55583(17) 0.92204(11) 0.0288(4) Uani d . 1 . .
H H22A 1.2611 0.5176 0.9127 0.035 Uiso calc R 1 . .
C C23A 1.24742(17) 0.67976(17) 0.97833(11) 0.0291(4) Uani d . 1 . .
H H23A 1.3467 0.7274 1.0083 0.035 Uiso calc R 1 . .
C C24A 1.15071(17) 0.73425(16) 0.99063(10) 0.0266(3) Uani d . 1 . .
C C25A 1.00507(17) 0.66522(17) 0.94794(11) 0.0289(4) Uani d . 1 . .
H H25A 0.9409 0.7039 0.9574 0.035 Uiso calc R 1 . .
C C26A 0.95370(17) 0.54025(17) 0.89175(11) 0.0286(4) Uani d . 1 . .
H H26A 0.8542 0.4923 0.8627 0.034 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
O3 N1 O4 . . 122.67(14) ?
O3 N1 C14 . . 118.57(13) ?
O4 N1 C14 . . 118.73(13) ?
O5 N2 O6 . . 122.30(14) ?
O5 N2 C24 . . 118.74(13) ?
O6 N2 C24 . . 118.94(13) ?
C11 O1 C1 . . 119.62(12) ?
C21 O2 C5 . . 118.52(12) ?
O1 C1 C2 . . 112.48(13) ?
O1 C1 H1A . . 109.1 ?
C2 C1 H1A . . 109.1 ?
O1 C1 H1B . . 109.1 ?
C2 C1 H1B . . 109.1 ?
H1A C1 H1B . . 107.8 ?
C1 C2 C3 . . 112.89(13) ?
C1 C2 H2A . . 109.0 ?
C3 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
C3 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
C2 C3 C4 . . 113.21(13) ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3B . . 108.9 ?
C4 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C5 C4 C3 . . 113.82(13) ?
C5 C4 H4A . . 108.8 ?
C3 C4 H4A . . 108.8 ?
C5 C4 H4B . . 108.8 ?
C3 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
O2 C5 C4 . . 106.26(12) ?
O2 C5 H5A . . 110.5 ?
C4 C5 H5A . . 110.5 ?
O2 C5 H5B . . 110.5 ?
C4 C5 H5B . . 110.5 ?
H5A C5 H5B . . 108.7 ?
O1 C11 C16 . . 124.34(14) ?
O1 C11 C12 . . 115.71(13) ?
C16 C11 C12 . . 119.94(14) ?
C13 C12 C11 . . 120.69(14) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 118.57(15) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
C15 C14 C13 . . 121.66(15) ?
C15 C14 N1 . . 118.87(13) ?
C13 C14 N1 . . 119.42(14) ?
C16 C15 C14 . . 119.87(14) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C11 . . 119.23(15) ?
C15 C16 H16 . . 120.4 ?
C11 C16 H16 . . 120.4 ?
O2 C21 C22 . . 115.35(13) ?
O2 C21 C26 . . 124.43(14) ?
C22 C21 C26 . . 120.22(14) ?
C23 C22 C21 . . 120.40(14) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C22 C23 C24 . . 118.72(14) ?
C22 C23 H23 . . 120.6 ?
C24 C23 H23 . . 120.6 ?
C25 C24 C23 . . 121.64(14) ?
C25 C24 N2 . . 119.22(13) ?
C23 C24 N2 . . 119.13(14) ?
C26 C25 C24 . . 119.71(14) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C21 . . 119.31(14) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
O3A N1A O4A . . 123.12(15) ?
O3A N1A C14A . . 118.39(14) ?
O4A N1A C14A . . 118.49(15) ?
O5A N2A O6A . . 122.39(15) ?
O5A N2A C24A . . 119.03(14) ?
O6A N2A C24A . . 118.58(14) ?
C11A O1A C1A . . 119.74(12) ?
C21A O2A C5A . . 118.39(13) ?
O1A C1A C2A . . 112.19(13) ?
O1A C1A H1A1 . . 109.2 ?
C2A C1A H1A1 . . 109.2 ?
O1A C1A H1A2 . . 109.2 ?
C2A C1A H1A2 . . 109.2 ?
H1A1 C1A H1A2 . . 107.9 ?
C1A C2A C3A . . 113.39(14) ?
C1A C2A H2A1 . . 108.9 ?
C3A C2A H2A1 . . 108.9 ?
C1A C2A H2A2 . . 108.9 ?
C3A C2A H2A2 . . 108.9 ?
H2A1 C2A H2A2 . . 107.7 ?
C2A C3A C4A . . 112.27(14) ?
C2A C3A H3A1 . . 109.1 ?
C4A C3A H3A1 . . 109.1 ?
C2A C3A H3A2 . . 109.1 ?
C4A C3A H3A2 . . 109.1 ?
H3A1 C3A H3A2 . . 107.9 ?
C5A C4A C3A . . 112.77(14) ?
C5A C4A H4A1 . . 109.0 ?
C3A C4A H4A1 . . 109.0 ?
C5A C4A H4A2 . . 109.0 ?
C3A C4A H4A2 . . 109.0 ?
H4A1 C4A H4A2 . . 107.8 ?
O2A C5A C4A . . 106.70(13) ?
O2A C5A H5A1 . . 110.4 ?
C4A C5A H5A1 . . 110.4 ?
O2A C5A H5A2 . . 110.4 ?
C4A C5A H5A2 . . 110.4 ?
H5A1 C5A H5A2 . . 108.6 ?
O1A C11A C12A . . 114.50(13) ?
O1A C11A C16A . . 125.41(15) ?
C12A C11A C16A . . 120.06(15) ?
C13A C12A C11A . . 120.56(15) ?
C13A C12A H12A . . 119.7 ?
C11A C12A H12A . . 119.7 ?
C12A C13A C14A . . 118.78(15) ?
C12A C13A H13A . . 120.6 ?
C14A C13A H13A . . 120.6 ?
C13A C14A C15A . . 121.51(15) ?
C13A C14A N1A . . 118.80(15) ?
C15A C14A N1A . . 119.69(14) ?
C16A C15A C14A . . 119.71(14) ?
C16A C15A H15A . . 120.1 ?
C14A C15A H15A . . 120.1 ?
C15A C16A C11A . . 119.33(15) ?
C15A C16A H16A . . 120.3 ?
C11A C16A H16A . . 120.3 ?
O2A C21A C26A . . 124.47(15) ?
O2A C21A C22A . . 115.47(14) ?
C26A C21A C22A . . 120.06(16) ?
C23A C22A C21A . . 120.62(15) ?
C23A C22A H22A . . 119.7 ?
C21A C22A H22A . . 119.7 ?
C22A C23A C24A . . 118.73(15) ?
C22A C23A H23A . . 120.6 ?
C24A C23A H23A . . 120.6 ?
C25A C24A C23A . . 121.31(16) ?
C25A C24A N2A . . 119.34(15) ?
C23A C24A N2A . . 119.36(14) ?
C26A C25A C24A . . 119.96(15) ?
C26A C25A H25A . . 120.0 ?
C24A C25A H25A . . 120.0 ?
C25A C26A C21A . . 119.31(15) ?
C25A C26A H26A . . 120.3 ?
C21A C26A H26A . . 120.3 ?
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
N1 O3 . 1.2273(18) ?
N1 O4 . 1.2306(17) ?
N1 C14 . 1.462(2) ?
N2 O5 . 1.2217(18) ?
N2 O6 . 1.2283(17) ?
N2 C24 . 1.461(2) ?
O1 C11 . 1.3635(19) ?
O1 C1 . 1.4556(19) ?
O2 C21 . 1.3591(18) ?
O2 C5 . 1.4477(18) ?
C1 C2 . 1.521(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.524(2) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.526(2) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.515(2) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C11 C16 . 1.402(2) ?
C11 C12 . 1.403(2) ?
C12 C13 . 1.378(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.387(2) ?
C15 C16 . 1.383(2) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C22 . 1.397(2) ?
C21 C26 . 1.403(2) ?
C22 C23 . 1.380(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.394(2) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.386(2) ?
C25 C26 . 1.383(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
N1A O3A . 1.227(2) ?
N1A O4A . 1.2347(19) ?
N1A C14A . 1.463(2) ?
N2A O5A . 1.2285(18) ?
N2A O6A . 1.2372(18) ?
N2A C24A . 1.456(2) ?
O1A C11A . 1.3583(19) ?
O1A C1A . 1.449(2) ?
O2A C21A . 1.355(2) ?
O2A C5A . 1.4495(19) ?
C1A C2A . 1.510(3) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A C3A . 1.528(2) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
C3A C4A . 1.528(2) ?
C3A H3A1 . 0.9900 ?
C3A H3A2 . 0.9900 ?
C4A C5A . 1.511(2) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
C5A H5A1 . 0.9900 ?
C5A H5A2 . 0.9900 ?
C11A C12A . 1.399(2) ?
C11A C16A . 1.400(2) ?
C12A C13A . 1.380(2) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.389(2) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.390(2) ?
C15A C16A . 1.385(2) ?
C15A H15A . 0.9500 ?
C16A H16A . 0.9500 ?
C21A C26A . 1.397(2) ?
C21A C22A . 1.404(2) ?
C22A C23A . 1.374(2) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.394(2) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.390(2) ?
C25A C26A . 1.382(2) ?
C25A H25A . 0.9500 ?
C26A H26A . 0.9500 ?
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
C11 O1 C1 C2 . . . . 79.68(17) ?
O1 C1 C2 C3 . . . . 57.73(17) ?
C1 C2 C3 C4 . . . . -179.48(13) ?
C2 C3 C4 C5 . . . . -75.13(17) ?
C21 O2 C5 C4 . . . . 176.62(12) ?
C3 C4 C5 O2 . . . . -68.71(17) ?
C1 O1 C11 C16 . . . . -1.6(2) ?
C1 O1 C11 C12 . . . . 177.31(13) ?
O1 C11 C12 C13 . . . . -176.71(14) ?
C16 C11 C12 C13 . . . . 2.2(2) ?
C11 C12 C13 C14 . . . . -1.2(2) ?
C12 C13 C14 C15 . . . . -0.5(2) ?
C12 C13 C14 N1 . . . . 177.13(14) ?
O3 N1 C14 C15 . . . . 171.40(15) ?
O4 N1 C14 C15 . . . . -6.8(2) ?
O3 N1 C14 C13 . . . . -6.3(2) ?
O4 N1 C14 C13 . . . . 175.47(14) ?
C13 C14 C15 C16 . . . . 1.1(2) ?
N1 C14 C15 C16 . . . . -176.51(14) ?
C14 C15 C16 C11 . . . . -0.1(2) ?
O1 C11 C16 C15 . . . . 177.26(14) ?
C12 C11 C16 C15 . . . . -1.6(2) ?
C5 O2 C21 C22 . . . . 179.31(13) ?
C5 O2 C21 C26 . . . . -0.3(2) ?
O2 C21 C22 C23 . . . . -179.09(14) ?
C26 C21 C22 C23 . . . . 0.5(2) ?
C21 C22 C23 C24 . . . . -0.3(2) ?
C22 C23 C24 C25 . . . . 0.0(2) ?
C22 C23 C24 N2 . . . . -178.87(14) ?
O5 N2 C24 C25 . . . . 174.65(16) ?
O6 N2 C24 C25 . . . . -6.2(2) ?
O5 N2 C24 C23 . . . . -6.5(2) ?
O6 N2 C24 C23 . . . . 172.66(15) ?
C23 C24 C25 C26 . . . . 0.1(2) ?
N2 C24 C25 C26 . . . . 178.96(14) ?
C24 C25 C26 C21 . . . . 0.1(2) ?
O2 C21 C26 C25 . . . . 179.14(14) ?
C22 C21 C26 C25 . . . . -0.4(2) ?
C11A O1A C1A C2A . . . . 79.87(18) ?
O1A C1A C2A C3A . . . . 53.61(19) ?
C1A C2A C3A C4A . . . . 175.62(14) ?
C2A C3A C4A C5A . . . . -78.46(18) ?
C21A O2A C5A C4A . . . . 175.20(13) ?
C3A C4A C5A O2A . . . . -76.49(16) ?
C1A O1A C11A C12A . . . . -178.18(14) ?
C1A O1A C11A C16A . . . . 3.7(2) ?
O1A C11A C12A C13A . . . . -176.12(14) ?
C16A C11A C12A C13A . . . . 2.1(2) ?
C11A C12A C13A C14A . . . . -0.4(2) ?
C12A C13A C14A C15A . . . . -1.6(2) ?
C12A C13A C14A N1A . . . . 178.37(14) ?
O3A N1A C14A C13A . . . . -1.7(2) ?
O4A N1A C14A C13A . . . . 178.37(15) ?
O3A N1A C14A C15A . . . . 178.32(15) ?
O4A N1A C14A C15A . . . . -1.6(2) ?
C13A C14A C15A C16A . . . . 1.8(2) ?
N1A C14A C15A C16A . . . . -178.17(14) ?
C14A C15A C16A C11A . . . . 0.0(2) ?
O1A C11A C16A C15A . . . . 176.14(15) ?
C12A C11A C16A C15A . . . . -1.9(2) ?
C5A O2A C21A C26A . . . . 0.4(2) ?
C5A O2A C21A C22A . . . . -179.83(13) ?
O2A C21A C22A C23A . . . . 179.88(14) ?
C26A C21A C22A C23A . . . . -0.3(2) ?
C21A C22A C23A C24A . . . . -0.3(2) ?
C22A C23A C24A C25A . . . . 0.6(2) ?
C22A C23A C24A N2A . . . . -179.41(14) ?
O5A N2A C24A C25A . . . . 176.09(15) ?
O6A N2A C24A C25A . . . . -3.5(2) ?
O5A N2A C24A C23A . . . . -3.9(2) ?
O6A N2A C24A C23A . . . . 176.52(15) ?
C23A C24A C25A C26A . . . . -0.2(2) ?
N2A C24A C25A C26A . . . . 179.80(14) ?
C24A C25A C26A C21A . . . . -0.4(2) ?
O2A C21A C26A C25A . . . . -179.51(15) ?
C22A C21A C26A C25A . . . . 0.7(2) ?
