#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/04/2230446.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_2230446
loop_
_publ_author_name
'Manickkam, Vaduganathan'
'Kalaivani, Doraisamyraja'
'Rajeswari, S.'
_publ_section_title
;
 Triethylammonium
 [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro-3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate
;
_journal_coeditor_code           PV2406
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1469
_journal_paper_doi               10.1107/S1600536811018095
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H16 N +, C20 H20 N3 O9 -'
_chemical_formula_moiety         'C6 H16 N +, C20 H20 N3 O9 -'
_chemical_formula_sum            'C26 H36 N4 O9'
_chemical_formula_weight         548.59
_chemical_name_systematic
;
Triethylammonium [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro-
3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate
;
_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                97.103(2)
_cell_angle_beta                 100.991(5)
_cell_angle_gamma                93.283(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2820(3)
_cell_length_b                   10.9776(4)
_cell_length_c                   15.9881(6)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.14
_cell_volume                     1411.08(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25290
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1121P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                3459
_reflns_number_total             4754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2406.cif
_cod_data_source_block           I
_cod_database_code               2230446
_cod_database_fobs_code          2230446
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8740(3) 0.2324(2) 0.75355(15) 0.0522(6) Uani d . 1 1 . .
H H1 0.8218 0.1492 0.7321 0.063 Uiso calc R 1 1 . .
C C2 0.8230(3) 0.27903(19) 0.83970(14) 0.0466(5) Uani d . 1 1 . .
C C3 0.9196(3) 0.4041(2) 0.87753(14) 0.0496(5) Uani d . 1 1 . .
C C4 1.1035(3) 0.4074(3) 0.88464(16) 0.0614(7) Uani d . 1 1 . .
H H4A 1.1501 0.3579 0.9280 0.074 Uiso calc R 1 1 . .
H H4B 1.1517 0.4915 0.9024 0.074 Uiso calc R 1 1 . .
C C5 1.1458(3) 0.3578(3) 0.79762(17) 0.0646(7) Uani d . 1 1 . .
H H5 1.2655 0.3548 0.8043 0.078 Uiso calc R 1 1 . .
C C6 1.0857(3) 0.4370(3) 0.73069(16) 0.0602(6) Uani d . 1 1 . .
C C7 0.9348(3) 0.4139(2) 0.67895(15) 0.0563(6) Uani d . 1 1 . .
H H7 0.9016 0.4654 0.6380 0.068 Uiso calc R 1 1 . .
C C8 0.8283(3) 0.3146(2) 0.68587(14) 0.0503(5) Uani d . 1 1 . .
C C9 1.0620(3) 0.2288(3) 0.77050(17) 0.0633(7) Uani d . 1 1 . .
H H9 1.0942 0.1803 0.8176 0.076 Uiso calc R 1 1 . .
C C10 0.6325(3) 0.2887(2) 0.82428(16) 0.0529(6) Uani d . 1 1 . .
H H10A 0.6111 0.3723 0.8144 0.064 Uiso calc R 1 1 . .
H H10B 0.5819 0.2346 0.7721 0.064 Uiso calc R 1 1 . .
C C11 0.5488(2) 0.2574(2) 0.89530(15) 0.0503(6) Uani d . 1 1 . .
C C12 0.4672(3) 0.1425(2) 0.8923(2) 0.0699(8) Uani d . 1 1 . .
C C13 0.3932(4) 0.1216(4) 0.9618(3) 0.1014(13) Uani d . 1 1 . .
H H13 0.3374 0.0454 0.9611 0.122 Uiso calc R 1 1 . .
C C14 0.4015(5) 0.2119(6) 1.0311(3) 0.1091(14) Uani d . 1 1 . .
H H14 0.3526 0.1958 1.0767 0.131 Uiso calc R 1 1 . .
C C15 0.4793(4) 0.3219(4) 1.0328(2) 0.0907(10) Uani d . 1 1 . .
H H15 0.4843 0.3827 1.0794 0.109 Uiso calc R 1 1 . .
C C16 0.5510(3) 0.3450(3) 0.96667(18) 0.0656(7) Uani d . 1 1 . .
H H16 0.6040 0.4227 0.9688 0.079 Uiso calc R 1 1 . .
C C17 0.4587(5) 0.0413(3) 0.8189(3) 0.1157(14) Uani d . 1 1 . .
H H17A 0.4167 0.0711 0.7657 0.173 Uiso calc R 1 1 . .
H H17B 0.3869 -0.0270 0.8257 0.173 Uiso calc R 1 1 . .
H H17C 0.5672 0.0151 0.8184 0.173 Uiso calc R 1 1 . .
C C18 0.8679(3) 0.1858(2) 0.90228(17) 0.0548(6) Uani d . 1 1 . .
C C19 0.9359(4) 0.1581(3) 1.0482(2) 0.0841(9) Uani d . 1 1 . .
H H19A 0.8604 0.0844 1.0323 0.101 Uiso calc R 1 1 . .
H H19B 1.0477 0.1337 1.0534 0.101 Uiso calc R 1 1 . .
C C20 0.9144(5) 0.2231(4) 1.1295(2) 0.1043(12) Uani d . 1 1 . .
H H20A 0.9940 0.2931 1.1465 0.156 Uiso calc R 1 1 . .
H H20B 0.9297 0.1690 1.1726 0.156 Uiso calc R 1 1 . .
H H20C 0.8051 0.2503 1.1231 0.156 Uiso calc R 1 1 . .
C C21 0.7584(5) 0.7677(5) 0.5416(3) 0.1150(14) Uani d . 1 1 . .
H H21A 0.8417 0.7901 0.5937 0.138 Uiso calc R 1 1 . .
H H21B 0.7635 0.8324 0.5058 0.138 Uiso calc R 1 1 . .
C C22 0.7964(7) 0.6475(5) 0.4941(3) 0.1389(19) Uani d . 1 1 . .
H H22A 0.7931 0.5834 0.5296 0.208 Uiso calc R 1 1 . .
H H22B 0.9043 0.6572 0.4808 0.208 Uiso calc R 1 1 . .
H H22C 0.7158 0.6260 0.4417 0.208 Uiso calc R 1 1 . .
C C23 0.5420(6) 0.8821(3) 0.5943(2) 0.1097(14) Uani d . 1 1 . .
H H23A 0.5659 0.9386 0.5553 0.132 Uiso calc R 1 1 . .
H H23B 0.6075 0.9122 0.6509 0.132 Uiso calc R 1 1 . .
C C24 0.3634(7) 0.8812(5) 0.5984(3) 0.1381(18) Uani d . 1 1 . .
H H24A 0.2981 0.8418 0.5446 0.207 Uiso calc R 1 1 . .
H H24B 0.3345 0.9643 0.6093 0.207 Uiso calc R 1 1 . .
H H24C 0.3426 0.8367 0.6439 0.207 Uiso calc R 1 1 . .
C C25 0.5726(4) 0.6660(3) 0.62405(19) 0.0764(8) Uani d . 1 1 . .
H H25A 0.5936 0.5860 0.5969 0.092 Uiso calc R 1 1 . .
H H25B 0.4593 0.6606 0.6320 0.092 Uiso calc R 1 1 . .
C C26 0.6848(6) 0.6938(5) 0.7104(2) 0.1209(14) Uani d . 1 1 . .
H H26A 0.7975 0.6952 0.7035 0.181 Uiso calc R 1 1 . .
H H26B 0.6641 0.6314 0.7450 0.181 Uiso calc R 1 1 . .
H H26C 0.6647 0.7726 0.7381 0.181 Uiso calc R 1 1 . .
N N1 1.1922(3) 0.5370(3) 0.71987(16) 0.0803(7) Uani d . 1 1 . .
N N2 0.6879(3) 0.2852(2) 0.62465(13) 0.0589(5) Uani d . 1 1 . .
N N3 1.1120(4) 0.1648(3) 0.6904(2) 0.0924(9) Uani d . 1 1 . .
N N4 0.5911(3) 0.7588(2) 0.56488(14) 0.0652(6) Uani d . 1 1 . .
O O1 0.8513(2) 0.49432(16) 0.89576(13) 0.0696(5) Uani d . 1 1 . .
O O2 1.3326(3) 0.5515(3) 0.76464(16) 0.1121(9) Uani d . 1 1 . .
O O3 1.1441(3) 0.6069(2) 0.66769(16) 0.1045(8) Uani d . 1 1 . .
O O4 0.6478(2) 0.35738(18) 0.56828(12) 0.0768(6) Uani d . 1 1 . .
O O5 0.5978(2) 0.18796(18) 0.62164(12) 0.0731(5) Uani d . 1 1 . .
O O6 1.0281(5) 0.0774(4) 0.6518(3) 0.186(2) Uani d . 1 1 . .
O O7 1.2365(4) 0.2025(3) 0.67191(19) 0.1193(10) Uani d . 1 1 . .
O O8 0.8667(3) 0.07679(17) 0.88015(14) 0.0816(6) Uani d . 1 1 . .
O O9 0.9032(2) 0.23944(15) 0.98232(11) 0.0595(5) Uani d . 1 1 . .
H H1A 0.514(4) 0.723(3) 0.513(2) 0.095(10) Uiso d . 1 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
C8 C1 C9 . . 107.6(2) ?
C8 C1 C2 . . 112.97(17) ?
C9 C1 C2 . . 108.35(19) ?
C8 C1 H1 . . 109.3 ?
C9 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
C18 C2 C3 . . 109.13(18) ?
C18 C2 C1 . . 108.56(18) ?
C3 C2 C1 . . 108.86(18) ?
C18 C2 C10 . . 108.64(17) ?
C3 C2 C10 . . 111.77(18) ?
C1 C2 C10 . . 109.82(18) ?
O1 C3 C4 . . 122.3(2) ?
O1 C3 C2 . . 122.0(2) ?
C4 C3 C2 . . 115.6(2) ?
C3 C4 C5 . . 110.53(19) ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C5 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.1 ?
C6 C5 C9 . . 109.4(2) ?
C6 C5 C4 . . 111.0(2) ?
C9 C5 C4 . . 107.7(2) ?
C6 C5 H5 . . 109.6 ?
C9 C5 H5 . . 109.6 ?
C4 C5 H5 . . 109.6 ?
C7 C6 N1 . . 119.4(2) ?
C7 C6 C5 . . 121.8(2) ?
N1 C6 C5 . . 118.7(2) ?
C6 C7 C8 . . 121.2(2) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
N2 C8 C7 . . 118.8(2) ?
N2 C8 C1 . . 119.8(2) ?
C7 C8 C1 . . 121.1(2) ?
C5 C9 N3 . . 112.2(2) ?
C5 C9 C1 . . 110.36(19) ?
N3 C9 C1 . . 109.2(2) ?
C5 C9 H9 . . 108.3 ?
N3 C9 H9 . . 108.3 ?
C1 C9 H9 . . 108.3 ?
C11 C10 C2 . . 116.14(18) ?
C11 C10 H10A . . 108.3 ?
C2 C10 H10A . . 108.3 ?
C11 C10 H10B . . 108.3 ?
C2 C10 H10B . . 108.3 ?
H10A C10 H10B . . 107.4 ?
C12 C11 C16 . . 118.1(2) ?
C12 C11 C10 . . 121.8(2) ?
C16 C11 C10 . . 120.1(2) ?
C11 C12 C13 . . 117.7(3) ?
C11 C12 C17 . . 122.4(3) ?
C13 C12 C17 . . 119.9(3) ?
C14 C13 C12 . . 121.3(3) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C15 C14 C13 . . 120.2(3) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 119.8(4) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C15 C16 C11 . . 122.8(3) ?
C15 C16 H16 . . 118.6 ?
C11 C16 H16 . . 118.6 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O8 C18 O9 . . 124.8(2) ?
O8 C18 C2 . . 123.7(2) ?
O9 C18 C2 . . 111.5(2) ?
C20 C19 O9 . . 108.8(3) ?
C20 C19 H19A . . 109.9 ?
O9 C19 H19A . . 109.9 ?
C20 C19 H19B . . 109.9 ?
O9 C19 H19B . . 109.9 ?
H19A C19 H19B . . 108.3 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N4 C21 C22 . . 112.3(4) ?
N4 C21 H21A . . 109.1 ?
C22 C21 H21A . . 109.2 ?
N4 C21 H21B . . 109.1 ?
C22 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.9 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N4 C23 C24 . . 112.9(3) ?
N4 C23 H23A . . 109.0 ?
C24 C23 H23A . . 109.0 ?
N4 C23 H23B . . 109.0 ?
C24 C23 H23B . . 109.0 ?
H23A C23 H23B . . 107.8 ?
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 ?
N4 C25 C26 . . 114.3(3) ?
N4 C25 H25A . . 108.7 ?
C26 C25 H25A . . 108.7 ?
N4 C25 H25B . . 108.7 ?
C26 C25 H25B . . 108.7 ?
H25A C25 H25B . . 107.6 ?
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 ?
O3 N1 O2 . . 121.7(3) ?
O3 N1 C6 . . 120.3(2) ?
O2 N1 C6 . . 118.0(3) ?
O5 N2 O4 . . 119.20(19) ?
O5 N2 C8 . . 121.4(2) ?
O4 N2 C8 . . 119.4(2) ?
O6 N3 O7 . . 123.5(4) ?
O6 N3 C9 . . 118.0(3) ?
O7 N3 C9 . . 118.4(3) ?
C23 N4 C25 . . 113.9(3) ?
C23 N4 C21 . . 111.2(3) ?
C25 N4 C21 . . 113.6(3) ?
C23 N4 H1A . . 109(2) ?
C25 N4 H1A . . 102.1(19) ?
C21 N4 H1A . . 106.2(19) ?
C18 O9 C19 . . 116.3(2) ?
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
C1 C8 . 1.501(3) ?
C1 C9 . 1.532(3) ?
C1 C2 . 1.552(3) ?
C1 H1 . 0.9800 ?
C2 C18 . 1.530(3) ?
C2 C3 . 1.541(3) ?
C2 C10 . 1.561(3) ?
C3 O1 . 1.200(3) ?
C3 C4 . 1.504(3) ?
C4 C5 . 1.541(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.492(4) ?
C5 C9 . 1.515(4) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.352(3) ?
C6 N1 . 1.417(4) ?
C7 C8 . 1.391(3) ?
C7 H7 . 0.9300 ?
C8 N2 . 1.364(3) ?
C9 N3 . 1.522(4) ?
C9 H9 . 0.9800 ?
C10 C11 . 1.502(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.388(3) ?
C11 C16 . 1.395(4) ?
C12 C13 . 1.403(5) ?
C12 C17 . 1.500(5) ?
C13 C14 . 1.381(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.330(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.350(5) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 O8 . 1.205(3) ?
C18 O9 . 1.312(3) ?
C19 C20 . 1.451(5) ?
C19 O9 . 1.460(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 N4 . 1.503(5) ?
C21 C22 . 1.519(6) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 N4 . 1.482(4) ?
C23 C24 . 1.493(6) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 N4 . 1.494(4) ?
C25 C26 . 1.496(5) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N1 O3 . 1.228(3) ?
N1 O2 . 1.234(3) ?
N2 O5 . 1.257(3) ?
N2 O4 . 1.282(3) ?
N3 O6 . 1.183(4) ?
N3 O7 . 1.192(4) ?
N4 H1A . 0.97(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
N4 H1A O4 2_666 0.97(4) 1.78(4) 2.740(3) 168(3) y
C17 H17A O7 1_455 0.96 2.55 3.434(5) 154 y
C10 H10B O5 . 0.97 2.43 3.244(3) 142 n
C17 H17C O8 . 0.96 2.51 3.320(5) 142 n
C25 H25A O4 . 0.97 2.58 3.516(4) 164 n
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
C8 C1 C2 C18 . . . . 177.41(18) ?
C9 C1 C2 C18 . . . . -63.5(2) ?
C8 C1 C2 C3 . . . . -63.9(2) ?
C9 C1 C2 C3 . . . . 55.2(2) ?
C8 C1 C2 C10 . . . . 58.8(2) ?
C9 C1 C2 C10 . . . . 177.86(18) ?
C18 C2 C3 O1 . . . . -116.9(2) ?
C1 C2 C3 O1 . . . . 124.8(2) ?
C10 C2 C3 O1 . . . . 3.3(3) ?
C18 C2 C3 C4 . . . . 66.9(2) ?
C1 C2 C3 C4 . . . . -51.4(2) ?
C10 C2 C3 C4 . . . . -172.89(18) ?
O1 C3 C4 C5 . . . . -123.8(3) ?
C2 C3 C4 C5 . . . . 52.4(3) ?
C3 C4 C5 C6 . . . . 63.0(3) ?
C3 C4 C5 C9 . . . . -56.7(3) ?
C9 C5 C6 C7 . . . . 27.1(3) ?
C4 C5 C6 C7 . . . . -91.7(3) ?
C9 C5 C6 N1 . . . . -151.1(2) ?
C4 C5 C6 N1 . . . . 90.1(3) ?
N1 C6 C7 C8 . . . . 178.2(2) ?
C5 C6 C7 C8 . . . . 0.0(4) ?
C6 C7 C8 N2 . . . . -170.9(2) ?
C6 C7 C8 C1 . . . . 2.6(4) ?
C9 C1 C8 N2 . . . . 142.2(2) ?
C2 C1 C8 N2 . . . . -98.2(2) ?
C9 C1 C8 C7 . . . . -31.2(3) ?
C2 C1 C8 C7 . . . . 88.3(3) ?
C6 C5 C9 N3 . . . . 66.1(3) ?
C4 C5 C9 N3 . . . . -173.18(19) ?
C6 C5 C9 C1 . . . . -55.9(3) ?
C4 C5 C9 C1 . . . . 64.9(3) ?
C8 C1 C9 C5 . . . . 57.4(3) ?
C2 C1 C9 C5 . . . . -65.0(2) ?
C8 C1 C9 N3 . . . . -66.3(3) ?
C2 C1 C9 N3 . . . . 171.2(2) ?
C18 C2 C10 C11 . . . . 26.0(3) ?
C3 C2 C10 C11 . . . . -94.5(2) ?
C1 C2 C10 C11 . . . . 144.6(2) ?
C2 C10 C11 C12 . . . . -98.6(3) ?
C2 C10 C11 C16 . . . . 81.7(3) ?
C16 C11 C12 C13 . . . . -0.5(4) ?
C10 C11 C12 C13 . . . . 179.8(2) ?
C16 C11 C12 C17 . . . . -179.4(3) ?
C10 C11 C12 C17 . . . . 0.9(4) ?
C11 C12 C13 C14 . . . . -0.2(5) ?
C17 C12 C13 C14 . . . . 178.7(3) ?
C12 C13 C14 C15 . . . . 0.7(5) ?
C13 C14 C15 C16 . . . . -0.3(5) ?
C14 C15 C16 C11 . . . . -0.5(4) ?
C12 C11 C16 C15 . . . . 0.9(4) ?
C10 C11 C16 C15 . . . . -179.4(2) ?
C3 C2 C18 O8 . . . . -150.3(2) ?
C1 C2 C18 O8 . . . . -31.8(3) ?
C10 C2 C18 O8 . . . . 87.6(3) ?
C3 C2 C18 O9 . . . . 31.3(2) ?
C1 C2 C18 O9 . . . . 149.86(19) ?
C10 C2 C18 O9 . . . . -90.7(2) ?
C7 C6 N1 O3 . . . . 4.6(4) ?
C5 C6 N1 O3 . . . . -177.1(3) ?
C7 C6 N1 O2 . . . . -175.9(3) ?
C5 C6 N1 O2 . . . . 2.4(4) ?
C7 C8 N2 O5 . . . . 171.1(2) ?
C1 C8 N2 O5 . . . . -2.4(3) ?
C7 C8 N2 O4 . . . . -8.0(3) ?
C1 C8 N2 O4 . . . . 178.4(2) ?
C5 C9 N3 O6 . . . . -162.6(4) ?
C1 C9 N3 O6 . . . . -40.0(4) ?
C5 C9 N3 O7 . . . . 20.2(4) ?
C1 C9 N3 O7 . . . . 142.8(3) ?
C24 C23 N4 C25 . . . . -63.4(4) ?
C24 C23 N4 C21 . . . . 166.6(3) ?
C26 C25 N4 C23 . . . . -65.5(4) ?
C26 C25 N4 C21 . . . . 63.3(4) ?
C22 C21 N4 C23 . . . . -168.0(3) ?
C22 C21 N4 C25 . . . . 61.9(4) ?
O8 C18 O9 C19 . . . . -2.8(4) ?
C2 C18 O9 C19 . . . . 175.5(2) ?
C20 C19 O9 C18 . . . . -159.9(3) ?
