#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016968.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_2016968
loop_
_publ_author_name
'Thanigaimani, Kaliyaperumal'
'Subashini, Annamalai'
'Muthiah, Packianathan Thomas'
'Lynch, Daniel E.'
'Butcher, Ray J.'
_publ_section_title
;
 Hydrogen-bonded supramolecular motifs in
 2-amino-4,6-dimethoxypyrimidinium picrate and pyrimethaminium picrate
 dimethyl sulfoxide solvate
;
_journal_coeditor_code           GZ3155
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o42
_journal_page_last               o45
_journal_paper_doi               10.1107/S0108270108044223
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H10 N3 O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H12 N6 O9'
_chemical_formula_weight         384.28
_chemical_name_common
;
2-amino-4,6-dimethoxypyrimidinium picrate
;
_chemical_name_systematic
;
2-amino-4,6-dimethoxypyrimidinium 2,4,6-trinitrophenolate
;
_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
_cell_angle_alpha                99.8200(10)
_cell_angle_beta                 100.7010(10)
_cell_angle_gamma                105.0950(10)
_cell_formula_units_Z            4
_cell_length_a                   8.8796(2)
_cell_length_b                   13.2847(3)
_cell_length_c                   14.1395(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     1539.68(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device
'Bruker--Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27465
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0522
_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)+(0.0323P)²+1.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                5725
_reflns_number_total             7048
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gz3155.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_database_code               2016968
_cod_database_fobs_code          2016968
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1A 0.51490(17) 0.80162(11) 0.49974(10) 0.0239(4) Uani . . 1.000
O O2A 0.24861(17) 0.97367(11) 0.70206(10) 0.0221(4) Uani . . 1.000
N N1A 0.38352(19) 0.86439(12) 0.75249(11) 0.0181(4) Uani . . 1.000
N N2A 0.5155(2) 0.75255(13) 0.81357(12) 0.0224(5) Uani . . 1.000
N N3A 0.51840(19) 0.77285(13) 0.65556(12) 0.0203(5) Uani . . 1.000
C C2A 0.4726(2) 0.79610(14) 0.73939(14) 0.0182(5) Uani . . 1.000
C C4A 0.4717(2) 0.81982(15) 0.58449(14) 0.0199(5) Uani . . 1.000
C C5A 0.3768(2) 0.88854(15) 0.59051(14) 0.0204(5) Uani . . 1.000
C C6A 0.3341(2) 0.91031(14) 0.67775(14) 0.0184(5) Uani . . 1.000
C C7A 0.6251(3) 0.73974(18) 0.49217(16) 0.0280(6) Uani . . 1.000
C C8A 0.1954(3) 1.02904(17) 0.62878(15) 0.0266(6) Uani . . 1.000
O O1B 0.97010(17) 0.28292(12) 1.24768(10) 0.0257(4) Uani . . 1.000
O O2B 0.76467(17) 0.47940(11) 1.03643(10) 0.0231(4) Uani . . 1.000
N N1B 0.90269(19) 0.36924(12) 0.99084(12) 0.0190(5) Uani . . 1.000
N N2B 1.0488(2) 0.26189(13) 0.93427(12) 0.0217(5) Uani . . 1.000
N N3B 1.0145(2) 0.26976(13) 1.09213(12) 0.0215(5) Uani . . 1.000
C C2B 0.9894(2) 0.29994(15) 1.00671(14) 0.0189(5) Uani . . 1.000
C C4B 0.9510(2) 0.31102(16) 1.16149(14) 0.0212(5) Uani . . 1.000
C C5B 0.8633(2) 0.38392(16) 1.15245(14) 0.0217(6) Uani . . 1.000
C C6B 0.8408(2) 0.41204(15) 1.06385(14) 0.0192(5) Uani . . 1.000
C C7B 1.0624(3) 0.20959(19) 1.26254(16) 0.0308(7) Uani . . 1.000
C C8B 0.6811(3) 0.52224(17) 1.10435(16) 0.0270(6) Uani . . 1.000
O O3A 0.40970(17) 0.87674(11) 0.94919(10) 0.0223(4) Uani . . 1.000
O O4A 0.2244(2) 0.99548(13) 0.89815(10) 0.0336(5) Uani . . 1.000
O O5A 0.1611(2) 1.09046(12) 1.01424(11) 0.0321(5) Uani . . 1.000
O O6A 0.16551(19) 1.00919(13) 1.32410(11) 0.0328(5) Uani . . 1.000
O O7A 0.28554(19) 0.89623(13) 1.36991(10) 0.0319(5) Uani . . 1.000
O O8A 0.6230(2) 0.77922(13) 1.17662(12) 0.0390(5) Uani . . 1.000
O O9A 0.52325(19) 0.72863(12) 1.01930(11) 0.0308(5) Uani . . 1.000
N N4A 0.21560(19) 1.01815(13) 0.98394(12) 0.0201(5) Uani . . 1.000
N N5A 0.2416(2) 0.94539(14) 1.30886(12) 0.0244(5) Uani . . 1.000
N N6A 0.5304(2) 0.78063(13) 1.10164(12) 0.0234(5) Uani . . 1.000
C C9A 0.3699(2) 0.89222(14) 1.02956(13) 0.0180(5) Uani . . 1.000
C C10A 0.2724(2) 0.96016(14) 1.05433(13) 0.0180(5) Uani . . 1.000
C C11A 0.2308(2) 0.97693(15) 1.14328(14) 0.0195(5) Uani . . 1.000
C C12A 0.2849(2) 0.92743(15) 1.21527(14) 0.0204(5) Uani . . 1.000
C C13A 0.3819(2) 0.86228(15) 1.20011(14) 0.0206(5) Uani . . 1.000
C C14A 0.4230(2) 0.84649(15) 1.11150(14) 0.0195(5) Uani . . 1.000
O O3B 0.89240(17) 0.35722(12) 0.79658(10) 0.0249(4) Uani . . 1.000
O O4B 0.6301(3) 0.42205(17) 0.81896(14) 0.0529(8) Uani . . 1.000
O O5B 0.6586(2) 0.56976(13) 0.76979(13) 0.0383(6) Uani . . 1.000
O O6B 0.6646(2) 0.51986(14) 0.42281(12) 0.0448(6) Uani . . 1.000
O O7B 0.80575(19) 0.42411(13) 0.36653(11) 0.0317(5) Uani . . 1.000
O O8B 1.02701(19) 0.21778(13) 0.55444(11) 0.0312(5) Uani . . 1.000
O O9B 1.0651(2) 0.24881(13) 0.71314(11) 0.0344(5) Uani . . 1.000
N N4B 0.6782(2) 0.48144(15) 0.76599(12) 0.0265(5) Uani . . 1.000
N N5B 0.7496(2) 0.46085(14) 0.43269(12) 0.0252(5) Uani . . 1.000
N N6B 1.00820(19) 0.26385(13) 0.63278(12) 0.0227(5) Uani . . 1.000
C C9B 0.8564(2) 0.37611(14) 0.71299(14) 0.0185(5) Uani . . 1.000
C C10B 0.7547(2) 0.44294(15) 0.69087(14) 0.0198(5) Uani . . 1.000
C C11B 0.7238(2) 0.47285(15) 0.60319(14) 0.0210(5) Uani . . 1.000
C C12B 0.7850(2) 0.43321(15) 0.52695(14) 0.0205(5) Uani . . 1.000
C C13B 0.8778(2) 0.36448(15) 0.53866(14) 0.0196(5) Uani . . 1.000
C C14B 0.9121(2) 0.33741(15) 0.62796(14) 0.0192(5) Uani . . 1.000
H H2A1 0.57240 0.70950 0.80760 0.0270 Uiso calc R 1.000
H H1A 0.35820 0.87870 0.80800 0.0220 Uiso calc R 1.000
H H2A2 0.48630 0.76730 0.86770 0.0270 Uiso calc R 1.000
H H7A1 0.64610 0.73270 0.42760 0.0420 Uiso calc R 1.000
H H7A2 0.57880 0.66990 0.50260 0.0420 Uiso calc R 1.000
H H7A3 0.72390 0.77530 0.54130 0.0420 Uiso calc R 1.000
H H5A 0.34460 0.91780 0.53790 0.0240 Uiso calc R 1.000
H H8A1 0.13450 1.07250 0.65450 0.0400 Uiso calc R 1.000
H H8A2 0.12910 0.97750 0.56990 0.0400 Uiso calc R 1.000
H H8A3 0.28710 1.07380 0.61340 0.0400 Uiso calc R 1.000
H H1B 0.88700 0.38600 0.93450 0.0230 Uiso calc R 1.000
H H5B 0.82280 0.41150 1.20380 0.0260 Uiso calc R 1.000
H H2B1 1.10340 0.21790 0.94230 0.0260 Uiso calc R 1.000
H H2B2 1.03290 0.28110 0.87910 0.0260 Uiso calc R 1.000
H H8B1 0.63080 0.56990 1.07660 0.0400 Uiso calc R 1.000
H H8B2 0.75640 0.56070 1.16600 0.0400 Uiso calc R 1.000
H H8B3 0.60060 0.46450 1.11550 0.0400 Uiso calc R 1.000
H H7B1 1.06670 0.19620 1.32750 0.0460 Uiso calc R 1.000
H H7B2 1.16950 0.24040 1.25620 0.0460 Uiso calc R 1.000
H H7B3 1.01240 0.14340 1.21380 0.0460 Uiso calc R 1.000
H H11A 0.16710 1.02100 1.15490 0.0230 Uiso calc R 1.000
H H13A 0.41810 0.83000 1.24940 0.0250 Uiso calc R 1.000
H H11B 0.66240 0.51920 0.59500 0.0250 Uiso calc R 1.000
H H13B 0.91640 0.33700 0.48640 0.0230 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
C4A O1A C7A . . . 118.07(16) no
C6A O2A C8A . . . 116.82(16) no
C4B O1B C7B . . . 118.15(16) no
C6B O2B C8B . . . 117.07(16) no
C2A N1A C6A . . . 120.27(16) yes
C2A N3A C4A . . . 116.36(17) yes
C2A N1A H1A . . . 120.00 no
C6A N1A H1A . . . 120.00 no
C2A N2A H2A1 . . . 120.00 no
C2A N2A H2A2 . . . 120.00 no
H2A1 N2A H2A2 . . . 120.00 no
C2B N1B C6B . . . 120.44(16) yes
C2B N3B C4B . . . 116.42(18) yes
C6B N1B H1B . . . 120.00 no
C2B N1B H1B . . . 120.00 no
C2B N2B H2B1 . . . 120.00 no
H2B1 N2B H2B2 . . . 120.00 no
C2B N2B H2B2 . . . 120.00 no
O4A N4A O5A . . . 122.05(17) no
O4A N4A C10A . . . 120.06(17) no
O5A N4A C10A . . . 117.88(16) no
O6A N5A C12A . . . 118.81(17) no
O6A N5A O7A . . . 123.62(17) no
O7A N5A C12A . . . 117.57(17) no
O8A N6A C14A . . . 117.93(17) no
O8A N6A O9A . . . 122.85(19) no
O9A N6A C14A . . . 119.23(17) no
O4B N4B O5B . . . 123.5(2) no
O4B N4B C10B . . . 118.6(2) no
O5B N4B C10B . . . 117.79(18) no
O6B N5B C12B . . . 118.27(17) no
O7B N5B C12B . . . 118.31(17) no
O6B N5B O7B . . . 123.42(18) no
O8B N6B O9B . . . 122.55(18) no
O9B N6B C14B . . . 119.59(17) no
O8B N6B C14B . . . 117.86(16) no
N1A C2A N2A . . . 117.92(17) no
N1A C2A N3A . . . 122.45(17) no
N2A C2A N3A . . . 119.63(18) no
O1A C4A N3A . . . 119.61(17) no
O1A C4A C5A . . . 115.34(17) no
N3A C4A C5A . . . 125.05(18) no
C4A C5A C6A . . . 116.34(17) no
N1A C6A C5A . . . 119.50(17) no
O2A C6A C5A . . . 127.78(18) no
O2A C6A N1A . . . 112.72(16) no
C6A C5A H5A . . . 122.00 no
C4A C5A H5A . . . 122.00 no
O1A C7A H7A1 . . . 109.00 no
H7A1 C7A H7A2 . . . 109.00 no
O1A C7A H7A2 . . . 110.00 no
H7A2 C7A H7A3 . . . 109.00 no
O1A C7A H7A3 . . . 109.00 no
H7A1 C7A H7A3 . . . 109.00 no
O2A C8A H8A2 . . . 109.00 no
O2A C8A H8A3 . . . 110.00 no
H8A1 C8A H8A3 . . . 109.00 no
H8A2 C8A H8A3 . . . 110.00 no
O2A C8A H8A1 . . . 109.00 no
H8A1 C8A H8A2 . . . 109.00 no
N1B C2B N3B . . . 122.09(17) no
N1B C2B N2B . . . 118.18(17) no
N2B C2B N3B . . . 119.73(18) no
O1B C4B N3B . . . 119.22(18) no
N3B C4B C5B . . . 125.39(18) no
O1B C4B C5B . . . 115.39(17) no
C4B C5B C6B . . . 115.91(17) no
N1B C6B C5B . . . 119.72(18) no
O2B C6B C5B . . . 128.18(18) no
O2B C6B N1B . . . 112.10(16) no
C6B C5B H5B . . . 122.00 no
C4B C5B H5B . . . 122.00 no
H7B1 C7B H7B2 . . . 109.00 no
H7B2 C7B H7B3 . . . 109.00 no
O1B C7B H7B1 . . . 109.00 no
O1B C7B H7B2 . . . 109.00 no
H7B1 C7B H7B3 . . . 110.00 no
O1B C7B H7B3 . . . 109.00 no
O2B C8B H8B1 . . . 109.00 no
O2B C8B H8B2 . . . 110.00 no
H8B1 C8B H8B3 . . . 109.00 no
H8B2 C8B H8B3 . . . 109.00 no
O2B C8B H8B3 . . . 109.00 no
H8B1 C8B H8B2 . . . 109.00 no
C10A C9A C14A . . . 111.85(16) no
O3A C9A C10A . . . 124.91(17) no
O3A C9A C14A . . . 123.19(17) no
N4A C10A C11A . . . 115.75(17) no
C9A C10A C11A . . . 124.16(17) no
N4A C10A C9A . . . 120.06(16) no
C10A C11A C12A . . . 119.15(18) no
N5A C12A C13A . . . 119.39(17) no
C11A C12A C13A . . . 121.49(18) no
N5A C12A C11A . . . 119.12(17) no
C12A C13A C14A . . . 118.85(18) no
C9A C14A C13A . . . 124.46(18) no
N6A C14A C13A . . . 116.17(17) no
N6A C14A C9A . . . 119.36(16) no
C10A C11A H11A . . . 120.00 no
C12A C11A H11A . . . 120.00 no
C14A C13A H13A . . . 121.00 no
C12A C13A H13A . . . 121.00 no
O3B C9B C10B . . . 123.01(17) no
O3B C9B C14B . . . 125.19(18) no
C10B C9B C14B . . . 111.79(16) no
N4B C10B C9B . . . 118.81(17) no
N4B C10B C11B . . . 116.48(17) no
C9B C10B C11B . . . 124.71(17) no
C10B C11B C12B . . . 119.03(18) no
N5B C12B C11B . . . 120.02(17) no
N5B C12B C13B . . . 119.01(17) no
C11B C12B C13B . . . 120.95(18) no
C12B C13B C14B . . . 119.57(18) no
N6B C14B C9B . . . 120.55(16) no
N6B C14B C13B . . . 115.63(17) no
C9B C14B C13B . . . 123.81(18) no
C10B C11B H11B . . . 120.00 no
C12B C11B H11B . . . 121.00 no
C12B C13B H13B . . . 120.00 no
C14B C13B H13B . . . 120.00 no
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
O1A C4A . . 1.327(2) no
O1A C7A . . 1.440(3) no
O2A C6A . . 1.317(2) no
O2A C8A . . 1.448(3) no
O1B C7B . . 1.445(3) no
O1B C4B . . 1.328(2) no
O2B C6B . . 1.321(2) no
O2B C8B . . 1.447(3) no
O3A C9A . . 1.251(2) yes
O4A N4A . . 1.221(2) yes
O5A N4A . . 1.233(2) yes
O6A N5A . . 1.229(3) yes
O7A N5A . . 1.234(2) yes
O8A N6A . . 1.221(2) yes
O9A N6A . . 1.230(2) yes
O3B C9B . . 1.251(2) yes
O4B N4B . . 1.229(3) yes
O5B N4B . . 1.224(3) yes
O6B N5B . . 1.229(3) yes
O7B N5B . . 1.227(2) yes
O8B N6B . . 1.233(2) yes
O9B N6B . . 1.226(2) yes
N1A C2A . . 1.362(3) yes
N1A C6A . . 1.367(2) yes
N2A C2A . . 1.324(3) no
N3A C4A . . 1.329(3) yes
N3A C2A . . 1.336(3) yes
N1A H1A . . 0.8600 no
N2A H2A1 . . 0.8600 no
N2A H2A2 . . 0.8600 no
N1B C6B . . 1.365(3) yes
N1B C2B . . 1.366(3) yes
N2B C2B . . 1.321(3) no
N3B C2B . . 1.335(3) yes
N3B C4B . . 1.328(3) yes
N1B H1B . . 0.8600 no
N2B H2B1 . . 0.8600 no
N2B H2B2 . . 0.8600 no
N4A C10A . . 1.455(2) no
N5A C12A . . 1.444(3) no
N6A C14A . . 1.462(3) no
N4B C10B . . 1.454(3) no
N5B C12B . . 1.443(3) no
N6B C14B . . 1.457(3) no
C4A C5A . . 1.397(3) no
C5A C6A . . 1.363(3) no
C5A H5A . . 0.9300 no
C7A H7A2 . . 0.9600 no
C7A H7A1 . . 0.9600 no
C7A H7A3 . . 0.9600 no
C8A H8A3 . . 0.9600 no
C8A H8A1 . . 0.9600 no
C8A H8A2 . . 0.9600 no
C4B C5B . . 1.400(3) no
C5B C6B . . 1.362(3) no
C5B H5B . . 0.9300 no
C7B H7B3 . . 0.9600 no
C7B H7B2 . . 0.9600 no
C7B H7B1 . . 0.9600 no
C8B H8B3 . . 0.9600 no
C8B H8B2 . . 0.9600 no
C8B H8B1 . . 0.9600 no
C9A C14A . . 1.456(3) no
C9A C10A . . 1.449(3) no
C10A C11A . . 1.374(3) no
C11A C12A . . 1.382(3) no
C12A C13A . . 1.389(3) no
C13A C14A . . 1.366(3) no
C11A H11A . . 0.9300 no
C13A H13A . . 0.9300 no
C9B C10B . . 1.452(3) no
C9B C14B . . 1.448(3) no
C10B C11B . . 1.367(3) no
C11B C12B . . 1.381(3) no
C12B C13B . . 1.390(3) no
C13B C14B . . 1.373(3) no
C11B H11B . . 0.9300 no
C13B H13B . . 0.9300 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
O1A O7A 3.135(2) . 1_554 no
O1B N1A 3.238(2) . 2_667 no
O1B O7B 3.120(2) . 1_556 no
O2A O8A 3.228(2) . 2_677 no
O2A C7B 3.351(3) . 2_667 no
O2A O4A 2.792(2) . . no
O2A C13A 3.315(2) . 2_677 no
O2B O4B 2.971(2) . . no
O2B C2B 3.392(2) . 2_767 no
O2B O9A 3.102(2) . 2_667 no
O2B N1B 3.242(2) . 2_767 no
O3A O4A 2.649(2) . . no
O3A C2A 3.178(2) . . no
O3A N2A 2.771(2) . . no
O3A O9A 2.683(2) . . no
O3A N1A 2.720(2) . . no
O3A C10A 3.093(2) . 2_677 no
O3A N4A 2.903(2) . . no
O3A N6A 2.867(2) . . no
O3A O3A 3.188(2) . 2_677 no
O3A N4A 3.143(2) . 2_677 no
O3A C4B 3.402(2) . 2_667 no
O3A C9A 3.111(2) . 2_677 no
O3B C13A 3.291(3) . 2_667 no
O3B N4B 2.846(2) . . no
O3B N2B 2.842(2) . . no
O3B C6B 3.365(2) . 2_767 no
O3B N1B 2.707(2) . . no
O3B N6B 2.920(2) . . no
O3B C2B 3.211(2) . . no
O3B O4B 2.737(3) . . no
O3B O9B 2.657(2) . . no
O4A O2A 2.792(2) . . no
O4A N6A 3.195(2) . 2_677 no
O4A C9A 3.400(3) . 2_677 no
O4A C14A 3.326(3) . 2_677 no
O4A O3A 2.649(2) . . no
O4A N1A 3.226(2) . . no
O4A C7B 3.346(3) . 2_667 no
O4B O8A 3.030(3) . 2_667 no
O4B O3B 2.737(3) . . no
O4B O2B 2.971(2) . . no
O4B C8B 3.356(4) . 2_667 no
O4B N6A 3.189(3) . 2_667 no
O5A O5A 3.128(2) . 2_577 no
O5A N2B 3.017(2) . 1_465 no
O5A N3B 3.136(2) . 1_465 no
O5B C4B 3.292(3) . 2_767 no
O5B N2A 3.047(3) . . no
O5B N3B 3.168(2) . 2_767 no
O6A C7B 3.232(3) . 1_465 no
O6A C4A 3.294(3) . 2_677 no
O6A C8A 3.322(3) . 2_577 no
O6B C7A 3.050(3) . . no
O7A C5A 3.100(2) . 1_556 no
O7A N6B 2.894(2) . 2_667 no
O7A O9B 3.087(2) . 2_667 no
O7A O1A 3.135(2) . 1_556 no
O7A C14B 3.151(3) . 2_667 no
O7A C9B 3.418(2) . 2_667 no
O7B O1B 3.120(2) . 1_554 no
O7B C5B 3.142(2) . 1_554 no
O7B C2A 3.206(3) . 2_666 no
O7B C13B 3.284(3) . 2_766 no
O8A O2A 3.228(2) . 2_677 no
O8A O4B 3.030(3) . 2_667 no
O8A O9B 3.061(3) . 2_767 no
O8A C8A 3.238(3) . 2_677 no
O8B C7A 3.205(3) . 2_766 no
O9A C6B 3.165(3) . 2_667 no
O9A N2A 2.970(2) . . no
O9A C8B 3.338(3) . 2_667 no
O9A O3A 2.683(2) . . no
O9A O2B 3.102(2) . 2_667 no
O9B O8A 3.061(3) . 2_767 no
O9B N5A 3.150(3) . 2_667 no
O9B O3B 2.657(2) . . no
O9B O7A 3.087(2) . 2_667 no
O9B N2B 3.134(2) . . no
O3A H2A2 2.0300 . . no
O3A H1A 1.9700 . . no
O3B H2B2 2.1100 . . no
O3B H1B 1.9300 . . no
O4A H7B3 2.4700 . 2_667 no
O4A H1A 2.5100 . . no
O4B H1B 2.7500 . . no
O5A H2B1 2.2400 . 1_465 no
O5A H11A 2.3300 . . no
O5B H7B2 2.7100 . 2_767 no
O5B H2A1 2.2100 . . no
O5B H11B 2.4600 . . no
O6A H7B1 2.8400 . 1_465 no
O6A H11A 2.4300 . . no
O6A H8A1 2.7000 . 2_577 no
O6B H7A1 2.8600 . . no
O6B H7A2 2.4800 . . no
O6B H11B 2.7700 . 2_666 no
O6B H11B 2.4400 . . no
O7A H5A 2.2900 . 1_556 no
O7A H13A 2.4200 . . no
O7B H5B 2.3100 . 1_554 no
O7B H13B 2.4100 . . no
O8A H13A 2.4300 . . no
O8A H8A1 2.9100 . 2_677 no
O8B H13B 2.3200 . . no
O8B H7A1 2.7600 . 2_766 no
O8B H8A1 2.8300 . 1_645 no
O8B H8A2 2.7200 . 2_666 no
O8B H7A3 2.7900 . 2_766 no
O9A H8B3 2.7400 . 2_667 no
O9A H8B1 2.7100 . . no
O9A H2A2 2.2700 . . no
O9B H8A1 2.6100 . 1_645 no
O9B H2B2 2.4000 . . no
O9B H8B2 2.7000 . 2_767 no
N1A C12A 3.370(3) . 2_677 no
N1A O4A 3.226(2) . . no
N1A O1B 3.238(2) . 2_667 no
N1A O3A 2.720(2) . . no
N1A C11A 3.413(3) . 2_677 no
N1B O3B 2.707(2) . . no
N1B C14A 3.374(3) . 2_667 no
N1B O2B 3.242(2) . 2_767 no
N2A O5B 3.047(3) . . no
N2A O9A 2.970(2) . . no
N2A O3A 2.771(2) . . no
N2B C11A 3.336(3) . 2_667 no
N2B C12A 3.399(3) . 2_667 no
N2B O5A 3.017(2) . 1_645 no
N2B O9B 3.134(2) . . no
N2B C8B 3.422(3) . 2_767 no
N2B O3B 2.842(2) . . no
N3A N5B 3.254(2) . 2_666 no
N3B O5A 3.136(2) . 1_645 no
N3B O5B 3.168(2) . 2_767 no
N4A O3A 2.903(2) . . no
N4A O3A 3.143(2) . 2_677 no
N4B O3B 2.846(2) . . no
N5A C4A 3.364(3) . 2_677 no
N5A O9B 3.150(3) . 2_667 no
N5A C5A 3.409(3) . 2_677 no
N5B C13B 3.417(3) . 2_766 no
N5B N3A 3.254(2) . 2_666 no
N6A O4B 3.189(3) . 2_667 no
N6A O4A 3.195(2) . 2_677 no
N6A O3A 2.867(2) . . no
N6B O7A 2.894(2) . 2_667 no
N6B O3B 2.920(2) . . no
N3A H7B2 2.8800 . 2_767 no
N3A H7A3 2.6500 . . no
N3A H7A2 2.5800 . . no
N3B H7B3 2.6000 . . no
N3B H7B2 2.6100 . . no
C2A O3A 3.178(2) . . no
C2A O7B 3.206(3) . 2_666 no
C2A C11A 3.364(3) . 2_677 no
C2B C10A 3.485(3) . 2_667 no
C2B C14A 3.591(3) . 2_667 no
C2B O2B 3.392(2) . 2_767 no
C2B C9A 3.415(3) . 2_667 no
C2B O3B 3.211(2) . . no
C4A C13B 3.353(3) . 2_666 no
C4A C12B 3.442(3) . 2_666 no
C4A O6A 3.294(3) . 2_677 no
C4A N5A 3.364(3) . 2_677 no
C4B O5B 3.292(3) . 2_767 no
C4B O3A 3.402(2) . 2_667 no
C5A O7A 3.100(2) . 1_554 no
C5A N5A 3.409(3) . 2_677 no
C5A C13B 3.487(3) . 2_666 no
C5B O7B 3.142(2) . 1_556 no
C5B C9B 3.467(3) . 2_767 no
C6A C12A 3.401(3) . 2_677 no
C6A C13A 3.332(3) . 2_677 no
C6B O3B 3.365(2) . 2_767 no
C6B O9A 3.165(3) . 2_667 no
C7A O8B 3.205(3) . 2_766 no
C7A O6B 3.050(3) . . no
C7A C11B 3.462(3) . 2_666 no
C7B O4A 3.346(3) . 2_667 no
C7B O6A 3.232(3) . 1_645 no
C7B O2A 3.351(3) . 2_667 no
C8A O6A 3.322(3) . 2_577 no
C8A O8A 3.238(3) . 2_677 no
C8B N2B 3.422(3) . 2_767 no
C8B O9A 3.338(3) . 2_667 no
C8B O4B 3.356(4) . 2_667 no
C9A C9A 3.511(3) . 2_677 no
C9A C2B 3.415(3) . 2_667 no
C9A O4A 3.400(3) . 2_677 no
C9A O3A 3.111(2) . 2_677 no
C9B C5B 3.467(3) . 2_767 no
C9B O7A 3.418(2) . 2_667 no
C10A O3A 3.093(2) . 2_677 no
C10A C2B 3.485(3) . 2_667 no
C11A N2B 3.336(3) . 2_667 no
C11A C2A 3.364(3) . 2_677 no
C11A N1A 3.413(3) . 2_677 no
C11B C7A 3.462(3) . 2_666 no
C12A N2B 3.399(3) . 2_667 no
C12A N1A 3.370(3) . 2_677 no
C12A C6A 3.401(3) . 2_677 no
C12B C4A 3.442(3) . 2_666 no
C13A C6A 3.332(3) . 2_677 no
C13A O3B 3.291(3) . 2_667 no
C13A O2A 3.315(2) . 2_677 no
C13B C4A 3.353(3) . 2_666 no
C13B O7B 3.284(3) . 2_766 no
C13B N5B 3.417(3) . 2_766 no
C13B C5A 3.487(3) . 2_666 no
C14A O4A 3.326(3) . 2_677 no
C14A C2B 3.591(3) . 2_667 no
C14A N1B 3.374(3) . 2_667 no
C14B O7A 3.151(3) . 2_667 no
C5A H8A3 2.7600 . . no
C5A H8A2 2.7500 . . no
C5B H8B2 2.7400 . . no
C5B H8B3 2.8100 . . no
C7B H7A3 3.0000 . 2_767 no
C8A H5A 2.5700 . . no
C8B H5B 2.6000 . . no
C8B H2B2 3.0700 . 2_767 no
C9A H1A 3.0900 . . no
C9A H2A2 3.0900 . . no
C9B H1B 3.0700 . . no
C11B H7A2 2.8200 . 2_666 no
C12B H7A2 3.0800 . 2_666 no
H2A1 O5B 2.2100 . . no
H2A1 H7B2 2.5900 . 2_767 no
H1A H2A2 2.2700 . . no
H1A O3A 1.9700 . . no
H1A C9A 3.0900 . . no
H1A O4A 2.5100 . . no
H1B H2B2 2.2800 . . no
H1B O3B 1.9300 . . no
H1B O4B 2.7500 . . no
H1B C9B 3.0700 . . no
H2A2 O9A 2.2700 . . no
H2A2 C9A 3.0900 . . no
H2A2 O3A 2.0300 . . no
H2A2 H1A 2.2700 . . no
H7A1 O8B 2.7600 . 2_766 no
H7A1 O6B 2.8600 . . no
H7A2 C11B 2.8200 . 2_666 no
H7A2 N3A 2.5800 . . no
H7A2 O6B 2.4800 . . no
H7A2 C12B 3.0800 . 2_666 no
H7A3 O8B 2.7900 . 2_766 no
H7A3 N3A 2.6500 . . no
H7A3 H7B1 2.2700 . 2_767 no
H7A3 C7B 3.0000 . 2_767 no
H5A H8A2 2.3400 . . no
H5A H8A3 2.3900 . . no
H5A C8A 2.5700 . . no
H5A O7A 2.2900 . 1_554 no
H5B C8B 2.6000 . . no
H5B O7B 2.3100 . 1_556 no
H5B H8B3 2.4600 . . no
H5B H8B2 2.3300 . . no
H8A1 O8B 2.8300 . 1_465 no
H8A1 O9B 2.6100 . 1_465 no
H8A1 O8A 2.9100 . 2_677 no
H8A1 O6A 2.7000 . 2_577 no
H8A2 O8B 2.7200 . 2_666 no
H8A2 H5A 2.3400 . . no
H8A2 C5A 2.7500 . . no
H8A3 H5A 2.3900 . . no
H8A3 C5A 2.7600 . . no
H2B1 O5A 2.2400 . 1_645 no
H2B2 H1B 2.2800 . . no
H2B2 C8B 3.0700 . 2_767 no
H2B2 O3B 2.1100 . . no
H2B2 O9B 2.4000 . . no
H8B1 O9A 2.7100 . . no
H11A O5A 2.3300 . . no
H11A O6A 2.4300 . . no
H11A H7B3 2.5200 . 1_465 no
H11B O6B 2.7700 . 2_666 no
H11B O5B 2.4600 . . no
H11B O6B 2.4400 . . no
H8B2 C5B 2.7400 . . no
H8B2 H5B 2.3300 . . no
H8B2 O9B 2.7000 . 2_767 no
H8B3 O9A 2.7400 . 2_667 no
H8B3 H5B 2.4600 . . no
H8B3 C5B 2.8100 . . no
H13A O8A 2.4300 . . no
H13A O7A 2.4200 . . no
H13B O7B 2.4100 . . no
H13B O8B 2.3200 . . no
H7B1 O6A 2.8400 . 1_645 no
H7B1 H7A3 2.2700 . 2_767 no
H7B2 O5B 2.7100 . 2_767 no
H7B2 N3A 2.8800 . 2_767 no
H7B2 H2A1 2.5900 . 2_767 no
H7B2 N3B 2.6100 . . no
H7B3 H11A 2.5200 . 1_645 no
H7B3 O4A 2.4700 . 2_667 no
H7B3 N3B 2.6000 . . 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
N2A H2A1 O5B . 0.8600 2.2100 3.047(3) 165.00 yes
N1A H1A O3A . 0.8600 1.9700 2.720(2) 145.00 yes
N1A H1A O4A . 0.8600 2.5100 3.226(2) 142.00 yes
N1B H1B O3B . 0.8600 1.9300 2.707(2) 149.00 yes
N2A H2A2 O3A . 0.8600 2.0300 2.771(2) 143.00 yes
N2A H2A2 O9A . 0.8600 2.2700 2.970(2) 138.00 yes
N2B H2B1 O5A 1_645 0.8600 2.2400 3.017(2) 151.00 yes
N2B H2B2 O3B . 0.8600 2.1100 2.842(2) 142.00 yes
N2B H2B2 O9B . 0.8600 2.4000 3.134(2) 144.00 yes
C7A H7A2 O6B . 0.9600 2.4800 3.050(3) 118.00 yes
C5A H5A O7A 1_554 0.9300 2.2900 3.100(2) 146.00 yes
C5B H5B O7B 1_556 0.9300 2.3100 3.142(2) 148.00 yes
C13B H13B O8B . 0.9300 2.3200 2.643(3) 100.00 yes
C7B H7B3 O4A 2_667 0.9600 2.4700 3.346(3) 152.00 yes
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
C7A O1A C4A N3A . . . . -6.2(3) no
C7A O1A C4A C5A . . . . 174.24(18) no
C8A O2A C6A N1A . . . . 177.91(17) no
C8A O2A C6A C5A . . . . -1.3(3) no
C7B O1B C4B C5B . . . . -178.73(18) no
C7B O1B C4B N3B . . . . 1.1(3) no
C8B O2B C6B N1B . . . . 174.40(17) no
C8B O2B C6B C5B . . . . -6.3(3) no
C6A N1A C2A N3A . . . . 1.5(3) no
C2A N1A C6A O2A . . . . 179.66(16) no
C2A N1A C6A C5A . . . . -1.0(3) no
C6A N1A C2A N2A . . . . -179.05(17) no
C4A N3A C2A N1A . . . . -0.3(3) no
C4A N3A C2A N2A . . . . -179.68(18) no
C2A N3A C4A O1A . . . . 179.01(17) no
C2A N3A C4A C5A . . . . -1.5(3) no
C6B N1B C2B N2B . . . . -179.02(18) no
C6B N1B C2B N3B . . . . 1.3(3) no
C2B N1B C6B O2B . . . . 178.21(17) no
C2B N1B C6B C5B . . . . -1.2(3) no
C2B N3B C4B C5B . . . . -1.1(3) no
C4B N3B C2B N1B . . . . -0.2(3) no
C4B N3B C2B N2B . . . . -179.86(18) no
C2B N3B C4B O1B . . . . 179.13(18) no
O5A N4A C10A C11A . . . . 12.5(3) no
O5A N4A C10A C9A . . . . -165.94(18) no
O4A N4A C10A C11A . . . . -168.31(18) no
O4A N4A C10A C9A . . . . 13.2(3) no
O6A N5A C12A C11A . . . . -4.2(3) no
O7A N5A C12A C11A . . . . 176.75(18) no
O6A N5A C12A C13A . . . . 174.82(19) no
O7A N5A C12A C13A . . . . -4.3(3) no
O9A N6A C14A C9A . . . . -29.8(3) no
O8A N6A C14A C13A . . . . -28.0(3) no
O9A N6A C14A C13A . . . . 151.42(19) no
O8A N6A C14A C9A . . . . 150.80(19) no
O4B N4B C10B C11B . . . . 143.1(2) no
O4B N4B C10B C9B . . . . -36.6(3) no
O5B N4B C10B C9B . . . . 146.74(19) no
O5B N4B C10B C11B . . . . -33.5(3) no
O6B N5B C12B C13B . . . . 178.48(19) no
O7B N5B C12B C11B . . . . -179.90(19) no
O6B N5B C12B C11B . . . . 0.0(3) no
O7B N5B C12B C13B . . . . -1.4(3) no
O8B N6B C14B C9B . . . . 166.64(18) no
O8B N6B C14B C13B . . . . -12.3(3) no
O9B N6B C14B C13B . . . . 168.64(18) no
O9B N6B C14B C9B . . . . -12.4(3) no
O1A C4A C5A C6A . . . . -178.55(17) no
N3A C4A C5A C6A . . . . 2.0(3) no
C4A C5A C6A N1A . . . . -0.6(3) no
C4A C5A C6A O2A . . . . 178.61(19) no
O1B C4B C5B C6B . . . . -179.02(18) no
N3B C4B C5B C6B . . . . 1.2(3) no
C4B C5B C6B N1B . . . . 0.0(3) no
C4B C5B C6B O2B . . . . -179.27(19) no
O3A C9A C10A N4A . . . . -1.2(3) no
O3A C9A C14A C13A . . . . 179.79(19) no
C10A C9A C14A N6A . . . . -176.52(16) no
C10A C9A C14A C13A . . . . 2.1(3) no
O3A C9A C10A C11A . . . . -179.48(19) no
C14A C9A C10A N4A . . . . 176.45(16) no
C14A C9A C10A C11A . . . . -1.9(3) no
O3A C9A C14A N6A . . . . 1.2(3) no
N4A C10A C11A C12A . . . . -177.85(17) no
C9A C10A C11A C12A . . . . 0.5(3) no
C10A C11A C12A N5A . . . . 179.79(18) no
C10A C11A C12A C13A . . . . 0.8(3) no
N5A C12A C13A C14A . . . . -179.54(18) no
C11A C12A C13A C14A . . . . -0.6(3) no
C12A C13A C14A C9A . . . . -1.0(3) no
C12A C13A C14A N6A . . . . 177.66(17) no
O3B C9B C10B N4B . . . . -6.2(3) no
O3B C9B C10B C11B . . . . 174.15(19) no
C14B C9B C10B N4B . . . . 175.18(17) no
C14B C9B C10B C11B . . . . -4.5(3) no
O3B C9B C14B N6B . . . . 5.0(3) no
O3B C9B C14B C13B . . . . -176.17(19) no
C10B C9B C14B N6B . . . . -176.42(17) no
C10B C9B C14B C13B . . . . 2.5(3) no
N4B C10B C11B C12B . . . . -175.99(18) no
C9B C10B C11B C12B . . . . 3.7(3) no
C10B C11B C12B N5B . . . . 177.97(18) no
C10B C11B C12B C13B . . . . -0.5(3) no
N5B C12B C13B C14B . . . . -179.89(18) no
C11B C12B C13B C14B . . . . -1.4(3) no
C12B C13B C14B N6B . . . . 179.19(17) no
C12B C13B C14B C9B . . . . 0.3(3) no
