#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/53/2205370.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_2205370
loop_
_publ_author_name
'K. Anitha'
'R. K. Rajaram'
_publ_section_title
;
 <small>DL</small>-Phenylalanine <small>DL</small>-phenylalaninium
 picrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o589
_journal_page_last               o591
_journal_paper_doi               10.1107/S1600536805003491
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H11 N O2 , C9 H12 N O2 + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C9 H11 N O2 , C9 H12 N O2 + , C6 H2 N3 O7 -'
_chemical_formula_sum            'C24 H25 N5 O11'
_chemical_formula_weight         559.49
_chemical_name_common
;
DL-phenylalanine DL-phenylalaninium picrate
;
_chemical_name_systematic
;
DL-Phenylalanine DL-phenylalaninium picrate
;
_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           SHELXL97
_cell_angle_alpha                113.04(2)
_cell_angle_beta                 94.93(4)
_cell_angle_gamma                105.23(3)
_cell_formula_units_Z            2
_cell_length_a                   7.333(3)
_cell_length_b                   13.737(3)
_cell_length_c                   15.381(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      8.4
_cell_volume                     1344.3(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       ω/2θ
_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  0.048
_diffrn_reflns_av_sigmaI/netI    0.143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method
'flotation, using a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.208
_refine_ls_R_factor_gt           0.062
_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)+(0.0907P)²+0.223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.188
_reflns_number_gt                1945
_reflns_number_total             4724
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6206.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        1344.2(9)
_cod_database_code               2205370
_cod_database_fobs_code          2205370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
C11 0.4139(6) 0.3356(4) 0.4255(3) 0.0445(12) Uani d . 1 C
C12 0.2714(6) 0.3364(4) 0.3477(3) 0.0396(11) Uani d . 1 C
H12 0.3387 0.3442 0.2973 0.047 Uiso calc R 1 H
C13 0.1045(7) 0.2256(4) 0.3024(3) 0.0528(13) Uani d . 1 C
H13A 0.1567 0.1667 0.2996 0.063 Uiso calc R 1 H
H13B 0.0150 0.2293 0.3456 0.063 Uiso calc R 1 H
C14 -0.0078(7) 0.1922(4) 0.2040(3) 0.0471(12) Uani d . 1 C
C15 -0.2067(8) 0.1684(4) 0.1856(5) 0.0715(17) Uani d . 1 C
H15 -0.2711 0.1800 0.2364 0.086 Uiso calc R 1 H
C16 -0.3104(10) 0.1274(5) 0.0918(7) 0.102(3) Uani d . 1 C
H16 -0.4442 0.1103 0.0795 0.122 Uiso calc R 1 H
C17 -0.2133(16) 0.1120(6) 0.0164(6) 0.112(3) Uani d . 1 C
H17 -0.2825 0.0845 -0.0465 0.134 Uiso calc R 1 H
C18 -0.0213(13) 0.1364(5) 0.0335(5) 0.096(2) Uani d . 1 C
H18 0.0428 0.1263 -0.0173 0.115 Uiso calc R 1 H
C19 0.0818(8) 0.1767(4) 0.1266(4) 0.0648(15) Uani d . 1 C
H19 0.2155 0.1940 0.1375 0.078 Uiso calc R 1 H
N11 0.2005(5) 0.4331(3) 0.3902(2) 0.0415(9) Uani d . 1 N
H11A 0.1181 0.4335 0.3444 0.062 Uiso calc R 1 H
H11B 0.3001 0.4963 0.4147 0.062 Uiso calc R 1 H
H11C 0.1408 0.4276 0.4369 0.062 Uiso calc R 1 H
O1A 0.4255(4) 0.3925(3) 0.5116(2) 0.0459(8) Uani d . 1 O
O1B 0.5107(5) 0.2705(3) 0.3912(2) 0.0756(11) Uani d . 1 O
C21 -0.1004(6) 0.3086(4) 0.5383(3) 0.0378(11) Uani d . 1 C
C22 0.0165(6) 0.2786(3) 0.6027(3) 0.0367(11) Uani d . 1 C
H22 -0.0551 0.2711 0.6520 0.044 Uiso calc R 1 H
C23 0.0475(7) 0.1673(4) 0.5456(3) 0.0482(12) Uani d . 1 C
H23A -0.0777 0.1104 0.5134 0.058 Uiso calc R 1 H
H23B 0.1163 0.1737 0.4960 0.058 Uiso calc R 1 H
C24 0.1573(7) 0.1298(4) 0.6052(4) 0.0520(13) Uani d . 1 C
C25 0.3428(9) 0.1278(5) 0.5949(6) 0.095(2) Uani d . 1 C
H25 0.3993 0.1510 0.5514 0.115 Uiso calc R 1 H
C26 0.4429(12) 0.0916(7) 0.6491(9) 0.151(4) Uani d . 1 C
H26 0.5659 0.0888 0.6409 0.181 Uiso calc R 1 H
C27 0.3641(18) 0.0599(8) 0.7146(9) 0.157(5) Uani d . 1 C
H27 0.4355 0.0380 0.7521 0.189 Uiso calc R 1 H
C28 0.1835(16) 0.0598(6) 0.7258(5) 0.117(3) Uani d . 1 C
H28 0.1294 0.0366 0.7698 0.141 Uiso calc R 1 H
C29 0.0792(9) 0.0950(4) 0.6706(4) 0.0719(17) Uani d . 1 C
H29 -0.0453 0.0950 0.6780 0.086 Uiso calc R 1 H
N22 0.2025(5) 0.3708(3) 0.6524(2) 0.0391(9) Uani d . 1 N
H22A 0.2727 0.3535 0.6907 0.059 Uiso calc R 1 H
H22B 0.1792 0.4335 0.6876 0.059 Uiso calc R 1 H
H22C 0.2672 0.3808 0.6085 0.059 Uiso calc R 1 H
O2A -0.0340(4) 0.3870(3) 0.5198(2) 0.0490(8) Uani d . 1 O
O2B -0.2769(5) 0.2407(3) 0.5056(3) 0.0639(10) Uani d . 1 O
H2B -0.3378 0.2606 0.4722 0.096 Uiso calc R 1 H
C1 0.1535(6) 0.4625(4) 0.1287(3) 0.0362(10) Uani d . 1 C
C2 0.1551(6) 0.4239(4) 0.0324(3) 0.0390(11) Uani d . 1 C
H2 0.2718 0.4400 0.0130 0.047 Uiso calc R 1 H
C3 -0.0131(6) 0.3617(4) -0.0360(3) 0.0367(10) Uani d . 1 C
C4 -0.1903(6) 0.3415(3) -0.0081(3) 0.0381(11) Uani d . 1 C
H4 -0.3053 0.3014 -0.0542 0.046 Uiso calc R 1 H
C5 -0.1915(6) 0.3817(4) 0.0882(3) 0.0357(10) Uani d . 1 C
C6 -0.0228(6) 0.4410(3) 0.1654(3) 0.0355(10) Uani d . 1 C
N2 -0.0100(6) 0.3220(3) -0.1370(3) 0.0519(11) Uani d . 1 N
N3 -0.3853(6) 0.3565(3) 0.1103(3) 0.0519(11) Uani d . 1 N
N1 0.3360(5) 0.5323(3) 0.1964(3) 0.0457(10) Uani d . 1 N
O4 0.1435(5) 0.3507(3) -0.1600(2) 0.0651(10) Uani d . 1 O
O5 -0.1613(5) 0.2660(4) -0.1961(2) 0.0846(13) Uani d . 1 O
O6 -0.5226(5) 0.2978(4) 0.0431(3) 0.0888(14) Uani d . 1 O
O7 -0.4014(5) 0.3921(3) 0.1936(3) 0.0766(12) Uani d . 1 O
O3 0.4633(5) 0.5818(3) 0.1678(3) 0.0723(11) Uani d . 1 O
O2 0.3608(5) 0.5411(3) 0.2786(2) 0.0698(11) Uani d . 1 O
O1 -0.0221(4) 0.4752(3) 0.2537(2) 0.0477(8) Uani d . 1 O
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
_geom_angle_publ_flag
O1A C11 O1B 126.0(4) y
O1A C11 C12 120.9(5) y
O1B C11 C12 113.1(4) y
N11 C12 C11 109.8(4) ?
N11 C12 C13 111.5(4) ?
C11 C12 C13 109.6(4) ?
N11 C12 H12 108.6 ?
C11 C12 H12 108.6 ?
C13 C12 H12 108.6 ?
C14 C13 C12 117.4(4) ?
C14 C13 H13A 108.0 ?
C12 C13 H13A 108.0 ?
C14 C13 H13B 108.0 ?
C12 C13 H13B 108.0 ?
H13A C13 H13B 107.2 ?
C19 C14 C15 117.6(5) ?
C19 C14 C13 120.8(4) ?
C15 C14 C13 121.4(5) ?
C14 C15 C16 120.4(6) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C17 C16 C15 119.6(7) ?
C17 C16 H16 120.2 ?
C15 C16 H16 120.2 ?
C18 C17 C16 120.5(7) ?
C18 C17 H17 119.7 ?
C16 C17 H17 119.7 ?
C17 C18 C19 120.0(7) ?
C17 C18 H18 120.0 ?
C19 C18 H18 120.0 ?
C18 C19 C14 121.9(6) ?
C18 C19 H19 119.1 ?
C14 C19 H19 119.1 ?
C12 N11 H11A 109.5 ?
C12 N11 H11B 109.5 ?
H11A N11 H11B 109.5 ?
C12 N11 H11C 109.5 ?
H11A N11 H11C 109.5 ?
H11B N11 H11C 109.5 ?
O2A C21 O2B 125.3(4) y
O2A C21 C22 122.8(4) y
O2B C21 C22 111.9(4) y
N22 C22 C21 109.1(3) ?
N22 C22 C23 111.9(3) ?
C21 C22 C23 111.0(3) ?
N22 C22 H22 108.3 ?
C21 C22 H22 108.3 ?
C23 C22 H22 108.3 ?
C24 C23 C22 114.3(4) ?
C24 C23 H23A 108.7 ?
C22 C23 H23A 108.7 ?
C24 C23 H23B 108.7 ?
C22 C23 H23B 108.7 ?
H23A C23 H23B 107.6 ?
C29 C24 C25 118.2(5) ?
C29 C24 C23 121.8(5) ?
C25 C24 C23 120.0(5) ?
C26 C25 C24 119.9(8) ?
C26 C25 H25 120.0 ?
C24 C25 H25 120.0 ?
C27 C26 C25 120.7(9) ?
C27 C26 H26 119.6 ?
C25 C26 H26 119.6 ?
C28 C27 C26 120.8(9) ?
C28 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
C27 C28 C29 119.1(9) ?
C27 C28 H28 120.4 ?
C29 C28 H28 120.4 ?
C24 C29 C28 121.2(7) ?
C24 C29 H29 119.4 ?
C28 C29 H29 119.4 ?
C22 N22 H22A 109.5 ?
C22 N22 H22B 109.5 ?
H22A N22 H22B 109.5 ?
C22 N22 H22C 109.5 ?
H22A N22 H22C 109.5 ?
H22B N22 H22C 109.5 ?
C21 O2B H2B 109.5 ?
C2 C1 N1 117.4(4) ?
C2 C1 C6 123.2(4) ?
N1 C1 C6 119.3(4) ?
C1 C2 C3 120.8(4) ?
C1 C2 H2 119.6 ?
C3 C2 H2 119.6 ?
C2 C3 C4 120.3(4) ?
C2 C3 N2 120.3(4) ?
C4 C3 N2 119.3(4) ?
C5 C4 C3 118.7(4) ?
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
C4 C5 C6 125.4(4) ?
C4 C5 N3 114.7(4) ?
C6 C5 N3 120.0(4) ?
O1 C6 C5 125.9(4) ?
O1 C6 C1 122.6(4) ?
C5 C6 C1 111.4(4) ?
O5 N2 O4 122.6(4) ?
O5 N2 C3 118.9(4) ?
O4 N2 C3 118.4(4) ?
O7 N3 O6 122.7(4) ?
O7 N3 C5 119.4(4) ?
O6 N3 C5 117.8(4) ?
O2 N1 O3 121.5(4) ?
O2 N1 C1 120.8(4) ?
O3 N1 C1 117.7(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C11 O1A 1.227(5) y
C11 O1B 1.269(6) y
C11 C12 1.525(6) ?
C12 N11 1.485(5) ?
C12 C13 1.531(6) ?
C12 H12 0.9800 ?
C13 C14 1.492(6) ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 C19 1.379(7) ?
C14 C15 1.386(7) ?
C15 C16 1.389(9) ?
C15 H15 0.9300 ?
C16 C17 1.387(11) ?
C16 H16 0.9300 ?
C17 C18 1.335(11) ?
C17 H17 0.9300 ?
C18 C19 1.378(8) ?
C18 H18 0.9300 ?
C19 H19 0.9300 ?
N11 H11A 0.8900 ?
N11 H11B 0.8900 ?
N11 H11C 0.8900 ?
C21 O2A 1.211(5) y
C21 O2B 1.298(5) y
C21 C22 1.499(6) ?
C22 N22 1.484(5) ?
C22 C23 1.526(6) ?
C22 H22 0.9800 ?
C23 C24 1.488(6) ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C24 C29 1.377(7) ?
C24 C25 1.389(8) ?
C25 C26 1.376(10) ?
C25 H25 0.9300 ?
C26 C27 1.360(14) ?
C26 H26 0.9300 ?
C27 C28 1.350(13) ?
C27 H27 0.9300 ?
C28 C29 1.394(9) ?
C28 H28 0.9300 ?
C29 H29 0.9300 ?
N22 H22A 0.8900 ?
N22 H22B 0.8900 ?
N22 H22C 0.8900 ?
O2B H2B 0.8200 ?
C1 C2 1.366(5) ?
C1 N1 1.449(5) ?
C1 C6 1.461(5) ?
C2 C3 1.370(6) ?
C2 H2 0.9300 ?
C3 C4 1.396(6) ?
C3 N2 1.435(5) ?
C4 C5 1.365(5) ?
C4 H4 0.9300 ?
C5 C6 1.437(6) ?
C5 N3 1.474(5) ?
C6 O1 1.250(4) ?
N2 O5 1.217(5) ?
N2 O4 1.221(5) ?
N3 O7 1.209(4) ?
N3 O6 1.214(5) ?
N1 O2 1.216(4) ?
N1 O3 1.224(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
N11 H11A O1 . 0.89 2.01 2.875(4) 165
N11 H11B O1A 2_666 0.89 2.07 2.923(4) 159
N11 H11C O2A . 0.89 2.01 2.888(4) 168
N22 H22A O2 2_666 0.89 2.60 3.037(4) 111
N22 H22A O3 2_666 0.89 2.48 3.266(5) 148
N22 H22A O4 1_556 0.89 2.57 3.061(4) 116
N22 H22C O1A . 0.89 2.00 2.883(4) 174
N22 H22B O1 2_566 0.89 1.94 2.778(5) 156
N22 H22B O7 2_566 0.89 2.40 3.036(5) 129
O2B H2B O1B 1_455 0.82 1.67 2.473(5) 167
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
_geom_torsion_publ_flag
O1A C11 C12 N11 15.2(6) y
O1B C11 C12 N11 -166.0(4) y
O1A C11 C12 C13 -107.6(5) ?
O1B C11 C12 C13 71.2(5) ?
N11 C12 C13 C14 80.3(5) y
C11 C12 C13 C14 -157.9(4) ?
C12 C13 C14 C19 59.9(6) y
C12 C13 C14 C15 -124.4(5) y
C19 C14 C15 C16 1.9(8) ?
C13 C14 C15 C16 -173.9(5) ?
C14 C15 C16 C17 -1.1(9) ?
C15 C16 C17 C18 -0.1(11) ?
C16 C17 C18 C19 0.3(11) ?
C17 C18 C19 C14 0.5(9) ?
C15 C14 C19 C18 -1.6(8) ?
C13 C14 C19 C18 174.2(5) ?
O2A C21 C22 N22 11.3(6) y
O2B C21 C22 N22 -169.1(3) y
O2A C21 C22 C23 -112.5(5) ?
O2B C21 C22 C23 67.2(5) ?
N22 C22 C23 C24 59.8(5) y
C21 C22 C23 C24 -178.1(4) ?
C22 C23 C24 C29 69.7(6) y
C22 C23 C24 C25 -111.1(6) y
C29 C24 C25 C26 0.1(10) ?
C23 C24 C25 C26 -179.1(7) ?
C24 C25 C26 C27 -1.5(14) ?
C25 C26 C27 C28 2.1(17) ?
C26 C27 C28 C29 -1.3(15) ?
C25 C24 C29 C28 0.6(8) ?
C23 C24 C29 C28 179.8(5) ?
C27 C28 C29 C24 -0.1(11) ?
N1 C1 C2 C3 -177.0(4) ?
C6 C1 C2 C3 0.2(6) ?
C1 C2 C3 C4 3.1(6) ?
C1 C2 C3 N2 179.7(4) ?
C2 C3 C4 C5 -2.1(6) ?
N2 C3 C4 C5 -178.7(4) ?
C3 C4 C5 C6 -2.4(7) ?
C3 C4 C5 N3 179.7(4) ?
C4 C5 C6 O1 -177.8(4) ?
N3 C5 C6 O1 0.0(6) ?
C4 C5 C6 C1 5.1(6) ?
N3 C5 C6 C1 -177.1(4) ?
C2 C1 C6 O1 178.8(4) ?
N1 C1 C6 O1 -4.1(6) ?
C2 C1 C6 C5 -4.0(6) ?
N1 C1 C6 C5 173.1(4) ?
C2 C3 N2 O5 179.2(4) ?
C4 C3 N2 O5 -4.3(6) y
C2 C3 N2 O4 -4.4(6) y
C4 C3 N2 O4 172.2(4) ?
C4 C5 N3 O7 -177.4(4) ?
C6 C5 N3 O7 4.6(6) y
C4 C5 N3 O6 4.4(6) y
C6 C5 N3 O6 -173.6(4) ?
C2 C1 N1 O2 -156.9(4) ?
C6 C1 N1 O2 25.9(6) y
C2 C1 N1 O3 23.1(6) y
C6 C1 N1 O3 -154.2(4) ?
