#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220640.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_2220640
loop_
_publ_author_name
'Vembu, Nagarajan'
'Fronczek, Frank R.'
_publ_section_title
;
 Morpholinium 2,4,6-trinitrophenolate
;
_journal_coeditor_code           SJ2568
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o156
_journal_page_last               o157
_journal_paper_doi               10.1107/S1600536808042657
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H10 N O +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C4 H10 N O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C10 H12 N4 O8'
_chemical_formula_weight         316.24
_chemical_melting_point          418
_chemical_name_common            'Morpholinium picrate'
_chemical_name_systematic
;
Morpholinium 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.292(4)
_cell_angle_beta                 98.604(4)
_cell_angle_gamma                107.589(4)
_cell_formula_units_Z            4
_cell_length_a                   8.3179(5)
_cell_length_b                   9.5733(5)
_cell_length_c                   16.8451(10)
_cell_measurement_reflns_used    9038
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      70.3
_cell_measurement_theta_min      2.6
_cell_volume                     1261.00(13)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14930
_diffrn_reflns_theta_full        70.38
_diffrn_reflns_theta_max         70.38
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.0031(2)
_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   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0286
_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)+(0.0404P)²+0.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4172
_reflns_number_total             4520
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2568.cif
_cod_data_source_block           I
_cod_database_code               2220640
_cod_database_fobs_code          2220640
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
C C1A 1.09611(17) 0.49974(13) -0.12320(7) 0.0127(3) Uani d . 1 . .
C C2A 1.25008(16) 0.60126(14) -0.07769(7) 0.0132(3) Uani d . 1 . .
C C3A 1.25234(17) 0.72107(14) -0.03028(7) 0.0136(3) Uani d . 1 . .
C C4A 1.10041(17) 0.74600(14) -0.02152(7) 0.0133(3) Uani d . 1 . .
C C5A 0.94390(17) 0.65574(14) -0.06295(7) 0.0132(3) Uani d . 1 . .
C C6A 0.94588(16) 0.53913(14) -0.11109(7) 0.0130(3) Uani d . 1 . .
O O7A 1.09018(12) 0.39624(10) -0.17139(5) 0.0155(2) Uani d . 1 . .
N N8A 1.41454(14) 0.58076(12) -0.08198(6) 0.0147(2) Uani d . 1 . .
O O9A 1.42204(12) 0.45459(10) -0.09063(6) 0.0192(2) Uani d . 1 . .
O O10A 1.54125(12) 0.69100(10) -0.07467(6) 0.0212(2) Uani d . 1 . .
N N11A 1.10530(14) 0.86621(12) 0.03319(6) 0.0143(2) Uani d . 1 . .
O O12A 0.96928(12) 0.87274(10) 0.05109(5) 0.0179(2) Uani d . 1 . .
O O13A 1.24520(12) 0.95709(10) 0.05934(6) 0.0194(2) Uani d . 1 . .
N N14A 0.78244(14) 0.44885(12) -0.15723(6) 0.0134(2) Uani d . 1 . .
O O15A 0.74323(12) 0.31494(10) -0.15316(6) 0.0189(2) Uani d . 1 . .
O O16A 0.69331(12) 0.51112(11) -0.19769(6) 0.0199(2) Uani d . 1 . .
O O17A 0.10539(11) 0.00176(10) 0.25016(6) 0.0168(2) Uani d . 1 . .
C C18A 0.20658(18) -0.08501(15) 0.28608(9) 0.0184(3) Uani d . 1 . .
C C19A 0.32219(18) -0.00503(15) 0.36195(8) 0.0171(3) Uani d . 1 . .
N N20A 0.43482(14) 0.13842(12) 0.34067(7) 0.0133(2) Uani d . 1 . .
C C21A 0.32929(17) 0.22701(14) 0.30180(8) 0.0145(3) Uani d . 1 . .
C C22A 0.21200(17) 0.13892(15) 0.22823(8) 0.0162(3) Uani d . 1 . .
C C1B 1.20643(17) 0.72087(13) 0.48672(7) 0.0131(3) Uani d . 1 . .
C C2B 1.02460(17) 0.69732(14) 0.46441(7) 0.0136(3) Uani d . 1 . .
C C3B 0.91624(17) 0.59563(14) 0.40640(7) 0.0133(3) Uani d . 1 . .
C C4B 0.98544(17) 0.50853(14) 0.36284(7) 0.0133(3) Uani d . 1 . .
C C5B 1.15875(17) 0.52696(14) 0.37604(7) 0.0134(3) Uani d . 1 . .
C C6B 1.26371(16) 0.62652(14) 0.43659(8) 0.0134(3) Uani d . 1 . .
O O7B 1.30043(12) 0.81736(10) 0.53895(5) 0.0166(2) Uani d . 1 . .
N N8B 0.95032(14) 0.79251(12) 0.50610(6) 0.0141(2) Uani d . 1 . .
O O9B 0.97719(12) 0.80272(10) 0.57994(5) 0.0181(2) Uani d . 1 . .
O O10B 0.86456(13) 0.85646(11) 0.46437(6) 0.0208(2) Uani d . 1 . .
N N11B 0.87435(14) 0.39640(12) 0.30331(6) 0.0143(2) Uani d . 1 . .
O O12B 0.93987(12) 0.32440(10) 0.26417(5) 0.0172(2) Uani d . 1 . .
O O13B 0.71918(12) 0.37736(11) 0.29419(6) 0.0204(2) Uani d . 1 . .
N N14B 1.44400(14) 0.63651(12) 0.44848(6) 0.0152(2) Uani d . 1 . .
O O15B 1.52754(12) 0.66652(11) 0.51713(6) 0.0196(2) Uani d . 1 . .
O O16B 1.50511(12) 0.61178(11) 0.38943(6) 0.0214(2) Uani d . 1 . .
O O17B 0.59893(12) 0.00091(10) 0.24493(5) 0.0160(2) Uani d . 1 . .
C C18B 0.71842(18) -0.05139(15) 0.29696(8) 0.0170(3) Uani d . 1 . .
C C19B 0.72407(18) -0.19629(15) 0.26204(8) 0.0160(3) Uani d . 1 . .
N N20B 0.77466(14) -0.17515(12) 0.18046(6) 0.0132(2) Uani d . 1 . .
C C21B 0.65320(17) -0.11684(14) 0.12743(8) 0.0144(3) Uani d . 1 . .
C C22B 0.64834(18) 0.02484(15) 0.16719(8) 0.0157(3) Uani d . 1 . .
H H3A 1.360(2) 0.7844(18) -0.0031(10) 0.017(4) Uiso d . 1 . .
H H5A 0.838(2) 0.6748(17) -0.0584(9) 0.016(4) Uiso d . 1 . .
H H18A 0.271(2) -0.1092(17) 0.2483(10) 0.018(4) Uiso d . 1 . .
H H18B 0.126(2) -0.1764(19) 0.2992(10) 0.023(4) Uiso d . 1 . .
H H19A 0.396(2) -0.0592(18) 0.3852(10) 0.018(4) Uiso d . 1 . .
H H19B 0.261(2) 0.0171(17) 0.4011(10) 0.017(4) Uiso d . 1 . .
H H20A 0.500(2) 0.1174(18) 0.3066(10) 0.019(4) Uiso d . 1 . .
H H20B 0.508(2) 0.1873(19) 0.3868(11) 0.025(4) Uiso d . 1 . .
H H21A 0.263(2) 0.2475(16) 0.3409(9) 0.012(4) Uiso d . 1 . .
H H21B 0.405(2) 0.3182(18) 0.2864(9) 0.018(4) Uiso d . 1 . .
H H22A 0.135(2) 0.1928(17) 0.2053(9) 0.015(4) Uiso d . 1 . .
H H22B 0.276(2) 0.1212(17) 0.1890(10) 0.017(4) Uiso d . 1 . .
H H3B 0.797(2) 0.5873(17) 0.3967(10) 0.017(4) Uiso d . 1 . .
H H5B 1.207(2) 0.4711(17) 0.3456(10) 0.014(4) Uiso d . 1 . .
H H18C 0.827(2) 0.0221(17) 0.3037(9) 0.014(4) Uiso d . 1 . .
H H18D 0.680(2) -0.0648(18) 0.3484(10) 0.020(4) Uiso d . 1 . .
H H19C 0.809(2) -0.2287(17) 0.2940(10) 0.017(4) Uiso d . 1 . .
H H19D 0.616(2) -0.2714(18) 0.2553(10) 0.019(4) Uiso d . 1 . .
H H20C 0.780(2) -0.260(2) 0.1599(10) 0.022(4) Uiso d . 1 . .
H H20D 0.885(2) -0.109(2) 0.1881(10) 0.024(4) Uiso d . 1 . .
H H21C 0.689(2) -0.1002(17) 0.0762(10) 0.015(4) Uiso d . 1 . .
H H21D 0.543(2) -0.1912(17) 0.1218(9) 0.014(4) Uiso d . 1 . .
H H22C 0.760(2) 0.1022(18) 0.1722(9) 0.018(4) Uiso d . 1 . .
H H22D 0.560(2) 0.0609(17) 0.1341(10) 0.016(4) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7A C1A C2A . . 125.64(12) ?
O7A C1A C6A . . 122.87(12) ?
C2A C1A C6A . . 111.33(11) ?
C3A C2A C1A . . 123.85(12) ?
C3A C2A N8A . . 116.39(11) ?
C1A C2A N8A . . 119.75(11) ?
C2A C3A C4A . . 119.83(12) ?
C2A C3A H3A . . 118.7(10) ?
C4A C3A H3A . . 121.5(10) ?
C3A C4A C5A . . 121.30(12) ?
C3A C4A N11A . . 118.73(12) ?
C5A C4A N11A . . 119.96(11) ?
C6A C5A C4A . . 117.54(12) ?
C6A C5A H5A . . 120.9(9) ?
C4A C5A H5A . . 121.6(9) ?
C5A C6A C1A . . 126.08(12) ?
C5A C6A N14A . . 117.30(11) ?
C1A C6A N14A . . 116.57(11) ?
O10A N8A O9A . . 123.17(11) ?
O10A N8A C2A . . 117.99(10) ?
O9A N8A C2A . . 118.82(10) ?
O12A N11A O13A . . 123.45(11) ?
O12A N11A C4A . . 118.20(11) ?
O13A N11A C4A . . 118.35(11) ?
O16A N14A O15A . . 124.03(11) ?
O16A N14A C6A . . 118.12(10) ?
O15A N14A C6A . . 117.85(10) ?
C18A O17A C22A . . 110.98(10) ?
O17A C18A C19A . . 110.48(11) ?
O17A C18A H18A . . 110.1(10) ?
C19A C18A H18A . . 111.4(10) ?
O17A C18A H18B . . 106.4(10) ?
C19A C18A H18B . . 109.9(10) ?
H18A C18A H18B . . 108.4(14) ?
N20A C19A C18A . . 108.48(11) ?
N20A C19A H19A . . 107.1(10) ?
C18A C19A H19A . . 111.6(10) ?
N20A C19A H19B . . 106.8(10) ?
C18A C19A H19B . . 112.8(10) ?
H19A C19A H19B . . 109.8(14) ?
C21A N20A C19A . . 110.29(10) ?
C21A N20A H20A . . 110.8(10) ?
C19A N20A H20A . . 107.0(10) ?
C21A N20A H20B . . 112.2(11) ?
C19A N20A H20B . . 109.0(11) ?
H20A N20A H20B . . 107.4(15) ?
N20A C21A C22A . . 108.92(10) ?
N20A C21A H21A . . 107.5(9) ?
C22A C21A H21A . . 110.5(9) ?
N20A C21A H21B . . 109.1(10) ?
C22A C21A H21B . . 110.3(9) ?
H21A C21A H21B . . 110.6(13) ?
O17A C22A C21A . . 110.50(11) ?
O17A C22A H22A . . 106.6(9) ?
C21A C22A H22A . . 109.2(9) ?
O17A C22A H22B . . 109.8(10) ?
C21A C22A H22B . . 110.8(10) ?
H22A C22A H22B . . 109.8(13) ?
O7B C1B C2B . . 123.19(12) ?
O7B C1B C6B . . 125.55(12) ?
C2B C1B C6B . . 111.10(11) ?
C3B C2B C1B . . 125.69(12) ?
C3B C2B N8B . . 116.95(12) ?
C1B C2B N8B . . 117.34(11) ?
C2B C3B C4B . . 118.12(12) ?
C2B C3B H3B . . 119.4(9) ?
C4B C3B H3B . . 122.5(10) ?
C5B C4B C3B . . 121.14(12) ?
C5B C4B N11B . . 119.13(11) ?
C3B C4B N11B . . 119.72(12) ?
C6B C5B C4B . . 119.39(12) ?
C6B C5B H5B . . 118.8(10) ?
C4B C5B H5B . . 121.8(10) ?
C5B C6B C1B . . 124.41(12) ?
C5B C6B N14B . . 116.21(11) ?
C1B C6B N14B . . 119.37(11) ?
O9B N8B O10B . . 124.48(11) ?
O9B N8B C2B . . 118.06(10) ?
O10B N8B C2B . . 117.46(10) ?
O13B N11B O12B . . 123.32(11) ?
O13B N11B C4B . . 118.51(11) ?
O12B N11B C4B . . 118.17(11) ?
O16B N14B O15B . . 123.11(11) ?
O16B N14B C6B . . 118.08(11) ?
O15B N14B C6B . . 118.80(10) ?
C22B O17B C18B . . 111.02(10) ?
O17B C18B C19B . . 110.24(11) ?
O17B C18B H18C . . 108.1(9) ?
C19B C18B H18C . . 111.9(9) ?
O17B C18B H18D . . 107.6(10) ?
C19B C18B H18D . . 109.5(10) ?
H18C C18B H18D . . 109.4(13) ?
N20B C19B C18B . . 108.76(11) ?
N20B C19B H19C . . 106.8(9) ?
C18B C19B H19C . . 111.0(9) ?
N20B C19B H19D . . 107.1(10) ?
C18B C19B H19D . . 112.9(10) ?
H19C C19B H19D . . 110.0(14) ?
C21B N20B C19B . . 110.35(10) ?
C21B N20B H20C . . 112.0(11) ?
C19B N20B H20C . . 109.3(11) ?
C21B N20B H20D . . 111.0(11) ?
C19B N20B H20D . . 106.7(11) ?
H20C N20B H20D . . 107.3(15) ?
N20B C21B C22B . . 109.01(10) ?
N20B C21B H21C . . 109.5(10) ?
C22B C21B H21C . . 110.5(9) ?
N20B C21B H21D . . 106.1(9) ?
C22B C21B H21D . . 110.9(9) ?
H21C C21B H21D . . 110.7(13) ?
O17B C22B C21B . . 110.54(10) ?
O17B C22B H22C . . 109.9(9) ?
C21B C22B H22C . . 111.5(9) ?
O17B C22B H22D . . 107.0(9) ?
C21B C22B H22D . . 109.7(9) ?
H22C C22B H22D . . 108.1(13) ?
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
C1A O7A . 1.2511(16) ?
C1A C2A . 1.4466(19) ?
C1A C6A . 1.4502(18) ?
C2A C3A . 1.3765(18) ?
C2A N8A . 1.4513(17) ?
C3A C4A . 1.3829(19) ?
C3A H3A . 0.957(17) ?
C4A C5A . 1.3963(19) ?
C4A N11A . 1.4449(16) ?
C5A C6A . 1.3705(18) ?
C5A H5A . 0.968(17) ?
C6A N14A . 1.4638(17) ?
N8A O10A . 1.2340(15) ?
N8A O9A . 1.2347(14) ?
N11A O12A . 1.2324(15) ?
N11A O13A . 1.2339(15) ?
N14A O16A . 1.2262(15) ?
N14A O15A . 1.2298(14) ?
O17A C18A . 1.4343(16) ?
O17A C22A . 1.4363(16) ?
C18A C19A . 1.5126(19) ?
C18A H18A . 0.956(17) ?
C18A H18B . 0.982(18) ?
C19A N20A . 1.4957(17) ?
C19A H19A . 0.964(17) ?
C19A H19B . 0.949(17) ?
N20A C21A . 1.4905(16) ?
N20A H20A . 0.905(18) ?
N20A H20B . 0.930(19) ?
C21A C22A . 1.5141(18) ?
C21A H21A . 0.972(16) ?
C21A H21B . 0.976(17) ?
C22A H22A . 0.977(16) ?
C22A H22B . 0.952(17) ?
C1B O7B . 1.2489(16) ?
C1B C2B . 1.4490(19) ?
C1B C6B . 1.4498(18) ?
C2B C3B . 1.3705(19) ?
C2B N8B . 1.4652(16) ?
C3B C4B . 1.3978(18) ?
C3B H3B . 0.958(17) ?
C4B C5B . 1.3811(19) ?
C4B N11B . 1.4445(17) ?
C5B C6B . 1.3777(18) ?
C5B H5B . 0.943(16) ?
C6B N14B . 1.4563(17) ?
N8B O9B . 1.2266(14) ?
N8B O10B . 1.2292(15) ?
N11B O13B . 1.2328(15) ?
N11B O12B . 1.2333(14) ?
N14B O16B . 1.2318(15) ?
N14B O15B . 1.2356(15) ?
O17B C22B . 1.4332(15) ?
O17B C18B . 1.4376(16) ?
C18B C19B . 1.5110(18) ?
C18B H18C . 0.954(17) ?
C18B H18D . 0.967(17) ?
C19B N20B . 1.4968(16) ?
C19B H19C . 0.952(17) ?
C19B H19D . 0.957(17) ?
N20B C21B . 1.4912(17) ?
N20B H20C . 0.888(18) ?
N20B H20D . 0.930(19) ?
C21B C22B . 1.5134(18) ?
C21B H21C . 0.956(16) ?
C21B H21D . 0.965(17) ?
C22B H22C . 0.985(17) ?
C22B H22D . 1.003(17) ?
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
N20A H20A O17B . 0.905(18) 1.938(18) 2.8011(14) 158.9(15) y
C21A H21B O13B . 0.976(17) 2.485(16) 3.1491(16) 125.1(12) y
C22B H22C O12B . 0.985(17) 2.531(17) 3.3427(16) 139.6(12) y
N20A H20B O7B 2_766 0.930(19) 1.885(19) 2.6838(14) 142.6(15) y
N20A H20B O15B 2_766 0.930(19) 2.225(18) 2.9229(15) 131.2(14) y
C18B H18C O9B 2_766 0.954(17) 2.559(16) 3.3078(17) 135.5(12) y
N20B H20C O7A 2_755 0.888(18) 1.930(18) 2.6911(14) 142.8(15) y
N20B H20C O9A 2_755 0.888(18) 2.255(18) 2.9248(15) 132.1(14) y
N20B H20D O12A 1_545 0.930(19) 2.528(17) 2.8693(14) 102.0(12) y
C18B H18D O10B 1_545 0.967(17) 2.571(17) 3.1533(16) 118.8(12) y
C21B H21C O12A 1_545 0.956(16) 2.514(16) 3.1210(16) 121.4(12) y
N20B H20D O17A 1_655 0.930(19) 1.946(19) 2.8182(14) 155.4(15) y
C3B H3B O16B 1_455 0.958(17) 2.495(18) 3.4394(17) 168.5(13) y
C5A H5A O10A 1_455 0.968(17) 2.492(17) 3.4436(16) 167.7(13) y
C18A H18A O15A 2_655 0.956(17) 2.474(17) 3.2628(17) 139.7(13) y
C21B H21D O15A 2_655 0.965(17) 2.461(17) 3.3679(16) 156.6(12) y
C21A H21A O9B 2_666 0.972(16) 2.499(16) 3.4139(16) 156.8(12) y
C21A H21B O16A 2_665 0.976(17) 2.473(16) 3.1274(16) 124.2(12) y
C22A H22B O13A 1_445 0.952(17) 2.595(17) 3.3916(16) 141.3(13) y
C18A H18A Cg4 1_445 0.958(18) 2.906 3.718 140.37 y
C22B H22C Cg3 2_765 0.991(18) 3.152 3.896 133.06 y
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
O7A C1A C2A C3A . . . . 174.43(12) ?
C6A C1A C2A C3A . . . . -1.07(17) ?
O7A C1A C2A N8A . . . . -4.32(19) ?
C6A C1A C2A N8A . . . . -179.83(10) ?
C1A C2A C3A C4A . . . . 2.82(19) ?
N8A C2A C3A C4A . . . . -178.39(11) ?
C2A C3A C4A C5A . . . . -3.08(19) ?
C2A C3A C4A N11A . . . . 175.50(11) ?
C3A C4A C5A C6A . . . . 1.64(18) ?
N11A C4A C5A C6A . . . . -176.93(11) ?
C4A C5A C6A C1A . . . . 0.14(19) ?
C4A C5A C6A N14A . . . . -177.27(11) ?
O7A C1A C6A C5A . . . . -176.08(12) ?
C2A C1A C6A C5A . . . . -0.42(18) ?
O7A C1A C6A N14A . . . . 1.35(18) ?
C2A C1A C6A N14A . . . . 177.01(10) ?
C3A C2A N8A O10A . . . . -30.04(16) ?
C1A C2A N8A O10A . . . . 148.81(12) ?
C3A C2A N8A O9A . . . . 148.13(12) ?
C1A C2A N8A O9A . . . . -33.03(17) ?
C3A C4A N11A O12A . . . . -167.89(11) ?
C5A C4A N11A O12A . . . . 10.72(17) ?
C3A C4A N11A O13A . . . . 12.32(17) ?
C5A C4A N11A O13A . . . . -169.08(11) ?
C5A C6A N14A O16A . . . . 50.61(16) ?
C1A C6A N14A O16A . . . . -127.06(12) ?
C5A C6A N14A O15A . . . . -129.58(12) ?
C1A C6A N14A O15A . . . . 52.76(15) ?
C22A O17A C18A C19A . . . . 60.91(14) ?
O17A C18A C19A N20A . . . . -58.84(14) ?
C18A C19A N20A C21A . . . . 57.62(14) ?
C19A N20A C21A C22A . . . . -57.29(13) ?
C18A O17A C22A C21A . . . . -60.32(14) ?
N20A C21A C22A O17A . . . . 57.97(14) ?
O7B C1B C2B C3B . . . . 178.42(12) ?
C6B C1B C2B C3B . . . . 2.76(18) ?
O7B C1B C2B N8B . . . . -0.12(18) ?
C6B C1B C2B N8B . . . . -175.78(10) ?
C1B C2B C3B C4B . . . . -1.76(19) ?
N8B C2B C3B C4B . . . . 176.79(11) ?
C2B C3B C4B C5B . . . . -1.87(18) ?
C2B C3B C4B N11B . . . . 177.69(11) ?
C3B C4B C5B C6B . . . . 4.11(19) ?
N11B C4B C5B C6B . . . . -175.46(11) ?
C4B C5B C6B C1B . . . . -2.93(19) ?
C4B C5B C6B N14B . . . . 178.15(11) ?
O7B C1B C6B C5B . . . . -175.89(12) ?
C2B C1B C6B C5B . . . . -0.36(17) ?
O7B C1B C6B N14B . . . . 3.00(19) ?
C2B C1B C6B N14B . . . . 178.53(10) ?
C3B C2B N8B O9B . . . . 128.96(12) ?
C1B C2B N8B O9B . . . . -52.38(15) ?
C3B C2B N8B O10B . . . . -50.82(16) ?
C1B C2B N8B O10B . . . . 127.85(12) ?
C5B C4B N11B O13B . . . . 177.35(11) ?
C3B C4B N11B O13B . . . . -2.22(17) ?
C5B C4B N11B O12B . . . . -2.60(17) ?
C3B C4B N11B O12B . . . . 177.83(11) ?
C5B C6B N14B O16B . . . . 30.79(16) ?
C1B C6B N14B O16B . . . . -148.19(12) ?
C5B C6B N14B O15B . . . . -147.88(12) ?
C1B C6B N14B O15B . . . . 33.14(17) ?
C22B O17B C18B C19B . . . . -61.09(14) ?
O17B C18B C19B N20B . . . . 58.66(14) ?
C18B C19B N20B C21B . . . . -57.23(14) ?
C19B N20B C21B C22B . . . . 56.75(13) ?
C18B O17B C22B C21B . . . . 60.61(14) ?
N20B C21B C22B O17B . . . . -57.89(14) ?
