#------------------------------------------------------------------------------
#$Date: 2017-11-30 21:25:31 +0200 (Thu, 30 Nov 2017) $
#$Revision: 203832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/81/2018123.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_2018123
loop_
_publ_author_name
'Wölper, Christoph'
'Anwar, Naveed'
'Gulzar, Naeem'
'Jones, Peter G.'
'Blaschette, Armand'
_publ_section_title
;
 Polysulfonylamines. CXCI. The `almost' polymorphs
 rac-trans-2-aminocyclohexan-1-aminium
 di(methanesulfonyl)azanide and its 0.11-hydrate
;
_journal_coeditor_code           EG3071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o249
_journal_page_last               o254
_journal_paper_doi               10.1107/S0108270111020816
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H15 N2 +, C2 H6 N O4 S2 -, 0.11H2 O'
_chemical_formula_moiety         'C6 H15 N2 +, C2 H6 N O4 S2 -, 0.11(H2 O)'
_chemical_formula_sum            'C8 H21.22 N3 O4.11 S2'
_chemical_formula_weight         289.38
_chemical_name_systematic
;
rac-trans-2-aminocyclohexan-1-aminium
di(methanesulfonyl)amide 0.11-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.196(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9116(6)
_cell_length_b                   8.84942(10)
_cell_length_c                   17.2357(4)
_cell_measurement_reflns_used    26969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8475
_cell_measurement_theta_min      2.1918
_cell_volume                     2828.2(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59469
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1241
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.271
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0256
_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)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                6813
_reflns_number_total             7844
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2018123
_cod_database_fobs_code          2018123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_attached_hydrogens
S S1 0.45268(2) 0.16112(4) 0.52978(3) 0.03075(10) Uani d . 1 1 . . 0
S S2 0.433245(19) 0.25381(4) 0.91870(2) 0.01815(8) Uani d . 1 1 . . 0
S S3 0.594403(18) 0.58696(4) 0.81208(2) 0.01519(7) Uani d . 1 1 . . 0
S S4 0.664674(18) 0.86459(4) 0.86374(2) 0.01797(8) Uani d . 1 1 . . 0
O O1 0.40533(8) 0.05097(17) 0.53122(11) 0.0623(5) Uani d . 1 1 . . 0
O O2 0.41913(6) 0.29327(12) 0.47407(7) 0.0316(3) Uani d . 1 1 . . 0
O O3 0.37423(6) 0.14703(12) 0.87663(8) 0.0281(3) Uani d . 1 1 . . 0
O O4 0.41855(6) 0.39566(11) 0.94713(7) 0.0241(2) Uani d . 1 1 . . 0
O O5 0.51769(5) 0.56290(12) 0.77023(6) 0.0212(2) Uani d . 1 1 . . 0
O O6 0.62037(5) 0.57944(12) 0.75075(6) 0.0186(2) Uani d . 1 1 . . 0
O O7 0.67664(6) 0.97637(12) 0.93183(7) 0.0259(2) Uani d . 1 1 . . 0
O O8 0.63382(6) 0.92174(11) 0.77146(6) 0.0233(2) Uani d . 1 1 . . 0
N N1 0.5000 0.0706(2) 0.5000 0.0308(4) Uani d S 1 2 . . 0
N N2 0.5000 0.16351(19) 1.0000 0.0206(4) Uani d S 1 2 . . 0
N N3 0.61650(6) 0.73784(14) 0.87115(8) 0.0207(3) Uani d . 1 1 . . 0
N N11 0.41297(8) 0.78424(14) 0.40254(8) 0.0245(3) Uani d D 1 1 . . 0
H H1 0.3974(9) 0.8074(19) 0.3469(9) 0.029 Uiso d D 1 1 . . 0
H H2 0.4251(9) 0.8649(16) 0.4348(10) 0.029 Uiso d D 1 1 . . 0
H H3 0.4511(8) 0.7255(18) 0.4185(11) 0.029 Uiso d D 1 1 . . 0
N N12 0.46288(7) 0.60805(16) 0.56115(9) 0.0265(3) Uani d D 1 1 . . 0
H H4 0.4741(9) 0.597(2) 0.6170(10) 0.032 Uiso d D 1 1 . . 0
H H5 0.4579(10) 0.5212(17) 0.5379(12) 0.032 Uiso d D 1 1 . . 0
N N21 0.40685(7) 0.86537(15) 0.98250(8) 0.0196(2) Uani d D 1 1 . . 0
H H6 0.4107(9) 0.9585(16) 0.9646(11) 0.024 Uiso d D 1 1 . . 0
H H7 0.3887(8) 0.8755(19) 1.0180(10) 0.024 Uiso d D 1 1 . . 0
H H8 0.4519(7) 0.8243(17) 1.0201(10) 0.024 Uiso d D 1 1 . . 0
N N22 0.46209(7) 0.70780(16) 0.88785(9) 0.0243(3) Uani d D 1 1 . . 0
H H9 0.4752(9) 0.6878(19) 0.8451(10) 0.029 Uiso d D 1 1 . . 0
H H10 0.4633(9) 0.6094(17) 0.9137(11) 0.029 Uiso d D 1 1 . . 0
C C1 0.51186(10) 0.22227(19) 0.64361(11) 0.0336(4) Uani d . 1 1 . . 0
H H1A 0.4842 0.2728 0.6658 0.050 Uiso calc R 1 1 . . 0
H H1B 0.5470 0.2931 0.6456 0.050 Uiso calc R 1 1 . . 0
H H1C 0.5372 0.1349 0.6826 0.050 Uiso calc R 1 1 . . 0
C C2 0.45626(9) 0.29192(19) 0.83724(11) 0.0284(4) Uani d . 1 1 . . 0
H H2A 0.4159 0.3429 0.7842 0.043 Uiso calc R 1 1 . . 0
H H2B 0.4668 0.1969 0.8175 0.043 Uiso calc R 1 1 . . 0
H H2C 0.4989 0.3572 0.8647 0.043 Uiso calc R 1 1 . . 0
C C3 0.63838(8) 0.44449(18) 0.89545(10) 0.0217(3) Uani d . 1 1 . . 0
H H3A 0.6272 0.3456 0.8653 0.033 Uiso calc R 1 1 . . 0
H H3B 0.6218 0.4474 0.9382 0.033 Uiso calc R 1 1 . . 0
H H3C 0.6906 0.4613 0.9292 0.033 Uiso calc R 1 1 . . 0
C C4 0.74847(8) 0.78314(18) 0.89614(10) 0.0252(3) Uani d . 1 1 . . 0
H H4A 0.7808 0.8615 0.8979 0.038 Uiso calc R 1 1 . . 0
H H4B 0.7413 0.7053 0.8515 0.038 Uiso calc R 1 1 . . 0
H H4C 0.7699 0.7373 0.9570 0.038 Uiso calc R 1 1 . . 0
C C11 0.36011(9) 0.69862(17) 0.41493(10) 0.0247(3) Uani d . 1 1 . . 0
H H11 0.3523 0.5977 0.3850 0.030 Uiso calc R 1 1 . . 0
C C12 0.39027(9) 0.67346(19) 0.51662(10) 0.0265(3) Uani d . 1 1 . . 0
H H12 0.3947 0.7746 0.5450 0.032 Uiso calc R 1 1 . . 0
C C13 0.33597(10) 0.5811(2) 0.52659(11) 0.0370(4) Uani d . 1 1 . . 0
H H13A 0.3288 0.4818 0.4964 0.044 Uiso calc R 1 1 . . 0
H H13B 0.3554 0.5628 0.5924 0.044 Uiso calc R 1 1 . . 0
C C14 0.26388(11) 0.6620(3) 0.48413(13) 0.0494(5) Uani d . 1 1 . . 0
H H14A 0.2701 0.7573 0.5177 0.059 Uiso calc R 1 1 . . 0
H H14B 0.2293 0.5977 0.4893 0.059 Uiso calc R 1 1 . . 0
C C15 0.23391(10) 0.6971(3) 0.38280(13) 0.0477(5) Uani d . 1 1 . . 0
H H15A 0.2204 0.6012 0.3478 0.057 Uiso calc R 1 1 . . 0
H H15B 0.1897 0.7590 0.3582 0.057 Uiso calc R 1 1 . . 0
C C16 0.28802(10) 0.7810(2) 0.36889(11) 0.0375(5) Uani d . 1 1 . . 0
H H16A 0.2954 0.8841 0.3948 0.045 Uiso calc R 1 1 . . 0
H H16B 0.2685 0.7905 0.3024 0.045 Uiso calc R 1 1 . . 0
C C21 0.35883(8) 0.76844(17) 0.90083(9) 0.0195(3) Uani d . 1 1 . . 0
H H21 0.3597 0.6635 0.9229 0.023 Uiso calc R 1 1 . . 0
C C22 0.38748(7) 0.76341(17) 0.83768(9) 0.0194(3) Uani d . 1 1 . . 0
H H22 0.3881 0.8694 0.8179 0.023 Uiso calc R 1 1 . . 0
C C23 0.33614(9) 0.6726(2) 0.75208(11) 0.0312(4) Uani d . 1 1 . . 0
H H23A 0.3539 0.6742 0.7099 0.037 Uiso calc R 1 1 . . 0
H H23B 0.3359 0.5662 0.7696 0.037 Uiso calc R 1 1 . . 0
C C24 0.25956(9) 0.7337(2) 0.70224(11) 0.0351(4) Uani d . 1 1 . . 0
H H24A 0.2588 0.8371 0.6797 0.042 Uiso calc R 1 1 . . 0
H H24B 0.2280 0.6691 0.6486 0.042 Uiso calc R 1 1 . . 0
C C25 0.23124(8) 0.7373(2) 0.76561(11) 0.0330(4) Uani d . 1 1 . . 0
H H25A 0.2266 0.6327 0.7822 0.040 Uiso calc R 1 1 . . 0
H H25B 0.1828 0.7842 0.7334 0.040 Uiso calc R 1 1 . . 0
C C26 0.28181(8) 0.82695(19) 0.85278(11) 0.0296(4) Uani d . 1 1 . . 0
H H26A 0.2810 0.9347 0.8368 0.036 Uiso calc R 1 1 . . 0
H H26B 0.2644 0.8200 0.8951 0.036 Uiso calc R 1 1 . . 0
O O99 0.4611(3) -0.0585(7) 0.7371(4) 0.046(2) Uiso d P 0.221(5) 1 . . 2
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'
S S 0.1246 0.1234 '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
O1 S1 O2 . . 116.51(8) ?
O1 S1 N1 . . 105.33(9) ?
O2 S1 N1 . . 112.41(7) ?
O1 S1 C1 . . 107.41(9) ?
O2 S1 C1 . . 107.68(7) ?
N1 S1 C1 . . 107.05(7) ?
O4 S2 O3 . . 115.87(6) ?
O4 S2 N2 . . 113.71(7) ?
O3 S2 N2 . . 105.59(7) ?
O4 S2 C2 . . 108.34(7) ?
O3 S2 C2 . . 106.57(7) ?
N2 S2 C2 . . 106.13(6) ?
O6 S3 O5 . . 115.71(6) ?
O6 S3 N3 . . 113.77(6) ?
O5 S3 N3 . . 108.59(6) ?
O6 S3 C3 . . 107.83(7) ?
O5 S3 C3 . . 106.61(7) ?
N3 S3 C3 . . 103.35(7) ?
O7 S4 O8 . . 115.38(6) ?
O7 S4 N3 . . 104.95(6) ?
O8 S4 N3 . . 113.14(6) ?
O7 S4 C4 . . 108.31(7) ?
O8 S4 C4 . . 106.77(7) ?
N3 S4 C4 . . 108.04(7) ?
S1 N1 S1 2_656 . 119.73(11) ?
S2 N2 S2 2_657 . 120.04(11) ?
S3 N3 S4 . . 121.95(7) ?
C11 N11 H1 . . 113.9(12) ?
C11 N11 H2 . . 109.1(12) ?
H1 N11 H2 . . 109.2(16) ?
C11 N11 H3 . . 109.2(11) ?
H1 N11 H3 . . 103.6(16) ?
H2 N11 H3 . . 111.7(15) ?
C12 N12 H4 . . 102.3(12) ?
C12 N12 H5 . . 106.2(13) ?
H4 N12 H5 . . 108.3(17) ?
C21 N21 H6 . . 110.5(10) ?
C21 N21 H7 . . 110.8(11) ?
H6 N21 H7 . . 107.4(15) ?
C21 N21 H8 . . 112.9(10) ?
H6 N21 H8 . . 110.0(15) ?
H7 N21 H8 . . 104.9(14) ?
C22 N22 H9 . . 108.2(10) ?
C22 N22 H10 . . 108.6(10) ?
H9 N22 H10 . . 104.2(14) ?
S1 C1 H1A . . 109.5 ?
S1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
S1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
S2 C2 H2A . . 109.5 ?
S2 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
S2 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
S3 C3 H3A . . 109.5 ?
S3 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
S3 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
S4 C4 H4A . . 109.5 ?
S4 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
S4 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N11 C11 C16 . . 110.56(13) ?
N11 C11 C12 . . 110.17(13) ?
C16 C11 C12 . . 111.27(13) ?
N11 C11 H11 . . 108.2 ?
C16 C11 H11 . . 108.2 ?
C12 C11 H11 . . 108.2 ?
N12 C12 C11 . . 110.13(12) ?
N12 C12 C13 . . 114.99(13) ?
C11 C12 C13 . . 108.73(13) ?
N12 C12 H12 . . 107.6 ?
C11 C12 H12 . . 107.6 ?
C13 C12 H12 . . 107.6 ?
C14 C13 C12 . . 111.44(17) ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13B . . 109.3 ?
C12 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
C13 C14 C15 . . 110.35(15) ?
C13 C14 H14A . . 109.6 ?
C15 C14 H14A . . 109.6 ?
C13 C14 H14B . . 109.6 ?
C15 C14 H14B . . 109.6 ?
H14A C14 H14B . . 108.1 ?
C16 C15 C14 . . 112.38(17) ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C14 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.9 ?
C15 C16 C11 . . 111.28(14) ?
C15 C16 H16A . . 109.4 ?
C11 C16 H16A . . 109.4 ?
C15 C16 H16B . . 109.4 ?
C11 C16 H16B . . 109.4 ?
H16A C16 H16B . . 108.0 ?
N21 C21 C22 . . 109.76(11) ?
N21 C21 C26 . . 109.68(12) ?
C22 C21 C26 . . 112.45(12) ?
N21 C21 H21 . . 108.3 ?
C22 C21 H21 . . 108.3 ?
C26 C21 H21 . . 108.3 ?
N22 C22 C21 . . 110.08(12) ?
N22 C22 C23 . . 114.18(12) ?
C21 C22 C23 . . 109.60(12) ?
N22 C22 H22 . . 107.6 ?
C21 C22 H22 . . 107.6 ?
C23 C22 H22 . . 107.6 ?
C24 C23 C22 . . 112.52(14) ?
C24 C23 H23A . . 109.1 ?
C22 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C22 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.8 ?
C25 C24 C23 . . 110.64(14) ?
C25 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C25 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
C24 C25 C26 . . 110.96(14) ?
C24 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
C24 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C21 C26 C25 . . 111.79(13) ?
C21 C26 H26A . . 109.3 ?
C25 C26 H26A . . 109.3 ?
C21 C26 H26B . . 109.3 ?
C25 C26 H26B . . 109.3 ?
H26A C26 H26B . . 107.9 ?
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
S1 O1 . 1.4334(13) ?
S1 O2 . 1.4415(11) ?
S1 N1 . 1.5963(10) ?
S1 C1 . 1.7643(16) ?
S2 O4 . 1.4449(11) ?
S2 O3 . 1.4463(11) ?
S2 N2 . 1.5992(9) ?
S2 C2 . 1.7589(15) ?
S3 O6 . 1.4444(10) ?
S3 O5 . 1.4488(10) ?
S3 N3 . 1.5901(13) ?
S3 C3 . 1.7628(14) ?
S4 O7 . 1.4479(10) ?
S4 O8 . 1.4480(10) ?
S4 N3 . 1.5913(13) ?
S4 C4 . 1.7635(15) ?
N1 S1 2_656 1.5963(10) ?
N2 S2 2_657 1.5992(9) ?
N11 C11 . 1.492(2) ?
N11 H1 . 0.854(13) ?
N11 H2 . 0.855(13) ?
N11 H3 . 0.893(13) ?
N12 C12 . 1.468(2) ?
N12 H4 . 0.862(14) ?
N12 H5 . 0.847(14) ?
N21 C21 . 1.4986(19) ?
N21 H6 . 0.899(13) ?
N21 H7 . 0.893(12) ?
N21 H8 . 0.918(12) ?
N22 C22 . 1.4684(19) ?
N22 H9 . 0.940(14) ?
N22 H10 . 0.972(14) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C11 C16 . 1.523(2) ?
C11 C12 . 1.524(2) ?
C11 H11 . 1.00 ?
C12 C13 . 1.527(3) ?
C12 H12 . 1.00 ?
C13 C14 . 1.521(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.535(2) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.523(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C21 C22 . 1.5196(19) ?
C21 C26 . 1.521(2) ?
C21 H21 . 1.00 ?
C22 C23 . 1.523(2) ?
C22 H22 . 1.00 ?
C23 C24 . 1.520(2) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.517(2) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.530(2) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
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 H1 O6 2_656 0.854(13) 2.521(16) 2.9567(16) 112.6(13)
N11 H1 O8 2_656 0.854(13) 2.042(13) 2.8721(16) 164.1(16)
N11 H2 O1 1_565 0.855(13) 2.536(14) 3.304(2) 149.9(15)
N11 H2 N1 1_565 0.855(13) 2.303(14) 3.076(2) 150.6(15)
N11 H1 O6 2_656 0.854(13) 2.521(16) 2.9567(16) 112.6(13)
N11 H3 N12 2_656 0.893(13) 2.013(13) 2.900(2) 171.4(16)
N12 H4 O5 . 0.862(14) 2.301(15) 3.1585(16) 173.2(16)
N12 H5 O2 . 0.847(14) 2.237(15) 3.0656(18) 166.1(17)
N21 H6 O3 1_565 0.899(13) 2.105(13) 2.9433(17) 154.7(15)
N21 H6 N2 1_565 0.899(13) 2.494(15) 3.2499(19) 141.9(14)
N21 H7 O7 2_657 0.893(12) 2.218(13) 3.0613(16) 157.3(14)
N21 H7 N3 2_657 0.893(12) 2.320(14) 3.0453(17) 138.3(14)
N21 H8 N22 2_657 0.918(12) 1.987(13) 2.8889(19) 166.9(14)
N22 H9 O5 . 0.940(14) 2.243(15) 3.1416(16) 159.7(15)
N22 H9 O99 1_565 0.940(14) 2.827(18) 3.312(6) 113.2(12)
N22 H10 O4 . 0.972(14) 2.340(15) 3.2593(18) 157.6(14)
C1 H1C O8 1_545 0.98 2.63 3.5771(19) 161.9
C1 H1C O99 . 0.98 2.87 3.452(7) 118.6
C2 H2B O99 . 0.98 2.62 3.578(6) 166.1
C3 H3C O7 4_647 0.98 2.61 3.5373(19) 158.7
C4 H4A O4 3 0.98 2.68 3.4874(19) 139.6
C4 H4C O7 4_647 0.98 2.83 3.6972(19) 148.6
C11 H11 O6 2_656 1.00 2.71 3.2789(17) 116.2
C12 H12 O1 1_565 1.00 2.48 3.353(2) 145.6
C13 H13A O2 . 0.99 2.77 3.519(2) 133.0
C14 H14B O1 4_556 0.99 2.81 3.706(3) 151.3
C16 H16A O1 1_565 0.99 2.74 3.533(2) 137.9
C21 H21 O4 . 1.00 2.62 3.4812(18) 143.9
C22 H22 O3 1_565 1.00 2.74 3.5025(18) 133.8
C22 H22 O99 1_565 1.00 2.70 3.328(6) 121.1
C25 H25A O8 3_445 0.99 2.69 3.549(2) 144.9
C26 H26A O3 1_565 0.99 2.58 3.377(2) 137.0
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
O1 S1 N1 S1 . . . 2_656 167.01(7) ?
O2 S1 N1 S1 . . . 2_656 39.16(5) ?
C1 S1 N1 S1 . . . 2_656 -78.87(6) ?
O4 S2 N2 S2 . . . 2_657 -32.64(5) ?
O3 S2 N2 S2 . . . 2_657 -160.76(5) ?
C2 S2 N2 S2 . . . 2_657 86.35(6) ?
O6 S3 N3 S4 . . . . -1.59(11) ?
O5 S3 N3 S4 . . . . -132.00(8) ?
C3 S3 N3 S4 . . . . 115.05(9) ?
O7 S4 N3 S3 . . . . -176.18(8) ?
O8 S4 N3 S3 . . . . 57.20(10) ?
C4 S4 N3 S3 . . . . -60.78(10) ?
N11 C11 C12 N12 . . . . -51.27(17) ?
C16 C11 C12 N12 . . . . -174.26(14) ?
N11 C11 C12 C13 . . . . -178.10(13) ?
C16 C11 C12 C13 . . . . 58.91(18) ?
N12 C12 C13 C14 . . . . 176.14(14) ?
C11 C12 C13 C14 . . . . -59.87(18) ?
C12 C13 C14 C15 . . . . 56.9(2) ?
C13 C14 C15 C16 . . . . -52.9(2) ?
C14 C15 C16 C11 . . . . 52.6(2) ?
N11 C11 C16 C15 . . . . -178.65(13) ?
C12 C11 C16 C15 . . . . -55.88(19) ?
N21 C21 C22 N22 . . . . 56.98(16) ?
C26 C21 C22 N22 . . . . 179.37(12) ?
N21 C21 C22 C23 . . . . -176.63(12) ?
C26 C21 C22 C23 . . . . -54.24(17) ?
N22 C22 C23 C24 . . . . 179.97(14) ?
C21 C22 C23 C24 . . . . 55.95(18) ?
C22 C23 C24 C25 . . . . -57.1(2) ?
C23 C24 C25 C26 . . . . 55.1(2) ?
N21 C21 C26 C25 . . . . 176.73(13) ?
C22 C21 C26 C25 . . . . 54.29(18) ?
C24 C25 C26 C21 . . . . -54.08(19) ?
