#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229422.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_2229422
loop_
_publ_author_name
'Zhang, Yi'
'Wang, Bo'
_publ_section_title
;
 Adamantan-1-aminium p-toluenesulfonate
;
_journal_coeditor_code           JH2261
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o543
_journal_paper_doi               10.1107/S1600536811003436
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H18 N +, C7 H7 O3 S -'
_chemical_formula_moiety         'C10 H18 N +, C7 H7 O3 S -'
_chemical_formula_sum            'C17 H25 N O3 S'
_chemical_formula_weight         323.44
_chemical_name_systematic
;
Adamantan-1-aminium p-toluenesulfonate
;
_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                92.975(4)
_cell_angle_beta                 94.034(5)
_cell_angle_gamma                96.408(5)
_cell_formula_units_Z            4
_cell_length_a                   6.464(2)
_cell_length_b                   11.589(4)
_cell_length_c                   22.562(8)
_cell_measurement_reflns_used    2622
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.04
_cell_volume                     1672.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18425
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0606
_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)+(0.0577P)²+0.5519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5720
_reflns_number_total             7664
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jh2261.cif
_cod_data_source_block           I
_cod_database_code               2229422
_cod_database_fobs_code          2229422
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
S S1 0.77493(9) 0.69083(5) 0.55264(3) 0.03980(16) Uani d . 1 . .
S S2 0.74660(10) 0.63466(5) 0.92134(3) 0.04414(17) Uani d . 1 . .
O O1 0.6491(3) 0.69428(16) 0.60347(7) 0.0496(4) Uani d . 1 . .
O O2 0.7429(4) 0.57650(17) 0.52171(8) 0.0690(6) Uani d . 1 . .
O O3 0.9931(3) 0.73164(18) 0.56771(9) 0.0624(5) Uani d . 1 . .
O O4 0.6009(3) 0.53539(17) 0.90067(9) 0.0704(6) Uani d . 1 . .
O O5 0.6549(5) 0.72161(19) 0.95484(12) 0.1036(10) Uani d . 1 . .
O O6 0.9274(3) 0.5982(2) 0.95394(9) 0.0757(7) Uani d . 1 . .
N N1 0.6926(4) 0.34970(18) 0.97681(10) 0.0404(5) Uani d D 1 . .
H H1E 0.807(3) 0.369(2) 1.0008(10) 0.051(8) Uiso d D 1 . .
H H1D 0.584(4) 0.331(2) 0.9986(11) 0.065(9) Uiso d D 1 . .
H H1C 0.662(4) 0.408(2) 0.9545(11) 0.066(9) Uiso d D 1 . .
N N2 0.2620(3) 0.5509(2) 0.58768(10) 0.0406(5) Uani d D 1 . .
H H2C 0.390(3) 0.593(2) 0.5944(12) 0.057(8) Uiso d D 1 . .
H H2B 0.254(5) 0.503(2) 0.5550(11) 0.077(11) Uiso d D 1 . .
H H2A 0.172(4) 0.603(2) 0.5820(12) 0.060(9) Uiso d D 1 . .
C C1 -0.0056(4) 0.4160(2) 0.62903(11) 0.0451(6) Uani d . 1 . .
H H1A -0.0101 0.3636 0.5939 0.054 Uiso calc R 1 . .
H H1B -0.1082 0.4698 0.6221 0.054 Uiso calc R 1 . .
C C2 0.2118(3) 0.48292(19) 0.64076(9) 0.0323(5) Uani d . 1 . .
C C3 0.2180(4) 0.5664(2) 0.69513(11) 0.0478(6) Uani d . 1 . .
H H3A 0.1161 0.6208 0.6888 0.057 Uiso calc R 1 . .
H H3B 0.3552 0.6104 0.7019 0.057 Uiso calc R 1 . .
C C4 0.1690(5) 0.4966(2) 0.74942(11) 0.0540(7) Uani d . 1 . .
H H4A 0.1728 0.5500 0.7847 0.065 Uiso calc R 1 . .
C C5 -0.0484(4) 0.4300(3) 0.73803(12) 0.0543(7) Uani d . 1 . .
H H5A -0.0827 0.3868 0.7724 0.065 Uiso calc R 1 . .
H H5B -0.1507 0.4842 0.7318 0.065 Uiso calc R 1 . .
C C6 -0.0558(4) 0.3464(2) 0.68349(12) 0.0487(6) Uani d . 1 . .
H H6A -0.1957 0.3035 0.6766 0.058 Uiso calc R 1 . .
C C7 0.3731(4) 0.3978(2) 0.65023(11) 0.0455(6) Uani d . 1 . .
H H7A 0.5118 0.4401 0.6569 0.055 Uiso calc R 1 . .
H H7B 0.3703 0.3455 0.6151 0.055 Uiso calc R 1 . .
C C8 0.3228(4) 0.3284(2) 0.70416(12) 0.0505(7) Uani d . 1 . .
H H8A 0.4257 0.2734 0.7105 0.061 Uiso calc R 1 . .
C C9 0.1040(4) 0.2613(2) 0.69326(12) 0.0530(7) Uani d . 1 . .
H H9A 0.0989 0.2077 0.6586 0.064 Uiso calc R 1 . .
H H9B 0.0721 0.2165 0.7273 0.064 Uiso calc R 1 . .
C C10 0.3292(5) 0.4114(3) 0.75947(12) 0.0593(8) Uani d . 1 . .
H H10A 0.2984 0.3675 0.7939 0.071 Uiso calc R 1 . .
H H10B 0.4676 0.4536 0.7670 0.071 Uiso calc R 1 . .
C C11 0.7115(3) 0.24380(18) 0.93733(9) 0.0313(5) Uani d . 1 . .
C C12 0.5136(4) 0.2176(2) 0.89602(11) 0.0404(5) Uani d . 1 . .
H H12A 0.4953 0.2834 0.8721 0.049 Uiso calc R 1 . .
H H12B 0.3934 0.2042 0.9192 0.049 Uiso calc R 1 . .
C C13 0.9013(4) 0.2673(2) 0.90126(10) 0.0394(5) Uani d . 1 . .
H H13A 1.0267 0.2854 0.9278 0.047 Uiso calc R 1 . .
H H13B 0.8857 0.3331 0.8772 0.047 Uiso calc R 1 . .
C C14 0.7379(4) 0.14183(19) 0.97613(10) 0.0389(5) Uani d . 1 . .
H H14A 0.6193 0.1286 0.9999 0.047 Uiso calc R 1 . .
H H14B 0.8631 0.1591 1.0028 0.047 Uiso calc R 1 . .
C C15 0.7543(4) 0.0330(2) 0.93597(11) 0.0441(6) Uani d . 1 . .
H H15A 0.7712 -0.0331 0.9605 0.053 Uiso calc R 1 . .
C C16 0.5573(4) 0.0060(2) 0.89403(12) 0.0498(6) Uani d . 1 . .
H H16A 0.4366 -0.0086 0.9170 0.060 Uiso calc R 1 . .
H H16B 0.5672 -0.0633 0.8688 0.060 Uiso calc R 1 . .
C C17 0.5313(4) 0.1090(2) 0.85546(11) 0.0460(6) Uani d . 1 . .
H H17A 0.4046 0.0916 0.8286 0.055 Uiso calc R 1 . .
C C18 0.7210(4) 0.1309(3) 0.81899(11) 0.0539(7) Uani d . 1 . .
H H18A 0.7045 0.1956 0.7941 0.065 Uiso calc R 1 . .
H H18B 0.7328 0.0625 0.7933 0.065 Uiso calc R 1 . .
C C19 0.9435(4) 0.0554(2) 0.89951(13) 0.0514(7) Uani d . 1 . .
H H19A 0.9563 -0.0133 0.8742 0.062 Uiso calc R 1 . .
H H19B 1.0694 0.0716 0.9260 0.062 Uiso calc R 1 . .
C C20 0.9185(4) 0.1586(2) 0.86126(11) 0.0458(6) Uani d . 1 . .
H H20A 1.0402 0.1723 0.8379 0.055 Uiso calc R 1 . .
C C21 0.4410(6) 1.0064(3) 0.37104(14) 0.0785(10) Uani d . 1 . .
H H21A 0.2931 0.9859 0.3635 0.118 Uiso calc R 1 . .
H H21B 0.5080 0.9951 0.3349 0.118 Uiso calc R 1 . .
H H21C 0.4687 1.0866 0.3853 0.118 Uiso calc R 1 . .
C C22 0.5244(4) 0.9307(2) 0.41724(11) 0.0480(6) Uani d . 1 . .
C C23 0.7334(5) 0.9425(2) 0.43641(12) 0.0541(7) Uani d . 1 . .
H H23A 0.8241 0.9993 0.4209 0.065 Uiso calc R 1 . .
C C24 0.8118(4) 0.8718(2) 0.47826(11) 0.0463(6) Uani d . 1 . .
H H24A 0.9535 0.8811 0.4904 0.056 Uiso calc R 1 . .
C C25 0.6786(3) 0.7876(2) 0.50179(10) 0.0362(5) Uani d . 1 . .
C C26 0.4681(4) 0.7753(3) 0.48367(12) 0.0509(7) Uani d . 1 . .
H H26A 0.3768 0.7196 0.4997 0.061 Uiso calc R 1 . .
C C27 0.3941(4) 0.8462(3) 0.44176(12) 0.0525(7) Uani d . 1 . .
H H27A 0.2524 0.8369 0.4296 0.063 Uiso calc R 1 . .
C C28 1.0559(6) 0.8874(3) 0.70974(14) 0.0758(10) Uani d . 1 . .
H H28A 1.2028 0.9116 0.7170 0.114 Uiso calc R 1 . .
H H28B 0.9827 0.9546 0.7059 0.114 Uiso calc R 1 . .
H H28C 1.0310 0.8386 0.6737 0.114 Uiso calc R 1 . .
C C29 0.9792(4) 0.8206(2) 0.76101(11) 0.0474(6) Uani d . 1 . .
C C30 1.1150(4) 0.8022(2) 0.80870(11) 0.0460(6) Uani d . 1 . .
H H30A 1.2555 0.8302 0.8084 0.055 Uiso calc R 1 . .
C C31 1.0482(4) 0.7432(2) 0.85693(11) 0.0423(6) Uani d . 1 . .
H H31A 1.1430 0.7314 0.8883 0.051 Uiso calc R 1 . .
C C32 0.8394(4) 0.70212(19) 0.85811(10) 0.0361(5) Uani d . 1 . .
C C33 0.7015(4) 0.7182(2) 0.81016(11) 0.0479(6) Uani d . 1 . .
H H33A 0.5612 0.6897 0.8103 0.057 Uiso calc R 1 . .
C C34 0.7716(5) 0.7760(2) 0.76237(12) 0.0551(7) Uani d . 1 . .
H H34A 0.6778 0.7854 0.7303 0.066 Uiso calc R 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'
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
O3 S1 O2 . . 113.03(14) ?
O3 S1 O1 . . 113.08(11) ?
O2 S1 O1 . . 110.73(13) ?
O3 S1 C25 . . 106.86(11) ?
O2 S1 C25 . . 105.94(11) ?
O1 S1 C25 . . 106.65(11) ?
O5 S2 O4 . . 113.53(17) ?
O5 S2 O6 . . 111.87(17) ?
O4 S2 O6 . . 110.51(13) ?
O5 S2 C32 . . 106.22(12) ?
O4 S2 C32 . . 107.86(12) ?
O6 S2 C32 . . 106.43(12) ?
C11 N1 H1E . . 111.5(18) ?
C11 N1 H1D . . 105.9(19) ?
H1E N1 H1D . . 109(3) ?
C11 N1 H1C . . 109.6(19) ?
H1E N1 H1C . . 112(3) ?
H1D N1 H1C . . 108(3) ?
C2 N2 H2C . . 110.1(17) ?
C2 N2 H2B . . 110(2) ?
H2C N2 H2B . . 112(3) ?
C2 N2 H2A . . 110.5(18) ?
H2C N2 H2A . . 106(2) ?
H2B N2 H2A . . 109(3) ?
C2 C1 C6 . . 108.78(19) ?
C2 C1 H1A . . 109.9 ?
C6 C1 H1A . . 109.9 ?
C2 C1 H1B . . 109.9 ?
C6 C1 H1B . . 109.9 ?
H1A C1 H1B . . 108.3 ?
N2 C2 C3 . . 109.12(19) ?
N2 C2 C7 . . 108.77(18) ?
C3 C2 C7 . . 110.1(2) ?
N2 C2 C1 . . 109.05(18) ?
C3 C2 C1 . . 110.0(2) ?
C7 C2 C1 . . 109.8(2) ?
C2 C3 C4 . . 109.0(2) ?
C2 C3 H3A . . 109.9 ?
C4 C3 H3A . . 109.9 ?
C2 C3 H3B . . 109.9 ?
C4 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C10 C4 C5 . . 109.6(2) ?
C10 C4 C3 . . 109.9(2) ?
C5 C4 C3 . . 108.8(2) ?
C10 C4 H4A . . 109.5 ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C6 C5 C4 . . 110.0(2) ?
C6 C5 H5A . . 109.7 ?
C4 C5 H5A . . 109.7 ?
C6 C5 H5B . . 109.7 ?
C4 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
C9 C6 C5 . . 109.7(2) ?
C9 C6 C1 . . 109.4(2) ?
C5 C6 C1 . . 109.2(2) ?
C9 C6 H6A . . 109.5 ?
C5 C6 H6A . . 109.5 ?
C1 C6 H6A . . 109.5 ?
C2 C7 C8 . . 109.01(19) ?
C2 C7 H7A . . 109.9 ?
C8 C7 H7A . . 109.9 ?
C2 C7 H7B . . 109.9 ?
C8 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
C7 C8 C10 . . 109.6(2) ?
C7 C8 C9 . . 109.6(2) ?
C10 C8 C9 . . 109.2(2) ?
C7 C8 H8A . . 109.5 ?
C10 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C6 C9 C8 . . 109.5(2) ?
C6 C9 H9A . . 109.8 ?
C8 C9 H9A . . 109.8 ?
C6 C9 H9B . . 109.8 ?
C8 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
C4 C10 C8 . . 109.3(2) ?
C4 C10 H10A . . 109.8 ?
C8 C10 H10A . . 109.8 ?
C4 C10 H10B . . 109.8 ?
C8 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
N1 C11 C12 . . 108.65(18) ?
N1 C11 C14 . . 108.76(18) ?
C12 C11 C14 . . 109.98(18) ?
N1 C11 C13 . . 109.11(18) ?
C12 C11 C13 . . 110.30(18) ?
C14 C11 C13 . . 110.00(18) ?
C11 C12 C17 . . 109.03(18) ?
C11 C12 H12A . . 109.9 ?
C17 C12 H12A . . 109.9 ?
C11 C12 H12B . . 109.9 ?
C17 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
C11 C13 C20 . . 108.48(19) ?
C11 C13 H13A . . 110.0 ?
C20 C13 H13A . . 110.0 ?
C11 C13 H13B . . 110.0 ?
C20 C13 H13B . . 110.0 ?
H13A C13 H13B . . 108.4 ?
C11 C14 C15 . . 108.98(18) ?
C11 C14 H14A . . 109.9 ?
C15 C14 H14A . . 109.9 ?
C11 C14 H14B . . 109.9 ?
C15 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
C16 C15 C19 . . 109.4(2) ?
C16 C15 C14 . . 109.8(2) ?
C19 C15 C14 . . 108.9(2) ?
C16 C15 H15A . . 109.6 ?
C19 C15 H15A . . 109.6 ?
C14 C15 H15A . . 109.6 ?
C15 C16 C17 . . 109.6(2) ?
C15 C16 H16A . . 109.8 ?
C17 C16 H16A . . 109.8 ?
C15 C16 H16B . . 109.8 ?
C17 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
C18 C17 C16 . . 109.5(2) ?
C18 C17 C12 . . 109.5(2) ?
C16 C17 C12 . . 109.1(2) ?
C18 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
C12 C17 H17A . . 109.6 ?
C17 C18 C20 . . 109.3(2) ?
C17 C18 H18A . . 109.8 ?
C20 C18 H18A . . 109.8 ?
C17 C18 H18B . . 109.8 ?
C20 C18 H18B . . 109.8 ?
H18A C18 H18B . . 108.3 ?
C15 C19 C20 . . 109.8(2) ?
C15 C19 H19A . . 109.7 ?
C20 C19 H19A . . 109.7 ?
C15 C19 H19B . . 109.7 ?
C20 C19 H19B . . 109.7 ?
H19A C19 H19B . . 108.2 ?
C19 C20 C13 . . 109.7(2) ?
C19 C20 C18 . . 109.1(2) ?
C13 C20 C18 . . 109.9(2) ?
C19 C20 H20A . . 109.4 ?
C13 C20 H20A . . 109.4 ?
C18 C20 H20A . . 109.4 ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C22 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 117.6(2) ?
C23 C22 C21 . . 121.3(3) ?
C27 C22 C21 . . 121.1(3) ?
C22 C23 C24 . . 121.6(2) ?
C22 C23 H23A . . 119.2 ?
C24 C23 H23A . . 119.2 ?
C25 C24 C23 . . 119.7(2) ?
C25 C24 H24A . . 120.1 ?
C23 C24 H24A . . 120.1 ?
C24 C25 C26 . . 119.5(2) ?
C24 C25 S1 . . 121.00(18) ?
C26 C25 S1 . . 119.45(18) ?
C27 C26 C25 . . 119.7(2) ?
C27 C26 H26A . . 120.1 ?
C25 C26 H26A . . 120.1 ?
C26 C27 C22 . . 121.9(2) ?
C26 C27 H27A . . 119.1 ?
C22 C27 H27A . . 119.1 ?
C29 C28 H28A . . 109.5 ?
C29 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C29 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 117.6(2) ?
C30 C29 C28 . . 120.6(3) ?
C34 C29 C28 . . 121.7(3) ?
C29 C30 C31 . . 121.9(2) ?
C29 C30 H30A . . 119.1 ?
C31 C30 H30A . . 119.1 ?
C32 C31 C30 . . 119.6(2) ?
C32 C31 H31A . . 120.2 ?
C30 C31 H31A . . 120.2 ?
C31 C32 C33 . . 119.3(2) ?
C31 C32 S2 . . 120.51(18) ?
C33 C32 S2 . . 120.14(19) ?
C34 C33 C32 . . 120.2(2) ?
C34 C33 H33A . . 119.9 ?
C32 C33 H33A . . 119.9 ?
C33 C34 C29 . . 121.4(2) ?
C33 C34 H34A . . 119.3 ?
C29 C34 H34A . . 119.3 ?
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 O3 . 1.4474(19) ?
S1 O2 . 1.452(2) ?
S1 O1 . 1.4535(18) ?
S1 C25 . 1.775(2) ?
S2 O5 . 1.434(2) ?
S2 O4 . 1.438(2) ?
S2 O6 . 1.451(2) ?
S2 C32 . 1.771(2) ?
N1 C11 . 1.500(3) ?
N1 H1E . 0.886(17) ?
N1 H1D . 0.897(17) ?
N1 H1C . 0.894(17) ?
N2 C2 . 1.502(3) ?
N2 H2C . 0.908(17) ?
N2 H2B . 0.894(18) ?
N2 H2A . 0.894(17) ?
C1 C2 . 1.526(3) ?
C1 C6 . 1.538(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.518(3) ?
C2 C7 . 1.525(3) ?
C3 C4 . 1.535(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C10 . 1.523(4) ?
C4 C5 . 1.525(4) ?
C4 H4A . 0.9800 ?
C5 C6 . 1.520(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C9 . 1.519(4) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.528(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C10 . 1.531(4) ?
C8 C9 . 1.533(4) ?
C8 H8A . 0.9800 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.521(3) ?
C11 C14 . 1.524(3) ?
C11 C13 . 1.527(3) ?
C12 C17 . 1.537(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C20 . 1.530(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.532(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.525(4) ?
C15 C19 . 1.527(4) ?
C15 H15A . 0.9800 ?
C16 C17 . 1.530(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.530(4) ?
C17 H17A . 0.9800 ?
C18 C20 . 1.532(4) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.527(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9800 ?
C21 C22 . 1.507(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.379(4) ?
C22 C27 . 1.383(4) ?
C23 C24 . 1.388(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.381(3) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.382(3) ?
C26 C27 . 1.379(4) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C28 C29 . 1.507(4) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.381(4) ?
C29 C34 . 1.386(4) ?
C30 C31 . 1.384(3) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.382(3) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.386(3) ?
C33 C34 . 1.376(4) ?
C33 H33A . 0.9300 ?
C34 H34A . 0.9300 ?
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
N1 H1C O4 . 0.894(17) 2.016(18) 2.908(3) 177(3)
N1 H1D O5 2_667 0.897(17) 1.988(18) 2.883(3) 177(3)
N1 H1E O6 2_767 0.886(17) 1.924(18) 2.806(3) 173(3)
N2 H2C O1 . 0.908(17) 1.930(18) 2.834(3) 174(3)
N2 H2B O2 2_666 0.894(18) 1.921(19) 2.806(3) 170(3)
N2 H2A O3 1_455 0.894(17) 2.009(18) 2.901(3) 175(3)
C4 H4A Cg10 1_455 0.98 3.1750 3.878(3) 130
C7 H7B Cg9 2_666 0.97 2.8691 3.801(3) 161
C19 H19B Cg10 1_545 0.97 2.9088 3.861(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 N2 . . . . 179.9(2) ?
C6 C1 C2 C3 . . . . -60.5(3) ?
C6 C1 C2 C7 . . . . 60.8(3) ?
N2 C2 C3 C4 . . . . -179.4(2) ?
C7 C2 C3 C4 . . . . -60.1(3) ?
C1 C2 C3 C4 . . . . 61.0(3) ?
C2 C3 C4 C10 . . . . 59.7(3) ?
C2 C3 C4 C5 . . . . -60.4(3) ?
C10 C4 C5 C6 . . . . -59.5(3) ?
C3 C4 C5 C6 . . . . 60.7(3) ?
C4 C5 C6 C9 . . . . 59.4(3) ?
C4 C5 C6 C1 . . . . -60.5(3) ?
C2 C1 C6 C9 . . . . -60.4(3) ?
C2 C1 C6 C5 . . . . 59.7(3) ?
N2 C2 C7 C8 . . . . -180.0(2) ?
C3 C2 C7 C8 . . . . 60.5(3) ?
C1 C2 C7 C8 . . . . -60.7(3) ?
C2 C7 C8 C10 . . . . -60.0(3) ?
C2 C7 C8 C9 . . . . 59.8(3) ?
C5 C6 C9 C8 . . . . -59.7(3) ?
C1 C6 C9 C8 . . . . 60.1(3) ?
C7 C8 C9 C6 . . . . -60.0(3) ?
C10 C8 C9 C6 . . . . 60.1(3) ?
C5 C4 C10 C8 . . . . 59.9(3) ?
C3 C4 C10 C8 . . . . -59.7(3) ?
C7 C8 C10 C4 . . . . 59.9(3) ?
C9 C8 C10 C4 . . . . -60.1(3) ?
N1 C11 C12 C17 . . . . -179.86(19) ?
C14 C11 C12 C17 . . . . -60.9(2) ?
C13 C11 C12 C17 . . . . 60.6(2) ?
N1 C11 C13 C20 . . . . 179.99(19) ?
C12 C11 C13 C20 . . . . -60.7(2) ?
C14 C11 C13 C20 . . . . 60.8(2) ?
N1 C11 C14 C15 . . . . 179.24(19) ?
C12 C11 C14 C15 . . . . 60.4(2) ?
C13 C11 C14 C15 . . . . -61.3(2) ?
C11 C14 C15 C16 . . . . -59.6(3) ?
C11 C14 C15 C19 . . . . 60.2(2) ?
C19 C15 C16 C17 . . . . -59.6(3) ?
C14 C15 C16 C17 . . . . 59.9(3) ?
C15 C16 C17 C18 . . . . 59.9(3) ?
C15 C16 C17 C12 . . . . -60.0(3) ?
C11 C12 C17 C18 . . . . -59.6(3) ?
C11 C12 C17 C16 . . . . 60.3(2) ?
C16 C17 C18 C20 . . . . -60.1(3) ?
C12 C17 C18 C20 . . . . 59.5(3) ?
C16 C15 C19 C20 . . . . 60.1(3) ?
C14 C15 C19 C20 . . . . -59.9(3) ?
C15 C19 C20 C13 . . . . 60.2(3) ?
C15 C19 C20 C18 . . . . -60.3(3) ?
C11 C13 C20 C19 . . . . -59.8(2) ?
C11 C13 C20 C18 . . . . 60.2(3) ?
C17 C18 C20 C19 . . . . 60.1(3) ?
C17 C18 C20 C13 . . . . -60.2(3) ?
C27 C22 C23 C24 . . . . 0.7(4) ?
C21 C22 C23 C24 . . . . -179.0(3) ?
C22 C23 C24 C25 . . . . -0.3(4) ?
C23 C24 C25 C26 . . . . -0.5(4) ?
C23 C24 C25 S1 . . . . 176.9(2) ?
O3 S1 C25 C24 . . . . 8.2(2) ?
O2 S1 C25 C24 . . . . -112.6(2) ?
O1 S1 C25 C24 . . . . 129.4(2) ?
O3 S1 C25 C26 . . . . -174.4(2) ?
O2 S1 C25 C26 . . . . 64.8(2) ?
O1 S1 C25 C26 . . . . -53.2(2) ?
C24 C25 C26 C27 . . . . 0.9(4) ?
S1 C25 C26 C27 . . . . -176.5(2) ?
C25 C26 C27 C22 . . . . -0.5(4) ?
C23 C22 C27 C26 . . . . -0.3(4) ?
C21 C22 C27 C26 . . . . 179.4(3) ?
C34 C29 C30 C31 . . . . -1.1(4) ?
C28 C29 C30 C31 . . . . 178.7(3) ?
C29 C30 C31 C32 . . . . -0.6(4) ?
C30 C31 C32 C33 . . . . 1.6(4) ?
C30 C31 C32 S2 . . . . -175.92(18) ?
O5 S2 C32 C31 . . . . 99.4(2) ?
O4 S2 C32 C31 . . . . -138.5(2) ?
O6 S2 C32 C31 . . . . -19.9(2) ?
O5 S2 C32 C33 . . . . -78.1(2) ?
O4 S2 C32 C33 . . . . 44.0(2) ?
O6 S2 C32 C33 . . . . 162.6(2) ?
C31 C32 C33 C34 . . . . -1.0(4) ?
S2 C32 C33 C34 . . . . 176.6(2) ?
C32 C33 C34 C29 . . . . -0.7(4) ?
C30 C29 C34 C33 . . . . 1.7(4) ?
C28 C29 C34 C33 . . . . -178.0(3) ?
