#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:37 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115929
loop_
_publ_author_name
'Dan Dumitrescu'
'Yves-Marie Legrand'
'Eddy Petit'
'Arie van der Lee'
'Mihail Barboiu'
_publ_section_title
;
 Progressive compression of 1,omega-diammonium-alkanes inside a rigid
 crystalline molecular cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              14086
_journal_paper_doi               10.1039/C4cc03866E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C16 H6 O12 S4, C11 H28 N2, 2(C H6 N3), 2(H2 O)'
_chemical_formula_sum            'C29 H50 N8 O14 S4'
_chemical_formula_weight         863.05
_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   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                96.289(3)
_cell_angle_beta                 95.622(3)
_cell_angle_gamma                94.839(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8826(4)
_cell_length_b                   10.2939(4)
_cell_length_c                   9.8156(4)
_cell_measurement_reflns_used    8267
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.0910
_cell_measurement_theta_min      2.0830
_cell_volume                     983.19(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
  1 omega   12.00   72.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   19.0000  150.0000 60

  2 omega   68.00   95.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   57.0000 -150.0000 27

  3 omega  -23.00   68.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169 -100.0000   60.0000 91

  4 omega   28.00   96.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   77.0000  -60.0000 68

  5 omega   43.00   68.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169 -100.0000 -180.0000 25

  6 omega   10.00   93.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   57.0000 -180.0000 83

  7 omega   -1.00   68.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169 -100.0000  -90.0000 69

  8 omega -103.00  -78.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9544  179.0000 -150.0000 25

  9 omega   -4.00   96.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   77.0000  150.0000 100

 10 omega    5.00   95.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   57.0000  -90.0000 90

 11 omega  -43.00   46.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169  -57.0000 -180.0000 89

 12 omega   34.00  102.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169  179.0000   60.0000 68

 13 omega -103.00  -56.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9544 -179.0000    0.0000 47

 14 omega  -97.00    3.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9544  -77.0000   30.0000 100

 15 omega   -4.00   96.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169   77.0000  -30.0000 100

 16 omega   34.00  102.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169  179.0000  150.0000 68

 17 omega   34.00   84.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169  179.0000    0.0000 50

 18 omega  -43.00   46.00   1.0000  147.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0169  -57.0000  120.0000 89

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0581866000
_diffrn_orient_matrix_UB_12      0.0257566000
_diffrn_orient_matrix_UB_13      0.0243784000
_diffrn_orient_matrix_UB_21      0.0219316000
_diffrn_orient_matrix_UB_22      0.0657031000
_diffrn_orient_matrix_UB_23      -0.0178313000
_diffrn_orient_matrix_UB_31      -0.0384888000
_diffrn_orient_matrix_UB_32      -0.0164025000
_diffrn_orient_matrix_UB_33      -0.0627459000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31497
_diffrn_reflns_theta_full        28.552
_diffrn_reflns_theta_max         32.446
_diffrn_reflns_theta_min         2.000
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0004576
_refine_ls_shift/su_mean         0.0000217
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are:
 14.7 14.1 13.5 4.57 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0539
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                5199
_reflns_number_total             6688
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0479
_oxford_refine_ls_scale          4.238(9)
_oxford_reflns_number_all        6688
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c4cc03866e2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7115929
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_length_a            9.8156(4)
_cell_oxdiff_length_b            9.8831(4)
_cell_oxdiff_length_c            10.2952(4)
_cell_oxdiff_angle_alpha         94.845(3)
_cell_oxdiff_angle_beta          96.293(3)
_cell_oxdiff_angle_gamma         95.622(3)
_cell_oxdiff_volume              983.34(7)
_montpellier_reflns_maxres       0.66
_montpellier_reflns_completeness_maxres 94.29
_montpellier_reflns_redundancy_maxres 4.71
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE N   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE N   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE N   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE N   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S)  H   ( 183,X'S) 
RIDE C   (  191,X'S) H   ( 1911,X'S) H   ( 1912,X'S) 
RIDE C   (  201,X'S) H   ( 2011,X'S) H   ( 2012,X'S) 
RIDE C   (  211,X'S) H   ( 2111,X'S) H   ( 2112,X'S) 
RIDE C   (  221,X'S) H   ( 2211,X'S) H   ( 2212,X'S) 
RIDE C   (  192,X'S) H   ( 1921,X'S) H   ( 1922,X'S)
RIDE C   (  202,X'S) H   ( 2021,X'S) H   ( 2022,X'S) 
RIDE C   (  212,X'S) H   ( 2121,X'S) H   ( 2122,X'S)
RIDE C   (  222,X'S) H   ( 2221,X'S) H   ( 2222,X'S) 
RIDE C   (  232,X'S) H   ( 2321,X'S) H   ( 2322,X'S) 
RIDE C   (  241,X'S) H   ( 2411,X'S) H   ( 2412,X'S) 
RIDE C   (  242,X'S) H   ( 2421,X'S) H   ( 2422,X'S) 
RIDE O(17,X'S) H(171,X'S) H(172,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.02 = C(191) TO C(192), C(201) TO C(202), C(211) TO C(212), 
CONT C(221) TO C(222), C(241) TO C(242), C(232) TO C(241), C(232) TO C(222) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
S1 S 0.40880(3) 0.37230(3) 0.79005(4) 0.0263 1.0000 Uani . . .
O2 O 0.50523(13) 0.46560(13) 0.74148(16) 0.0441 1.0000 Uani . . .
O3 O 0.33827(14) 0.42963(12) 0.90236(13) 0.0400 1.0000 Uani . . .
O4 O 0.31298(13) 0.30284(13) 0.67854(13) 0.0400 1.0000 Uani . . .
C5 C 0.50651(12) 0.25261(12) 0.85900(13) 0.0229 1.0000 Uani . . .
C6 C 0.44440(11) 0.14461(12) 0.91345(13) 0.0212 1.0000 Uani . . .
C7 C 0.29924(12) 0.11936(13) 0.91245(15) 0.0256 1.0000 Uani . . .
H71 H 0.2376 0.1763 0.8721 0.0500 1.0000 Uiso R . .
C8 C 0.24273(12) 0.01613(13) 0.96825(15) 0.0257 1.0000 Uani . . .
C9 C 0.67426(11) 0.07323(11) 0.96882(13) 0.0215 1.0000 Uani . . .
C10 C 0.52974(11) 0.05499(11) 0.97062(12) 0.0197 1.0000 Uani . . .
C11 C 0.72955(12) 0.17967(12) 0.90646(14) 0.0233 1.0000 Uani . . .
C12 C 0.64669(12) 0.26834(12) 0.85425(14) 0.0258 1.0000 Uani . . .
H121 H 0.6948 0.3396 0.8116 0.0500 1.0000 Uiso R . .
S13 S 0.90714(3) 0.20368(3) 0.88755(4) 0.0282 1.0000 Uani . . .
O14 O 0.94462(12) 0.08444(13) 0.81508(14) 0.0407 1.0000 Uani . . .
O15 O 0.92066(13) 0.31537(16) 0.8101(2) 0.0615 1.0000 Uani . . .
O16 O 0.97781(12) 0.23083(14) 1.02687(15) 0.0442 1.0000 Uani . . .
O17 O 0.0865(4) 0.1247(5) 0.5605(3) 0.1337 1.0000 Uani . . .
N18 N 0.09668(15) 0.53743(14) 0.81667(17) 0.0383 1.0000 Uani . . .
H183 H 0.1695 0.5138 0.8553 0.0500 1.0000 Uiso R . .
H302 H 0.3895 0.4305 0.3893 0.0500 1.0000 Uiso R . .
H321 H 0.3221 0.3786 0.1610 0.0500 1.0000 Uiso R . .
H301 H 0.3282 0.3361 0.4862 0.0500 1.0000 Uiso R . .
H81 H 0.1535 0.0011 0.9693 0.0500 1.0000 Uiso R . .
H331 H 0.1217 0.1474 0.2305 0.0500 1.0000 Uiso R . .
H322 H 0.2096 0.2902 0.0966 0.0500 1.0000 Uiso R . .
H332 H 0.1486 0.1821 0.3986 0.0500 1.0000 Uiso R . .
H171 H 0.1551 0.1789 0.5960 0.1580 1.0000 Uiso R . .
H182 H 0.0417 0.4741 0.8225 0.0500 1.0000 Uiso R . .
H181 H 0.0732 0.6057 0.8644 0.0500 1.0000 Uiso R . .
C31 C 0.24946(18) 0.29699(16) 0.28980(17) 0.0367 1.0000 Uani . . .
N32 N 0.2579(2) 0.3380(2) 0.16771(17) 0.0513 1.0000 Uani . . .
N33 N 0.1592(2) 0.1983(2) 0.3029(2) 0.0594 1.0000 Uani . . .
H172 H 0.0456 0.1130 0.6322 0.1580 1.0000 Uiso R . .
C191 C 0.1231(4) 0.5797(4) 0.6841(4) 0.0379 0.5000 Uani . U 1
N30 N 0.3272(2) 0.35907(19) 0.39842(17) 0.0519 1.0000 Uani . . 1
H1911 H 0.0416 0.6053 0.6393 0.0463 0.5000 Uiso R . 1
H2011 H 0.1941 0.7638 0.7615 0.0603 0.5000 Uiso R . 1
H2012 H 0.3071 0.6680 0.7587 0.0603 0.5000 Uiso R . 1
C211 C 0.2689(7) 0.7414(5) 0.5771(7) 0.0604 0.5000 Uani . U 1
H2111 H 0.1911 0.7641 0.5233 0.0788 0.5000 Uiso R . 1
H2112 H 0.3097 0.6746 0.5255 0.0788 0.5000 Uiso R . 1
C221 C 0.3727(7) 0.8597(5) 0.6110(6) 0.0595 0.5000 Uani . U 1
H1912 H 0.1545 0.5099 0.6278 0.0463 0.5000 Uiso R . 1
C201 C 0.2290(4) 0.6940(4) 0.7082(5) 0.0438 0.5000 Uani . U 1
C241 C 0.4260(7) 0.9158(6) 0.4833(6) 0.0660 0.5000 Uani . U 1
H2412 H 0.4695 0.8507 0.4322 0.0875 0.5000 Uiso R . 1
H2411 H 0.3519 0.9414 0.4263 0.0875 0.5000 Uiso R . 1
H2211 H 0.3294 0.9259 0.6608 0.0740 0.5000 Uiso R . 1
H2212 H 0.4476 0.8360 0.6682 0.0740 0.5000 Uiso R . 1
H1921 H -0.0131 0.5828 0.6487 0.0711 0.5000 Uiso R . 2
C212 C 0.2371(7) 0.7263(7) 0.6491(9) 0.0741 0.5000 Uani . U 2
H2022 H 0.1266 0.6088 0.5019 0.0974 0.5000 Uiso R . 2
H2021 H 0.2373 0.5400 0.5823 0.0974 0.5000 Uiso R . 2
C222 C 0.3160(9) 0.7882(8) 0.5469(8) 0.0769 0.5000 Uani . U 2
H2221 H 0.2519 0.8084 0.4755 0.0920 0.5000 Uiso R . 2
H2222 H 0.3706 0.7240 0.5104 0.0920 0.5000 Uiso R . 2
C232 C 0.4093(8) 0.9078(9) 0.5929(7) 0.0760 0.5000 Uani . U 2
H2321 H 0.3575 0.9708 0.6365 0.0905 0.5000 Uiso R . 2
H2322 H 0.4794 0.8870 0.6579 0.0905 0.5000 Uiso R . 2
H2121 H 0.1707 0.7827 0.6762 0.1585 0.5000 Uiso R . 2
H2122 H 0.2977 0.7154 0.7275 0.1585 0.5000 Uiso R . 2
C192 C 0.0665(7) 0.5382(6) 0.6629(6) 0.0602 0.5000 Uani . U 2
C242 C 0.4742(8) 0.9681(7) 0.4769(7) 0.0773 0.5000 Uani . U 2
H1922 H 0.0478 0.4494 0.6228 0.0711 0.5000 Uiso R . 2
C202 C 0.1688(9) 0.5989(7) 0.5909(8) 0.0828 0.5000 Uani . U 2
H2421 H 0.4026 0.9926 0.4159 0.1462 0.5000 Uiso R . 2
H2422 H 0.5190 0.9012 0.4301 0.1462 0.5000 Uiso R . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.45 7.0 75.87 0.026 100.0 100.00
1 1.45 1.16 6.5 43.85 0.027 100.0 100.00
2 1.16 1.01 5.8 28.15 0.040 100.0 100.00
3 1.01 0.92 5.2 19.11 0.060 100.0 100.00
4 0.92 0.85 4.8 13.87 0.082 100.0 100.00
5 0.85 0.80 4.4 10.55 0.101 100.0 100.00
6 0.80 0.76 4.1 7.96 0.137 100.0 100.00
7 0.76 0.73 3.8 7.49 0.141 100.0 100.00
8 0.73 0.70 3.6 5.66 0.191 99.7 99.97
9 0.70 0.66 1.8 3.62 0.217 62.7 94.29
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . S1 O3 . 113.30(9) yes
O2 . S1 O4 . 112.26(8) yes
O3 . S1 O4 . 111.53(8) yes
O2 . S1 C5 . 106.22(6) yes
O3 . S1 C5 . 106.29(7) yes
O4 . S1 C5 . 106.68(7) yes
S1 . C5 C6 . 121.59(9) yes
S1 . C5 C12 . 117.30(9) yes
C6 . C5 C12 . 121.09(11) yes
C5 . C6 C7 . 123.19(10) yes
C5 . C6 C10 . 118.35(10) yes
C7 . C6 C10 . 118.46(10) yes
C6 . C7 H71 . 121.1 no
C6 . C7 C8 . 121.78(11) yes
H71 . C7 C8 . 117.1 no
C9 2_657 C8 C7 . 121.23(11) yes
C9 2_657 C8 H81 . 116.7 no
C7 . C8 H81 . 122.1 no
C8 2_657 C9 C10 . 118.85(10) yes
C8 2_657 C9 C11 . 122.71(10) yes
C10 . C9 C11 . 118.44(10) yes
C10 2_657 C10 C9 . 119.65(12) yes
C10 2_657 C10 C6 . 119.94(12) yes
C9 . C10 C6 . 120.41(10) yes
C9 . C11 C12 . 120.92(11) yes
C9 . C11 S13 . 121.81(9) yes
C12 . C11 S13 . 117.25(9) yes
C5 . C12 C11 . 120.67(11) yes
C5 . C12 H121 . 124.2 no
C11 . C12 H121 . 115.1 no
C11 . S13 O14 . 107.54(6) yes
C11 . S13 O15 . 104.88(7) yes
O14 . S13 O15 . 113.01(11) yes
C11 . S13 O16 . 106.32(7) yes
O14 . S13 O16 . 111.96(8) yes
O15 . S13 O16 . 112.51(11) yes
H171 . O17 H172 . 101.0 no
H183 . N18 H182 . 101.4 no
H183 . N18 H181 . 109.9 no
H182 . N18 H181 . 109.0 no
H183 . N18 C191 . 109.1 no
H182 . N18 C191 . 121.8 no
H181 . N18 C191 . 105.5 no
N32 . C31 N33 . 119.65(18) yes
N32 . C31 N30 . 119.54(16) yes
N33 . C31 N30 . 120.74(17) yes
H322 . N32 C31 . 116.9 no
H322 . N32 H321 . 122.4 no
C31 . N32 H321 . 115.1 no
H332 . N33 C31 . 115.1 no
H332 . N33 H331 . 124.4 no
C31 . N33 H331 . 120.0 no
N18 . C191 H1911 . 109.8 no
N18 . C191 H1912 . 109.8 no
H1911 . C191 H1912 . 109.5 no
N18 . C191 C201 . 108.7(3) yes
H1911 . C191 C201 . 109.2 no
H1912 . C191 C201 . 109.8 no
H302 . N30 H301 . 114.5 no
H302 . N30 C31 . 120.6 no
H301 . N30 C31 . 124.8 no
H2111 . C211 H2112 . 109.5 no
H2111 . C211 C221 . 109.6 no
H2112 . C211 C221 . 108.1 no
H2111 . C211 C201 . 110.4 no
H2112 . C211 C201 . 109.8 no
C221 . C211 C201 . 109.5(5) yes
C211 . C221 C241 . 114.6(5) yes
C211 . C221 H2211 . 106.8 no
C241 . C221 H2211 . 108.5 no
C211 . C221 H2212 . 108.2 no
C241 . C221 H2212 . 109.2 no
H2211 . C221 H2212 . 109.5 no
C211 . C201 C191 . 113.0(4) yes
C211 . C201 H2012 . 109.3 no
C191 . C201 H2012 . 107.8 no
C211 . C201 H2011 . 108.8 no
C191 . C201 H2011 . 108.4 no
H2012 . C201 H2011 . 109.5 no
C221 . C241 H2412 . 109.6 no
C221 . C241 H2411 . 109.8 no
H2412 . C241 H2411 . 109.5 no
C222 . C212 H2121 . 108.5 no
C222 . C212 H2122 . 109.2 no
H2121 . C212 H2122 . 109.5 no
C222 . C212 C202 . 111.4(7) yes
H2121 . C212 C202 . 109.2 no
H2122 . C212 C202 . 109.0 no
C212 . C222 H2221 . 107.4 no
C212 . C222 H2222 . 106.7 no
H2221 . C222 H2222 . 109.5 no
C212 . C222 C232 . 119.4(6) yes
H2221 . C222 C232 . 107.4 no
H2222 . C222 C232 . 106.3 no
C222 . C232 H2321 . 107.3 no
C222 . C232 H2322 . 108.4 no
H2321 . C232 H2322 . 109.5 no
C222 . C232 C242 . 114.2(6) yes
H2321 . C232 C242 . 108.3 no
H2322 . C232 C242 . 109.0 no
N18 . C192 H1921 . 106.8 no
N18 . C192 H1922 . 107.4 no
H1921 . C192 H1922 . 109.5 no
N18 . C192 C202 . 118.1(6) yes
H1921 . C192 C202 . 107.3 no
H1922 . C192 C202 . 107.6 no
C232 . C242 C242 2_676 100.4(10) yes
C232 . C242 H2421 . 107.6 no
C242 2_676 C242 H2421 . 115.3 no
C232 . C242 H2422 . 106.7 no
C242 2_676 C242 H2422 . 116.3 no
H2421 . C242 H2422 . 109.5 no
C212 . C202 C192 . 118.9(7) yes
C212 . C202 H2022 . 107.1 no
C192 . C202 H2022 . 107.0 no
C212 . C202 H2021 . 107.3 no
C192 . C202 H2021 . 106.9 no
H2022 . C202 H2021 . 109.5 no
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 O2 . 1.4466(12) yes
S1 O3 . 1.4583(13) yes
S1 O4 . 1.4551(13) yes
S1 C5 . 1.7787(12) yes
C5 C6 . 1.4063(16) yes
C5 C12 . 1.3872(16) yes
C6 C7 . 1.4351(16) yes
C6 C10 . 1.4245(15) yes
C7 H71 . 0.967 no
C7 C8 . 1.3522(17) yes
C8 C9 2_657 1.4328(16) yes
C8 H81 . 0.883 no
C9 C10 . 1.4268(15) yes
C9 C11 . 1.4090(16) yes
C10 C10 2_657 1.434(2) yes
C11 C12 . 1.3830(17) yes
C11 S13 . 1.7823(12) yes
C12 H121 . 0.994 no
S13 O14 . 1.4446(13) yes
S13 O15 . 1.4502(14) yes
S13 O16 . 1.4601(14) yes
O17 H171 . 0.860 no
O17 H172 . 0.860 no
N18 H183 . 0.847 no
N18 H182 . 0.824 no
N18 H181 . 0.862 no
N18 C191 . 1.457(4) yes
H302 N30 . 0.936 no
H321 N32 . 0.743 no
H301 N30 . 0.917 no
H331 N33 . 0.867 no
H322 N32 . 0.881 no
H332 N33 . 0.986 no
C31 N32 . 1.321(2) yes
C31 N33 . 1.319(2) yes
C31 N30 . 1.320(2) yes
C191 H1911 . 0.950 no
C191 H1912 . 0.950 no
C191 C201 . 1.489(6) yes
H2011 C201 . 0.950 no
H2012 C201 . 0.950 no
C211 H2111 . 0.950 no
C211 H2112 . 0.950 no
C211 C221 . 1.509(7) yes
C211 C201 . 1.502(8) yes
C221 C241 . 1.556(8) yes
C221 H2211 . 0.950 no
C221 H2212 . 0.950 no
C241 H2412 . 0.950 no
C241 H2411 . 0.950 no
H1921 C192 . 0.950 no
C212 C222 . 1.493(11) yes
C212 H2121 . 0.950 no
C212 H2122 . 0.950 no
C212 C202 . 1.453(9) yes
H2022 C202 . 0.950 no
H2021 C202 . 0.950 no
C222 H2221 . 0.950 no
C222 H2222 . 0.950 no
C222 C232 . 1.475(10) yes
C232 H2321 . 0.950 no
C232 H2322 . 0.950 no
C232 C242 . 1.525(9) yes
C192 H1922 . 0.950 no
C192 C202 . 1.429(9) yes
C242 C242 2_676 0.855(12) yes
C242 H2421 . 0.950 no
C242 H2422 . 0.950 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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N18 H183 O3 . 165.82(6) 0.847 1.981 2.810(6) yes
N30 H302 O2 2_666 147.18(6) 0.936 2.062 2.893(6) yes
N32 H321 O2 2_666 149.05(6) 0.743 2.298 2.960(6) yes
N30 H301 O4 . 172.71(8) 0.917 1.973 2.885(6) yes
N33 H331 O14 2_656 133.58(7) 0.867 2.402 3.065(6) yes
N32 H322 O16 1_454 135.94(6) 0.881 2.336 3.031(6) yes
N33 H332 O17 . 165.14(11) 0.986 1.894 2.858(6) yes
O17 H171 O4 . 179.66(11) 0.860 1.977 2.837(6) yes
N18 H182 O15 1_455 171.49(8) 0.824 1.927 2.744(6) yes
N18 H181 O16 2_667 178.22(6) 0.862 2.021 2.882(6) yes
O17 H172 O14 1_455 179.32(9) 0.860 2.173 3.033(6) yes
