#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:56:51 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/49/1554982.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_1554982
loop_
_publ_author_name
'Dumitrescu, Dan'
'Dumitru, Florina'
'Legrand, Yves-Marie'
'Petit, Eddy'
'van der Lee, Arie'
'Barboiu, Mihail'
_publ_section_title
;
 New "pyrene box" cages for adaptive guest conformations.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2178
_journal_page_last               2181
_journal_paper_doi               10.1021/acs.orglett.5b00779
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C12 H30 N2, C16 H6 O12 S4, 2(C H8 N5), 4(H2 O)'
_chemical_formula_sum            'C30 H60 N12 O16 S4'
_chemical_formula_weight         973.18
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 92.7040(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4741(3)
_cell_length_b                   14.6965(3)
_cell_length_c                   22.6791(4)
_cell_measurement_reflns_used    11631
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.9450
_cell_measurement_theta_min      1.7980
_cell_volume                     4485.96(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   69.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  179.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -26.00   70.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892    0.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   80.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892   38.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   32.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   33.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -       15.4892  -50.0000  155.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   23.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   23.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega  -33.00   51.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   23.00   1.0000   39.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2704  -99.0000    0.0000 48

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0291737000
_diffrn_orient_matrix_UB_12      -0.0193237000
_diffrn_orient_matrix_UB_13      0.0220383000
_diffrn_orient_matrix_UB_21      0.0427258000
_diffrn_orient_matrix_UB_22      -0.0222518000
_diffrn_orient_matrix_UB_23      0.0124918000
_diffrn_orient_matrix_UB_31      0.0101081000
_diffrn_orient_matrix_UB_32      0.0382006000
_diffrn_orient_matrix_UB_33      0.0184030000
_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  0.033
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30126
_diffrn_reflns_theta_full        25.282
_diffrn_reflns_theta_max         29.398
_diffrn_reflns_theta_min         1.798
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.74
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1565
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.0030364
_refine_ls_shift/su_mean         0.0001225
_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: 
 7.46 -1.29 4.33 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0751
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0684
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                4783
_reflns_number_total             5597
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.28
_oxford_diffrn_Wilson_scale      0.86
_oxford_refine_ls_r_factor_ref   0.0769
_oxford_refine_ls_scale          1.590(3)
_oxford_reflns_number_all        5597
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            ol5b00779_si_006.cif
_cod_data_source_block           1
_cod_original_cell_volume        4485.97(8)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1554982
_cell_oxdiff_length_a            13.4702(4)
_cell_oxdiff_length_b            14.7012(4)
_cell_oxdiff_length_c            22.6777(6)
_cell_oxdiff_angle_alpha         89.970(2)
_cell_oxdiff_angle_beta          92.667(2)
_cell_oxdiff_angle_gamma         89.982(2)
_cell_oxdiff_volume              4486.0(2)
_montpellier_reflns_maxres       0.72
_montpellier_reflns_completeness_maxres 90.34
_montpellier_reflns_redundancy_maxres 5.30
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
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
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
S1 S 0.28795(5) 0.88455(4) 0.64256(3) 0.0244 1.0000 Uani .
O2 O 0.2612(2) 0.80042(16) 0.61184(10) 0.0446 1.0000 Uani .
O3 O 0.26417(15) 0.96457(15) 0.60687(9) 0.0318 1.0000 Uani .
O4 O 0.38986(15) 0.88465(16) 0.66605(9) 0.0355 1.0000 Uani .
C5 C 0.21273(18) 0.89132(16) 0.70525(10) 0.0212 1.0000 Uani .
C6 C 0.10788(17) 0.89341(16) 0.69945(10) 0.0188 1.0000 Uani .
C7 C 0.05309(17) 0.89688(15) 0.75211(10) 0.0182 1.0000 Uani .
C8 C 0.10427(18) 0.89818(16) 0.80853(10) 0.0193 1.0000 Uani .
C9 C 0.20898(19) 0.90004(17) 0.81092(10) 0.0217 1.0000 Uani .
C10 C 0.26211(18) 0.89628(17) 0.76001(10) 0.0223 1.0000 Uani .
H101 H 0.3305 0.8966 0.7631 0.0281 1.0000 Uiso R
S11 S 0.27852(5) 0.90915(5) 0.87947(3) 0.0263 1.0000 Uani .
O12 O 0.24898(15) 0.99512(15) 0.90524(8) 0.0338 1.0000 Uani .
O13 O 0.25049(19) 0.83188(18) 0.91537(11) 0.0494 1.0000 Uani .
O14 O 0.38271(15) 0.90820(16) 0.86578(9) 0.0369 1.0000 Uani .
C15 C 0.04658(19) 0.89570(18) 0.86033(10) 0.0234 1.0000 Uani .
C16 C -0.05376(19) 0.89176(18) 0.85643(10) 0.0234 1.0000 Uani .
H161 H -0.0891 0.8876 0.8913 0.0288 1.0000 Uiso R
H151 H 0.0801 0.8958 0.8971 0.0293 1.0000 Uiso R
O17 O 0.14359(16) 0.98444(16) 0.50722(9) 0.0374 1.0000 Uani .
H171 H 0.1859 0.9781 0.5332 0.0581 1.0000 Uiso R
H172 H 0.1740 0.9910 0.4767 0.0580 1.0000 Uiso R
O18 O 0.5203(2) 0.63601(16) 0.51237(11) 0.0472 1.0000 Uani .
N19 N 0.55724(16) 0.82578(15) 0.46739(10) 0.0260 1.0000 Uani .
N20 N 0.65957(17) 0.83661(18) 0.45907(11) 0.0315 1.0000 Uani .
H202 H 0.6874 0.7963 0.4378 0.0402 1.0000 Uiso R
H201 H 0.6963 0.8446 0.4903 0.0401 1.0000 Uiso R
C21 C 0.49632(18) 0.88936(17) 0.44454(11) 0.0223 1.0000 Uani .
N22 N 0.53211(17) 0.96212(16) 0.41894(11) 0.0297 1.0000 Uani .
H222 H 0.4902 1.0010 0.4023 0.0372 1.0000 Uiso R
H221 H 0.5954 0.9678 0.4159 0.0374 1.0000 Uiso R
N23 N 0.39887(17) 0.87981(17) 0.44896(12) 0.0322 1.0000 Uani .
N24 N 0.36288(19) 0.80374(18) 0.47930(12) 0.0362 1.0000 Uani .
H241 H 0.3403 0.8115 0.5137 0.0453 1.0000 Uiso R
H242 H 0.3442 0.7567 0.4607 0.0454 1.0000 Uiso R
H231 H 0.3612 0.9232 0.4369 0.0400 1.0000 Uiso R
H191 H 0.5348 0.7760 0.4816 0.0330 1.0000 Uiso R
N25 N 0.4918(3) 0.7411(2) 0.61026(14) 0.0573 1.0000 Uani .
C26 C 0.5411(7) 0.6975(5) 0.6648(3) 0.1257 1.0000 Uani .
C27 C 0.6376(4) 0.6600(4) 0.6671(2) 0.0792 1.0000 Uani .
C28 C 0.6913(3) 0.6436(3) 0.72639(19) 0.0550 1.0000 Uani .
C29 C 0.8014(3) 0.6383(3) 0.71942(16) 0.0496 1.0000 Uani .
C30 C 0.8649(3) 0.6283(3) 0.77582(18) 0.0617 1.0000 Uani D
C31 C 0.9695(4) 0.6598(5) 0.7735(4) 0.0509 0.5000 Uani D
C32 C 0.9678(5) 0.5931(5) 0.7622(4) 0.0698 0.5000 Uani D
H291 H 0.8140 0.5865 0.6944 0.0616 1.0000 Uiso R
H292 H 0.8216 0.6930 0.6997 0.0619 1.0000 Uiso R
H282 H 0.6691 0.5882 0.7441 0.0678 1.0000 Uiso R
H281 H 0.6787 0.6939 0.7519 0.0680 1.0000 Uiso R
H272 H 0.6344 0.6019 0.6472 0.1038 1.0000 Uiso R
H271 H 0.6753 0.7024 0.6445 0.1044 1.0000 Uiso R
H261 H 0.4999 0.6448 0.6701 0.1520 1.0000 Uiso R
H262 H 0.5367 0.7388 0.6983 0.1520 1.0000 Uiso R
H253 H 0.4246 0.7384 0.6117 0.0984 1.0000 Uiso R
H251 H 0.5120 0.7997 0.6099 0.0977 1.0000 Uiso R
H252 H 0.5138 0.7105 0.5784 0.0977 1.0000 Uiso R
H311 H 0.9979 0.6653 0.8125 0.0740 0.5000 Uiso R
H312 H 0.9696 0.7175 0.7546 0.0740 0.5000 Uiso R
H321 H 1.0028 0.5799 0.7985 0.0938 0.5000 Uiso R
H322 H 0.9595 0.5388 0.7397 0.0938 0.5000 Uiso R
H301 H 0.8342 0.6617 0.8058 0.0748 0.5000 Uiso R
H302 H 0.8668 0.5656 0.7860 0.0748 0.5000 Uiso R
H303 H 0.8718 0.6859 0.7945 0.0748 0.5000 Uiso R
H304 H 0.8339 0.5870 0.8014 0.0748 0.5000 Uiso R
H182 H 0.5651 0.5989 0.5162 0.0500 1.0000 Uiso R
H181 H 0.4663 0.6075 0.5102 0.0500 1.0000 Uiso R
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 1.63 9.5 105.05 0.022 99.8 99.83
1 1.63 1.29 7.7 43.06 0.032 100.0 99.91
2 1.29 1.12 6.9 34.39 0.037 100.0 99.94
3 1.12 1.02 5.6 20.63 0.047 100.0 99.96
4 1.02 0.95 5.3 15.44 0.063 100.0 99.97
5 0.95 0.89 4.9 12.21 0.075 100.0 99.97
6 0.89 0.85 4.5 9.58 0.090 100.0 99.98
7 0.84 0.81 4.2 8.05 0.101 100.0 99.98
8 0.81 0.77 2.9 6.28 0.123 94.5 99.33
9 0.77 0.72 1.5 4.15 0.112 50.0 90.34
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 . 112.16(14) yes
O2 . S1 O4 . 112.67(15) yes
O3 . S1 O4 . 112.57(12) yes
O2 . S1 C5 . 106.92(12) yes
O3 . S1 C5 . 106.22(12) yes
O4 . S1 C5 . 105.70(12) yes
S1 . C5 C6 . 121.95(18) yes
S1 . C5 C10 . 116.77(18) yes
C6 . C5 C10 . 121.3(2) yes
C16 6_556 C6 C5 . 123.2(2) yes
C16 6_556 C6 C7 . 118.5(2) yes
C5 . C6 C7 . 118.4(2) yes
C6 . C7 C7 6_556 119.8(3) yes
C6 . C7 C8 . 120.1(2) yes
C7 6_556 C7 C8 . 120.0(3) yes
C7 . C8 C9 . 118.4(2) yes
C7 . C8 C15 . 118.4(2) yes
C9 . C8 C15 . 123.2(2) yes
C8 . C9 C10 . 121.5(2) yes
C8 . C9 S11 . 121.27(18) yes
C10 . C9 S11 . 117.27(19) yes
C9 . C10 C5 . 120.3(2) yes
C9 . C10 H101 . 119.4 no
C5 . C10 H101 . 120.4 no
C9 . S11 O12 . 105.84(12) yes
C9 . S11 O13 . 106.82(12) yes
O12 . S11 O13 . 111.66(15) yes
C9 . S11 O14 . 106.65(12) yes
O12 . S11 O14 . 112.31(12) yes
O13 . S11 O14 . 112.99(16) yes
C8 . C15 C16 . 121.6(2) yes
C8 . C15 H151 . 118.3 no
C16 . C15 H151 . 120.1 no
C6 6_556 C16 C15 . 121.5(2) yes
C6 6_556 C16 H161 . 119.1 no
C15 . C16 H161 . 119.4 no
H171 . O17 H172 . 105.4 no
H182 . O18 H181 . 108.0 no
N20 . N19 C21 . 117.2(2) yes
N20 . N19 H191 . 120.6 no
C21 . N19 H191 . 121.5 no
N19 . N20 H202 . 116.9 no
N19 . N20 H201 . 116.0 no
H202 . N20 H201 . 107.9 no
N19 . C21 N22 . 120.6(2) yes
N19 . C21 N23 . 119.3(2) yes
N22 . C21 N23 . 120.1(2) yes
C21 . N22 H222 . 118.5 no
C21 . N22 H221 . 119.8 no
H222 . N22 H221 . 121.4 no
C21 . N23 N24 . 119.0(2) yes
C21 . N23 H231 . 118.2 no
N24 . N23 H231 . 122.5 no
N23 . N24 H241 . 118.9 no
N23 . N24 H242 . 120.5 no
H241 . N24 H242 . 117.0 no
C26 . N25 H253 . 110.5 no
C26 . N25 H251 . 106.9 no
H253 . N25 H251 . 110.0 no
C26 . N25 H252 . 107.0 no
H253 . N25 H252 . 111.6 no
H251 . N25 H252 . 110.7 no
N25 . C26 C27 . 124.2(7) yes
N25 . C26 H261 . 102.0 no
C27 . C26 H261 . 102.5 no
N25 . C26 H262 . 109.4 no
C27 . C26 H262 . 107.6 no
H261 . C26 H262 . 110.2 no
C26 . C27 C28 . 119.7(5) yes
C26 . C27 H272 . 107.8 no
C28 . C27 H272 . 106.4 no
C26 . C27 H271 . 103.5 no
C28 . C27 H271 . 109.4 no
H272 . C27 H271 . 109.8 no
C27 . C28 C29 . 110.3(4) yes
C27 . C28 H282 . 111.0 no
C29 . C28 H282 . 109.2 no
C27 . C28 H281 . 108.8 no
C29 . C28 H281 . 107.9 no
H282 . C28 H281 . 109.5 no
C28 . C29 C30 . 116.0(3) yes
C28 . C29 H291 . 107.7 no
C30 . C29 H291 . 108.1 no
C28 . C29 H292 . 107.9 no
C30 . C29 H292 . 108.1 no
H291 . C29 H292 . 108.9 no
C29 . C30 C31 . 116.1(4) yes
C29 . C30 C32 . 110.2(5) yes
C31 . C30 C32 . 39.3(4) yes
C29 . C30 H301 . 107.9 no
C31 . C30 H301 . 108.1 no
C32 . C30 H301 . 138.8 no
C29 . C30 H302 . 108.0 no
C31 . C30 H302 . 107.2 no
C32 . C30 H302 . 73.0 no
H301 . C30 H302 . 109.5 no
C29 . C30 H303 . 109.3 no
C31 . C30 H303 . 70.5 no
C32 . C30 H303 . 108.9 no
H301 . C30 H303 . 41.9 no
H302 . C30 H303 . 139.0 no
C29 . C30 H304 . 109.3 no
C31 . C30 H304 . 131.8 no
C32 . C30 H304 . 109.8 no
H301 . C30 H304 . 70.9 no
H302 . C30 H304 . 40.4 no
H303 . C30 H304 . 109.5 no
C32 6_756 C31 C30 . 111.3(6) yes
C32 6_756 C31 C31 6_756 40.0(4) yes
C30 . C31 C31 6_756 129.0(8) yes
C32 6_756 C31 C32 . 42.4(6) yes
C30 . C31 C32 . 72.4(4) yes
C31 6_756 C31 C32 . 79.1(6) yes
C32 6_756 C31 H311 . 109.6 no
C30 . C31 H311 . 109.5 no
C31 6_756 C31 H311 . 119.5 no
C32 . C31 H311 . 108.8 no
C32 6_756 C31 H312 . 108.5 no
C30 . C31 H312 . 108.4 no
C31 6_756 C31 H312 . 68.8 no
C32 . C31 H312 . 138.6 no
H311 . C31 H312 . 109.5 no
C31 6_756 C32 C30 . 114.6(5) yes
C31 6_756 C32 H322 6_756 86.5 no
C30 . C32 H322 6_756 158.9 no
C31 6_756 C32 C32 6_756 40.5(4) yes
C30 . C32 C32 6_756 152.7(9) yes
H322 6_756 C32 C32 6_756 47.3 no
C31 6_756 C32 C31 . 60.9(7) yes
C30 . C32 C31 . 68.3(4) yes
H322 6_756 C32 C31 . 127.5 no
C32 6_756 C32 C31 . 97.1(5) yes
C31 6_756 C32 H321 . 108.7 no
C30 . C32 H321 . 108.2 no
H322 6_756 C32 H321 . 63.0 no
C32 6_756 C32 H321 . 93.7 no
C31 . C32 H321 . 88.5 no
C31 6_756 C32 H322 . 107.8 no
C30 . C32 H322 . 108.0 no
H322 6_756 C32 H322 . 61.6 no
C32 6_756 C32 H322 . 78.3 no
C31 . C32 H322 . 161.6 no
H321 . C32 H322 . 109.5 no
C32 . H322 C32 6_756 54.4 no
C30 . H301 H303 . 69.1 no
C30 . H302 H304 . 69.8 no
H301 . H303 C30 . 69.1 no
H302 . H304 C30 . 69.8 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 . 1.456(2) yes
S1 O3 . 1.455(2) yes
S1 O4 . 1.449(2) yes
S1 C5 . 1.787(2) yes
C5 C6 . 1.413(3) yes
C5 C10 . 1.383(3) yes
C6 C16 6_556 1.432(3) yes
C6 C7 . 1.434(3) yes
C7 C7 6_556 1.429(5) yes
C7 C8 . 1.425(3) yes
C8 C9 . 1.410(3) yes
C8 C15 . 1.439(3) yes
C9 C10 . 1.388(3) yes
C9 S11 . 1.782(2) yes
C10 H101 . 0.921 no
S11 O12 . 1.455(2) yes
S11 O13 . 1.457(2) yes
S11 O14 . 1.452(2) yes
C15 C16 . 1.352(4) yes
C15 H151 . 0.929 no
C16 H161 . 0.943 no
O17 H171 . 0.807 no
O17 H172 . 0.828 no
O18 H182 . 0.815 no
O18 H181 . 0.838 no
N19 N20 . 1.409(3) yes
N19 C21 . 1.332(3) yes
N19 H191 . 0.860 no
N20 H202 . 0.861 no
N20 H201 . 0.852 no
C21 N22 . 1.319(3) yes
C21 N23 . 1.329(3) yes
N22 H222 . 0.875 no
N22 H221 . 0.862 no
N23 N24 . 1.411(3) yes
N23 H231 . 0.852 no
N24 H241 . 0.859 no
N24 H242 . 0.842 no
N25 C26 . 1.516(7) yes
N25 H253 . 0.909 no
N25 H251 . 0.904 no
N25 H252 . 0.913 no
C26 C27 . 1.412(9) yes
C26 H261 . 0.964 no
C26 H262 . 0.976 no
C27 C28 . 1.517(7) yes
C27 H272 . 0.965 no
C27 H271 . 0.965 no
C28 C29 . 1.501(6) yes
C28 H282 . 0.962 no
C28 H281 . 0.959 no
C29 C30 . 1.512(6) yes
C29 H291 . 0.969 no
C29 H292 . 0.965 no
C30 C31 . 1.486(4) yes
C30 C32 . 1.524(5) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C30 H304 . 0.950 no
C31 C32 6_756 1.546(10) yes
C31 C31 6_756 1.375(13) yes
C31 C32 . 1.012(10) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C32 H322 6_756 1.266 no
C32 C32 6_756 1.051(13) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
H301 H303 . 0.679 no
H302 H304 . 0.657 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
C15 H151 O13 . 123.56(8) 0.929 2.497 3.109(6) yes
O17 H171 O3 . 167.76(8) 0.807 1.942 2.736(6) yes
O17 H172 O12 5_574 178.53(8) 0.828 1.959 2.787(6) yes
N20 H202 O13 7_564 158.20(10) 0.861 2.138 2.954(6) yes
N20 H201 O13 6_656 158.79(10) 0.852 2.232 3.042(6) yes
N22 H222 O14 5_574 176.50(9) 0.875 2.111 2.985(6) yes
N22 H221 O3 2_676 156.74(8) 0.862 2.220 3.031(6) yes
N24 H241 O2 . 167.99(8) 0.859 2.517 3.362(6) yes
N24 H242 O2 4_566 145.53(9) 0.842 2.282 3.014(6) yes
N23 H231 O12 5_574 167.47(10) 0.852 2.035 2.873(6) yes
N19 H191 O18 . 163.65(9) 0.860 2.184 3.019(6) yes
C27 H271 O13 6_656 170.51(11) 0.965 2.568 3.523(6) yes
N25 H253 O2 . 154.97(11) 0.909 2.383 3.229(6) yes
N25 H251 O14 6_656 152.13(10) 0.904 2.188 3.017(6) yes
N25 H252 O18 . 163.18(15) 0.913 1.859 2.746(6) yes
O18 H182 O17 3_545 160.55(10) 0.815 2.003 2.785(6) yes
O18 H181 O17 4_566 165.09(9) 0.838 2.030 2.848(6) yes
