#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/29/2202975.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_2202975
loop_
_publ_author_name
'Katarzyna Baranowska'
'Jaroslaw Chojnacki'
'Wieslaw Wojnowski'
'Barbara Becker'
_publ_section_title
;
 Sperminium bis(tri-tert-butoxysilanethiolate)--2-propanol (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2022
_journal_page_last               o2024
_journal_paper_doi               10.1107/S1600536803026722
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'0.5C10 H28 N4 2+ , C12 H27 O3 S Si - , C3 H8 O'
_chemical_formula_moiety
'0.5C10 H28 N4 2+ , C12 H27 O3 S Si - , C3 H8 O'
_chemical_formula_sum            'C20 H49 N2 O4 S Si'
_chemical_formula_weight         441.76
_chemical_melting_point          .357E-305
_chemical_name_systematic
;
Sperminium tri-tert-butoxysilanethiolate--2-propanol (1/2)
;
_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
_cell_angle_alpha                102.08(3)
_cell_angle_beta                 108.64(3)
_cell_angle_gamma                109.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.419(2)
_cell_length_b                   12.970(3)
_cell_length_c                   13.525(3)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      5.9
_cell_volume                     1378.4(8)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1996)'
_computing_data_reduction        'DATAPROC (Gałdecki et al., 1996)'
_computing_molecular_graphics    'RESVIEW (Schwenk, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       ω/2θ
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4475
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.76
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.035
_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)+(0.0913P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                2954
_reflns_number_total             4254
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6197.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2202975
_cod_database_fobs_code          2202975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
S1 0.21329(8) -0.00162(5) 0.67539(5) 0.03494(18) Uani d . 1 . . S
Si1 0.26241(7) 0.16469(5) 0.76819(5) 0.02835(18) Uani d . 1 . . Si
O1 0.18356(19) 0.17199(14) 0.85918(13) 0.0362(4) Uani d . 1 . . O
O2 0.1698(2) 0.21534(13) 0.67887(13) 0.0349(4) Uani d . 1 A . O
O3 0.45939(19) 0.25478(14) 0.83847(14) 0.0382(4) Uani d . 1 . . O
C10 0.2407(3) 0.1747(2) 0.9725(2) 0.0387(6) Uani d . 1 . . C
C11 0.0925(4) 0.1560(3) 1.0005(3) 0.0612(8) Uani d . 1 . . C
H11A 0.0548 0.2163 0.9897 0.092 Uiso calc R 1 . . H
H11B 0.1249 0.1611 1.0785 0.092 Uiso calc R 1 . . H
H11C 0.0019 0.0784 0.9516 0.092 Uiso calc R 1 . . H
C12 0.2959(4) 0.0791(3) 0.9815(2) 0.0602(8) Uani d . 1 . . C
H12A 0.2039 0.0030 0.9301 0.090 Uiso calc R 1 . . H
H12B 0.3290 0.0796 1.0581 0.090 Uiso calc R 1 . . H
H12C 0.3907 0.0926 0.9621 0.090 Uiso calc R 1 . . H
C13 0.3806(4) 0.2945(3) 1.0501(2) 0.0590(8) Uani d . 1 . . C
H13A 0.4774 0.3072 1.0331 0.088 Uiso calc R 1 . . H
H13B 0.4111 0.2985 1.1277 0.088 Uiso calc R 1 . . H
H13C 0.3434 0.3551 1.0396 0.088 Uiso calc R 1 . . H
C20 0.1548(3) 0.3243(2) 0.6926(2) 0.0370(6) Uani d . 1 . . C
C21 0.0173(9) 0.3149(5) 0.7231(9) 0.081(3) Uani d P 0.628(9) A 1 C
H21A 0.0355 0.2942 0.7903 0.121 Uiso calc PR 0.628(9) A 1 H
H21B -0.0871 0.2542 0.6618 0.121 Uiso calc PR 0.628(9) A 1 H
H21C 0.0110 0.3902 0.7379 0.121 Uiso calc PR 0.628(9) A 1 H
C22 0.1195(10) 0.3393(5) 0.5786(5) 0.074(3) Uani d P 0.628(9) A 1 C
H22A 0.1143 0.4143 0.5838 0.112 Uiso calc PR 0.628(9) A 1 H
H22B 0.0131 0.2753 0.5225 0.112 Uiso calc PR 0.628(9) A 1 H
H22C 0.2088 0.3378 0.5568 0.112 Uiso calc PR 0.628(9) A 1 H
C23 0.3189(7) 0.4288(4) 0.7784(6) 0.066(2) Uani d P 0.628(9) A 1 C
H23A 0.3421 0.4237 0.8527 0.099 Uiso calc PR 0.628(9) A 1 H
H23B 0.3097 0.5019 0.7787 0.099 Uiso calc PR 0.628(9) A 1 H
H23C 0.4097 0.4275 0.7583 0.099 Uiso calc PR 0.628(9) A 1 H
C21A 0.146(2) 0.3733(12) 0.8010(10) 0.091(6) Uani d P 0.372(9) A 2 C
H21D 0.2484 0.3899 0.8639 0.137 Uiso calc PR 0.372(9) A 2 H
H21E 0.0503 0.3159 0.8048 0.137 Uiso calc PR 0.372(9) A 2 H
H21F 0.1330 0.4457 0.8046 0.137 Uiso calc PR 0.372(9) A 2 H
C22A -0.0129(15) 0.2965(8) 0.5975(9) 0.072(4) Uani d P 0.372(9) A 2 C
H22D -0.1050 0.2446 0.6085 0.109 Uiso calc PR 0.372(9) A 2 H
H22E -0.0168 0.2580 0.5255 0.109 Uiso calc PR 0.372(9) A 2 H
H22F -0.0228 0.3695 0.5984 0.109 Uiso calc PR 0.372(9) A 2 H
C23A 0.2907(14) 0.4019(9) 0.6772(16) 0.089(6) Uani d P 0.372(9) A 2 C
H23D 0.2735 0.3725 0.5994 0.134 Uiso calc PR 0.372(9) A 2 H
H23E 0.3957 0.4053 0.7265 0.134 Uiso calc PR 0.372(9) A 2 H
H23F 0.2952 0.4805 0.6952 0.134 Uiso calc PR 0.372(9) A 2 H
C30 0.6101(3) 0.2684(2) 0.8273(2) 0.0432(6) Uani d . 1 . . C
C31 0.7362(3) 0.3943(3) 0.9005(3) 0.0676(9) Uani d . 1 . . C
H31A 0.6982 0.4482 0.8719 0.101 Uiso calc R 1 . . H
H31B 0.8443 0.4073 0.8995 0.101 Uiso calc R 1 . . H
H31C 0.7471 0.4082 0.9772 0.101 Uiso calc R 1 . . H
C32 0.5841(4) 0.2455(3) 0.7077(3) 0.0663(9) Uani d . 1 . . C
H32A 0.5076 0.1630 0.6631 0.100 Uiso calc R 1 . . H
H32B 0.6910 0.2630 0.7033 0.100 Uiso calc R 1 . . H
H32C 0.5367 0.2954 0.6788 0.100 Uiso calc R 1 . . H
C33 0.6677(4) 0.1848(3) 0.8710(3) 0.0695(10) Uani d . 1 . . C
H33A 0.6853 0.2019 0.9492 0.104 Uiso calc R 1 . . H
H33B 0.7723 0.1941 0.8656 0.104 Uiso calc R 1 . . H
H33C 0.5829 0.1042 0.8267 0.104 Uiso calc R 1 . . H
N1 0.1851(3) 0.0889(2) 0.4654(2) 0.0400(5) Uani d . 1 . . N
H1A 0.083(4) 0.078(3) 0.431(3) 0.060 Uiso d . 1 . . H
H1B 0.256(4) 0.165(3) 0.478(2) 0.060 Uiso d . 1 . . H
H1C 0.193(4) 0.071(3) 0.533(3) 0.060 Uiso d . 1 . . H
C40 0.2255(3) 0.0128(2) 0.3921(2) 0.0476(7) Uani d . 1 . . C
H40A 0.1344 -0.0675 0.3579 0.057 Uiso calc R 1 . . H
H40B 0.3285 0.0094 0.4376 0.057 Uiso calc R 1 . . H
C41 0.2494(4) 0.0562(2) 0.3021(2) 0.0497(7) Uani d . 1 . . C
H41A 0.1526 0.0703 0.2640 0.060 Uiso calc R 1 . . H
H41B 0.2511 -0.0059 0.2463 0.060 Uiso calc R 1 . . H
C42 0.4059(4) 0.1669(3) 0.3419(3) 0.0533(7) Uani d . 1 . . C
H42A 0.5033 0.1549 0.3829 0.064 Uiso calc R 1 . . H
H42B 0.4183 0.1848 0.2766 0.064 Uiso calc R 1 . . H
N2 0.4027(3) 0.26657(19) 0.41528(19) 0.0428(5) Uani d . 1 . . N
H2A 0.323(4) 0.280(3) 0.375(2) 0.051 Uiso d . 1 . . H
C43 0.5589(4) 0.3725(2) 0.4566(3) 0.0551(8) Uani d . 1 . . C
H43A 0.5766 0.3884 0.3920 0.066 Uiso calc R 1 . . H
H43B 0.6523 0.3578 0.4997 0.066 Uiso calc R 1 . . H
C44 0.5621(3) 0.4795(2) 0.5295(3) 0.0521(8) Uani d . 1 . . C
H44A 0.6752 0.5442 0.5612 0.062 Uiso calc R 1 . . H
H44B 0.5402 0.4622 0.5925 0.062 Uiso calc R 1 . . H
C1 1.0323(4) 0.3760(3) 0.2083(3) 0.0666(9) Uani d . 1 . . C
H1D 1.1168 0.3622 0.1876 0.100 Uiso calc R 1 . . H
H1E 1.0871 0.4399 0.2806 0.100 Uiso calc R 1 . . H
H1F 0.9655 0.3973 0.1514 0.100 Uiso calc R 1 . . H
C2 0.9218(4) 0.2671(3) 0.2162(3) 0.0554(8) Uani d . 1 . . C
H2 0.8559 0.2062 0.1396 0.083 Uiso calc R 1 . . H
C3 0.8038(5) 0.2854(4) 0.2603(5) 0.1141(19) Uani d . 1 . . C
H3A 0.8660 0.3435 0.3362 0.171 Uiso calc R 1 . . H
H3B 0.7319 0.2112 0.2616 0.171 Uiso calc R 1 . . H
H3C 0.7353 0.3135 0.2123 0.171 Uiso calc R 1 . . H
O4 1.0236(2) 0.22653(18) 0.28346(18) 0.0536(5) Uani d . 1 . . O
H4A 0.958(4) 0.163(3) 0.283(3) 0.064 Uiso d . 1 . . H
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'
Si Si 0.0817 0.0704 '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 Si1 O3 . . 105.01(9) no
O1 Si1 O2 . . 104.59(9) no
O3 Si1 O2 . . 110.09(9) no
O1 Si1 S1 . . 115.78(7) yes
O3 Si1 S1 . . 114.98(8) yes
O2 Si1 S1 . . 105.90(7) yes
C10 O1 Si1 . . 132.71(15) no
C20 O2 Si1 . . 132.42(15) no
C30 O3 Si1 . . 136.31(16) no
O1 C10 C12 . . 110.5(2) no
O1 C10 C11 . . 105.3(2) no
C12 C10 C11 . . 111.0(3) no
O1 C10 C13 . . 109.8(2) no
C12 C10 C13 . . 111.2(2) no
C11 C10 C13 . . 108.8(2) no
C10 C11 H11A . . 109.5 no
C10 C11 H11B . . 109.5 no
H11A C11 H11B . . 109.5 no
C10 C11 H11C . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C10 C12 H12A . . 109.5 no
C10 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
C10 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
C10 C13 H13A . . 109.5 no
C10 C13 H13B . . 109.5 no
H13A C13 H13B . . 109.5 no
C10 C13 H13C . . 109.5 no
H13A C13 H13C . . 109.5 no
H13B C13 H13C . . 109.5 no
C23A C20 O2 . . 106.1(4) no
C23A C20 C21 . . 145.0(5) no
O2 C20 C21 . . 108.7(3) no
C23A C20 C21A . . 114.5(9) no
O2 C20 C21A . . 113.3(4) no
O2 C20 C23 . . 111.3(3) no
C21 C20 C23 . . 112.2(4) no
C21A C20 C23 . . 67.8(7) no
C23A C20 C22 . . 61.4(7) no
O2 C20 C22 . . 105.7(3) no
C21 C20 C22 . . 111.2(5) no
C21A C20 C22 . . 139.7(5) no
C23 C20 C22 . . 107.5(4) no
C23A C20 C22A . . 109.6(8) no
O2 C20 C22A . . 106.6(4) no
C21A C20 C22A . . 106.6(8) no
C23 C20 C22A . . 140.6(4) no
C20 C21 H21A . . 109.5 no
C20 C21 H21B . . 109.5 no
C20 C21 H21C . . 109.5 no
C20 C22 H22A . . 109.5 no
C20 C22 H22B . . 109.5 no
C20 C22 H22C . . 109.5 no
C20 C23 H23A . . 109.5 no
C20 C23 H23B . . 109.5 no
C20 C23 H23C . . 109.5 no
C20 C21A H21D . . 109.5 no
C20 C21A H21E . . 109.5 no
H21D C21A H21E . . 109.5 no
C20 C21A H21F . . 109.5 no
H21D C21A H21F . . 109.5 no
H21E C21A H21F . . 109.5 no
C20 C22A H22D . . 109.5 no
C20 C22A H22E . . 109.5 no
H22D C22A H22E . . 109.5 no
C20 C22A H22F . . 109.5 no
H22D C22A H22F . . 109.5 no
H22E C22A H22F . . 109.5 no
C20 C23A H23D . . 109.5 no
C20 C23A H23E . . 109.5 no
H23D C23A H23E . . 109.5 no
C20 C23A H23F . . 109.5 no
H23D C23A H23F . . 109.5 no
H23E C23A H23F . . 109.5 no
O3 C30 C32 . . 111.1(2) no
O3 C30 C33 . . 108.2(2) no
C32 C30 C33 . . 110.8(3) no
O3 C30 C31 . . 105.9(2) no
C32 C30 C31 . . 111.0(3) no
C33 C30 C31 . . 109.7(2) no
C30 C31 H31A . . 109.5 no
C30 C31 H31B . . 109.5 no
H31A C31 H31B . . 109.5 no
C30 C31 H31C . . 109.5 no
H31A C31 H31C . . 109.5 no
H31B C31 H31C . . 109.5 no
C30 C32 H32A . . 109.5 no
C30 C32 H32B . . 109.5 no
H32A C32 H32B . . 109.5 no
C30 C32 H32C . . 109.5 no
H32A C32 H32C . . 109.5 no
H32B C32 H32C . . 109.5 no
C30 C33 H33A . . 109.5 no
C30 C33 H33B . . 109.5 no
H33A C33 H33B . . 109.5 no
C30 C33 H33C . . 109.5 no
H33A C33 H33C . . 109.5 no
H33B C33 H33C . . 109.5 no
C40 N1 H1A . . 110(2) no
C40 N1 H1B . . 105.1(19) no
H1A N1 H1B . . 109(3) no
C40 N1 H1C . . 112.2(18) no
H1A N1 H1C . . 106(3) no
H1B N1 H1C . . 115(2) no
N1 C40 C41 . . 112.0(2) yes
N1 C40 H40A . . 109.2 no
C41 C40 H40A . . 109.2 no
N1 C40 H40B . . 109.2 no
C41 C40 H40B . . 109.2 no
H40A C40 H40B . . 107.9 no
C40 C41 C42 . . 114.5(2) yes
C40 C41 H41A . . 108.6 no
C42 C41 H41A . . 108.6 no
C40 C41 H41B . . 108.6 no
C42 C41 H41B . . 108.6 no
H41A C41 H41B . . 107.6 no
N2 C42 C41 . . 111.5(2) yes
N2 C42 H42A . . 109.3 no
C41 C42 H42A . . 109.3 no
N2 C42 H42B . . 109.3 no
C41 C42 H42B . . 109.3 no
H42A C42 H42B . . 108.0 no
C43 N2 C42 . . 110.6(2) yes
C43 N2 H2A . . 108(2) no
C42 N2 H2A . . 107(2) no
N2 C43 C44 . . 113.5(2) yes
N2 C43 H43A . . 108.9 no
C44 C43 H43A . . 108.9 no
N2 C43 H43B . . 108.9 no
C44 C43 H43B . . 108.9 no
H43A C43 H43B . . 107.7 no
C43 C44 C44 . 2_666 114.7(3) yes
C43 C44 H44A . . 108.6 no
C44 C44 H44A 2_666 . 108.6 no
C43 C44 H44B . . 108.6 no
C44 C44 H44B 2_666 . 108.6 no
H44A C44 H44B . . 107.6 no
C2 C1 H1D . . 109.5 no
C2 C1 H1E . . 109.5 no
H1D C1 H1E . . 109.5 no
C2 C1 H1F . . 109.5 no
H1D C1 H1F . . 109.5 no
H1E C1 H1F . . 109.5 no
O4 C2 C3 . . 111.3(3) no
O4 C2 C1 . . 108.3(3) no
C3 C2 C1 . . 112.6(3) no
O4 C2 H2 . . 108.2 no
C3 C2 H2 . . 108.2 no
C1 C2 H2 . . 108.2 no
C2 C3 H3A . . 109.5 no
C2 C3 H3B . . 109.5 no
H3A C3 H3B . . 109.5 no
C2 C3 H3C . . 109.5 no
H3A C3 H3C . . 109.5 no
H3B C3 H3C . . 109.5 no
C2 O4 H4A . . 106(2) 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 Si1 . 2.0657(12) yes
Si1 O1 . 1.6302(18) yes
Si1 O3 . 1.6312(19) yes
Si1 O2 . 1.6418(17) yes
O1 C10 . 1.441(3) no
O2 C20 . 1.446(3) no
O3 C30 . 1.431(3) no
C10 C12 . 1.510(4) no
C10 C11 . 1.517(4) no
C10 C13 . 1.520(4) no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no
C12 H12A . 0.9800 no
C12 H12B . 0.9800 no
C12 H12C . 0.9800 no
C13 H13A . 0.9800 no
C13 H13B . 0.9800 no
C13 H13C . 0.9800 no
C20 C23A . 1.445(9) no
C20 C21 . 1.456(6) no
C20 C21A . 1.512(9) no
C20 C23 . 1.537(5) no
C20 C22 . 1.539(6) no
C20 C22A . 1.550(9) no
C21 H21A . 0.9800 no
C21 H21B . 0.9800 no
C21 H21C . 0.9800 no
C22 H22A . 0.9800 no
C22 H22B . 0.9800 no
C22 H22C . 0.9800 no
C23 H23A . 0.9800 no
C23 H23B . 0.9800 no
C23 H23C . 0.9800 no
C21A H21D . 0.9800 no
C21A H21E . 0.9800 no
C21A H21F . 0.9800 no
C22A H22D . 0.9800 no
C22A H22E . 0.9800 no
C22A H22F . 0.9800 no
C23A H23D . 0.9800 no
C23A H23E . 0.9800 no
C23A H23F . 0.9800 no
C30 C32 . 1.503(4) no
C30 C33 . 1.510(4) no
C30 C31 . 1.524(4) no
C31 H31A . 0.9800 no
C31 H31B . 0.9800 no
C31 H31C . 0.9800 no
C32 H32A . 0.9800 no
C32 H32B . 0.9800 no
C32 H32C . 0.9800 no
C33 H33A . 0.9800 no
C33 H33B . 0.9800 no
C33 H33C . 0.9800 no
N1 C40 . 1.479(3) yes
N1 H1A . 0.87(3) no
N1 H1B . 0.93(3) no
N1 H1C . 0.98(3) no
C40 C41 . 1.492(4) no
C40 H40A . 0.9900 no
C40 H40B . 0.9900 no
C41 C42 . 1.507(4) no
C41 H41A . 0.9900 no
C41 H41B . 0.9900 no
C42 N2 . 1.472(4) yes
C42 H42A . 0.9900 no
C42 H42B . 0.9900 no
N2 C43 . 1.469(3) yes
N2 H2A . 0.87(3) no
C43 C44 . 1.510(4) no
C43 H43A . 0.9900 no
C43 H43B . 0.9900 no
C44 C44 2_666 1.512(6) no
C44 H44A . 0.9900 no
C44 H44B . 0.9900 no
C1 C2 . 1.496(4) no
C1 H1D . 0.9800 no
C1 H1E . 0.9800 no
C1 H1F . 0.9800 no
C2 O4 . 1.416(3) no
C2 C3 . 1.479(5) no
C2 H2 . 1.0000 no
C3 H3A . 0.9800 no
C3 H3B . 0.9800 no
C3 H3C . 0.9800 no
O4 H4A . 0.84(3) 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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A S1 2_556 0.87(3) 2.41(3) 3.265(3) 167(3)
N1 H1B N2 . 0.93(3) 2.09(3) 2.887(3) 144(3)
N1 H1C S1 . 0.98(3) 2.30(3) 3.262(3) 169(3)
N2 H2A O4 1_455 0.87(3) 2.46(3) 3.239(3) 150(3)
O4 H4A S1 2_656 0.84(3) 2.48(3) 3.301(2) 167(3)
