#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510455.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_4510455
loop_
_publ_author_name
'Li, Ya-Nan'
'Huo, Li-Hua'
'Deng, Zhao-Peng'
'Zou, Xin'
'Zhu, Zhi-Biao'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Solvent Effect on the Supramolecular Patterns and Luminescent Properties
 of Organic Salts Comprising Naphthalene-1,5-disulfonic Acid and
 Triphenylmethylamine
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2381
_journal_paper_doi               10.1021/cg5001057
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C19 H18 N, 0.5(C10 H6 O6 S2), 2(C4 H10 O)'
_chemical_formula_sum            'C32 H41 N O5 S'
_chemical_formula_weight         551.72
_chemical_name_systematic
; 
 ? 
;
_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                98.219(5)
_cell_angle_beta                 107.747(6)
_cell_angle_gamma                109.026(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4196(7)
_cell_length_b                   12.7334(9)
_cell_length_c                   13.6397(9)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.18
_cell_volume                     1569.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9382
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0669
_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)+(0.0896P)²+0.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                4505
_reflns_number_total             7173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001057_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4510452--4510462.cif.'
_cod_database_code               4510455
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.12356(7) 0.36645(5) -0.10318(6) 0.0546(2) Uani 1 1 d . . .
O1 O 1.1130(2) 0.29962(16) -0.02588(17) 0.0652(5) Uani 1 1 d . . .
O2 O 1.0335(2) 0.29866(18) -0.21203(17) 0.0740(6) Uani 1 1 d . . .
O3 O 1.0993(2) 0.47031(16) -0.07381(19) 0.0721(6) Uani 1 1 d . . .
O5 O 0.8874(5) 0.3814(3) -0.3635(3) 0.1524(14) Uani 1 1 d . . .
H5O H 0.9211 0.3487 -0.3178 0.229 Uiso 1 1 calc R . .
N1 N 0.9322(2) 0.32389(17) 0.08415(18) 0.0504(5) Uani 1 1 d D . .
H1N1 H 0.915(3) 0.3851(16) 0.0747(18) 0.076 Uiso 1 1 d D . .
H1N2 H 0.985(2) 0.315(2) 0.0474(16) 0.076 Uiso 1 1 d D . .
H1N3 H 0.989(2) 0.341(2) 0.1512(8) 0.076 Uiso 1 1 d D . .
C1 C 1.4750(3) 0.3936(3) -0.1792(2) 0.0652(8) Uani 1 1 d . . .
H1A H 1.4900 0.3626 -0.2387 0.078 Uiso 1 1 calc R . .
C2 C 1.3319(3) 0.3643(2) -0.1817(2) 0.0605(7) Uani 1 1 d . . .
H2A H 1.2529 0.3139 -0.2425 0.073 Uiso 1 1 calc R . .
C3 C 1.3079(3) 0.4095(2) -0.0950(2) 0.0496(6) Uani 1 1 d . . .
C4 C 1.4272(3) 0.48561(19) -0.0008(2) 0.0455(6) Uani 1 1 d . . .
C5 C 1.4093(3) 0.5342(2) 0.0920(2) 0.0563(7) Uani 1 1 d . . .
H5A H 1.3155 0.5156 0.0924 0.068 Uiso 1 1 calc R . .
C6 C 0.7953(3) 0.21534(19) 0.0549(2) 0.0463(6) Uani 1 1 d . . .
C7 C 0.6888(3) 0.2507(2) 0.0950(2) 0.0529(6) Uani 1 1 d . . .
C8 C 0.5417(3) 0.2114(2) 0.0312(3) 0.0612(7) Uani 1 1 d . . .
H8A H 0.5070 0.1647 -0.0379 0.073 Uiso 1 1 calc R . .
C9 C 0.4456(4) 0.2411(3) 0.0694(3) 0.0779(10) Uani 1 1 d . . .
H9A H 0.3470 0.2139 0.0260 0.093 Uiso 1 1 calc R . .
C10 C 0.4956(5) 0.3100(3) 0.1701(4) 0.0903(12) Uani 1 1 d . . .
H10A H 0.4312 0.3304 0.1953 0.108 Uiso 1 1 calc R . .
C11 C 0.6394(5) 0.3492(3) 0.2340(3) 0.0932(12) Uani 1 1 d . . .
H11A H 0.6728 0.3961 0.3028 0.112 Uiso 1 1 calc R . .
C12 C 0.7369(4) 0.3196(3) 0.1974(3) 0.0760(9) Uani 1 1 d . . .
H12A H 0.8349 0.3464 0.2419 0.091 Uiso 1 1 calc R . .
C13 C 0.8449(3) 0.1302(2) 0.1105(2) 0.0505(6) Uani 1 1 d . . .
C14 C 0.7676(3) 0.0683(2) 0.1645(2) 0.0652(8) Uani 1 1 d . . .
H14A H 0.6879 0.0815 0.1718 0.078 Uiso 1 1 calc R . .
C15 C 0.8089(5) -0.0131(3) 0.2073(3) 0.0836(10) Uani 1 1 d . . .
H15A H 0.7564 -0.0546 0.2431 0.100 Uiso 1 1 calc R . .
C16 C 0.9268(5) -0.0334(3) 0.1976(3) 0.0829(10) Uani 1 1 d . . .
H16A H 0.9539 -0.0883 0.2265 0.099 Uiso 1 1 calc R . .
C17 C 1.0037(4) 0.0279(3) 0.1453(3) 0.0822(10) Uani 1 1 d . . .
H17A H 1.0846 0.0154 0.1396 0.099 Uiso 1 1 calc R . .
C18 C 0.9625(3) 0.1085(2) 0.1005(2) 0.0660(8) Uani 1 1 d . . .
H18A H 1.0143 0.1484 0.0635 0.079 Uiso 1 1 calc R . .
C19 C 0.7313(3) 0.1675(2) -0.0662(2) 0.0487(6) Uani 1 1 d . . .
C20 C 0.6607(3) 0.0489(2) -0.1130(2) 0.0636(7) Uani 1 1 d . . .
H20A H 0.6578 -0.0013 -0.0697 0.076 Uiso 1 1 calc R . .
C21 C 0.5956(4) 0.0051(3) -0.2219(3) 0.0833(10) Uani 1 1 d . . .
H21A H 0.5490 -0.0742 -0.2518 0.100 Uiso 1 1 calc R . .
C22 C 0.5990(4) 0.0780(4) -0.2868(3) 0.0866(10) Uani 1 1 d . . .
H22A H 0.5544 0.0482 -0.3606 0.104 Uiso 1 1 calc R . .
C23 C 0.6683(4) 0.1952(3) -0.2425(3) 0.0804(10) Uani 1 1 d . . .
H23A H 0.6715 0.2447 -0.2865 0.096 Uiso 1 1 calc R . .
C24 C 0.7332(3) 0.2398(3) -0.1330(2) 0.0618(7) Uani 1 1 d . . .
H24A H 0.7788 0.3193 -0.1037 0.074 Uiso 1 1 calc R . .
O4 O 0.8758(4) 0.5816(3) -0.2960(2) 0.1337(12) Uani 0.50 1 d P A 1
H4O H 0.8693 0.5143 -0.3214 0.201 Uiso 0.50 1 calc PR A 1
C26 C 0.756(3) 0.674(3) -0.392(2) 0.223(6) Uani 0.50 1 d PD A 1
H26A H 0.7656 0.6428 -0.4578 0.268 Uiso 0.50 1 calc PR A 1
H26B H 0.8458 0.7407 -0.3502 0.268 Uiso 0.50 1 calc PR A 1
C25 C 0.7398(17) 0.5853(15) -0.3314(12) 0.173(4) Uani 0.50 1 d PD A 1
H25A H 0.7131 0.6080 -0.2719 0.208 Uiso 0.50 1 calc PR A 1
H25B H 0.6660 0.5109 -0.3771 0.208 Uiso 0.50 1 calc PR A 1
C27 C 0.630(2) 0.711(2) -0.4197(16) 0.225(6) Uani 0.50 1 d PD A 1
H27A H 0.5384 0.6451 -0.4410 0.269 Uiso 0.50 1 calc PR A 1
H27B H 0.6395 0.7662 -0.3583 0.269 Uiso 0.50 1 calc PR A 1
C28 C 0.633(4) 0.765(3) -0.509(2) 0.263(8) Uani 0.50 1 d PD A 1
H28A H 0.7329 0.8106 -0.4976 0.395 Uiso 0.50 1 calc PR A 1
H28B H 0.5787 0.8128 -0.5125 0.395 Uiso 0.50 1 calc PR A 1
H28C H 0.5905 0.7054 -0.5752 0.395 Uiso 0.50 1 calc PR A 1
O4' O 0.8758(4) 0.5816(3) -0.2960(2) 0.1337(12) Uani 0.50 1 d P B 2
H4O' H 0.8787 0.5172 -0.3194 0.201 Uiso 0.50 1 calc PR B 2
C25' C 0.8102(17) 0.6182(16) -0.3808(12) 0.173(4) Uani 0.50 1 d PD B 2
H25C H 0.7631 0.5527 -0.4435 0.208 Uiso 0.50 1 calc PR B 2
H25D H 0.8880 0.6752 -0.3927 0.208 Uiso 0.50 1 calc PR B 2
C26' C 0.701(3) 0.668(3) -0.378(2) 0.223(6) Uani 0.50 1 d PD B 2
H26C H 0.7429 0.7377 -0.3198 0.268 Uiso 0.50 1 calc PR B 2
H26D H 0.6159 0.6132 -0.3717 0.268 Uiso 0.50 1 calc PR B 2
C27' C 0.662(3) 0.694(2) -0.4851(17) 0.225(6) Uani 0.50 1 d PD B 2
H27C H 0.7475 0.7252 -0.5035 0.269 Uiso 0.50 1 calc PR B 2
H27D H 0.5876 0.6277 -0.5421 0.269 Uiso 0.50 1 calc PR B 2
C28' C 0.606(5) 0.784(3) -0.457(2) 0.263(8) Uani 0.50 1 d PD B 2
H28D H 0.5266 0.7504 -0.4343 0.395 Uiso 0.50 1 calc PR B 2
H28E H 0.5721 0.8103 -0.5181 0.395 Uiso 0.50 1 calc PR B 2
H28F H 0.6833 0.8471 -0.3998 0.395 Uiso 0.50 1 calc PR B 2
C29 C 0.9143(12) 0.3507(8) -0.4550(7) 0.219(4) Uani 1 1 d . . .
H29A H 0.9078 0.4077 -0.4943 0.262 Uiso 1 1 calc R . .
H29B H 1.0148 0.3566 -0.4325 0.262 Uiso 1 1 calc R . .
C31 C 0.8167(13) 0.1376(11) -0.4882(9) 0.251(5) Uani 1 1 d D . .
H31A H 0.8070 0.1476 -0.4193 0.301 Uiso 1 1 calc R . .
H31B H 0.7313 0.0720 -0.5387 0.301 Uiso 1 1 calc R . .
C30 C 0.8263(15) 0.2431(13) -0.5254(7) 0.269(6) Uani 1 1 d D . .
H30A H 0.8588 0.2375 -0.5847 0.323 Uiso 1 1 calc R . .
H30B H 0.7277 0.2408 -0.5538 0.323 Uiso 1 1 calc R . .
C32 C 0.9427(17) 0.1179(13) -0.4796(8) 0.360(11) Uani 1 1 d D . .
H32A H 0.9931 0.1626 -0.5174 0.540 Uiso 1 1 calc R . .
H32B H 0.9166 0.0374 -0.5097 0.540 Uiso 1 1 calc R . .
H32C H 1.0055 0.1399 -0.4056 0.540 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 S1 O3 113.50(13) . .
O2 S1 O1 112.91(13) . .
O3 S1 O1 110.95(12) . .
O2 S1 C3 105.86(13) . .
O3 S1 C3 107.54(11) . .
O1 S1 C3 105.47(11) . .
C29 O5 H5O 109.5 . .
C6 N1 H1N1 114.6(18) . .
C6 N1 H1N2 111.6(18) . .
H1N1 N1 H1N2 106.8(14) . .
C6 N1 H1N3 111.3(18) . .
H1N1 N1 H1N3 106.0(14) . .
H1N2 N1 H1N3 106.2(14) . .
C5 C1 C2 120.8(3) 2_865 .
C5 C1 H1A 119.6 2_865 .
C2 C1 H1A 119.6 . .
C3 C2 C1 120.3(3) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 120.7(2) . .
C2 C3 S1 117.8(2) . .
C4 C3 S1 121.54(18) . .
C5 C4 C3 123.3(2) . .
C5 C4 C4 118.3(3) . 2_865
C3 C4 C4 118.4(3) . 2_865
C1 C5 C4 121.4(2) 2_865 .
C1 C5 H5A 119.3 2_865 .
C4 C5 H5A 119.3 . .
N1 C6 C19 107.74(19) . .
N1 C6 C7 107.17(19) . .
C19 C6 C7 111.4(2) . .
N1 C6 C13 106.55(19) . .
C19 C6 C13 111.10(19) . .
C7 C6 C13 112.56(19) . .
C12 C7 C8 118.3(3) . .
C12 C7 C6 120.5(3) . .
C8 C7 C6 121.1(2) . .
C7 C8 C9 120.7(3) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C10 C9 C8 120.0(3) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 120.2(3) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C7 C12 C11 120.3(3) . .
C7 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C18 C13 C14 118.8(2) . .
C18 C13 C6 119.7(2) . .
C14 C13 C6 121.4(2) . .
C15 C14 C13 120.0(3) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C16 C15 C14 120.7(3) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C17 C16 C15 119.4(3) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C16 C17 C18 120.6(3) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C13 C18 C17 120.5(3) . .
C13 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C24 C19 C20 118.0(3) . .
C24 C19 C6 121.4(2) . .
C20 C19 C6 120.4(2) . .
C21 C20 C19 121.0(3) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C22 C21 C20 120.2(3) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C21 C22 C23 119.9(3) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C22 C23 C24 120.2(3) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C23 C24 C19 120.7(3) . .
C23 C24 H24A 119.6 . .
C19 C24 H24A 119.6 . .
C25 O4 H4O 109.5 . .
C25 C26 C27 113.2(14) . .
C25 C26 H26A 108.9 . .
C27 C26 H26A 108.9 . .
C25 C26 H26B 108.9 . .
C27 C26 H26B 108.9 . .
H26A C26 H26B 107.8 . .
O4 C25 C26 103.5(11) . .
O4 C25 H25A 111.1 . .
C26 C25 H25A 111.1 . .
O4 C25 H25B 111.1 . .
C26 C25 H25B 111.1 . .
H25A C25 H25B 109.0 . .
C28 C27 C26 107.2(9) . .
C28 C27 H27A 110.3 . .
C26 C27 H27A 110.3 . .
C28 C27 H27B 110.3 . .
C26 C27 H27B 110.3 . .
H27A C27 H27B 108.5 . .
C26' C25' H25C 107.1 . .
C26' C25' H25D 107.1 . .
H25C C25' H25D 106.8 . .
C25' C26' C27' 101.5(14) . .
C25' C26' H26C 111.5 . .
C27' C26' H26C 111.5 . .
C25' C26' H26D 111.5 . .
C27' C26' H26D 111.5 . .
H26C C26' H26D 109.3 . .
C28' C27' C26' 96.7(15) . .
C28' C27' H27C 112.4 . .
C26' C27' H27C 112.4 . .
C28' C27' H27D 112.4 . .
C26' C27' H27D 112.4 . .
H27C C27' H27D 110.0 . .
C27' C28' H28D 109.5 . .
C27' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C30 C29 O5 118.6(9) . .
C30 C29 H29A 107.7 . .
O5 C29 H29A 107.7 . .
C30 C29 H29B 107.7 . .
O5 C29 H29B 107.7 . .
H29A C29 H29B 107.1 . .
C32 C31 C30 109.0(8) . .
C32 C31 H31A 109.9 . .
C30 C31 H31A 109.9 . .
C32 C31 H31B 109.9 . .
C30 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
C29 C30 C31 120.0(9) . .
C29 C30 H30A 107.3 . .
C31 C30 H30A 107.3 . .
C29 C30 H30B 107.3 . .
C31 C30 H30B 107.3 . .
H30A C30 H30B 106.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.444(2) .
S1 O3 1.4497(19) .
S1 O1 1.4541(19) .
S1 C3 1.779(2) .
O5 C29 1.391(8) .
O5 H5O 0.8500 .
N1 C6 1.521(3) .
N1 H1N1 0.871(9) .
N1 H1N2 0.869(9) .
N1 H1N3 0.872(9) .
C1 C5 1.343(4) 2_865
C1 C2 1.403(4) .
C1 H1A 0.9300 .
C2 C3 1.368(4) .
C2 H2A 0.9300 .
C3 C4 1.421(4) .
C4 C5 1.419(3) .
C4 C4 1.433(4) 2_865
C5 C1 1.343(4) 2_865
C5 H5A 0.9300 .
C6 C19 1.524(4) .
C6 C7 1.535(3) .
C6 C13 1.543(3) .
C7 C12 1.381(4) .
C7 C8 1.385(4) .
C8 C9 1.387(4) .
C8 H8A 0.9300 .
C9 C10 1.360(5) .
C9 H9A 0.9300 .
C10 C11 1.358(6) .
C10 H10A 0.9300 .
C11 C12 1.389(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.381(4) .
C13 C14 1.387(4) .
C14 C15 1.383(4) .
C14 H14A 0.9300 .
C15 C16 1.374(5) .
C15 H15A 0.9300 .
C16 C17 1.364(5) .
C16 H16A 0.9300 .
C17 C18 1.385(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.384(3) .
C19 C20 1.394(4) .
C20 C21 1.371(4) .
C20 H20A 0.9300 .
C21 C22 1.371(5) .
C21 H21A 0.9300 .
C22 C23 1.374(5) .
C22 H22A 0.9300 .
C23 C24 1.378(4) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
O4 C25 1.370(13) .
O4 H4O 0.8500 .
C26 C25 1.489(10) .
C26 C27 1.500(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C27 C28 1.486(9) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C25' C26' 1.482(9) .
C25' H25C 0.9700 .
C25' H25D 0.9700 .
C26' C27' 1.507(10) .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C27' C28' 1.495(10) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29 C30 1.381(12) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C31 C32 1.390(8) .
C31 C30 1.487(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5O O2 0.85 1.89 2.729(4) 168.3 .
N1 H1N1 O3 0.871(9) 1.898(11) 2.763(3) 172(2) 2_765
N1 H1N2 O1 0.869(9) 1.937(10) 2.805(3) 176(2) .
N1 H1N3 O4 0.872(9) 1.923(13) 2.777(4) 166(2) 2_765
O4 H4O O5 0.85 1.80 2.638(5) 170.6 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C1 C2 C3 0.2(4) 2_865 .
C1 C2 C3 C4 -0.7(4) . .
C1 C2 C3 S1 -178.9(2) . .
O2 S1 C3 C2 -6.8(2) . .
O3 S1 C3 C2 -128.4(2) . .
O1 S1 C3 C2 113.1(2) . .
O2 S1 C3 C4 174.99(19) . .
O3 S1 C3 C4 53.4(2) . .
O1 S1 C3 C4 -65.1(2) . .
C2 C3 C4 C5 -179.3(2) . .
S1 C3 C4 C5 -1.1(3) . .
C2 C3 C4 C4 0.4(4) . 2_865
S1 C3 C4 C4 178.6(2) . 2_865
C3 C4 C5 C1 -179.6(2) . 2_865
C4 C4 C5 C1 0.7(4) 2_865 2_865
N1 C6 C7 C12 -47.4(3) . .
C19 C6 C7 C12 -165.0(2) . .
C13 C6 C7 C12 69.5(3) . .
N1 C6 C7 C8 134.8(2) . .
C19 C6 C7 C8 17.2(3) . .
C13 C6 C7 C8 -108.4(3) . .
C12 C7 C8 C9 0.2(4) . .
C6 C7 C8 C9 178.1(2) . .
C7 C8 C9 C10 0.4(4) . .
C8 C9 C10 C11 -0.6(5) . .
C9 C10 C11 C12 0.1(5) . .
C8 C7 C12 C11 -0.6(4) . .
C6 C7 C12 C11 -178.6(3) . .
C10 C11 C12 C7 0.5(5) . .
N1 C6 C13 C18 -49.4(3) . .
C19 C6 C13 C18 67.7(3) . .
C7 C6 C13 C18 -166.6(3) . .
N1 C6 C13 C14 135.2(3) . .
C19 C6 C13 C14 -107.7(3) . .
C7 C6 C13 C14 18.0(3) . .
C18 C13 C14 C15 0.2(4) . .
C6 C13 C14 C15 175.6(3) . .
C13 C14 C15 C16 0.3(5) . .
C14 C15 C16 C17 0.1(5) . .
C15 C16 C17 C18 -1.1(5) . .
C14 C13 C18 C17 -1.1(5) . .
C6 C13 C18 C17 -176.6(3) . .
C16 C17 C18 C13 1.6(5) . .
N1 C6 C19 C24 -37.6(3) . .
C7 C6 C19 C24 79.7(3) . .
C13 C6 C19 C24 -153.9(2) . .
N1 C6 C19 C20 146.4(2) . .
C7 C6 C19 C20 -96.3(3) . .
C13 C6 C19 C20 30.0(3) . .
C24 C19 C20 C21 0.2(4) . .
C6 C19 C20 C21 176.3(3) . .
C19 C20 C21 C22 0.0(5) . .
C20 C21 C22 C23 0.2(5) . .
C21 C22 C23 C24 -0.6(5) . .
C22 C23 C24 C19 0.8(5) . .
C20 C19 C24 C23 -0.6(4) . .
C6 C19 C24 C23 -176.7(3) . .
C27 C26 C25 O4 -168(2) . .
C25 C26 C27 C28 -161(2) . .
C25' C26' C27' C28' -158(3) . .
O5 C29 C30 C31 -58.9(14) . .
C32 C31 C30 C29 -76.4(15) . .
