#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510458.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_4510458
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(C3 H7 N O)'
_chemical_formula_sum            'C30 H35 N3 O5 S'
_chemical_formula_weight         549.67
_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                91.880(11)
_cell_angle_beta                 102.104(14)
_cell_angle_gamma                104.570(13)
_cell_formula_units_Z            2
_cell_length_a                   7.9064(15)
_cell_length_b                   13.5759(14)
_cell_length_c                   14.349(2)
_cell_measurement_reflns_used    1952
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.17
_cell_volume                     1451.5(4)
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9471
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9654
_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    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0575
_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)+(0.0476P)²+0.2197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4348
_reflns_number_total             6631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001057_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4510452--4510462.cif.'
_cod_database_code               4510458
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
S1 S 0.12505(8) 0.45407(4) 0.28946(4) 0.03899(16) Uani 1 1 d .
O1 O -0.0353(2) 0.37443(13) 0.24883(11) 0.0547(5) Uani 1 1 d .
O2 O 0.1160(2) 0.55265(13) 0.25502(11) 0.0561(5) Uani 1 1 d .
O3 O 0.2889(2) 0.42930(14) 0.28085(11) 0.0574(5) Uani 1 1 d .
O4 O 0.5846(3) 0.66101(16) 0.15155(14) 0.0693(6) Uani 1 1 d .
O5 O 0.5568(3) 0.75730(15) 0.44206(12) 0.0645(5) Uani 1 1 d .
N1 N 0.3716(3) 0.73410(15) 0.25100(13) 0.0420(5) Uani 1 1 d D
H1N1 H 0.437(2) 0.7185(17) 0.2144(12) 0.063 Uiso 1 1 d D
H1N2 H 0.433(2) 0.7421(17) 0.3096(7) 0.063 Uiso 1 1 d D
H1N3 H 0.2794(19) 0.6825(13) 0.2463(14) 0.063 Uiso 1 1 d D
N2 N 0.6273(3) 0.50645(16) 0.11528(13) 0.0471(5) Uani 1 1 d .
N3 N 0.5209(4) 0.76386(17) 0.59442(16) 0.0635(6) Uani 1 1 d .
C1 C 0.2857(3) 0.45516(18) 0.57559(15) 0.0444(6) Uani 1 1 d .
H1A H 0.3833 0.4419 0.6170 0.053 Uiso 1 1 calc R
C2 C 0.2732(3) 0.44740(17) 0.47647(15) 0.0399(5) Uani 1 1 d .
H2A H 0.3621 0.4282 0.4528 0.048 Uiso 1 1 calc R
C3 C 0.1330(3) 0.46752(16) 0.41469(14) 0.0340(5) Uani 1 1 d .
C4 C -0.0067(3) 0.49649(15) 0.44943(13) 0.0317(5) Uani 1 1 d .
C5 C -0.1555(3) 0.51799(18) 0.38854(15) 0.0401(5) Uani 1 1 d .
H5A H -0.1648 0.5138 0.3228 0.048 Uiso 1 1 calc R
C6 C 0.3126(3) 0.82952(16) 0.22664(14) 0.0366(5) Uani 1 1 d .
C7 C 0.4795(3) 0.91322(17) 0.21657(15) 0.0412(5) Uani 1 1 d .
C8 C 0.4659(4) 0.9851(2) 0.1513(2) 0.0668(8) Uani 1 1 d .
H8A H 0.3550 0.9826 0.1120 0.080 Uiso 1 1 calc R
C9 C 0.6154(5) 1.0605(3) 0.1439(2) 0.0851(10) Uani 1 1 d .
H9A H 0.6035 1.1083 0.0997 0.102 Uiso 1 1 calc R
C10 C 0.7801(4) 1.0661(3) 0.2003(2) 0.0775(9) Uani 1 1 d .
H10A H 0.8796 1.1176 0.1951 0.093 Uiso 1 1 calc R
C11 C 0.7971(4) 0.9952(2) 0.2644(2) 0.0630(8) Uani 1 1 d .
H11A H 0.9089 0.9976 0.3026 0.076 Uiso 1 1 calc R
C12 C 0.6473(3) 0.9196(2) 0.27253(18) 0.0509(6) Uani 1 1 d .
H12A H 0.6604 0.8719 0.3168 0.061 Uiso 1 1 calc R
C13 C 0.1724(3) 0.80631(18) 0.13143(15) 0.0418(5) Uani 1 1 d .
C14 C 0.0316(4) 0.8508(2) 0.11568(19) 0.0624(7) Uani 1 1 d .
H14A H 0.0153 0.8907 0.1652 0.075 Uiso 1 1 calc R
C15 C -0.0857(4) 0.8369(3) 0.0271(2) 0.0761(9) Uani 1 1 d .
H15A H -0.1796 0.8679 0.0172 0.091 Uiso 1 1 calc R
C16 C -0.0632(4) 0.7774(3) -0.04578(19) 0.0733(9) Uani 1 1 d .
H16A H -0.1424 0.7677 -0.1053 0.088 Uiso 1 1 calc R
C17 C 0.0743(4) 0.7325(2) -0.03153(18) 0.0667(8) Uani 1 1 d .
H17A H 0.0890 0.6921 -0.0813 0.080 Uiso 1 1 calc R
C18 C 0.1923(4) 0.7467(2) 0.05641(16) 0.0537(7) Uani 1 1 d .
H18A H 0.2864 0.7159 0.0655 0.064 Uiso 1 1 calc R
C19 C 0.2333(3) 0.85524(17) 0.31101(14) 0.0367(5) Uani 1 1 d .
C20 C 0.0808(3) 0.78656(19) 0.32737(17) 0.0479(6) Uani 1 1 d .
H20A H 0.0249 0.7284 0.2853 0.057 Uiso 1 1 calc R
C21 C 0.0118(4) 0.8041(2) 0.40547(19) 0.0562(7) Uani 1 1 d .
H21A H -0.0897 0.7576 0.4158 0.067 Uiso 1 1 calc R
C22 C 0.0931(4) 0.8901(2) 0.46796(17) 0.0544(7) Uani 1 1 d .
H22A H 0.0470 0.9017 0.5206 0.065 Uiso 1 1 calc R
C23 C 0.2425(3) 0.9588(2) 0.45231(17) 0.0516(6) Uani 1 1 d .
H23A H 0.2973 1.0172 0.4943 0.062 Uiso 1 1 calc R
C24 C 0.3119(3) 0.94146(18) 0.37406(15) 0.0415(5) Uani 1 1 d .
H24A H 0.4129 0.9886 0.3640 0.050 Uiso 1 1 calc R
C25 C 0.5454(3) 0.5672(2) 0.15184(16) 0.0528(7) Uani 1 1 d .
H25A H 0.4514 0.5368 0.1798 0.063 Uiso 1 1 calc R
C26 C 0.7784(3) 0.5477(2) 0.07298(18) 0.0573(7) Uani 1 1 d .
H26A H 0.7997 0.6205 0.0739 0.086 Uiso 1 1 calc R
H26B H 0.7526 0.5184 0.0081 0.086 Uiso 1 1 calc R
H26C H 0.8831 0.5313 0.1090 0.086 Uiso 1 1 calc R
C27 C 0.5679(4) 0.3962(2) 0.1169(2) 0.0651(8) Uani 1 1 d .
H27A H 0.4687 0.3795 0.1475 0.098 Uiso 1 1 calc R
H27B H 0.6647 0.3719 0.1517 0.098 Uiso 1 1 calc R
H27C H 0.5312 0.3645 0.0525 0.098 Uiso 1 1 calc R
C28 C 0.4625(4) 0.7466(2) 0.50065(19) 0.0562(7) Uani 1 1 d .
H28A H 0.3391 0.7243 0.4770 0.067 Uiso 1 1 calc R
C29 C 0.3947(6) 0.7490(3) 0.6567(3) 0.1170(15) Uani 1 1 d .
H29A H 0.2743 0.7275 0.6185 0.176 Uiso 1 1 calc R
H29B H 0.4108 0.8121 0.6939 0.176 Uiso 1 1 calc R
H29C H 0.4157 0.6976 0.6987 0.176 Uiso 1 1 calc R
C30 C 0.7104(5) 0.7952(2) 0.6374(2) 0.0843(10) Uani 1 1 d .
H30A H 0.7769 0.7965 0.5884 0.127 Uiso 1 1 calc R
H30B H 0.7400 0.7478 0.6821 0.127 Uiso 1 1 calc R
H30C H 0.7405 0.8622 0.6702 0.127 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
O1 S1 O3 114.00(11) . .
O1 S1 O2 112.23(11) . .
O3 S1 O2 112.09(10) . .
O1 S1 C3 105.71(9) . .
O3 S1 C3 106.23(10) . .
O2 S1 C3 105.82(10) . .
C6 N1 H1N1 113.4(16) . .
C6 N1 H1N2 109.8(16) . .
H1N1 N1 H1N2 107.8(13) . .
C6 N1 H1N3 110.3(16) . .
H1N1 N1 H1N3 107.7(13) . .
H1N2 N1 H1N3 107.7(13) . .
C25 N2 C26 121.2(2) . .
C25 N2 C27 120.7(2) . .
C26 N2 C27 118.1(2) . .
C28 N3 C30 120.8(2) . .
C28 N3 C29 120.5(3) . .
C30 N3 C29 118.7(3) . .
C5 C1 C2 120.3(2) 2_566 .
C5 C1 H1A 119.9 2_566 .
C2 C1 H1A 119.9 . .
C3 C2 C1 120.9(2) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C2 C3 C4 120.61(18) . .
C2 C3 S1 118.24(16) . .
C4 C3 S1 121.14(15) . .
C5 C4 C4 119.0(2) . 2_566
C5 C4 C3 123.01(18) . .
C4 C4 C3 118.0(2) 2_566 .
C1 C5 C4 121.18(19) 2_566 .
C1 C5 H5A 119.4 2_566 .
C4 C5 H5A 119.4 . .
N1 C6 C13 108.88(17) . .
N1 C6 C19 104.72(16) . .
C13 C6 C19 112.08(18) . .
N1 C6 C7 107.74(17) . .
C13 C6 C7 109.92(17) . .
C19 C6 C7 113.20(17) . .
C12 C7 C8 117.4(2) . .
C12 C7 C6 121.5(2) . .
C8 C7 C6 121.1(2) . .
C9 C8 C7 120.6(3) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C10 C9 C8 121.2(3) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C11 119.2(3) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C10 C11 C12 120.0(3) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C7 C12 C11 121.6(2) . .
C7 C12 H12A 119.2 . .
C11 C12 H12A 119.2 . .
C14 C13 C18 118.2(2) . .
C14 C13 C6 120.9(2) . .
C18 C13 C6 120.7(2) . .
C13 C14 C15 120.9(3) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C16 C15 C14 119.8(3) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C17 C16 C15 120.2(3) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C16 C17 C18 120.2(3) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C17 C18 C13 120.8(3) . .
C17 C18 H18A 119.6 . .
C13 C18 H18A 119.6 . .
C24 C19 C20 118.3(2) . .
C24 C19 C6 122.63(19) . .
C20 C19 C6 119.0(2) . .
C21 C20 C19 120.7(2) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C22 C21 C20 120.1(2) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C23 C22 C21 119.8(2) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C24 120.2(2) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 120.9(2) . .
C19 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
O4 C25 N2 124.8(2) . .
O4 C25 H25A 117.6 . .
N2 C25 H25A 117.6 . .
N2 C26 H26A 109.5 . .
N2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N2 C27 H27A 109.5 . .
N2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 N3 125.7(3) . .
O5 C28 H28A 117.2 . .
N3 C28 H28A 117.2 . .
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.4408(17) .
S1 O3 1.4458(16) .
S1 O2 1.4550(17) .
S1 C3 1.786(2) .
O4 C25 1.234(3) .
O5 C28 1.225(3) .
N1 C6 1.511(3) .
N1 H1N1 0.865(9) .
N1 H1N2 0.867(9) .
N1 H1N3 0.864(9) .
N2 C25 1.325(3) .
N2 C26 1.449(3) .
N2 C27 1.454(3) .
N3 C28 1.320(3) .
N3 C30 1.443(4) .
N3 C29 1.455(4) .
C1 C5 1.363(3) 2_566
C1 C2 1.403(3) .
C1 H1A 0.9300 .
C2 C3 1.358(3) .
C2 H2A 0.9300 .
C3 C4 1.435(3) .
C4 C5 1.411(3) .
C4 C4 1.431(4) 2_566
C5 C1 1.363(3) 2_566
C5 H5A 0.9300 .
C6 C13 1.535(3) .
C6 C19 1.543(3) .
C6 C7 1.546(3) .
C7 C12 1.380(3) .
C7 C8 1.382(3) .
C8 C9 1.381(4) .
C8 H8A 0.9300 .
C9 C10 1.364(4) .
C9 H9A 0.9300 .
C10 C11 1.365(4) .
C10 H10A 0.9300 .
C11 C12 1.387(3) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.377(3) .
C13 C18 1.384(3) .
C14 C15 1.383(4) .
C14 H14A 0.9300 .
C15 C16 1.369(4) .
C15 H15A 0.9300 .
C16 C17 1.358(4) .
C16 H16A 0.9300 .
C17 C18 1.378(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.380(3) .
C19 C20 1.395(3) .
C20 C21 1.383(3) .
C20 H20A 0.9300 .
C21 C22 1.376(4) .
C21 H21A 0.9300 .
C22 C23 1.373(3) .
C22 H22A 0.9300 .
C23 C24 1.387(3) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 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
N1 H1N1 O4 0.865(9) 1.908(11) 2.759(2) 168(2)
N1 H1N2 O5 0.867(9) 1.924(9) 2.790(3) 176.5(19)
N1 H1N3 O2 0.864(9) 1.930(12) 2.777(3) 166(2)
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 0.8(3) 2_566 .
C1 C2 C3 C4 -0.5(3) . .
C1 C2 C3 S1 -179.08(17) . .
O1 S1 C3 C2 117.42(18) . .
O3 S1 C3 C2 -4.0(2) . .
O2 S1 C3 C2 -123.36(18) . .
O1 S1 C3 C4 -61.15(19) . .
O3 S1 C3 C4 177.38(17) . .
O2 S1 C3 C4 58.07(19) . .
C2 C3 C4 C5 -179.8(2) . .
S1 C3 C4 C5 -1.3(3) . .
C2 C3 C4 C4 0.1(3) . 2_566
S1 C3 C4 C4 178.61(19) . 2_566
C4 C4 C5 C1 -0.2(4) 2_566 2_566
C3 C4 C5 C1 179.7(2) . 2_566
N1 C6 C7 C12 -34.3(3) . .
C13 C6 C7 C12 -152.8(2) . .
C19 C6 C7 C12 81.0(3) . .
N1 C6 C7 C8 146.1(2) . .
C13 C6 C7 C8 27.6(3) . .
C19 C6 C7 C8 -98.6(3) . .
C12 C7 C8 C9 -0.7(4) . .
C6 C7 C8 C9 179.0(3) . .
C7 C8 C9 C10 0.2(5) . .
C8 C9 C10 C11 0.6(5) . .
C9 C10 C11 C12 -0.9(5) . .
C8 C7 C12 C11 0.3(4) . .
C6 C7 C12 C11 -179.3(2) . .
C10 C11 C12 C7 0.4(4) . .
N1 C6 C13 C14 144.9(2) . .
C19 C6 C13 C14 29.5(3) . .
C7 C6 C13 C14 -97.3(2) . .
N1 C6 C13 C18 -40.5(3) . .
C19 C6 C13 C18 -155.8(2) . .
C7 C6 C13 C18 77.3(3) . .
C18 C13 C14 C15 -0.5(4) . .
C6 C13 C14 C15 174.3(2) . .
C13 C14 C15 C16 0.6(5) . .
C14 C15 C16 C17 -0.4(5) . .
C15 C16 C17 C18 -0.1(5) . .
C16 C17 C18 C13 0.3(4) . .
C14 C13 C18 C17 0.0(4) . .
C6 C13 C18 C17 -174.8(2) . .
N1 C6 C19 C24 113.2(2) . .
C13 C6 C19 C24 -129.0(2) . .
C7 C6 C19 C24 -3.9(3) . .
N1 C6 C19 C20 -63.7(3) . .
C13 C6 C19 C20 54.2(3) . .
C7 C6 C19 C20 179.2(2) . .
C24 C19 C20 C21 -0.7(4) . .
C6 C19 C20 C21 176.3(2) . .
C19 C20 C21 C22 0.2(4) . .
C20 C21 C22 C23 0.3(4) . .
C21 C22 C23 C24 -0.3(4) . .
C20 C19 C24 C23 0.7(3) . .
C6 C19 C24 C23 -176.1(2) . .
C22 C23 C24 C19 -0.2(4) . .
C26 N2 C25 O4 1.8(4) . .
C27 N2 C25 O4 -178.3(2) . .
C30 N3 C28 O5 -2.1(4) . .
C29 N3 C28 O5 179.5(3) . .
