#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510454.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_4510454
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 H8 O)'
_chemical_formula_sum            'C30 H37 N O5 S'
_chemical_formula_weight         523.67
_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                97.514(5)
_cell_angle_beta                 108.613(6)
_cell_angle_gamma                97.648(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2905(6)
_cell_length_b                   12.7229(9)
_cell_length_c                   13.1196(8)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.29
_cell_volume                     1431.59(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6664
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9646
_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    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0645
_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)+(0.0944P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                3512
_reflns_number_total             5593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001057_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4510452--4510462.cif.'
_cod_original_cell_volume        1431.58(16)
_cod_database_code               4510454
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 0.41792(7) 0.52001(5) 0.22846(5) 0.0500(2) Uani 1 1 d .
O1 O 0.2548(2) 0.51131(19) 0.20546(17) 0.0722(6) Uani 1 1 d .
O2 O 0.4987(2) 0.62849(16) 0.24496(16) 0.0612(5) Uani 1 1 d .
O3 O 0.4568(3) 0.44923(19) 0.14912(17) 0.0752(6) Uani 1 1 d .
O4 O 0.7428(3) 0.7131(2) 0.01205(18) 0.0912(8) Uani 1 1 d D
H4O H 0.664(3) 0.669(3) -0.031(3) 0.137 Uiso 1 1 d D
O5 O 0.9661(3) 0.52409(18) 0.2258(3) 0.0918(8) Uani 1 1 d D
H5O H 1.040(4) 0.549(4) 0.206(4) 0.138 Uiso 1 1 d D
N1 N 0.7937(2) 0.68904(16) 0.22595(16) 0.0424(5) Uani 1 1 d D
H1N1 H 0.849(2) 0.6389(16) 0.235(2) 0.064 Uiso 1 1 d D
H1N2 H 0.7096(17) 0.6646(19) 0.2372(19) 0.064 Uiso 1 1 d D
H1N3 H 0.770(3) 0.695(2) 0.1584(11) 0.064 Uiso 1 1 d D
C1 C 0.6407(3) 0.3556(2) 0.4535(2) 0.0593(7) Uani 1 1 d .
H1A H 0.6991 0.3016 0.4534 0.071 Uiso 1 1 calc R
C2 C 0.5786(3) 0.3948(2) 0.3570(2) 0.0574(7) Uani 1 1 d .
H2A H 0.5947 0.3658 0.2936 0.069 Uiso 1 1 calc R
C3 C 0.4958(3) 0.4741(2) 0.3553(2) 0.0450(6) Uani 1 1 d .
C4 C 0.4704(2) 0.51968(18) 0.45107(19) 0.0417(5) Uani 1 1 d .
C5 C 0.3824(3) 0.6054(2) 0.4530(2) 0.0539(6) Uani 1 1 d .
H5A H 0.3418 0.6335 0.3902 0.065 Uiso 1 1 calc R
C6 C 0.8704(2) 0.78854(18) 0.31302(18) 0.0392(5) Uani 1 1 d .
C7 C 0.7948(3) 0.8842(2) 0.2745(2) 0.0445(5) Uani 1 1 d .
C8 C 0.6386(3) 0.8684(2) 0.2139(3) 0.0590(7) Uani 1 1 d .
H8A H 0.5781 0.8000 0.1978 0.071 Uiso 1 1 calc R
C9 C 0.5721(3) 0.9533(3) 0.1773(3) 0.0779(10) Uani 1 1 d .
H9A H 0.4680 0.9411 0.1347 0.094 Uiso 1 1 calc R
C10 C 0.6580(4) 1.0554(3) 0.2031(3) 0.0795(10) Uani 1 1 d .
H10A H 0.6124 1.1127 0.1793 0.095 Uiso 1 1 calc R
C11 C 0.8129(3) 1.0723(2) 0.2647(3) 0.0795(10) Uani 1 1 d .
H11A H 0.8716 1.1416 0.2842 0.095 Uiso 1 1 calc R
C12 C 0.8811(3) 0.9872(2) 0.2975(3) 0.0607(7) Uani 1 1 d .
H12A H 0.9868 0.9990 0.3358 0.073 Uiso 1 1 calc R
C13 C 1.0428(2) 0.81236(18) 0.3284(2) 0.0425(5) Uani 1 1 d .
C14 C 1.0967(3) 0.7870(2) 0.2420(2) 0.0565(7) Uani 1 1 d .
H14A H 1.0278 0.7526 0.1735 0.068 Uiso 1 1 calc R
C15 C 1.2523(4) 0.8130(3) 0.2584(3) 0.0748(9) Uani 1 1 d .
H15A H 1.2875 0.7947 0.2008 0.090 Uiso 1 1 calc R
C16 C 1.3553(3) 0.8650(3) 0.3573(3) 0.0752(9) Uani 1 1 d .
H16A H 1.4597 0.8826 0.3667 0.090 Uiso 1 1 calc R
C17 C 1.3051(3) 0.8910(2) 0.4423(3) 0.0630(8) Uani 1 1 d .
H17A H 1.3752 0.9274 0.5096 0.076 Uiso 1 1 calc R
C18 C 1.1492(3) 0.86348(19) 0.4291(2) 0.0499(6) Uani 1 1 d .
H18A H 1.1164 0.8795 0.4884 0.060 Uiso 1 1 calc R
C19 C 0.8476(3) 0.76259(18) 0.41793(19) 0.0432(6) Uani 1 1 d .
C20 C 0.8998(3) 0.6723(2) 0.4573(2) 0.0593(7) Uani 1 1 d .
H20A H 0.9478 0.6301 0.4197 0.071 Uiso 1 1 calc R
C21 C 0.8807(4) 0.6458(3) 0.5504(3) 0.0714(9) Uani 1 1 d .
H21A H 0.9151 0.5853 0.5750 0.086 Uiso 1 1 calc R
C22 C 0.8126(4) 0.7062(3) 0.6075(3) 0.0752(10) Uani 1 1 d .
H22A H 0.8017 0.6879 0.6713 0.090 Uiso 1 1 calc R
C23 C 0.7596(3) 0.7948(3) 0.5702(2) 0.0702(9) Uani 1 1 d .
H23A H 0.7105 0.8356 0.6082 0.084 Uiso 1 1 calc R
C24 C 0.7789(3) 0.8239(2) 0.4758(2) 0.0518(6) Uani 1 1 d .
H24A H 0.7451 0.8850 0.4522 0.062 Uiso 1 1 calc R
C25 C 0.7284(10) 0.8076(5) -0.0319(5) 0.168(3) Uani 1 1 d D
H25A H 0.7476 0.8678 0.0273 0.202 Uiso 1 1 calc R
H25B H 0.6228 0.8007 -0.0805 0.202 Uiso 1 1 calc R
C26 C 0.8370(13) 0.8338(6) -0.0948(7) 0.241(5) Uani 1 1 d D
H26A H 0.9430 0.8399 -0.0473 0.289 Uiso 1 1 calc R
H26B H 0.8161 0.7753 -0.1560 0.289 Uiso 1 1 calc R
C27 C 0.8184(7) 0.9333(5) -0.1352(6) 0.151(2) Uani 1 1 d D
H27A H 0.7210 0.9227 -0.1935 0.226 Uiso 1 1 calc R
H27B H 0.9007 0.9547 -0.1618 0.226 Uiso 1 1 calc R
H27C H 0.8211 0.9886 -0.0769 0.226 Uiso 1 1 calc R
C28 C 0.8914(8) 0.4203(5) 0.1908(8) 0.414(13) Uani 1 1 d D
H28A H 0.8122 0.4062 0.2233 0.497 Uiso 1 1 calc R
H28B H 0.9635 0.3717 0.2113 0.497 Uiso 1 1 calc R
C29 C 0.8194(11) 0.4037(8) 0.0678(6) 0.233(4) Uani 1 1 d D
H29A H 0.8989 0.4042 0.0345 0.280 Uiso 1 1 calc R
H29B H 0.7633 0.4610 0.0469 0.280 Uiso 1 1 calc R
C30 C 0.7095(9) 0.2949(5) 0.0297(6) 0.191(3) Uani 1 1 d D
H30A H 0.7263 0.2551 -0.0316 0.287 Uiso 1 1 calc R
H30B H 0.6047 0.3061 0.0083 0.287 Uiso 1 1 calc R
H30C H 0.7284 0.2549 0.0883 0.287 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
O1 S1 O2 113.87(13) .
O1 S1 O3 113.50(14) .
O2 S1 O3 110.69(13) .
O1 S1 C3 107.27(12) .
O2 S1 C3 105.98(11) .
O3 S1 C3 104.76(12) .
C25 O4 H4O 102(4) .
C28 O5 H5O 122(4) .
C6 N1 H1N1 110.9(18) .
C6 N1 H1N2 105.4(17) .
H1N1 N1 H1N2 106.0(14) .
C6 N1 H1N3 118.9(18) .
H1N1 N1 H1N3 107.0(14) .
H1N2 N1 H1N3 107.9(14) .
C5 C1 C2 121.4(3) 2_666
C5 C1 H1A 119.3 2_666
C2 C1 H1A 119.3 .
C3 C2 C1 120.6(3) .
C3 C2 H2A 119.7 .
C1 C2 H2A 119.7 .
C2 C3 C4 120.6(2) .
C2 C3 S1 118.3(2) .
C4 C3 S1 121.05(19) .
C4 C4 C3 119.9(3) 2_666
C4 C4 C5 117.6(3) 2_666
C3 C4 C5 122.5(2) .
C1 C5 C4 119.9(3) 2_666
C1 C5 H5A 120.1 2_666
C4 C5 H5A 120.1 .
N1 C6 C19 106.54(17) .
N1 C6 C13 108.88(17) .
C19 C6 C13 110.45(18) .
N1 C6 C7 108.47(18) .
C19 C6 C7 112.69(19) .
C13 C6 C7 109.69(18) .
C12 C7 C8 118.1(2) .
C12 C7 C6 121.2(2) .
C8 C7 C6 120.7(2) .
C9 C8 C7 120.7(2) .
C9 C8 H8A 119.7 .
C7 C8 H8A 119.7 .
C10 C9 C8 120.6(3) .
C10 C9 H9A 119.7 .
C8 C9 H9A 119.7 .
C9 C10 C11 119.2(3) .
C9 C10 H10A 120.4 .
C11 C10 H10A 120.4 .
C12 C11 C10 120.3(3) .
C12 C11 H11A 119.8 .
C10 C11 H11A 119.8 .
C11 C12 C7 121.0(3) .
C11 C12 H12A 119.5 .
C7 C12 H12A 119.5 .
C18 C13 C14 118.3(2) .
C18 C13 C6 120.0(2) .
C14 C13 C6 121.8(2) .
C15 C14 C13 119.9(3) .
C15 C14 H14A 120.0 .
C13 C14 H14A 120.0 .
C16 C15 C14 121.2(3) .
C16 C15 H15A 119.4 .
C14 C15 H15A 119.4 .
C15 C16 C17 119.8(3) .
C15 C16 H16A 120.1 .
C17 C16 H16A 120.1 .
C16 C17 C18 120.4(3) .
C16 C17 H17A 119.8 .
C18 C17 H17A 119.8 .
C13 C18 C17 120.4(3) .
C13 C18 H18A 119.8 .
C17 C18 H18A 119.8 .
C24 C19 C20 118.3(2) .
C24 C19 C6 123.0(2) .
C20 C19 C6 118.7(2) .
C21 C20 C19 120.5(3) .
C21 C20 H20A 119.7 .
C19 C20 H20A 119.7 .
C22 C21 C20 121.2(3) .
C22 C21 H21A 119.4 .
C20 C21 H21A 119.4 .
C21 C22 C23 119.5(3) .
C21 C22 H22A 120.3 .
C23 C22 H22A 120.3 .
C22 C23 C24 120.4(3) .
C22 C23 H23A 119.8 .
C24 C23 H23A 119.8 .
C19 C24 C23 120.1(3) .
C19 C24 H24A 119.9 .
C23 C24 H24A 119.9 .
O4 C25 C26 114.6(6) .
O4 C25 H25A 108.6 .
C26 C25 H25A 108.6 .
O4 C25 H25B 108.6 .
C26 C25 H25B 108.6 .
H25A C25 H25B 107.6 .
C27 C26 C25 111.5(7) .
C27 C26 H26A 109.3 .
C25 C26 H26A 109.3 .
C27 C26 H26B 109.3 .
C25 C26 H26B 109.3 .
H26A C26 H26B 108.0 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O5 C28 C29 107.0(9) .
O5 C28 H28A 110.3 .
C29 C28 H28A 110.3 .
O5 C28 H28B 110.3 .
C29 C28 H28B 110.3 .
H28A C28 H28B 108.6 .
C28 C29 C30 107.5(6) .
C28 C29 H29A 110.2 .
C30 C29 H29A 110.2 .
C28 C29 H29B 110.2 .
C30 C29 H29B 110.2 .
H29A C29 H29B 108.5 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 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 1.434(2) .
S1 O2 1.434(2) .
S1 O3 1.451(2) .
S1 C3 1.797(3) .
O4 C25 1.404(6) .
O4 H4O 0.85(4) .
O5 C28 1.353(6) .
O5 H5O 0.85(4) .
N1 C6 1.509(3) .
N1 H1N1 0.87(3) .
N1 H1N2 0.87(3) .
N1 H1N3 0.86(3) .
C1 C5 1.354(4) 2_666
C1 C2 1.400(4) .
C1 H1A 0.9300 .
C2 C3 1.346(4) .
C2 H2A 0.9300 .
C3 C4 1.416(3) .
C4 C4 1.411(5) 2_666
C4 C5 1.450(3) .
C5 C1 1.354(4) 2_666
C5 H5A 0.9300 .
C6 C19 1.528(3) .
C6 C13 1.532(3) .
C6 C7 1.546(3) .
C7 C12 1.383(4) .
C7 C8 1.386(3) .
C8 C9 1.379(4) .
C8 H8A 0.9300 .
C9 C10 1.370(5) .
C9 H9A 0.9300 .
C10 C11 1.378(5) .
C10 H10A 0.9300 .
C11 C12 1.375(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.385(3) .
C13 C14 1.396(4) .
C14 C15 1.379(4) .
C14 H14A 0.9300 .
C15 C16 1.360(5) .
C15 H15A 0.9300 .
C16 C17 1.359(5) .
C16 H16A 0.9300 .
C17 C18 1.393(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.372(3) .
C19 C20 1.402(4) .
C20 C21 1.367(4) .
C20 H20A 0.9300 .
C21 C22 1.354(5) .
C21 H21A 0.9300 .
C22 C23 1.375(5) .
C22 H22A 0.9300 .
C23 C24 1.395(4) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.525(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.444(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.511(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.525(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
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
_geom_hbond_site_symmetry_A
O4 H4O O3 0.85(4) 1.94(2) 2.741(3) 158(5) 2_665
O5 H5O O1 0.85(4) 2.12(4) 2.802(3) 137(4) 1_655
N1 H1N1 O5 0.87(3) 1.948(11) 2.805(3) 169(2) .
N1 H1N2 O2 0.87(3) 1.990(10) 2.844(3) 169(2) .
N1 H1N3 O4 0.86(3) 1.905(10) 2.758(3) 173(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 1.1(4) 2_666 .
C1 C2 C3 C4 0.3(4) . .
C1 C2 C3 S1 -179.5(2) . .
O1 S1 C3 C2 125.2(2) . .
O2 S1 C3 C2 -112.8(2) . .
O3 S1 C3 C2 4.3(2) . .
O1 S1 C3 C4 -54.5(2) . .
O2 S1 C3 C4 67.5(2) . .
O3 S1 C3 C4 -175.43(19) . .
C2 C3 C4 C4 -1.3(4) . 2_666
S1 C3 C4 C4 178.4(2) . 2_666
C2 C3 C4 C5 179.8(2) . .
S1 C3 C4 C5 -0.4(3) . .
C4 C4 C5 C1 -0.2(4) 2_666 2_666
C3 C4 C5 C1 178.7(2) . 2_666
N1 C6 C7 C12 -143.8(2) . .
C19 C6 C7 C12 98.5(3) . .
C13 C6 C7 C12 -25.0(3) . .
N1 C6 C7 C8 34.9(3) . .
C19 C6 C7 C8 -82.8(3) . .
C13 C6 C7 C8 153.7(2) . .
C12 C7 C8 C9 0.3(5) . .
C6 C7 C8 C9 -178.4(3) . .
C7 C8 C9 C10 -2.1(5) . .
C8 C9 C10 C11 1.1(6) . .
C9 C10 C11 C12 1.6(6) . .
C10 C11 C12 C7 -3.4(6) . .
C8 C7 C12 C11 2.4(5) . .
C6 C7 C12 C11 -178.9(3) . .
N1 C6 C13 C18 -150.8(2) . .
C19 C6 C13 C18 -34.1(3) . .
C7 C6 C13 C18 90.7(3) . .
N1 C6 C13 C14 31.4(3) . .
C19 C6 C13 C14 148.0(2) . .
C7 C6 C13 C14 -87.2(3) . .
C18 C13 C14 C15 -0.1(4) . .
C6 C13 C14 C15 177.9(3) . .
C13 C14 C15 C16 -1.1(5) . .
C14 C15 C16 C17 0.7(5) . .
C15 C16 C17 C18 0.9(5) . .
C14 C13 C18 C17 1.6(4) . .
C6 C13 C18 C17 -176.3(2) . .
C16 C17 C18 C13 -2.1(4) . .
N1 C6 C19 C24 -124.0(2) . .
C13 C6 C19 C24 117.9(2) . .
C7 C6 C19 C24 -5.2(3) . .
N1 C6 C19 C20 56.2(3) . .
C13 C6 C19 C20 -61.9(3) . .
C7 C6 C19 C20 175.1(2) . .
C24 C19 C20 C21 0.7(4) . .
C6 C19 C20 C21 -179.5(2) . .
C19 C20 C21 C22 -0.6(4) . .
C20 C21 C22 C23 1.0(5) . .
C21 C22 C23 C24 -1.5(4) . .
C20 C19 C24 C23 -1.2(4) . .
C6 C19 C24 C23 179.0(2) . .
C22 C23 C24 C19 1.6(4) . .
O4 C25 C26 C27 -178.5(6) . .
O5 C28 C29 C30 -169.1(6) . .
