#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:02:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235909.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_7235909
loop_
_publ_author_name
'Li, Ya-Nan'
'Huo, Li-Hua'
'Deng, Zhao-Peng'
'Xie, Xin-Yu'
'Zhu, Zhi-Biao'
'Gao, Shan'
_publ_section_title
;
 Nature of reactant and influence of water on the supramolecular patterns
 and luminescent properties of organic salts comprising
 (1,1′-biphenyl)-4,4′-disulfonate and triphenylmethanaminium
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              41692
_journal_paper_doi               10.1039/C5RA04497A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 O6 S2, 2(C19 H18 N), 2(C4 H10 O)'
_chemical_formula_sum            'C58 H64 N2 O8 S2'
_chemical_formula_weight         981.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.006(7)
_cell_angle_beta                 93.516(7)
_cell_angle_gamma                91.882(8)
_cell_formula_units_Z            1
_cell_length_a                   10.2879(11)
_cell_length_b                   11.4520(10)
_cell_length_c                   11.8164(8)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.57
_cell_volume                     1352.3(2)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7296
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0684
_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)+(0.1150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                3049
_reflns_number_total             4738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04497a2.cif
_cod_data_source_block           5
_cod_database_code               7235909
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 -0.13452(8) 0.85210(7) 0.57392(7) 0.0524(3) Uani 1 1 d . . .
O1 O -0.1288(2) 0.89044(19) 0.46496(19) 0.0574(6) Uani 1 1 d . . .
O2 O -0.0143(2) 0.8039(2) 0.6097(2) 0.0714(7) Uani 1 1 d . . .
O3 O -0.1819(2) 0.9453(2) 0.6661(2) 0.0706(7) Uani 1 1 d . . .
O4 O 0.2261(3) 0.7801(3) 0.5173(3) 0.0897(9) Uani 1 1 d D . .
H4O H 0.155(3) 0.794(5) 0.549(4) 0.135 Uiso 1 1 d D . .
N1 N 0.0772(3) 0.8261(2) 0.3278(2) 0.0511(7) Uani 1 1 d D . .
H1N1 H 0.106(2) 0.8965(16) 0.322(3) 0.077 Uiso 1 1 d D . .
H1N2 H 0.0036(16) 0.837(3) 0.361(3) 0.077 Uiso 1 1 d D . .
H1N3 H 0.131(2) 0.806(3) 0.379(2) 0.077 Uiso 1 1 d D . .
C1 C 0.0609(3) 0.7310(3) 0.2143(3) 0.0533(8) Uani 1 1 d . . .
C2 C 0.1984(4) 0.6919(4) 0.1856(3) 0.0680(11) Uani 1 1 d . . .
C3 C 0.2980(4) 0.7770(5) 0.1929(4) 0.0950(15) Uani 1 1 d . . .
H3A H 0.2805 0.8576 0.2167 0.114 Uiso 1 1 calc R . .
C4 C 0.4245(5) 0.7461(8) 0.1657(5) 0.136(2) Uani 1 1 d . . .
H4A H 0.4911 0.8045 0.1715 0.163 Uiso 1 1 calc R . .
C5 C 0.4466(7) 0.6248(10) 0.1297(5) 0.153(4) Uani 1 1 d . . .
H5A H 0.5302 0.6013 0.1125 0.184 Uiso 1 1 calc R . .
C6 C 0.3494(8) 0.5408(8) 0.1191(5) 0.142(3) Uani 1 1 d . . .
H6A H 0.3661 0.4603 0.0924 0.171 Uiso 1 1 calc R . .
C7 C 0.2261(5) 0.5722(4) 0.1472(3) 0.0947(15) Uani 1 1 d . . .
H7A H 0.1604 0.5128 0.1405 0.114 Uiso 1 1 calc R . .
C8 C -0.0261(4) 0.6279(3) 0.2360(3) 0.0599(9) Uani 1 1 d . . .
C9 C 0.0064(5) 0.5755(3) 0.3283(3) 0.0864(14) Uani 1 1 d . . .
H9A H 0.0798 0.6043 0.3779 0.104 Uiso 1 1 calc R . .
C10 C -0.0692(6) 0.4812(4) 0.3470(4) 0.1070(17) Uani 1 1 d . . .
H10A H -0.0450 0.4456 0.4081 0.128 Uiso 1 1 calc R . .
C11 C -0.1802(6) 0.4387(4) 0.2767(4) 0.1004(15) Uani 1 1 d . . .
H11A H -0.2330 0.3774 0.2920 0.121 Uiso 1 1 calc R . .
C12 C -0.2113(5) 0.4875(4) 0.1847(4) 0.0883(13) Uani 1 1 d . . .
H12A H -0.2839 0.4570 0.1346 0.106 Uiso 1 1 calc R . .
C13 C -0.1360(4) 0.5828(3) 0.1646(3) 0.0695(10) Uani 1 1 d . . .
H13A H -0.1600 0.6165 0.1022 0.083 Uiso 1 1 calc R . .
C14 C -0.0020(3) 0.7872(3) 0.1198(3) 0.0549(8) Uani 1 1 d . . .
C15 C 0.0299(4) 0.7538(4) 0.0059(3) 0.0679(10) Uani 1 1 d . . .
H15A H 0.0945 0.6992 -0.0128 0.081 Uiso 1 1 calc R . .
C16 C -0.0308(4) 0.7987(4) -0.0811(4) 0.0824(12) Uani 1 1 d . . .
H16A H -0.0075 0.7741 -0.1573 0.099 Uiso 1 1 calc R . .
C17 C -0.1248(5) 0.8790(4) -0.0554(4) 0.0903(14) Uani 1 1 d . . .
H17A H -0.1661 0.9099 -0.1137 0.108 Uiso 1 1 calc R . .
C18 C -0.1582(5) 0.9140(5) 0.0570(4) 0.0989(15) Uani 1 1 d . . .
H18A H -0.2226 0.9690 0.0748 0.119 Uiso 1 1 calc R . .
C19 C -0.0983(4) 0.8694(4) 0.1435(4) 0.0782(12) Uani 1 1 d . . .
H19A H -0.1225 0.8944 0.2194 0.094 Uiso 1 1 calc R . .
C20 C -0.2534(3) 0.7330(3) 0.5472(3) 0.0472(8) Uani 1 1 d . . .
C21 C -0.2607(4) 0.6553(4) 0.6195(4) 0.1018(17) Uani 1 1 d . . .
H21A H -0.1992 0.6633 0.6822 0.122 Uiso 1 1 calc R . .
C22 C -0.3560(4) 0.5667(4) 0.6013(4) 0.1018(18) Uani 1 1 d . . .
H22A H -0.3588 0.5166 0.6532 0.122 Uiso 1 1 calc R . .
C23 C -0.4486(3) 0.5484(3) 0.5093(3) 0.0498(8) Uani 1 1 d . . .
C24 C -0.4400(4) 0.6251(4) 0.4368(4) 0.0927(15) Uani 1 1 d . . .
H24A H -0.5000 0.6155 0.3728 0.111 Uiso 1 1 calc R . .
C25 C -0.3450(5) 0.7165(4) 0.4554(4) 0.0930(15) Uani 1 1 d . . .
H25A H -0.3432 0.7678 0.4047 0.112 Uiso 1 1 calc R . .
C26 C 0.3263(6) 0.8723(6) 0.5619(6) 0.129(2) Uani 0.50 1 d PD A 1
H26A H 0.2962 0.9504 0.5565 0.155 Uiso 0.50 1 calc PR A 1
H26B H 0.4038 0.8570 0.5191 0.155 Uiso 0.50 1 calc PR A 1
C26' C 0.3263(6) 0.8723(6) 0.5619(6) 0.129(2) Uani 0.50 1 d PD A 2
H26C H 0.2845 0.9454 0.5959 0.155 Uiso 0.50 1 calc PR A 2
H26D H 0.3718 0.8874 0.4967 0.155 Uiso 0.50 1 calc PR A 2
C27 C 0.3546(12) 0.8668(18) 0.6890(10) 0.154(4) Uani 0.50 1 d PD A 1
H27A H 0.2826 0.9016 0.7320 0.185 Uiso 0.50 1 calc PR A 1
H27D H 0.3542 0.7829 0.6921 0.185 Uiso 0.50 1 calc PR A 1
C27' C 0.4258(11) 0.8483(16) 0.6509(10) 0.154(4) Uani 0.50 1 d PD A 2
H27B H 0.4459 0.7644 0.6292 0.185 Uiso 0.50 1 calc PR A 2
H27C H 0.5051 0.8953 0.6475 0.185 Uiso 0.50 1 calc PR A 2
C28 C 0.4761(13) 0.9253(17) 0.7512(14) 0.256(9) Uani 0.50 1 d PD A 1
H28A H 0.4683 1.0115 0.7739 0.307 Uiso 0.50 1 calc PR A 1
H28B H 0.5486 0.9088 0.7022 0.307 Uiso 0.50 1 calc PR A 1
C28' C 0.3910(13) 0.874(2) 0.7670(12) 0.256(9) Uani 0.50 1 d PD A 2
H28C H 0.3232 0.8151 0.7736 0.307 Uiso 0.50 1 calc PR A 2
H28D H 0.3537 0.9517 0.7835 0.307 Uiso 0.50 1 calc PR A 2
C29 C 0.4971(13) 0.8734(17) 0.8583(8) 0.417(14) Uani 0.50 1 d PD A 1
H29A H 0.5757 0.9091 0.9024 0.625 Uiso 0.50 1 calc PR A 1
H29B H 0.5046 0.7882 0.8345 0.625 Uiso 0.50 1 calc PR A 1
H29C H 0.4245 0.8902 0.9057 0.625 Uiso 0.50 1 calc PR A 1
C29' C 0.4971(13) 0.8734(17) 0.8583(8) 0.417(14) Uani 0.50 1 d PD A 2
H29D H 0.4631 0.8945 0.9337 0.625 Uiso 0.50 1 calc PR A 2
H29E H 0.5655 0.9307 0.8532 0.625 Uiso 0.50 1 calc PR A 2
H29F H 0.5313 0.7949 0.8469 0.625 Uiso 0.50 1 calc PR A 2
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_3
O2 S1 O1 113.37(14) .
O2 S1 O3 112.78(16) .
O1 S1 O3 112.02(14) .
O2 S1 C20 106.22(13) .
O1 S1 C20 105.96(14) .
O3 S1 C20 105.77(14) .
C26 O4 H4O 113(4) .
C1 N1 H1N1 115(2) .
C1 N1 H1N2 112(2) .
H1N1 N1 H1N2 106.1(15) .
C1 N1 H1N3 113(2) .
H1N1 N1 H1N3 105.2(15) .
H1N2 N1 H1N3 105.5(14) .
N1 C1 C14 108.6(2) .
N1 C1 C2 106.1(3) .
C14 C1 C2 111.1(3) .
N1 C1 C8 107.2(2) .
C14 C1 C8 111.4(3) .
C2 C1 C8 112.1(3) .
C3 C2 C7 117.9(4) .
C3 C2 C1 119.9(3) .
C7 C2 C1 122.2(4) .
C2 C3 C4 122.1(5) .
C2 C3 H3A 118.9 .
C4 C3 H3A 118.9 .
C5 C4 C3 117.3(7) .
C5 C4 H4A 121.4 .
C3 C4 H4A 121.4 .
C6 C5 C4 121.2(6) .
C6 C5 H5A 119.4 .
C4 C5 H5A 119.4 .
C5 C6 C7 120.9(7) .
C5 C6 H6A 119.6 .
C7 C6 H6A 119.6 .
C6 C7 C2 120.6(6) .
C6 C7 H7A 119.7 .
C2 C7 H7A 119.7 .
C13 C8 C9 118.0(4) .
C13 C8 C1 122.0(3) .
C9 C8 C1 119.9(3) .
C10 C9 C8 120.5(4) .
C10 C9 H9A 119.8 .
C8 C9 H9A 119.8 .
C9 C10 C11 120.9(4) .
C9 C10 H10A 119.5 .
C11 C10 H10A 119.5 .
C12 C11 C10 119.0(4) .
C12 C11 H11A 120.5 .
C10 C11 H11A 120.5 .
C11 C12 C13 120.7(4) .
C11 C12 H12A 119.7 .
C13 C12 H12A 119.7 .
C8 C13 C12 120.8(4) .
C8 C13 H13A 119.6 .
C12 C13 H13A 119.6 .
C15 C14 C19 116.8(3) .
C15 C14 C1 121.4(3) .
C19 C14 C1 121.7(3) .
C16 C15 C14 122.0(4) .
C16 C15 H15A 119.0 .
C14 C15 H15A 119.0 .
C17 C16 C15 119.8(4) .
C17 C16 H16A 120.1 .
C15 C16 H16A 120.1 .
C16 C17 C18 119.4(4) .
C16 C17 H17A 120.3 .
C18 C17 H17A 120.3 .
C19 C18 C17 120.9(4) .
C19 C18 H18A 119.6 .
C17 C18 H18A 119.6 .
C18 C19 C14 121.0(4) .
C18 C19 H19A 119.5 .
C14 C19 H19A 119.5 .
C21 C20 C25 117.1(3) .
C21 C20 S1 121.4(3) .
C25 C20 S1 121.4(2) .
C22 C21 C20 121.2(3) .
C22 C21 H21A 119.4 .
C20 C21 H21A 119.4 .
C21 C22 C23 122.5(3) .
C21 C22 H22A 118.8 .
C23 C22 H22A 118.8 .
C24 C23 C22 116.1(3) .
C24 C23 C23 122.2(4) 2_466
C22 C23 C23 121.8(3) 2_466
C23 C24 C25 121.9(3) .
C23 C24 H24A 119.0 .
C25 C24 H24A 119.0 .
C20 C25 C24 121.2(3) .
C20 C25 H25A 119.4 .
C24 C25 H25A 119.4 .
O4 C26 C27 104.8(7) .
O4 C26 H26A 110.8 .
C27 C26 H26A 110.8 .
O4 C26 H26B 110.8 .
C27 C26 H26B 110.8 .
H26A C26 H26B 108.9 .
C28 C27 C26 118.7(12) .
C28 C27 H27A 107.6 .
C26 C27 H27A 107.6 .
C28 C27 H27D 107.6 .
C26 C27 H27D 107.6 .
H27A C27 H27D 107.1 .
C28' C27' H27B 108.2 .
C28' C27' H27C 108.2 .
H27B C27' H27C 107.3 .
C27 C28 C29 106.2(10) .
C27 C28 H28A 110.5 .
C29 C28 H28A 110.5 .
C27 C28 H28B 110.5 .
C29 C28 H28B 110.5 .
H28A C28 H28B 108.7 .
C27' C28' H28C 108.1 .
C27' C28' H28D 108.1 .
H28C C28' H28D 107.3 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 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 1.449(2) .
S1 O1 1.455(2) .
S1 O3 1.463(2) .
S1 C20 1.763(3) .
O4 C26 1.438(6) .
O4 H4O 0.85(4) .
N1 C1 1.522(4) .
N1 H1N1 0.86(4) .
N1 H1N2 0.86(4) .
N1 H1N3 0.86(4) .
C1 C14 1.530(4) .
C1 C2 1.533(5) .
C1 C8 1.535(5) .
C2 C3 1.376(6) .
C2 C7 1.388(6) .
C3 C4 1.397(6) .
C3 H3A 0.9300 .
C4 C5 1.389(11) .
C4 H4A 0.9300 .
C5 C6 1.345(10) .
C5 H5A 0.9300 .
C6 C7 1.369(8) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.381(5) .
C8 C9 1.388(5) .
C9 C10 1.377(6) .
C9 H9A 0.9300 .
C10 C11 1.377(7) .
C10 H10A 0.9300 .
C11 C12 1.356(6) .
C11 H11A 0.9300 .
C12 C13 1.389(6) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.378(5) .
C14 C19 1.386(5) .
C15 C16 1.376(5) .
C15 H15A 0.9300 .
C16 C17 1.357(6) .
C16 H16A 0.9300 .
C17 C18 1.367(6) .
C17 H17A 0.9300 .
C18 C19 1.365(5) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.367(5) .
C20 C25 1.368(5) .
C21 C22 1.360(5) .
C21 H21A 0.9300 .
C22 C23 1.375(5) .
C22 H22A 0.9300 .
C23 C24 1.362(5) .
C23 C23 1.478(6) 2_466
C24 C25 1.379(5) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.528(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.470(9) .
C27 H27A 0.9700 .
C27 H27D 0.9700 .
C27' C28' 1.407(9) .
C27' H27B 0.9700 .
C27' H27C 0.9700 .
C28 C29 1.521(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28' H28C 0.9700 .
C28' H28D 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 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 O2 0.85(4) 1.916(14) 2.762(4) 172(6) .
N1 H1N1 O3 0.86(4) 1.918(12) 2.781(4) 171(3) 2_576
N1 H1N2 O1 0.86(4) 1.914(15) 2.765(3) 165(3) .
N1 H1N3 O4 0.86(4) 1.934(13) 2.793(4) 168(3) .
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
N1 C1 C2 C3 -46.7(4) . .
C14 C1 C2 C3 71.1(4) . .
C8 C1 C2 C3 -163.4(3) . .
N1 C1 C2 C7 136.1(3) . .
C14 C1 C2 C7 -106.1(4) . .
C8 C1 C2 C7 19.4(4) . .
C7 C2 C3 C4 -1.5(6) . .
C1 C2 C3 C4 -178.9(4) . .
C2 C3 C4 C5 0.5(8) . .
C3 C4 C5 C6 1.4(9) . .
C4 C5 C6 C7 -2.1(10) . .
C5 C6 C7 C2 1.0(8) . .
C3 C2 C7 C6 0.8(6) . .
C1 C2 C7 C6 178.1(4) . .
N1 C1 C8 C13 128.0(3) . .
C14 C1 C8 C13 9.4(4) . .
C2 C1 C8 C13 -115.9(4) . .
N1 C1 C8 C9 -53.3(4) . .
C14 C1 C8 C9 -172.0(3) . .
C2 C1 C8 C9 62.7(4) . .
C13 C8 C9 C10 0.2(6) . .
C1 C8 C9 C10 -178.5(4) . .
C8 C9 C10 C11 -1.6(8) . .
C9 C10 C11 C12 3.0(8) . .
C10 C11 C12 C13 -2.9(7) . .
C9 C8 C13 C12 -0.1(6) . .
C1 C8 C13 C12 178.5(3) . .
C11 C12 C13 C8 1.6(6) . .
N1 C1 C14 C15 145.4(3) . .
C2 C1 C14 C15 29.1(5) . .
C8 C1 C14 C15 -96.8(4) . .
N1 C1 C14 C19 -37.9(4) . .
C2 C1 C14 C19 -154.3(4) . .
C8 C1 C14 C19 79.9(4) . .
C19 C14 C15 C16 -0.4(6) . .
C1 C14 C15 C16 176.4(3) . .
C14 C15 C16 C17 0.4(6) . .
C15 C16 C17 C18 -0.2(7) . .
C16 C17 C18 C19 0.0(8) . .
C17 C18 C19 C14 0.0(7) . .
C15 C14 C19 C18 0.2(6) . .
C1 C14 C19 C18 -176.6(4) . .
O2 S1 C20 C21 41.7(4) . .
O1 S1 C20 C21 162.6(3) . .
O3 S1 C20 C21 -78.4(4) . .
O2 S1 C20 C25 -140.4(3) . .
O1 S1 C20 C25 -19.5(4) . .
O3 S1 C20 C25 99.6(4) . .
C25 C20 C21 C22 -0.9(7) . .
S1 C20 C21 C22 177.1(4) . .
C20 C21 C22 C23 1.2(8) . .
C21 C22 C23 C24 -0.4(7) . .
C21 C22 C23 C23 179.9(5) . 2_466
C22 C23 C24 C25 -0.7(7) . .
C23 C23 C24 C25 179.0(5) 2_466 .
C21 C20 C25 C24 -0.2(7) . .
S1 C20 C25 C24 -178.2(4) . .
C23 C24 C25 C20 1.0(8) . .
O4 C26 C27 C28 163.2(15) . .
C26 C27 C28 C29 -162.9(14) . .
