#------------------------------------------------------------------------------
#$Date: 2019-11-14 12:20:31 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235061.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_7235061
loop_
_publ_author_name
'Morteza Adinehnia'
'Bryan Borders'
'Michael Ruf'
'Bhaskar Chilukuri'
'K. W. Hipps'
'Ursula Mazur'
_publ_section_title
;
 Comprehensive structure-function correlation of photoactive ionic
 pi-conjugated supermolecular assemblies: an experimental and
 computational study
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10223
_journal_page_last               10239
_journal_paper_doi               10.1039/C6TC03957J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety
'C22 H13 N2 O6 S2, 4(H O), C22 H19 N4, H O0.25'
_chemical_formula_sum            'C44 H37 N6 O10.25 S2'
_chemical_formula_weight         877.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.477(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3049(11)
_cell_length_b                   16.413(2)
_cell_length_c                   29.185(3)
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    105.5
_cell_measurement_theta_max      66.76
_cell_measurement_theta_min      3.09
_cell_volume                     3974.4(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      105.54
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_measurement_device_type
'Bruker D8 VENTURE single crystal diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33146
_diffrn_reflns_theta_full        66.7574
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.)'
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4671
_exptl_crystal_description       needle-with-hexagonal-cross-sectoin
_exptl_crystal_F_000             1836.7055
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.087
_refine_ls_d_res_high            0.8390
_refine_ls_d_res_low             14.3027
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0312
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.0165
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0917P)²+1.2876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                4493
_reflns_number_total             6977
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10223.cif
_cod_data_source_block           TMPyP-TSPP_rev
_cod_original_cell_volume        3974.5(8)
_cod_database_code               7235061
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
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_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.21789(12) 1.03741(5) 0.09218(4) 0.0325(3) Uani 1.000000 . U
S2 S 0.28441(13) 0.31794(6) 0.30155(4) 0.0377(3) Uani 1.000000 . U
O1 O 0.0895(3) 1.06437(14) 0.06061(10) 0.0363(7) Uani 1.000000 . U
O2 O 0.3631(3) 1.08680(14) 0.09082(11) 0.0398(8) Uani 1.000000 . U
O3 O 0.1632(4) 1.02518(15) 0.13852(10) 0.0409(8) Uani 1.000000 . U
O4 O 0.4038(4) 0.2551(2) 0.31112(11) 0.0515(9) Uani 1.000000 . U
O5 O 0.1200(3) 0.28807(18) 0.30180(10) 0.0449(8) Uani 1.000000 . U
O6 O 0.3145(4) 0.38901(19) 0.33054(11) 0.0521(9) Uani 1.000000 . U
O7 O 0.5782(5) 0.1492(2) 0.25796(13) 0.0647(10) Uani 1.000000 . U
H7a H 0.704(6) 0.151(3) 0.2731(17) 0.056(14) Uiso 1.000000 . .
O8 O 0.9245(5) 0.14457(19) 0.27490(13) 0.0612(10) Uani 1.000000 . U
H8 H 1.038(5) 0.147(2) 0.2630(14) 0.033(11) Uiso 1.000000 . .
O9 O 0.9427(5) 0.1389(2) 0.17849(13) 0.0580(10) Uani 1.000000 . U
H9 H 0.829(10) 0.126(5) 0.173(3) 0.14(3) Uiso 1.000000 . .
O10 O 0.5992(4) 0.14264(19) 0.16283(14) 0.0536(9) Uani 1.000000 . U
H10 H 0.561(6) 0.139(3) 0.1895(18) 0.048(16) Uiso 1.000000 . .
N1 N -0.0895(4) 0.55248(16) 0.05771(11) 0.0265(7) Uani 1.000000 . U
N2 N 0.0075(4) 0.39020(16) 0.03590(11) 0.0259(7) Uani 1.000000 . U
H2 H 0.0048(4) 0.43781(16) 0.02203(11) 0.0311(9) Uiso 1.000000 R .
N3 N -0.1881(4) 0.37150(19) 0.24805(11) 0.0294(8) Uani 1.000000 . U
N4 N 0.2240(4) 0.06610(16) -0.06986(12) 0.0283(8) Uani 1.000000 . U
N5 N 0.4895(3) 0.61128(16) -0.03359(10) 0.0239(7) Uani 1.000000 . U
H5 H 0.4945(3) 0.56407(16) -0.01931(10) 0.0287(8) Uiso 1.000000 R .
N6 N 0.4118(4) 0.55367(16) 0.05769(11) 0.0259(7) Uani 1.000000 . U
C5 C -0.1365(4) 0.6328(2) 0.06012(13) 0.0249(8) Uani 1.000000 . U
C6 C -0.2119(4) 0.6455(2) 0.10317(14) 0.0287(9) Uani 1.000000 . U
H6 H -0.2569(4) 0.6952(2) 0.11336(14) 0.0344(11) Uiso 1.000000 R .
C7 C -0.2072(5) 0.5744(2) 0.12636(14) 0.0296(9) Uani 1.000000 . U
H7 H -0.2486(5) 0.5647(2) 0.15571(14) 0.0355(11) Uiso 1.000000 R .
C8 C -0.1272(4) 0.5157(2) 0.09813(13) 0.0261(9) Uani 1.000000 . U
C9 C -0.0969(4) 0.4344(2) 0.10983(13) 0.0261(9) Uani 1.000000 . U
C10 C -0.0394(4) 0.3750(2) 0.07926(13) 0.0251(8) Uani 1.000000 . U
C11 C -0.0138(4) 0.2898(2) 0.08923(14) 0.0263(9) Uani 1.000000 . U
H11 H -0.0344(4) 0.2629(2) 0.11721(14) 0.0316(10) Uiso 1.000000 R .
O11 O 0.6887(17) 0.5557(10) 0.2699(5) 0.068(4) Uani 0.250000 . U
H11a H 0.660(7) 0.608(3) 0.244(2) 0.083(18) Uiso 1.000000 . .
C12 C 0.0445(4) 0.2556(2) 0.05168(13) 0.0270(9) Uani 1.000000 . U
H12 H 0.0713(4) 0.1997(2) 0.04808(13) 0.0324(11) Uiso 1.000000 R .
C13 C 0.0595(4) 0.3186(2) 0.01771(13) 0.0257(8) Uani 1.000000 . U
C14 C 0.1155(4) 0.3072(2) -0.02676(13) 0.0252(8) Uani 1.000000 . U
C15 C -0.1262(4) 0.4096(2) 0.15780(13) 0.0250(8) Uani 1.000000 . U
C16 C -0.0619(5) 0.4554(2) 0.19467(14) 0.0298(9) Uani 1.000000 . U
H16 H 0.0052(5) 0.5009(2) 0.18892(14) 0.0357(11) Uiso 1.000000 R .
C17 C -0.0945(5) 0.4356(2) 0.23908(14) 0.0313(9) Uani 1.000000 . U
H17 H -0.0502(5) 0.4676(2) 0.26366(14) 0.0376(11) Uiso 1.000000 R .
C18 C -0.2486(4) 0.3239(2) 0.21346(14) 0.0289(9) Uani 1.000000 . U
H18 H -0.3121(4) 0.2777(2) 0.22032(14) 0.0347(11) Uiso 1.000000 R .
C19 C -0.2192(4) 0.3415(2) 0.16893(14) 0.0280(9) Uani 1.000000 . U
H19 H -0.2622(4) 0.3074(2) 0.14514(14) 0.0336(11) Uiso 1.000000 R .
C20 C -0.2279(5) 0.3534(3) 0.29616(14) 0.0366(10) Uani 1.000000 . U
H20a H -0.3369(13) 0.3306(15) 0.29664(16) 0.0550(15) Uiso 1.000000 GR .
H20b H -0.150(2) 0.3139(12) 0.3093(3) 0.0550(15) Uiso 1.000000 GR .
H20c H -0.223(3) 0.4037(4) 0.3142(2) 0.0550(15) Uiso 1.000000 GR .
C21 C 0.1531(4) 0.2220(2) -0.04067(13) 0.0248(8) Uani 1.000000 . U
C22 C 0.2592(4) 0.1712(2) -0.01493(14) 0.0276(9) Uani 1.000000 . U
H22 H 0.3081(4) 0.1901(2) 0.01312(14) 0.0331(10) Uiso 1.000000 R .
C23 C 0.2916(4) 0.0948(2) -0.03036(14) 0.0280(9) Uani 1.000000 . U
H23 H 0.3637(4) 0.0610(2) -0.01280(14) 0.0335(11) Uiso 1.000000 R .
C24 C 0.2668(5) -0.0155(2) -0.08718(16) 0.0358(10) Uani 1.000000 . U
H24a H 0.283(3) -0.0123(4) -0.1202(2) 0.0537(16) Uiso 1.000000 GR .
H24b H 0.3663(18) -0.0343(7) -0.0713(7) 0.0537(16) Uiso 1.000000 GR .
H24c H 0.1795(15) -0.0539(4) -0.0815(9) 0.0537(16) Uiso 1.000000 GR .
C25 C 0.1178(5) 0.1120(2) -0.09459(14) 0.0291(9) Uani 1.000000 . U
H25 H 0.0674(5) 0.0904(2) -0.12180(14) 0.0349(11) Uiso 1.000000 R .
C26 C 0.0817(4) 0.1897(2) -0.08086(13) 0.0262(8) Uani 1.000000 . U
H26 H 0.0076(4) 0.2217(2) -0.09885(13) 0.0314(10) Uiso 1.000000 R .
C27 C 0.5325(4) 0.6255(2) -0.07731(13) 0.0246(8) Uani 1.000000 . U
C28 C 0.5036(4) 0.7104(2) -0.08815(14) 0.0265(9) Uani 1.000000 . U
H28 H 0.5205(4) 0.7364(2) -0.11661(14) 0.0318(10) Uiso 1.000000 R .
C29 C 0.4481(4) 0.7455(2) -0.05027(13) 0.0269(9) Uani 1.000000 . U
H29 H 0.4210(4) 0.8014(2) -0.04699(13) 0.0323(10) Uiso 1.000000 R .
C30 C 0.4369(4) 0.6835(2) -0.01555(13) 0.0246(8) Uani 1.000000 . U
C31 C 0.3832(4) 0.69567(19) 0.02896(13) 0.0249(8) Uani 1.000000 . U
C32 C 0.3634(4) 0.6338(2) 0.06163(14) 0.0256(9) Uani 1.000000 . U
C33 C 0.2867(4) 0.6436(2) 0.10457(13) 0.0261(9) Uani 1.000000 . U
H33 H 0.2423(4) 0.6926(2) 0.11589(13) 0.0314(10) Uiso 1.000000 R .
C34 C 0.2891(4) 0.5705(2) 0.12591(14) 0.0284(9) Uani 1.000000 . U
H34 H 0.2450(4) 0.5584(2) 0.15463(14) 0.0341(11) Uiso 1.000000 R .
C35 C 0.3712(4) 0.5140(2) 0.09702(13) 0.0251(8) Uani 1.000000 . U
C36 C 0.4039(4) 0.4318(2) 0.10787(13) 0.0241(8) Uani 1.000000 . U
C37 C 0.3448(4) 0.7804(2) 0.04355(13) 0.0244(8) Uani 1.000000 . U
C38 C 0.4146(4) 0.8122(2) 0.08427(13) 0.0255(8) Uani 1.000000 . U
H38 H 0.4871(4) 0.7796(2) 0.10239(13) 0.0306(10) Uiso 1.000000 R .
C39 C 0.3796(4) 0.8911(2) 0.09869(14) 0.0272(9) Uani 1.000000 . U
H39 H 0.4286(4) 0.9120(2) 0.12628(14) 0.0326(11) Uiso 1.000000 R .
C40 C 0.2725(5) 0.9389(2) 0.07240(14) 0.0282(9) Uani 1.000000 . U
C41 C 0.2046(5) 0.9092(2) 0.03170(14) 0.0288(9) Uani 1.000000 . U
H41 H 0.1340(5) 0.9426(2) 0.01338(14) 0.0346(11) Uiso 1.000000 R .
C42 C 0.2396(4) 0.8307(2) 0.01755(14) 0.0258(9) Uani 1.000000 . U
H42 H 0.1912(4) 0.8106(2) -0.01031(14) 0.0310(10) Uiso 1.000000 R .
C43 C 0.3705(4) 0.4044(2) 0.15557(14) 0.0260(9) Uani 1.000000 . U
C44 C 0.2806(4) 0.3338(2) 0.16302(14) 0.0283(9) Uani 1.000000 . U
H44 H 0.2377(4) 0.3035(2) 0.13757(14) 0.0340(11) Uiso 1.000000 R .
C45 C 0.2535(4) 0.3074(2) 0.20749(14) 0.0314(9) Uani 1.000000 . U
H45 H 0.1943(4) 0.2589(2) 0.21230(14) 0.0377(11) Uiso 1.000000 R .
C46 C 0.3132(5) 0.3524(2) 0.24451(14) 0.0307(9) Uani 1.000000 . U
C47 C 0.3995(5) 0.4227(2) 0.23787(14) 0.0320(9) Uani 1.000000 . U
H47 H 0.4389(5) 0.4537(2) 0.26348(14) 0.0384(11) Uiso 1.000000 R .
C48 C 0.4290(4) 0.4483(2) 0.19350(14) 0.0293(9) Uani 1.000000 . U
H48 H 0.4899(4) 0.4964(2) 0.18909(14) 0.0351(11) Uiso 1.000000 R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 O1 113.63(16) . .
O3 S1 O1 112.44(17) . .
O3 S1 O2 113.17(18) . .
C40 S1 O1 105.17(18) . .
C40 S1 O2 105.90(16) . .
C40 S1 O3 105.62(16) . .
O5 S2 O4 113.26(19) . .
O6 S2 O4 111.0(2) . .
O6 S2 O5 113.95(19) . .
C46 S2 O4 106.66(17) . .
C46 S2 O5 106.01(18) . .
C46 S2 O6 105.19(18) . .
C8 N1 C5 107.5(3) . .
C10 N2 H2 125.93(18) . .
C13 N2 H2 125.9(2) . .
C13 N2 C10 108.1(3) . .
C18 N3 C17 120.4(3) . .
C20 N3 C17 119.7(3) . .
C20 N3 C18 119.8(3) . .
C24 N4 C23 120.8(3) . .
C25 N4 C23 120.2(3) . .
C25 N4 C24 119.0(3) . .
C27 N5 H5 125.92(18) . .
C30 N5 H5 125.9(2) . .
C30 N5 C27 108.2(3) . .
C35 N6 C32 107.4(3) . .
C6 C5 N1 108.5(3) . .
C14 C5 N1 126.4(3) 3_565 .
C14 C5 C6 125.1(3) 3_565 .
H6 C6 C5 126.05(19) . .
C7 C6 C5 107.9(3) . .
C7 C6 H6 126.1(2) . .
H7 C7 C6 126.5(2) . .
C8 C7 C6 107.1(3) . .
C8 C7 H7 126.5(2) . .
C7 C8 N1 108.9(3) . .
C9 C8 N1 125.7(3) . .
C9 C8 C7 125.3(3) . .
C10 C9 C8 124.4(3) . .
C15 C9 C8 117.1(3) . .
C15 C9 C10 118.5(3) . .
C9 C10 N2 125.2(3) . .
C11 C10 N2 108.6(3) . .
C11 C10 C9 126.2(3) . .
H11 C11 C10 126.4(2) . .
C12 C11 C10 107.3(3) . .
C12 C11 H11 126.4(2) . .
H12 C12 C11 126.1(2) . .
C13 C12 C11 107.8(3) . .
C13 C12 H12 126.1(2) . .
C12 C13 N2 108.2(3) . .
C14 C13 N2 126.5(3) . .
C14 C13 C12 125.3(3) . .
C13 C14 C5 127.0(3) . 3_565
C21 C14 C5 115.8(3) . 3_565
C21 C14 C13 117.2(3) . .
C16 C15 C9 120.2(3) . .
C19 C15 C9 123.3(4) . .
C19 C15 C16 116.5(4) . .
H16 C16 C15 119.6(2) . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.6(2) . .
C16 C17 N3 120.6(4) . .
H17 C17 N3 119.7(2) . .
H17 C17 C16 119.7(2) . .
H18 C18 N3 119.6(2) . .
C19 C18 N3 120.8(3) . .
C19 C18 H18 119.6(2) . .
C18 C19 C15 120.8(4) . .
H19 C19 C15 119.6(2) . .
H19 C19 C18 119.6(2) . .
H20a C20 N3 109.5 . .
H20b C20 N3 109.5 . .
H20b C20 H20a 109.5 . .
H20c C20 N3 109.5 . .
H20c C20 H20a 109.5 . .
H20c C20 H20b 109.5 . .
C22 C21 C14 122.9(3) . .
C26 C21 C14 119.9(3) . .
C26 C21 C22 117.2(3) . .
H22 C22 C21 120.1(2) . .
C23 C22 C21 119.8(4) . .
C23 C22 H22 120.1(3) . .
C22 C23 N4 121.6(4) . .
H23 C23 N4 119.2(2) . .
H23 C23 C22 119.2(3) . .
H24a C24 N4 109.5 . .
H24b C24 N4 109.5 . .
H24b C24 H24a 109.5 . .
H24c C24 N4 109.5 . .
H24c C24 H24a 109.5 . .
H24c C24 H24b 109.5 . .
H25 C25 N4 119.7(2) . .
C26 C25 N4 120.6(4) . .
C26 C25 H25 119.7(2) . .
C25 C26 C21 120.5(4) . .
H26 C26 C21 119.7(2) . .
H26 C26 C25 119.7(2) . .
C28 C27 N5 108.8(3) . .
C36 C27 N5 126.7(3) 3_665 .
C36 C27 C28 124.4(3) 3_665 .
H28 C28 C27 126.5(2) . .
C29 C28 C27 107.0(3) . .
C29 C28 H28 126.5(2) . .
H29 C29 C28 126.0(2) . .
C30 C29 C28 108.1(3) . .
C30 C29 H29 126.0(2) . .
C29 C30 N5 107.9(3) . .
C31 C30 N5 126.4(3) . .
C31 C30 C29 125.6(3) . .
C32 C31 C30 125.1(3) . .
C37 C31 C30 118.4(3) . .
C37 C31 C32 116.5(3) . .
C31 C32 N6 126.0(3) . .
C33 C32 N6 108.6(3) . .
C33 C32 C31 125.4(3) . .
H33 C33 C32 126.14(19) . .
C34 C33 C32 107.7(3) . .
C34 C33 H33 126.1(2) . .
H34 C34 C33 126.3(2) . .
C35 C34 C33 107.4(3) . .
C35 C34 H34 126.3(2) . .
C34 C35 N6 108.9(3) . .
C36 C35 N6 126.1(3) . .
C36 C35 C34 125.1(3) . .
C35 C36 C27 124.6(3) . 3_665
C43 C36 C27 118.4(3) . 3_665
C43 C36 C35 117.0(3) . .
C38 C37 C31 120.3(3) . .
C42 C37 C31 122.0(3) . .
C42 C37 C38 117.7(3) . .
H38 C38 C37 119.4(2) . .
C39 C38 C37 121.2(4) . .
C39 C38 H38 119.4(2) . .
H39 C39 C38 120.2(2) . .
C40 C39 C38 119.6(4) . .
C40 C39 H39 120.2(2) . .
C39 C40 S1 119.9(3) . .
C41 C40 S1 119.9(3) . .
C41 C40 C39 120.1(3) . .
H41 C41 C40 120.0(2) . .
C42 C41 C40 120.0(4) . .
C42 C41 H41 120.0(3) . .
C41 C42 C37 121.3(4) . .
H42 C42 C37 119.4(2) . .
H42 C42 C41 119.4(3) . .
C44 C43 C36 120.9(3) . .
C48 C43 C36 120.8(3) . .
C48 C43 C44 118.4(4) . .
H44 C44 C43 119.7(2) . .
C45 C44 C43 120.6(4) . .
C45 C44 H44 119.7(2) . .
H45 C45 C44 120.2(2) . .
C46 C45 C44 119.7(3) . .
C46 C45 H45 120.2(2) . .
C45 C46 S2 120.2(3) . .
C47 C46 S2 119.2(3) . .
C47 C46 C45 120.6(4) . .
H47 C47 C46 120.1(2) . .
C48 C47 C46 119.8(4) . .
C48 C47 H47 120.1(2) . .
C47 C48 C43 121.0(4) . .
H48 C48 C43 119.5(2) . .
H48 C48 C47 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.448(3) .
S1 O2 1.455(3) .
S1 O3 1.459(3) .
S1 C40 1.782(3) .
S2 O4 1.449(3) .
S2 O5 1.451(3) .
S2 O6 1.456(3) .
S2 C46 1.784(4) .
O7 H7a 1.12(5) .
O8 H8 1.02(4) .
O9 H9 0.98(8) .
O10 H10 0.85(5) .
N1 C5 1.377(4) .
N1 C8 1.373(5) .
N2 H2 0.8800 .
N2 C10 1.363(5) .
N2 C13 1.367(4) .
N3 C17 1.340(5) .
N3 C18 1.356(5) .
N3 C20 1.487(5) .
N4 C23 1.345(5) .
N4 C24 1.480(4) .
N4 C25 1.345(5) .
N5 H5 0.8800 .
N5 C27 1.360(5) .
N5 C30 1.377(4) .
N6 C32 1.382(4) .
N6 C35 1.374(5) .
C5 C6 1.443(5) .
C5 C14 1.402(5) 3_565
C6 H6 0.9500 .
C6 C7 1.349(5) .
C7 H7 0.9500 .
C7 C8 1.447(5) .
C8 C9 1.398(5) .
C9 C10 1.418(5) .
C9 C15 1.488(5) .
C10 C11 1.443(5) .
C11 H11 0.9500 .
C11 C12 1.341(5) .
O11 H11a 1.17(6) .
C12 H12 0.9500 .
C12 C13 1.442(5) .
C13 C14 1.410(5) .
C14 C21 1.492(5) .
C15 C16 1.400(5) .
C15 C19 1.404(5) .
C16 H16 0.9500 .
C16 C17 1.375(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C18 C19 1.364(5) .
C19 H19 0.9500 .
C20 H20a 0.9800 .
C20 H20b 0.9800 .
C20 H20c 0.9800 .
C21 C22 1.407(5) .
C21 C26 1.396(5) .
C22 H22 0.9500 .
C22 C23 1.364(5) .
C23 H23 0.9500 .
C24 H24a 0.9800 .
C24 H24b 0.9800 .
C24 H24c 0.9800 .
C25 H25 0.9500 .
C25 C26 1.374(5) .
C26 H26 0.9500 .
C27 C28 1.446(5) .
C27 C36 1.414(5) 3_665
C28 H28 0.9500 .
C28 C29 1.345(5) .
C29 H29 0.9500 .
C29 C30 1.441(5) .
C30 C31 1.406(5) .
C31 C32 1.407(5) .
C31 C37 1.492(5) .
C32 C33 1.439(5) .
C33 H33 0.9500 .
C33 C34 1.352(5) .
C34 H34 0.9500 .
C34 C35 1.443(5) .
C35 C36 1.410(5) .
C36 C43 1.500(5) .
C37 C38 1.401(5) .
C37 C42 1.401(5) .
C38 H38 0.9500 .
C38 C39 1.395(5) .
C39 H39 0.9500 .
C39 C40 1.392(5) .
C40 C41 1.381(6) .
C41 H41 0.9500 .
C41 C42 1.389(5) .
C42 H42 0.9500 .
C43 C44 1.402(5) .
C43 C48 1.390(5) .
C44 H44 0.9500 .
C44 C45 1.395(5) .
C45 H45 0.9500 .
C45 C46 1.382(6) .
C46 C47 1.377(5) .
C47 H47 0.9500 .
C47 C48 1.393(6) .
C48 H48 0.9500 .
