#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:44:43 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140067 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/32/4513221.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_4513221
loop_
_publ_author_name
'Adachi, Takuji'
'Connors, David M.'
'Xiao, Wenchang'
'Hu, Chunhua'
'Ward, Michael D.'
_publ_section_title
;
 Strong Intermolecular Electronic Coupling of Chromophores Confined in
 Hydrogen-Bonded Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3366
_journal_paper_doi               10.1021/acs.cgd.5b00452
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C24 H28 N6 O6 S2'
_chemical_formula_weight         560.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.7510(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.603(3)
_cell_length_b                   7.6017(10)
_cell_length_c                   19.639(3)
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.49
_cell_volume                     2698.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'HELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31268
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.910
_diffrn_reflns_theta_max         24.910
_diffrn_reflns_theta_min         1.124
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+2.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3996
_reflns_number_total             4668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00452_si_003.cif
_cod_data_source_block           15mdw2t
_cod_depositor_comments
'Adding full bibliography for 4513220--4513222.cif.'
_cod_original_cell_volume        2698.8(6)
_cod_database_code               4513221
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43376(5) 1.29849(13) 0.28742(5) 0.0194(3) Uani 0.9104(19) 1 d . . P A 1
O1 O 0.50419(15) 1.2883(4) 0.35069(15) 0.0215(6) Uani 0.9104(19) 1 d . . P A 1
O2 O 0.42049(15) 1.1438(4) 0.23924(16) 0.0231(6) Uani 0.9104(19) 1 d . . P A 1
O3 O 0.42678(15) 1.4624(4) 0.24530(14) 0.0234(6) Uani 0.9104(19) 1 d . . P A 1
C1 C 0.3597(2) 1.3020(5) 0.3191(2) 0.0189(8) Uani 0.9104(19) 1 d . . P A 1
C2 C 0.3567(2) 1.4280(4) 0.37088(19) 0.0196(8) Uani 0.9104(19) 1 d . . P A 1
C3 C 0.2947(2) 1.4211(5) 0.3898(2) 0.0242(9) Uani 0.9104(19) 1 d . . P A 1
H3 H 0.2917 1.5015 0.4255 0.029 Uiso 0.9104(19) 1 calc R U P A 1
C4 C 0.2377(2) 1.3015(5) 0.3583(2) 0.0273(10) Uani 0.9104(19) 1 d . . P A 1
H4 H 0.1962 1.3014 0.3721 0.033 Uiso 0.9104(19) 1 calc R U P A 1
C5 C 0.2417(2) 1.1810(5) 0.3061(2) 0.0258(9) Uani 0.9104(19) 1 d . . P A 1
H5 H 0.2027 1.0996 0.2836 0.031 Uiso 0.9104(19) 1 calc R U P A 1
C6 C 0.3026(2) 1.1813(5) 0.2878(2) 0.0248(9) Uani 0.9104(19) 1 d . . P A 1
H6 H 0.3059 1.0978 0.2532 0.030 Uiso 0.9104(19) 1 calc R U P A 1
C7 C 0.4137(2) 1.5632(4) 0.40522(19) 0.0193(8) Uani 0.9104(19) 1 d . . P A 1
H7 H 0.4636 1.5369 0.4132 0.023 Uiso 0.9104(19) 1 calc R U P A 1
C8 C 0.3980(3) 1.7218(6) 0.4256(3) 0.0218(9) Uani 0.9104(19) 1 d . . P A 1
H8 H 0.3474 1.7464 0.4148 0.026 Uiso 0.9104(19) 1 calc R U P A 1
C9 C 0.4515(2) 1.8614(5) 0.4631(2) 0.0204(8) Uani 0.9104(19) 1 d . . P A 1
C10 C 0.4240(2) 2.0259(5) 0.4725(2) 0.0214(8) Uani 0.9104(19) 1 d . . P A 1
H10 H 0.3721 2.0448 0.4540 0.026 Uiso 0.9104(19) 1 calc R U P A 1
C11 C 0.4717(2) 2.1612(5) 0.5084(2) 0.0227(9) Uani 0.9104(19) 1 d . . P A 1
H11 H 0.4518 2.2718 0.5138 0.027 Uiso 0.9104(19) 1 calc R U P A 1
C23 C 0.5477(3) 0.7966(8) 0.3324(3) 0.0241(9) Uani 0.9104(19) 1 d . . P A 1
N1 N 0.47589(18) 0.8061(4) 0.2917(2) 0.0273(8) Uani 0.9104(19) 1 d . . P A 1
H1A H 0.4504 0.7095 0.2744 0.033 Uiso 0.9104(19) 1 calc R U P A 1
H1B H 0.4537 0.9092 0.2820 0.033 Uiso 0.9104(19) 1 calc R U P A 1
N2 N 0.5819(3) 0.6406(5) 0.3474(2) 0.0308(10) Uani 0.9104(19) 1 d . . P A 1
H2A H 0.5566 0.5435 0.3302 0.037 Uiso 0.9104(19) 1 calc R U P A 1
H2B H 0.6296 0.6351 0.3745 0.037 Uiso 0.9104(19) 1 calc R U P A 1
N3 N 0.5863(2) 0.9449(5) 0.35761(19) 0.0237(8) Uani 0.9104(19) 1 d . . P A 1
H3A H 0.5638 1.0475 0.3471 0.028 Uiso 0.9104(19) 1 calc R U P A 1
H3B H 0.6340 0.9397 0.3847 0.028 Uiso 0.9104(19) 1 calc R U P A 1
S1' S 0.4338(6) 1.1786(15) 0.2824(7) 0.0194(3) Uani 0.0896(19) 1 d . . P A 2
O1' O 0.4207(14) 1.023(4) 0.2402(14) 0.0215(6) Uani 0.0896(19) 1 d . . P A 2
O2' O 0.5087(17) 1.195(4) 0.3509(16) 0.0231(6) Uani 0.0896(19) 1 d . . P A 2
O3' O 0.4253(16) 1.367(4) 0.2354(17) 0.0234(6) Uani 0.0896(19) 1 d . . P A 2
C1' C 0.3660(12) 1.202(3) 0.3224(14) 0.0189(8) Uani 0.0896(19) 1 d G . P A 2
C2' C 0.3583(12) 1.084(3) 0.3730(13) 0.0196(8) Uani 0.0896(19) 1 d DG . P A 2
C3' C 0.2971(14) 1.094(3) 0.3920(14) 0.0242(9) Uani 0.0896(19) 1 d G . P A 2
H3' H 0.2919 1.0133 0.4266 0.029 Uiso 0.0896(19) 1 calc R U P A 2
C4' C 0.2435(12) 1.222(3) 0.3604(16) 0.0273(10) Uani 0.0896(19) 1 d G . P A 2
H4' H 0.2017 1.2289 0.3733 0.033 Uiso 0.0896(19) 1 calc R U P A 2
C5' C 0.2512(13) 1.340(3) 0.3098(15) 0.0258(9) Uani 0.0896(19) 1 d G . P A 2
H5' H 0.2145 1.4278 0.2882 0.031 Uiso 0.0896(19) 1 calc R U P A 2
C6' C 0.3124(15) 1.330(3) 0.2907(13) 0.0248(9) Uani 0.0896(19) 1 d G . P A 2
H6' H 0.3176 1.4110 0.2562 0.030 Uiso 0.0896(19) 1 calc R U P A 2
C7' C 0.4130(15) 0.940(3) 0.4032(18) 0.0193(8) Uani 0.0896(19) 1 d D . P A 2
H7' H 0.4632 0.9711 0.4150 0.023 Uiso 0.0896(19) 1 calc R U P A 2
C8' C 0.4011(19) 0.769(4) 0.416(3) 0.0218(9) Uani 0.0896(19) 1 d D . P A 2
H8' H 0.3524 0.7268 0.3892 0.026 Uiso 0.0896(19) 1 calc R U P A 2
C9' C 0.4528(10) 0.638(2) 0.4663(18) 0.0204(8) Uani 0.0896(19) 1 d D . P A 2
C10' C 0.4241(6) 0.483(3) 0.4818(19) 0.0214(8) Uani 0.0896(19) 1 d D . P A 2
H10' H 0.3730 0.4735 0.4726 0.026 Uiso 0.0896(19) 1 calc R U P A 2
C11' C 0.4711(12) 0.341(2) 0.5110(19) 0.0227(9) Uani 0.0896(19) 1 d D . P A 2
H11' H 0.4513 0.2293 0.5154 0.027 Uiso 0.0896(19) 1 calc R U P A 2
C23' C 0.555(3) 0.699(10) 0.338(3) 0.0241(9) Uani 0.0896(19) 1 d . . P A 2
N1' N 0.4762(18) 0.685(5) 0.2906(19) 0.0273(8) Uani 0.0896(19) 1 d . . P A 2
H1C H 0.4496 0.7801 0.2738 0.033 Uiso 0.0896(19) 1 calc R U P A 2
H1D H 0.4555 0.5802 0.2792 0.033 Uiso 0.0896(19) 1 calc R U P A 2
N2' N 0.588(2) 0.527(5) 0.354(2) 0.0308(10) Uani 0.0896(19) 1 d . . P A 2
H2C H 0.6356 0.5160 0.3791 0.037 Uiso 0.0896(19) 1 calc R U P A 2
H2D H 0.5597 0.4332 0.3396 0.037 Uiso 0.0896(19) 1 calc R U P A 2
N3' N 0.578(3) 0.862(7) 0.350(3) 0.0237(8) Uani 0.0896(19) 1 d . . P A 2
H3C H 0.6248 0.8854 0.3740 0.028 Uiso 0.0896(19) 1 calc R U P A 2
H3D H 0.5456 0.9485 0.3330 0.028 Uiso 0.0896(19) 1 calc R U P A 2
S2 S 0.21478(6) 0.31162(12) 0.56387(5) 0.0231(2) Uani 1 1 d . . . . .
O4 O 0.15274(15) 0.3168(3) 0.49298(14) 0.0275(6) Uani 1 1 d . . . . .
O5 O 0.26027(15) 0.1567(3) 0.57220(15) 0.0268(6) Uani 1 1 d . . . . .
O6 O 0.25945(15) 0.4722(3) 0.57801(14) 0.0270(6) Uani 1 1 d . . . . .
C12 C 0.1797(2) 0.2999(4) 0.6350(2) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.1271(2) 0.4201(4) 0.63982(19) 0.0228(8) Uani 1 1 d . . . . .
C14 C 0.1055(2) 0.4003(5) 0.6993(2) 0.0287(9) Uani 1 1 d . . . . .
H14 H 0.0697 0.4781 0.7041 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1354(3) 0.2687(5) 0.7520(2) 0.0320(10) Uani 1 1 d . . . . .
H15 H 0.1195 0.2579 0.7917 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1878(2) 0.1543(5) 0.7471(2) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.2087 0.0663 0.7836 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2095(2) 0.1696(5) 0.6880(2) 0.0304(9) Uani 1 1 d . . . . .
H17 H 0.2450 0.0903 0.6836 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0930(2) 0.5602(4) 0.5846(2) 0.0230(8) Uani 1 1 d . . . . .
H18 H 0.0872 0.5387 0.5350 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0698(2) 0.7161(5) 0.6002(2) 0.0253(9) Uani 1 1 d . . . . .
H19 H 0.0772 0.7360 0.6503 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0342(2) 0.8584(4) 0.5482(2) 0.0244(8) Uani 1 1 d . . . . .
C21 C 0.0220(2) 1.0201(5) 0.5747(2) 0.0260(8) Uani 1 1 d . . . . .
H21 H 0.0369 1.0353 0.6265 0.031 Uiso 1 1 calc R U . . .
C22 C -0.0111(2) 1.1593(4) 0.5284(2) 0.0244(8) Uani 1 1 d . . . . .
H22 H -0.0182 1.2678 0.5487 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1696(2) 0.8107(5) 0.4518(2) 0.0251(9) Uani 1 1 d . . . . .
N4 N 0.15196(19) 0.9607(4) 0.41492(18) 0.0311(8) Uani 1 1 d . . . . .
H4A H 0.1277 0.9597 0.3667 0.037 Uiso 1 1 calc R U . . .
H4B H 0.1645 1.0614 0.4386 0.037 Uiso 1 1 calc R U . . .
N5 N 0.15135(19) 0.6594(4) 0.41736(18) 0.0296(8) Uani 1 1 d . . . . .
H5A H 0.1271 0.6568 0.3692 0.036 Uiso 1 1 calc R U . . .
H5B H 0.1634 0.5604 0.4425 0.036 Uiso 1 1 calc R U . . .
N6 N 0.20730(19) 0.8131(4) 0.52470(17) 0.0301(7) Uani 1 1 d . . . . .
H6A H 0.2198 0.7137 0.5494 0.036 Uiso 1 1 calc R U . . .
H6B H 0.2197 0.9141 0.5481 0.036 Uiso 1 1 calc R U . . .
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 O2 112.33(18) . .
O1 S1 O3 112.02(18) . .
O2 S1 O3 111.17(17) . .
O1 S1 C1 109.43(18) . .
O2 S1 C1 105.73(16) . .
O3 S1 C1 105.74(17) . .
C6 C1 C2 120.9(4) . .
C6 C1 S1 117.3(3) . .
C2 C1 S1 121.7(3) . .
C3 C2 C1 116.5(3) . .
C3 C2 C7 119.0(3) . .
C1 C2 C7 124.5(3) . .
C4 C3 C2 122.6(4) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 121.1(4) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C8 C7 C2 122.8(4) . .
C8 C7 H7 118.6 . .
C2 C7 H7 118.6 . .
C7 C8 C9 126.6(4) . .
C7 C8 H8 116.7 . .
C9 C8 H8 116.7 . .
C11 C9 C10 117.8(3) 3_696 .
C11 C9 C8 123.9(4) 3_696 .
C10 C9 C8 118.3(4) . .
C11 C10 C9 120.8(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C9 121.4(3) . 3_696
C10 C11 H11 119.3 . .
C9 C11 H11 119.3 3_696 .
N1 C23 N2 120.4(6) . .
N1 C23 N3 119.5(5) . .
N2 C23 N3 120.1(5) . .
C23 N1 H1A 120.0 . .
C23 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C23 N2 H2A 120.0 . .
C23 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C23 N3 H3A 120.0 . .
C23 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
O1' S1' O2' 117.9(17) . .
O1' S1' O3' 115.9(17) . .
O2' S1' O3' 105.4(17) . .
O1' S1' C1' 110.1(15) . .
O2' S1' C1' 102.9(15) . .
O3' S1' C1' 102.9(14) . .
C2' C1' C6' 120.0 . .
C2' C1' S1' 123.4(14) . .
C6' C1' S1' 115.7(14) . .
C3' C2' C1' 120.0 . .
C3' C2' C7' 120(2) . .
C1' C2' C7' 120(2) . .
C2' C3' C4' 120.0 . .
C2' C3' H3' 120.0 . .
C4' C3' H3' 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' H4' 120.0 . .
C5' C4' H4' 120.0 . .
C4' C5' C6' 120.0 . .
C4' C5' H5' 120.0 . .
C6' C5' H5' 120.0 . .
C5' C6' C1' 120.0 . .
C5' C6' H6' 120.0 . .
C1' C6' H6' 120.0 . .
C8' C7' C2' 129(2) . .
C8' C7' H7' 115.5 . .
C2' C7' H7' 115.5 . .
C7' C8' C9' 130(2) . .
C7' C8' H8' 115.1 . .
C9' C8' H8' 115.1 . .
C11' C9' C10' 120.1(9) 3_666 .
C11' C9' C8' 121(3) 3_666 .
C10' C9' C8' 119(2) . .
C11' C10' C9' 119.3(9) . .
C11' C10' H10' 120.4 . .
C9' C10' H10' 120.4 . .
C10' C11' C9' 120.1(9) . 3_666
C10' C11' H11' 120.0 . .
C9' C11' H11' 120.0 3_666 .
N3' C23' N2' 137(5) . .
N3' C23' N1' 113(6) . .
N2' C23' N1' 110(5) . .
C23' N1' H1C 120.0 . .
C23' N1' H1D 120.0 . .
H1C N1' H1D 120.0 . .
C23' N2' H2C 120.0 . .
C23' N2' H2D 120.0 . .
H2C N2' H2D 120.0 . .
C23' N3' H3C 120.0 . .
C23' N3' H3D 120.0 . .
H3C N3' H3D 120.0 . .
O5 S2 O4 112.42(16) . .
O5 S2 O6 111.07(16) . .
O4 S2 O6 112.13(16) . .
O5 S2 C12 106.16(16) . .
O4 S2 C12 108.58(17) . .
O6 S2 C12 106.07(16) . .
C17 C12 C13 121.2(3) . .
C17 C12 S2 116.4(3) . .
C13 C12 S2 122.4(3) . .
C14 C13 C12 117.0(3) . .
C14 C13 C18 119.6(3) . .
C12 C13 C18 123.4(3) . .
C15 C14 C13 121.4(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 118.9(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C16 C17 C12 120.7(4) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C19 C18 C13 124.2(3) . .
C19 C18 H18 117.9 . .
C13 C18 H18 117.9 . .
C18 C19 C20 127.0(4) . .
C18 C19 H19 116.5 . .
C20 C19 H19 116.5 . .
C21 C20 C22 117.1(3) . 3_576
C21 C20 C19 119.7(3) . .
C22 C20 C19 123.2(3) 3_576 .
C22 C21 C20 122.3(3) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C20 120.6(3) . 3_576
C21 C22 H22 119.7 . .
C20 C22 H22 119.7 3_576 .
N5 C24 N4 120.8(4) . .
N5 C24 N6 119.5(4) . .
N4 C24 N6 119.7(3) . .
C24 N4 H4A 120.0 . .
C24 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C24 N5 H5A 120.0 . .
C24 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C24 N6 H6A 120.0 . .
C24 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.459(3) .
S1 O2 1.468(3) .
S1 O3 1.472(3) .
S1 C1 1.787(4) .
C1 C6 1.393(5) .
C1 C2 1.414(5) .
C2 C3 1.402(5) .
C2 C7 1.475(5) .
C3 C4 1.388(6) .
C3 H3 0.9500 .
C4 C5 1.399(6) .
C4 H4 0.9500 .
C5 C6 1.374(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.343(6) .
C7 H7 0.9500 .
C8 C9 1.473(6) .
C8 H8 0.9500 .
C9 C11 1.400(5) 3_696
C9 C10 1.401(5) .
C10 C11 1.386(5) .
C10 H10 0.9500 .
C11 C9 1.400(5) 3_696
C11 H11 0.9500 .
C23 N1 1.326(6) .
C23 N2 1.337(6) .
C23 N3 1.341(6) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
S1' O1' 1.41(3) .
S1' O2' 1.57(3) .
S1' O3' 1.67(3) .
S1' C1' 1.79(2) .
C1' C2' 1.3900 .
C1' C6' 1.3900 .
C2' C3' 1.3900 .
C2' C7' 1.488(10) .
C3' C4' 1.3900 .
C3' H3' 0.9500 .
C4' C5' 1.3900 .
C4' H4' 0.9500 .
C5' C6' 1.3900 .
C5' H5' 0.9500 .
C6' H6' 0.9500 .
C7' C8' 1.360(10) .
C7' H7' 0.9500 .
C8' C9' 1.488(10) .
C8' H8' 0.9500 .
C9' C11' 1.389(9) 3_666
C9' C10' 1.394(9) .
C10' C11' 1.389(9) .
C10' H10' 0.9500 .
C11' C9' 1.389(9) 3_666
C11' H11' 0.9500 .
C23' N3' 1.30(8) .
C23' N2' 1.44(8) .
C23' N1' 1.47(6) .
N1' H1C 0.8800 .
N1' H1D 0.8800 .
N2' H2C 0.8800 .
N2' H2D 0.8800 .
N3' H3C 0.8800 .
N3' H3D 0.8800 .
S2 O5 1.448(3) .
S2 O4 1.452(3) .
S2 O6 1.465(3) .
S2 C12 1.781(4) .
C12 C17 1.391(5) .
C12 C13 1.409(5) .
C13 C14 1.396(5) .
C13 C18 1.482(5) .
C14 C15 1.394(5) .
C14 H14 0.9500 .
C15 C16 1.377(6) .
C15 H15 0.9500 .
C16 C17 1.387(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.346(5) .
C18 H18 0.9500 .
C19 C20 1.466(5) .
C19 H19 0.9500 .
C20 C21 1.392(5) .
C20 C22 1.398(5) 3_576
C21 C22 1.382(5) .
C21 H21 0.9500 .
C22 C20 1.398(5) 3_576
C22 H22 0.9500 .
C24 N5 1.312(5) .
C24 N4 1.323(5) .
C24 N6 1.333(5) .
N4 H4A 0.8800 .
N4 H4B 0.8800 .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
