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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/32/4513220.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_4513220
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            'C30 H32 N6 O6 S2'
_chemical_formula_weight         636.73
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.0780(16)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   21.1455(19)
_cell_length_b                   12.7188(12)
_cell_length_c                   17.8085(16)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.32
_cell_volume                     4624.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1204
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.716
_diffrn_reflns_theta_max         24.716
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0502
_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)+(0.0606P)²+0.3892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4510
_reflns_number_total             7870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00452_si_002.cif
_cod_data_source_block           14mdw6t
_cod_depositor_comments
'Adding full bibliography for 4513220--4513222.cif.'
_cod_database_code               4513220
_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   0.935
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 1.10536(4) 0.78483(7) 0.28780(5) 0.0209(2) Uani 1 1 d . .
S2 S 0.56924(4) 0.23051(7) 0.69543(5) 0.0236(2) Uani 1 1 d . .
O1 O 1.13673(11) 0.83247(17) 0.23205(12) 0.0232(6) Uani 1 1 d . .
O2 O 1.09926(11) 0.67086(17) 0.27735(13) 0.0229(6) Uani 1 1 d . .
O3 O 1.04297(11) 0.83473(17) 0.28623(12) 0.0228(6) Uani 1 1 d . .
O4 O 0.63409(11) 0.18224(18) 0.71408(13) 0.0256(6) Uani 1 1 d . .
O5 O 0.57248(11) 0.34556(17) 0.69868(13) 0.0263(6) Uani 1 1 d . .
O6 O 0.52922(12) 0.18833(18) 0.74412(13) 0.0278(6) Uani 1 1 d . .
C1 C 1.15875(17) 0.8099(3) 0.38124(19) 0.0223(8) Uani 1 1 d . .
C2 C 1.21653(17) 0.8634(3) 0.3837(2) 0.0268(9) Uani 1 1 d . .
H2 H 1.2269 0.8819 0.3366 0.032 Uiso 1 1 calc R U
C3 C 1.25925(19) 0.8901(3) 0.4546(2) 0.0318(9) Uani 1 1 d . .
H3 H 1.2987 0.9270 0.4563 0.038 Uiso 1 1 calc R U
C4 C 1.24369(19) 0.8625(3) 0.5225(2) 0.0356(10) Uani 1 1 d . .
H4 H 1.2723 0.8812 0.5712 0.043 Uiso 1 1 calc R U
C5 C 1.18679(19) 0.8077(3) 0.5201(2) 0.0332(10) Uani 1 1 d . .
H5 H 1.1777 0.7878 0.5676 0.040 Uiso 1 1 calc R U
C6 C 1.14223(17) 0.7805(3) 0.45030(19) 0.0237(8) Uani 1 1 d . .
C7 C 1.08202(17) 0.7230(3) 0.4498(2) 0.0257(8) Uani 1 1 d . .
H7 H 1.0625 0.6830 0.4047 0.031 Uiso 1 1 calc R U
C8 C 1.05219(18) 0.7220(3) 0.5074(2) 0.0272(9) Uani 1 1 d . .
H8 H 1.0714 0.7628 0.5523 0.033 Uiso 1 1 calc R U
C9 C 0.99264(18) 0.6637(3) 0.50752(19) 0.0241(8) Uani 1 1 d . .
C10 C 0.96177(18) 0.6753(3) 0.5671(2) 0.0269(9) Uani 1 1 d . .
H10 H 0.9808 0.7207 0.6093 0.032 Uiso 1 1 calc R U
C11 C 0.90449(18) 0.6234(3) 0.5672(2) 0.0267(9) Uani 1 1 d . .
H11 H 0.8851 0.6332 0.6092 0.032 Uiso 1 1 calc R U
C12 C 0.87488(17) 0.5568(3) 0.50606(19) 0.0244(8) Uani 1 1 d . .
C13 C 0.90635(19) 0.5431(3) 0.44695(19) 0.0280(9) Uani 1 1 d . .
H13 H 0.8877 0.4969 0.4051 0.034 Uiso 1 1 calc R U
C14 C 0.96345(19) 0.5946(3) 0.4479(2) 0.0281(9) Uani 1 1 d . .
H14 H 0.9837 0.5828 0.4068 0.034 Uiso 1 1 calc R U
C15 C 0.81219(18) 0.5013(3) 0.50154(19) 0.0252(9) Uani 1 1 d . .
C16 C 0.79359(18) 0.4721(3) 0.5694(2) 0.0271(9) Uani 1 1 d . .
H16 H 0.8212 0.4900 0.6189 0.033 Uiso 1 1 calc R U
C17 C 0.73660(18) 0.4186(3) 0.5651(2) 0.0277(9) Uani 1 1 d . .
H17 H 0.7260 0.3996 0.6119 0.033 Uiso 1 1 calc R U
C18 C 0.69343(18) 0.3911(3) 0.4941(2) 0.0263(9) Uani 1 1 d . .
C19 C 0.71143(19) 0.4213(3) 0.4271(2) 0.0345(10) Uani 1 1 d . .
H19 H 0.6834 0.4046 0.3776 0.041 Uiso 1 1 calc R U
C20 C 0.76891(19) 0.4750(3) 0.4311(2) 0.0325(10) Uani 1 1 d . .
H20 H 0.7792 0.4946 0.3842 0.039 Uiso 1 1 calc R U
C21 C 0.63296(18) 0.3325(3) 0.4872(2) 0.0316(9) Uani 1 1 d . .
H21 H 0.6048 0.3260 0.4363 0.038 Uiso 1 1 calc R U
C22 C 0.61279(17) 0.2872(3) 0.5441(2) 0.0278(9) Uani 1 1 d . .
H22 H 0.6394 0.2966 0.5956 0.033 Uiso 1 1 calc R U
C23 C 0.55330(18) 0.2241(3) 0.5346(2) 0.0262(8) Uani 1 1 d . .
C24 C 0.52928(17) 0.1935(3) 0.5984(2) 0.0245(8) Uani 1 1 d . .
C25 C 0.47273(18) 0.1339(3) 0.5879(2) 0.0297(9) Uani 1 1 d . .
H25 H 0.4575 0.1149 0.6317 0.036 Uiso 1 1 calc R U
C26 C 0.43812(19) 0.1016(3) 0.5142(2) 0.0374(10) Uani 1 1 d . .
H26 H 0.3994 0.0606 0.5070 0.045 Uiso 1 1 calc R U
C27 C 0.4615(2) 0.1307(3) 0.4517(2) 0.0389(10) Uani 1 1 d . .
H27 H 0.4384 0.1095 0.4008 0.047 Uiso 1 1 calc R U
C28 C 0.5174(2) 0.1897(3) 0.4616(2) 0.0373(10) Uani 1 1 d . .
H28 H 0.5321 0.2077 0.4172 0.045 Uiso 1 1 calc R U
S3 S 0.26370(4) 0.22240(7) 0.79479(5) 0.0230(2) Uani 1 1 d . .
O7 O 0.29825(11) 0.18096(18) 0.74019(13) 0.0263(6) Uani 1 1 d . .
O8 O 0.25896(11) 0.33717(17) 0.79011(13) 0.0239(6) Uani 1 1 d . .
O9 O 0.20005(11) 0.17279(18) 0.78493(13) 0.0256(6) Uani 1 1 d . .
C29 C 0.31257(17) 0.1900(3) 0.8893(2) 0.0242(8) Uani 1 1 d . .
C30 C 0.36847(18) 0.1306(3) 0.8935(2) 0.0288(9) Uani 1 1 d . .
H30 H 0.3797 0.1115 0.8470 0.035 Uiso 1 1 calc R U
C31 C 0.40781(19) 0.0992(3) 0.9643(2) 0.0347(10) Uani 1 1 d . .
H31 H 0.4458 0.0580 0.9668 0.042 Uiso 1 1 calc R U
C32 C 0.39170(19) 0.1279(3) 1.0315(2) 0.0368(10) Uani 1 1 d . .
H32 H 0.4187 0.1066 1.0805 0.044 Uiso 1 1 calc R U
C33 C 0.33641(19) 0.1876(3) 1.0278(2) 0.0332(10) Uani 1 1 d . .
H33 H 0.3263 0.2067 1.0750 0.040 Uiso 1 1 calc R U
C34 C 0.29478(17) 0.2211(3) 0.9576(2) 0.0256(8) Uani 1 1 d . .
C35 C 0.23683(17) 0.2859(3) 0.9558(2) 0.0264(9) Uani 1 1 d . .
H35 H 0.2163 0.3188 0.9077 0.032 Uiso 1 1 calc R U
C36 C 0.21025(18) 0.3030(3) 1.0146(2) 0.0275(9) Uani 1 1 d . .
H36 H 0.2315 0.2719 1.0632 0.033 Uiso 1 1 calc R U
C37 C 0.15169(18) 0.3648(3) 1.01171(19) 0.0249(9) Uani 1 1 d . .
C38 C 0.11911(19) 0.3566(3) 1.0707(2) 0.0299(9) Uani 1 1 d . .
H38 H 0.1375 0.3141 1.1149 0.036 Uiso 1 1 calc R U
C39 C 0.06131(19) 0.4084(3) 1.0662(2) 0.0289(9) Uani 1 1 d . .
H39 H 0.0407 0.4003 1.1073 0.035 Uiso 1 1 calc R U
C40 C 0.03171(17) 0.4724(3) 1.00342(19) 0.0232(8) Uani 1 1 d . .
C41 C 0.06611(19) 0.4833(3) 0.9464(2) 0.0285(9) Uani 1 1 d . .
H41 H 0.0489 0.5284 0.9035 0.034 Uiso 1 1 calc R U
C42 C 0.12334(19) 0.4314(3) 0.9502(2) 0.0304(9) Uani 1 1 d . .
H42 H 0.1444 0.4411 0.9097 0.037 Uiso 1 1 calc R U
N1 N 0.80934(14) 0.4537(2) 0.78554(16) 0.0282(7) Uani 1 1 d . .
H1A H 0.8462 0.4192 0.7905 0.034 Uiso 1 1 calc R U
H1B H 0.8096 0.5228 0.7876 0.034 Uiso 1 1 calc R U
N2 N 0.69813(14) 0.4541(2) 0.76947(16) 0.0278(7) Uani 1 1 d . .
H2A H 0.6985 0.5231 0.7727 0.033 Uiso 1 1 calc R U
H2B H 0.6610 0.4195 0.7625 0.033 Uiso 1 1 calc R U
N3 N 0.75250(14) 0.2983(2) 0.77188(16) 0.0260(7) Uani 1 1 d . .
H3A H 0.7891 0.2629 0.7768 0.031 Uiso 1 1 calc R U
H3B H 0.7151 0.2645 0.7649 0.031 Uiso 1 1 calc R U
C43 C 0.75370(17) 0.4019(3) 0.77508(18) 0.0212(8) Uani 1 1 d . .
N4 N 0.46540(14) 0.4613(2) 0.73767(16) 0.0283(7) Uani 1 1 d . .
H4A H 0.4995 0.4277 0.7299 0.034 Uiso 1 1 calc R U
H4B H 0.4661 0.5303 0.7417 0.034 Uiso 1 1 calc R U
N5 N 0.36158(14) 0.4591(2) 0.75519(15) 0.0278(7) Uani 1 1 d . .
H5A H 0.3267 0.4239 0.7590 0.033 Uiso 1 1 calc R U
H5B H 0.3624 0.5281 0.7592 0.033 Uiso 1 1 calc R U
N6 N 0.41157(14) 0.3048(2) 0.73750(16) 0.0286(7) Uani 1 1 d . .
H6A H 0.4455 0.2708 0.7297 0.034 Uiso 1 1 calc R U
H6B H 0.3766 0.2699 0.7414 0.034 Uiso 1 1 calc R U
C44 C 0.41302(18) 0.4080(3) 0.74340(19) 0.0222(8) Uani 1 1 d . .
N7 N 0.13305(14) 0.4404(2) 0.75491(15) 0.0239(7) Uani 1 1 d . .
H7A H 0.1334 0.5095 0.7530 0.029 Uiso 1 1 calc R U
H7B H 0.1698 0.4050 0.7611 0.029 Uiso 1 1 calc R U
N8 N 0.02175(14) 0.4431(2) 0.73914(15) 0.0250(7) Uani 1 1 d . .
H8A H 0.0222 0.5122 0.7372 0.030 Uiso 1 1 calc R U
H8B H -0.0154 0.4095 0.7349 0.030 Uiso 1 1 calc R U
N9 N 0.07665(14) 0.2850(2) 0.75118(16) 0.0265(7) Uani 1 1 d . .
H9A H 0.0396 0.2511 0.7468 0.032 Uiso 1 1 calc R U
H9B H 0.1135 0.2498 0.7574 0.032 Uiso 1 1 calc R U
C45 C 0.07702(18) 0.3895(3) 0.74847(19) 0.0224(8) Uani 1 1 d . .
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
O3 S1 O1 112.02(14) .
O3 S1 O2 112.30(14) .
O1 S1 O2 111.42(13) .
O3 S1 C1 106.89(15) .
O1 S1 C1 105.73(15) .
O2 S1 C1 108.07(15) .
O4 S2 O6 111.41(14) .
O4 S2 O5 112.31(14) .
O6 S2 O5 111.80(14) .
O4 S2 C24 106.89(15) .
O6 S2 C24 106.09(15) .
O5 S2 C24 107.95(15) .
C2 C1 C6 121.1(3) .
C2 C1 S1 117.1(3) .
C6 C1 S1 121.7(3) .
C1 C2 C3 120.4(3) .
C1 C2 H2 119.8 .
C3 C2 H2 119.8 .
C4 C3 C2 119.2(4) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C3 C4 C5 120.4(4) .
C3 C4 H4 119.8 .
C5 C4 H4 119.8 .
C4 C5 C6 122.3(4) .
C4 C5 H5 118.9 .
C6 C5 H5 118.9 .
C5 C6 C1 116.6(3) .
C5 C6 C7 120.9(3) .
C1 C6 C7 122.5(3) .
C8 C7 C6 125.6(3) .
C8 C7 H7 117.2 .
C6 C7 H7 117.2 .
C7 C8 C9 125.7(3) .
C7 C8 H8 117.1 .
C9 C8 H8 117.1 .
C10 C9 C14 116.5(3) .
C10 C9 C8 121.5(3) .
C14 C9 C8 122.0(3) .
C11 C10 C9 122.5(3) .
C11 C10 H10 118.8 .
C9 C10 H10 118.8 .
C10 C11 C12 120.4(3) .
C10 C11 H11 119.8 .
C12 C11 H11 119.8 .
C11 C12 C13 117.4(3) .
C11 C12 C15 123.0(3) .
C13 C12 C15 119.6(3) .
C14 C13 C12 121.5(3) .
C14 C13 H13 119.2 .
C12 C13 H13 119.2 .
C13 C14 C9 121.7(3) .
C13 C14 H14 119.2 .
C9 C14 H14 119.2 .
C20 C15 C16 116.4(3) .
C20 C15 C12 122.2(3) .
C16 C15 C12 121.4(3) .
C17 C16 C15 121.2(3) .
C17 C16 H16 119.4 .
C15 C16 H16 119.4 .
C16 C17 C18 122.3(3) .
C16 C17 H17 118.9 .
C18 C17 H17 118.9 .
C17 C18 C19 116.3(3) .
C17 C18 C21 123.9(3) .
C19 C18 C21 119.8(3) .
C20 C19 C18 121.6(4) .
C20 C19 H19 119.2 .
C18 C19 H19 119.2 .
C19 C20 C15 122.1(3) .
C19 C20 H20 119.0 .
C15 C20 H20 119.0 .
C22 C21 C18 127.3(4) .
C22 C21 H21 116.4 .
C18 C21 H21 116.4 .
C21 C22 C23 125.9(3) .
C21 C22 H22 117.1 .
C23 C22 H22 117.1 .
C28 C23 C24 116.1(3) .
C28 C23 C22 121.5(3) .
C24 C23 C22 122.3(3) .
C25 C24 C23 121.3(3) .
C25 C24 S2 116.8(3) .
C23 C24 S2 121.9(3) .
C24 C25 C26 120.9(4) .
C24 C25 H25 119.5 .
C26 C25 H25 119.5 .
C27 C26 C25 118.1(4) .
C27 C26 H26 120.9 .
C25 C26 H26 120.9 .
C28 C27 C26 121.3(4) .
C28 C27 H27 119.3 .
C26 C27 H27 119.3 .
C27 C28 C23 122.2(4) .
C27 C28 H28 118.9 .
C23 C28 H28 118.9 .
O9 S3 O7 111.76(14) .
O9 S3 O8 112.21(14) .
O7 S3 O8 111.17(14) .
O9 S3 C29 107.76(15) .
O7 S3 C29 106.19(15) .
O8 S3 C29 107.41(15) .
C30 C29 C34 121.2(3) .
C30 C29 S3 117.0(3) .
C34 C29 S3 121.9(3) .
C31 C30 C29 120.6(4) .
C31 C30 H30 119.7 .
C29 C30 H30 119.7 .
C32 C31 C30 119.5(4) .
C32 C31 H31 120.2 .
C30 C31 H31 120.2 .
C31 C32 C33 120.2(4) .
C31 C32 H32 119.9 .
C33 C32 H32 119.9 .
C32 C33 C34 122.6(4) .
C32 C33 H33 118.7 .
C34 C33 H33 118.7 .
C33 C34 C29 115.9(3) .
C33 C34 C35 121.3(3) .
C29 C34 C35 122.8(3) .
C36 C35 C34 126.5(3) .
C36 C35 H35 116.8 .
C34 C35 H35 116.8 .
C35 C36 C37 126.2(4) .
C35 C36 H36 116.9 .
C37 C36 H36 116.9 .
C42 C37 C38 116.1(3) .
C42 C37 C36 123.0(3) .
C38 C37 C36 120.8(3) .
C39 C38 C37 121.6(4) .
C39 C38 H38 119.2 .
C37 C38 H38 119.2 .
C38 C39 C40 122.4(3) .
C38 C39 H39 118.8 .
C40 C39 H39 118.8 .
C39 C40 C41 115.4(3) .
C39 C40 C40 123.2(4) 3_567
C41 C40 C40 121.4(4) 3_567
C42 C41 C40 122.5(3) .
C42 C41 H41 118.7 .
C40 C41 H41 118.7 .
C41 C42 C37 121.9(3) .
C41 C42 H42 119.0 .
C37 C42 H42 119.0 .
C43 N1 H1A 120.0 .
C43 N1 H1B 120.0 .
H1A N1 H1B 120.0 .
C43 N2 H2A 120.0 .
C43 N2 H2B 120.0 .
H2A N2 H2B 120.0 .
C43 N3 H3A 120.0 .
C43 N3 H3B 120.0 .
H3A N3 H3B 120.0 .
N1 C43 N3 120.8(3) .
N1 C43 N2 120.0(3) .
N3 C43 N2 119.2(3) .
C44 N4 H4A 120.0 .
C44 N4 H4B 120.0 .
H4A N4 H4B 120.0 .
C44 N5 H5A 120.0 .
C44 N5 H5B 120.0 .
H5A N5 H5B 120.0 .
C44 N6 H6A 120.0 .
C44 N6 H6B 120.0 .
H6A N6 H6B 120.0 .
N6 C44 N4 120.4(3) .
N6 C44 N5 119.8(3) .
N4 C44 N5 119.8(3) .
C45 N7 H7A 120.0 .
C45 N7 H7B 120.0 .
H7A N7 H7B 120.0 .
C45 N8 H8A 120.0 .
C45 N8 H8B 120.0 .
H8A N8 H8B 120.0 .
C45 N9 H9A 120.0 .
C45 N9 H9B 120.0 .
H9A N9 H9B 120.0 .
N8 C45 N7 119.9(3) .
N8 C45 N9 120.3(3) .
N7 C45 N9 119.8(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O3 1.458(2) .
S1 O1 1.461(2) .
S1 O2 1.463(2) .
S1 C1 1.780(3) .
S2 O4 1.460(2) .
S2 O6 1.462(2) .
S2 O5 1.465(2) .
S2 C24 1.778(4) .
C1 C2 1.389(5) .
C1 C6 1.413(5) .
C2 C3 1.390(5) .
C2 H2 0.9500 .
C3 C4 1.379(5) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.394(5) .
C5 H5 0.9500 .
C6 C7 1.467(5) .
C7 C8 1.337(5) .
C7 H7 0.9500 .
C8 C9 1.462(5) .
C8 H8 0.9500 .
C9 C10 1.390(5) .
C9 C14 1.393(5) .
C10 C11 1.380(5) .
C10 H10 0.9500 .
C11 C12 1.393(5) .
C11 H11 0.9500 .
C12 C13 1.395(5) .
C12 C15 1.486(5) .
C13 C14 1.370(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.387(5) .
C15 C16 1.414(5) .
C16 C17 1.369(5) .
C16 H16 0.9500 .
C17 C18 1.397(5) .
C17 H17 0.9500 .
C18 C19 1.398(5) .
C18 C21 1.457(5) .
C19 C20 1.379(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.330(5) .
C21 H21 0.9500 .
C22 C23 1.464(5) .
C22 H22 0.9500 .
C23 C28 1.395(5) .
C23 C24 1.414(5) .
C24 C25 1.387(5) .
C25 C26 1.388(5) .
C25 H25 0.9500 .
C26 C27 1.382(5) .
C26 H26 0.9500 .
C27 C28 1.371(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
S3 O9 1.455(2) .
S3 O7 1.458(2) .
S3 O8 1.464(2) .
S3 C29 1.779(4) .
C29 C30 1.388(5) .
C29 C34 1.419(5) .
C30 C31 1.378(5) .
C30 H30 0.9500 .
C31 C32 1.375(5) .
C31 H31 0.9500 .
C32 C33 1.382(5) .
C32 H32 0.9500 .
C33 C34 1.395(5) .
C33 H33 0.9500 .
C34 C35 1.470(5) .
C35 C36 1.330(5) .
C35 H35 0.9500 .
C36 C37 1.456(5) .
C36 H36 0.9500 .
C37 C42 1.392(5) .
C37 C38 1.403(5) .
C38 C39 1.372(5) .
C38 H38 0.9500 .
C39 C40 1.393(5) .
C39 H39 0.9500 .
C40 C41 1.401(5) .
C40 C40 1.490(7) 3_567
C41 C42 1.364(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N1 C43 1.319(4) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 C43 1.330(4) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 C43 1.319(4) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 C44 1.325(4) .
N4 H4A 0.8800 .
N4 H4B 0.8800 .
N5 C44 1.330(4) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 C44 1.316(4) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N7 C45 1.329(4) .
N7 H7A 0.8800 .
N7 H7B 0.8800 .
N8 C45 1.325(4) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 C45 1.330(4) .
N9 H9A 0.8800 .
N9 H9B 0.8800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139148065
