#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/96/4509650.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509650
loop_
_publ_author_name
'Soegiarto, Airon C.'
'Ward, Michael D.'
_publ_section_title
;
 Directed Organization of Dye Aggregates in Hydrogen-Bonded Host
 Frameworks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3803
_journal_paper_doi               10.1021/cg900578u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C44 H56 N8 O10 S2'
_chemical_formula_weight         921.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6611(4)
_cell_length_b                   31.3689(16)
_cell_length_c                   9.9610(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.43
_cell_volume                     2387.6(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37965
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                3985
_reflns_number_total             5100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900578usup4.cif
_cod_data_source_block           Ward_Soegiarto_compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509650
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2728(2) 0.22567(6) 0.7826(2) 0.0483(4) Uani 1 1 d . . .
N1 N 0.4244(2) 0.23958(6) 0.83764(18) 0.0599(5) Uani 1 1 d . . .
H1A H 0.4281 0.2542 0.9131 0.072 Uiso 1 1 calc R . .
H1B H 0.5217 0.2342 0.7988 0.072 Uiso 1 1 calc R . .
N2 N 0.1277(2) 0.23383(6) 0.84095(19) 0.0647(5) Uani 1 1 d . . .
H2A H 0.1317 0.2485 0.9164 0.078 Uiso 1 1 calc R . .
H2B H 0.0266 0.2246 0.8045 0.078 Uiso 1 1 calc R . .
N3 N 0.2676(2) 0.20299(5) 0.66964(18) 0.0569(4) Uani 1 1 d . . .
H3A H 0.1670 0.1934 0.6337 0.068 Uiso 1 1 calc R . .
H3B H 0.3649 0.1976 0.6308 0.068 Uiso 1 1 calc R . .
C2 C 0.6998(2) 0.13723(6) 0.60727(17) 0.0416(4) Uani 1 1 d . . .
C3 C 0.6664(2) 0.11242(6) 0.71734(19) 0.0499(4) Uani 1 1 d . . .
H3 H 0.6776 0.1242 0.8054 0.060 Uiso 1 1 calc R . .
C4 C 0.6167(3) 0.07049(6) 0.69846(19) 0.0512(4) Uani 1 1 d . . .
H4 H 0.5976 0.0533 0.7745 0.061 Uiso 1 1 calc R . .
C5 C 0.5941(2) 0.05304(6) 0.57091(19) 0.0478(4) Uani 1 1 d . . .
C6 C 0.6321(3) 0.07824(7) 0.4611(2) 0.0574(5) Uani 1 1 d . . .
H6 H 0.6213 0.0665 0.3729 0.069 Uiso 1 1 calc R . .
C7 C 0.6848(3) 0.11983(7) 0.47932(19) 0.0538(5) Uani 1 1 d . . .
H7 H 0.7110 0.1366 0.4041 0.065 Uiso 1 1 calc R . .
C8 C 0.5295(3) 0.00899(6) 0.55720(19) 0.0531(5) Uani 1 1 d . . .
H8 H 0.5301 -0.0078 0.6366 0.064 Uiso 1 1 calc R . .
S1 S 0.75425(6) 0.191326(15) 0.62811(5) 0.04632(14) Uani 1 1 d . . .
O1 O 0.90963(15) 0.19896(4) 0.55519(13) 0.0506(3) Uani 1 1 d . . .
O2 O 0.78162(19) 0.19933(5) 0.77101(14) 0.0611(4) Uani 1 1 d . . .
O3 O 0.60382(17) 0.21504(4) 0.56868(15) 0.0604(4) Uani 1 1 d . . .
C9 C 0.6603(3) -0.04100(7) -0.0393(2) 0.0539(5) Uani 1 1 d . . .
C10 C 0.7139(3) -0.06862(7) 0.0710(2) 0.0588(5) Uani 1 1 d . . .
H10 H 0.6783 -0.0976 0.0666 0.071 Uiso 1 1 calc R . .
C11 C 0.8126(3) -0.05523(7) 0.1808(2) 0.0564(5) Uani 1 1 d . . .
C12 C 0.8711(2) -0.01192(7) 0.18681(18) 0.0505(5) Uani 1 1 d . . .
C13 C 0.8182(2) 0.01541(6) 0.08064(17) 0.0477(4) Uani 1 1 d . . .
C14 C 0.8620(3) 0.05771(7) 0.07807(18) 0.0535(5) Uani 1 1 d . . .
H14 H 0.8209 0.0748 0.0037 0.064 Uiso 1 1 calc R . .
C15 C 0.9798(3) 0.00667(7) 0.29061(19) 0.0579(5) Uani 1 1 d . . .
H15 H 1.0215 -0.0106 0.3644 0.069 Uiso 1 1 calc R . .
C16 C 1.0277(3) 0.04846(8) 0.2894(2) 0.0616(5) Uani 1 1 d . . .
H16 H 1.1036 0.0593 0.3609 0.074 Uiso 1 1 calc R . .
C17 C 0.9667(3) 0.07607(7) 0.1837(2) 0.0585(5) Uani 1 1 d . A .
C18 C 0.8576(3) -0.08499(8) 0.2971(3) 0.0779(7) Uani 1 1 d . . .
H18A H 0.8121 -0.1135 0.2749 0.117 Uiso 1 1 calc R . .
H18B H 0.8050 -0.0744 0.3775 0.117 Uiso 1 1 calc R . .
H18C H 0.9850 -0.0864 0.3145 0.117 Uiso 1 1 calc R . .
C19 C 1.0964(5) 0.14075(11) 0.2988(3) 0.0843(10) Uani 0.841(5) 1 d PDU A -1
H19A H 1.0928 0.1228 0.3804 0.101 Uiso 0.841(5) 1 calc PR A -1
H19B H 1.0351 0.1679 0.3150 0.101 Uiso 0.841(5) 1 calc PR A -1
C20 C 1.2821(6) 0.14964(17) 0.2718(5) 0.1248(16) Uani 0.841(5) 1 d PU A -1
H20A H 1.3446 0.1226 0.2629 0.187 Uiso 0.841(5) 1 calc PR A -1
H20B H 1.3382 0.1661 0.3465 0.187 Uiso 0.841(5) 1 calc PR A -1
H20C H 1.2852 0.1660 0.1881 0.187 Uiso 0.841(5) 1 calc PR A -1
C19' C 1.199(2) 0.1257(8) 0.255(2) 0.094(2) Uani 0.159(5) 1 d PDU A -2
H19C H 1.2471 0.0978 0.2860 0.112 Uiso 0.159(5) 1 calc PR A -2
H19D H 1.2767 0.1372 0.1887 0.112 Uiso 0.159(5) 1 calc PR A -2
C20' C 1.202(3) 0.1532(8) 0.365(2) 0.106(3) Uani 0.159(5) 1 d PU A -2
H20D H 1.0996 0.1478 0.4157 0.159 Uiso 0.159(5) 1 calc PR A -2
H20E H 1.1990 0.1827 0.3324 0.159 Uiso 0.159(5) 1 calc PR A -2
H20F H 1.3089 0.1485 0.4226 0.159 Uiso 0.159(5) 1 calc PR A -2
C21 C 0.9344(4) 0.14715(8) 0.0785(2) 0.0781(7) Uani 1 1 d . A .
H21A H 0.9363 0.1326 -0.0096 0.094 Uiso 1 1 calc R . .
H21B H 1.0090 0.1729 0.0756 0.094 Uiso 1 1 calc R . .
C22 C 0.7489(4) 0.16082(9) 0.0987(3) 0.0869(8) Uani 1 1 d . . .
H22A H 0.6741 0.1356 0.1022 0.130 Uiso 1 1 calc R . .
H22B H 0.7057 0.1791 0.0238 0.130 Uiso 1 1 calc R . .
H22C H 0.7467 0.1767 0.1834 0.130 Uiso 1 1 calc R . .
N4 N 1.0087(3) 0.11867(7) 0.18338(19) 0.0793(6) Uani 1 1 d D . .
O4 O 0.71422(17) 0.00087(4) -0.02869(12) 0.0521(3) Uani 1 1 d . . .
O5 O 0.5708(2) -0.05049(5) -0.14014(15) 0.0656(4) 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_1
N2 C1 N1 119.82(18) .
N2 C1 N3 120.20(17) .
N1 C1 N3 119.98(17) .
C1 N1 H1A 120.0 .
C1 N1 H1B 120.0 .
H1A N1 H1B 120.0 .
C1 N2 H2A 120.0 .
C1 N2 H2B 120.0 .
H2A N2 H2B 120.0 .
C1 N3 H3A 120.0 .
C1 N3 H3B 120.0 .
H3A N3 H3B 120.0 .
C3 C2 C7 120.02(17) .
C3 C2 S1 120.39(14) .
C7 C2 S1 119.56(14) .
C4 C3 C2 119.58(18) .
C4 C3 H3 120.2 .
C2 C3 H3 120.2 .
C3 C4 C5 121.21(17) .
C3 C4 H4 119.4 .
C5 C4 H4 119.4 .
C4 C5 C6 118.45(18) .
C4 C5 C8 118.43(17) .
C6 C5 C8 123.11(18) .
C7 C6 C5 120.61(18) .
C7 C6 H6 119.7 .
C5 C6 H6 119.7 .
C6 C7 C2 120.04(17) .
C6 C7 H7 120.0 .
C2 C7 H7 120.0 .
C8 C8 C5 124.9(2) 3_656
C8 C8 H8 117.5 3_656
C5 C8 H8 117.5 .
O2 S1 O1 113.34(8) .
O2 S1 O3 111.39(9) .
O1 S1 O3 111.29(8) .
O2 S1 C2 107.49(8) .
O1 S1 C2 107.17(8) .
O3 S1 C2 105.69(8) .
O5 C9 O4 116.48(19) .
O5 C9 C10 126.8(2) .
O4 C9 C10 116.68(18) .
C11 C10 C9 123.0(2) .
C11 C10 H10 118.5 .
C9 C10 H10 118.5 .
C10 C11 C12 118.98(18) .
C10 C11 C18 120.9(2) .
C12 C11 C18 120.1(2) .
C13 C12 C15 115.20(19) .
C13 C12 C11 118.53(18) .
C15 C12 C11 126.27(18) .
C14 C13 O4 115.72(16) .
C14 C13 C12 123.36(18) .
O4 C13 C12 120.91(18) .
C13 C14 C17 120.84(18) .
C13 C14 H14 119.6 .
C17 C14 H14 119.6 .
C16 C15 C12 122.55(19) .
C16 C15 H15 118.7 .
C12 C15 H15 118.7 .
C15 C16 C17 121.4(2) .
C15 C16 H16 119.3 .
C17 C16 H16 119.3 .
N4 C17 C14 121.34(19) .
N4 C17 C16 122.1(2) .
C14 C17 C16 116.6(2) .
C11 C18 H18A 109.5 .
C11 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C11 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N4 C19 C20 109.6(3) .
N4 C19 H19A 109.7 .
C20 C19 H19A 109.7 .
N4 C19 H19B 109.7 .
C20 C19 H19B 109.7 .
H19A C19 H19B 108.2 .
C20' C19' N4 113.6(17) .
C20' C19' H19C 108.9 .
N4 C19' H19C 108.9 .
C20' C19' H19D 108.9 .
N4 C19' H19D 108.9 .
H19C C19' H19D 107.7 .
C19' C20' H20D 109.5 .
C19' C20' H20E 109.5 .
H20D C20' H20E 109.5 .
C19' C20' H20F 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
N4 C21 C22 113.6(2) .
N4 C21 H21A 108.8 .
C22 C21 H21A 108.8 .
N4 C21 H21B 108.8 .
C22 C21 H21B 108.8 .
H21A C21 H21B 107.7 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C17 N4 C21 121.16(19) .
C17 N4 C19 123.6(2) .
C21 N4 C19 114.0(2) .
C17 N4 C19' 109.9(9) .
C21 N4 C19' 122.3(9) .
C19 N4 C19' 39.5(8) .
C9 O4 C13 121.87(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.317(2) .
C1 N1 1.322(2) .
C1 N3 1.329(2) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
C2 C3 1.383(2) .
C2 C7 1.384(3) .
C2 S1 1.7562(18) .
C3 C4 1.378(3) .
C3 H3 0.9500 .
C4 C5 1.383(3) .
C4 H4 0.9500 .
C5 C6 1.397(3) .
C5 C8 1.471(3) .
C6 C7 1.374(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C8 1.321(4) 3_656
C8 H8 0.9500 .
S1 O2 1.4458(14) .
S1 O1 1.4582(12) .
S1 O3 1.4607(14) .
C9 O5 1.212(2) .
C9 O4 1.379(2) .
C9 C10 1.436(3) .
C10 C11 1.351(3) .
C10 H10 0.9500 .
C11 C12 1.431(3) .
C11 C18 1.508(3) .
C12 C13 1.398(3) .
C12 C15 1.407(3) .
C13 C14 1.369(3) .
C13 O4 1.380(2) .
C14 C17 1.400(3) .
C14 H14 0.9500 .
C15 C16 1.362(3) .
C15 H15 0.9500 .
C16 C17 1.416(3) .
C16 H16 0.9500 .
C17 N4 1.375(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N4 1.464(3) .
C19 C20 1.493(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19' C20' 1.39(3) .
C19' N4 1.594(15) .
C19' H19C 0.9900 .
C19' H19D 0.9900 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21 N4 1.459(3) .
C21 C22 1.512(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
N1 H1A O1 0.88 2.05 2.909(2) 164.6 4_566
N1 H1B O2 0.88 2.31 3.128(2) 155.5 .
N2 H2A O3 0.88 1.92 2.795(2) 170.1 4_566
N2 H2B O2 0.88 2.04 2.901(2) 164.9 1_455
N3 H3A O1 0.88 2.08 2.896(2) 154.9 1_455
N3 H3B O3 0.88 2.05 2.857(2) 152.2 .
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_4
C7 C2 C3 C4 -0.6(3) .
S1 C2 C3 C4 177.29(14) .
C2 C3 C4 C5 -2.1(3) .
C3 C4 C5 C6 3.4(3) .
C3 C4 C5 C8 -175.90(18) .
C4 C5 C6 C7 -2.2(3) .
C8 C5 C6 C7 177.12(19) .
C5 C6 C7 C2 -0.4(3) .
C3 C2 C7 C6 1.8(3) .
S1 C2 C7 C6 -176.08(16) .
C4 C5 C8 C8 166.5(2) 3_656
C6 C5 C8 C8 -12.8(4) 3_656
C3 C2 S1 O2 8.99(17) .
C7 C2 S1 O2 -173.15(15) .
C3 C2 S1 O1 131.14(15) .
C7 C2 S1 O1 -51.00(16) .
C3 C2 S1 O3 -110.07(15) .
C7 C2 S1 O3 67.79(16) .
O5 C9 C10 C11 -179.2(2) .
O4 C9 C10 C11 -0.2(3) .
C9 C10 C11 C12 -1.8(3) .
C9 C10 C11 C18 176.8(2) .
C10 C11 C12 C13 2.4(3) .
C18 C11 C12 C13 -176.26(18) .
C10 C11 C12 C15 -177.31(18) .
C18 C11 C12 C15 4.1(3) .
C15 C12 C13 C14 -2.4(3) .
C11 C12 C13 C14 177.95(17) .
C15 C12 C13 O4 178.66(16) .
C11 C12 C13 O4 -1.0(3) .
O4 C13 C14 C17 179.87(17) .
C12 C13 C14 C17 0.8(3) .
C13 C12 C15 C16 1.2(3) .
C11 C12 C15 C16 -179.14(19) .
C12 C15 C16 C17 1.5(3) .
C13 C14 C17 N4 -178.7(2) .
C13 C14 C17 C16 1.8(3) .
C15 C16 C17 N4 177.6(2) .
C15 C16 C17 C14 -3.0(3) .
C14 C17 N4 C21 5.1(4) .
C16 C17 N4 C21 -175.6(2) .
C14 C17 N4 C19 171.1(2) .
C16 C17 N4 C19 -9.5(4) .
C14 C17 N4 C19' -147.0(9) .
C16 C17 N4 C19' 32.4(9) .
C22 C21 N4 C17 78.6(3) .
C22 C21 N4 C19 -88.7(3) .
C22 C21 N4 C19' -132.8(10) .
C20 C19 N4 C17 106.5(4) .
C20 C19 N4 C21 -86.5(4) .
C20 C19 N4 C19' 25.8(14) .
C20' C19' N4 C17 -122.0(18) .
C20' C19' N4 C21 86(2) .
C20' C19' N4 C19 -3.0(13) .
O5 C9 O4 C13 -179.28(16) .
C10 C9 O4 C13 1.6(2) .
C14 C13 O4 C9 179.96(16) .
C12 C13 O4 C9 -1.0(2) .
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1 PubChem 139146987
