#------------------------------------------------------------------------------
#$Date: 2025-05-14 04:56:35 +0300 (Wed, 14 May 2025) $
#$Revision: 299647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/34/2023496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2023496
loop_
_publ_author_name
'Santhakumaria, R.'
'Ramamurthi, K.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
'Sagadevane, Suresh'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Bis(μ-thiosemicarbazide-κ3 N 1,S:S;κ3 S:N
 1,S)bis[(dimethylformamide-\kO)(thiosemicarbazide-κ2 N 1,S)cadmium(II)]
 tetrakis(2,4,6-trinitrophenolate): synthesis, crystal structure and
 Hirshfeld surface analysis
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025003974
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Cd2 (C3 H7 N1 O1)2 (C1 H5 N3 S)4] (C6 H2 N3 O7)4'
_chemical_formula_moiety         'C10 H34 Cd2 N14 O2 S4 4+, 4(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C34 H42 Cd2 N26 O30 S4'
_chemical_formula_weight         1647.97
_chemical_name_systematic
'Bis(μ-thiosemicarbazide-κ³N¹,S:S;κ³S:N¹,S)bis[(dimethylformamide-κO)(thiosemicarbazide-κ²N¹,S)cadmium(II)] tetrakis(2,4,6-trinitrophenolate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                92.782(4)
_cell_angle_beta                 109.796(4)
_cell_angle_gamma                104.077(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5367(4)
_cell_length_b                   10.9088(5)
_cell_length_c                   14.1593(7)
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      4.20
_cell_volume                     1469.98(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2019/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10301
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.381
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.135
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                5028
_reflns_number_total             5601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8138.cif
_cod_data_source_block           I
_cod_original_cell_volume        1469.98(12)
_cod_database_code               2023496
_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   0.106
_shelx_estimated_absorpt_t_max   0.236
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.49782(2) 0.92980(2) 0.37745(2) 0.02499(9) Uani d 1 . .
S S2 0.45606(8) 0.81886(7) 0.52909(6) 0.02237(16) Uani d 1 . .
S S1 0.57145(10) 1.00687(8) 0.23246(7) 0.03156(19) Uani d 1 . .
O O1 0.2648(3) 0.9168(2) 0.31788(19) 0.0308(5) Uani d 1 . .
O O2 -0.0937(3) 0.7022(2) 0.6663(2) 0.0303(5) Uani d 1 . .
O O3 -0.2412(3) 0.4763(3) 0.6984(3) 0.0508(8) Uani d 1 . .
O O4 -0.0935(4) 0.3885(3) 0.7959(3) 0.0495(8) Uani d 1 . .
O O5 0.2133(3) 0.2920(3) 0.6310(2) 0.0401(6) Uani d 1 . .
O O6 0.3335(3) 0.4463(3) 0.5799(3) 0.0427(7) Uani d 1 . .
O O7 0.1430(3) 0.7964(2) 0.4898(2) 0.0334(6) Uani d 1 . .
O O8 0.0435(4) 0.8716(3) 0.5807(3) 0.0474(8) Uani d 1 . .
O O9 0.6470(5) 0.6190(3) 0.1049(4) 0.0795(15) Uani d 1 . .
O O10 0.4996(3) 0.4696(3) 0.1922(3) 0.0463(7) Uani d 1 . .
O O11A 0.5513(4) 0.2969(3) 0.2271(3) 0.0455(9) Uani d 0.85 A 1
O O11B 0.4768(19) 0.262(2) 0.1674(14) 0.0455(9) Uani d 0.15 A 2
O O12 0.7272(4) 0.0845(3) 0.0154(3) 0.0470(7) Uani d 1 . .
O O13 0.8366(5) 0.1917(3) -0.0681(3) 0.0688(12) Uani d 1 . .
O O14 0.8799(5) 0.6291(3) -0.0750(4) 0.0791(15) Uani d 1 . .
O O15 0.7789(5) 0.7313(3) -0.0066(4) 0.0820(16) Uani d 1 . .
N N1 0.6282(3) 0.8649(3) 0.1059(2) 0.0290(6) Uani d 1 . .
H H1AN 0.658(4) 0.937(4) 0.087(3) 0.026(10) Uiso d 1 . .
H H1BN 0.639(5) 0.801(4) 0.083(4) 0.034(12) Uiso d 1 . .
N N2 0.5270(3) 0.7499(3) 0.2023(2) 0.0271(6) Uani d 1 . .
H H2N 0.539(4) 0.673(4) 0.178(3) 0.032(11) Uiso d 1 . .
N N3 0.4735(4) 0.7328(3) 0.2812(2) 0.0315(6) Uani d 1 . .
H H3AN 0.520(6) 0.695(5) 0.330(4) 0.053(15) Uiso d 1 . .
H H3BN 0.375(6) 0.693(5) 0.253(5) 0.067(17) Uiso d 1 . .
N N4 0.6257(4) 0.6970(3) 0.6412(3) 0.0371(8) Uani d 1 . .
H H4AN 0.567(5) 0.671(4) 0.663(3) 0.028(11) Uiso d 1 . .
H H4BN 0.694(5) 0.673(4) 0.661(4) 0.041(13) Uiso d 1 . .
N N5 0.7261(3) 0.8318(3) 0.5551(2) 0.0222(5) Uani d 1 . .
H H5N 0.809(5) 0.805(4) 0.585(4) 0.037(12) Uiso d 1 . .
N N6 0.7277(3) 0.9252(3) 0.4900(2) 0.0266(6) Uani d 1 . .
H H6AN 0.762(4) 0.998(4) 0.526(3) 0.023(10) Uiso d 1 . .
H H6BN 0.787(6) 0.912(5) 0.456(4) 0.057(15) Uiso d 1 . .
N N7 0.0868(3) 0.9859(3) 0.2160(2) 0.0331(7) Uani d 1 . .
N N10 -0.1256(4) 0.4557(3) 0.7304(3) 0.0328(7) Uani d 1 . .
N N11 0.2397(3) 0.4025(3) 0.6116(2) 0.0288(6) Uani d 1 . .
N N12 0.0900(3) 0.7869(3) 0.5553(2) 0.0261(6) Uani d 1 . .
N N13 0.5526(3) 0.3869(3) 0.1780(2) 0.0335(7) Uani d 1 . .
N N14 0.7719(4) 0.1851(3) -0.0113(2) 0.0335(7) Uani d 1 . .
N N15 0.8085(4) 0.6347(3) -0.0242(3) 0.0396(8) Uani d 1 . .
C C2 0.6139(3) 0.7811(3) 0.5782(2) 0.0230(6) Uani d 1 . .
C C1 0.5757(3) 0.8647(3) 0.1789(2) 0.0231(6) Uani d 1 . .
C C3 0.2170(4) 0.9789(3) 0.2489(3) 0.0299(7) Uani d 1 . .
H H3 0.278573 1.023812 0.218513 0.036 Uiso calc 1 . .
C C4 0.0378(6) 1.0605(5) 0.1359(3) 0.0553(13) Uani d 1 . .
H H4C -0.002629 1.122138 0.159607 0.083 Uiso calc 1 . .
H H4B -0.033805 1.003453 0.076192 0.083 Uiso calc 1 . .
H H4A 0.116864 1.106238 0.118002 0.083 Uiso calc 1 . .
C C5 -0.0162(4) 0.9147(4) 0.2543(3) 0.0438(10) Uani d 1 . .
H H5C -0.072361 0.969362 0.265949 0.066 Uiso calc 1 . .
H H5B 0.031938 0.886843 0.318241 0.066 Uiso calc 1 . .
H H5A -0.077833 0.839869 0.204584 0.066 Uiso calc 1 . .
C C6 -0.0197(3) 0.6351(3) 0.6521(2) 0.0213(6) Uani d 1 . .
C C7 -0.0230(3) 0.5117(3) 0.6852(2) 0.0231(6) Uani d 1 . .
C C8 0.0616(4) 0.4384(3) 0.6752(2) 0.0237(6) Uani d 1 . .
H H8 0.056381 0.359107 0.700753 0.028 Uiso calc 1 . .
C C9 0.1550(3) 0.4822(3) 0.6270(2) 0.0237(6) Uani d 1 . .
C C10 0.1650(3) 0.5977(3) 0.5895(2) 0.0229(6) Uani d 1 . .
H H10 0.229084 0.625979 0.556155 0.027 Uiso calc 1 . .
C C11 0.0801(3) 0.6710(3) 0.6016(2) 0.0221(6) Uani d 1 . .
C C12 0.6766(4) 0.5218(3) 0.0800(3) 0.0334(8) Uani d 1 . .
C C13 0.6341(4) 0.3998(3) 0.1128(2) 0.0265(7) Uani d 1 . .
C C14 0.6667(4) 0.2920(3) 0.0858(2) 0.0266(7) Uani d 1 . .
H H14 0.636851 0.214241 0.109585 0.032 Uiso calc 1 . .
C C15 0.7442(4) 0.2991(3) 0.0231(2) 0.0267(7) Uani d 1 . .
C C16 0.7908(4) 0.4120(3) -0.0109(3) 0.0296(7) Uani d 1 . .
H H16 0.844751 0.415206 -0.052997 0.035 Uiso calc 1 . .
C C17 0.7584(4) 0.5193(3) 0.0167(3) 0.0291(7) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 N3 . . 95.40(11) ?
O1 Cd1 N6 . . 160.89(9) ?
N3 Cd1 N6 . . 90.03(12) ?
O1 Cd1 S1 . . 102.28(7) ?
N3 Cd1 S1 . . 77.96(7) ?
N6 Cd1 S1 . . 96.77(7) ?
O1 Cd1 S2 . . 86.86(6) ?
N3 Cd1 S2 . . 93.55(7) ?
N6 Cd1 S2 . . 74.50(7) ?
S1 Cd1 S2 . . 167.97(3) ?
O1 Cd1 S2 . 2_676 87.19(7) ?
N3 Cd1 S2 . 2_676 171.43(7) ?
N6 Cd1 S2 . 2_676 90.14(8) ?
S1 Cd1 S2 . 2_676 93.51(3) ?
S2 Cd1 S2 . 2_676 94.75(2) ?
C2 S2 Cd1 . . 98.61(11) ?
C2 S2 Cd1 . 2_676 106.39(11) ?
Cd1 S2 Cd1 . 2_676 85.25(2) ?
C1 S1 Cd1 . . 98.99(11) ?
C3 O1 Cd1 . . 119.9(2) ?
C1 N1 H1AN . . 118(3) ?
C1 N1 H1BN . . 121(3) ?
H1AN N1 H1BN . . 120(4) ?
C1 N2 N3 . . 123.0(3) ?
C1 N2 H2N . . 125(3) ?
N3 N2 H2N . . 111(3) ?
N2 N3 Cd1 . . 113.3(2) ?
N2 N3 H3AN . . 114(3) ?
Cd1 N3 H3AN . . 101(3) ?
N2 N3 H3BN . . 110(4) ?
Cd1 N3 H3BN . . 105(3) ?
H3AN N3 H3BN . . 113(5) ?
C2 N4 H4AN . . 121(3) ?
C2 N4 H4BN . . 122(4) ?
H4AN N4 H4BN . . 117(5) ?
C2 N5 N6 . . 122.3(3) ?
C2 N5 H5N . . 119(3) ?
N6 N5 H5N . . 119(3) ?
N5 N6 Cd1 . . 114.5(2) ?
N5 N6 H6AN . . 108(3) ?
Cd1 N6 H6AN . . 104(3) ?
N5 N6 H6BN . . 106(3) ?
Cd1 N6 H6BN . . 114(3) ?
H6AN N6 H6BN . . 110(4) ?
C3 N7 C5 . . 121.6(3) ?
C3 N7 C4 . . 121.4(4) ?
C5 N7 C4 . . 117.0(4) ?
O4 N10 O3 . . 123.5(3) ?
O4 N10 C7 . . 118.5(3) ?
O3 N10 C7 . . 118.0(3) ?
O6 N11 O5 . . 122.8(3) ?
O6 N11 C9 . . 119.2(3) ?
O5 N11 C9 . . 117.9(3) ?
O7 N12 O8 . . 121.9(3) ?
O7 N12 C11 . . 118.1(3) ?
O8 N12 C11 . . 119.9(3) ?
O10 N13 O11A . . 120.5(3) ?
O10 N13 O11B . . 117.9(8) ?
O10 N13 C13 . . 120.9(3) ?
O11A N13 C13 . . 118.2(3) ?
O11B N13 C13 . . 110.4(9) ?
O13 N14 O12 . . 121.7(3) ?
O13 N14 C15 . . 119.0(3) ?
O12 N14 C15 . . 119.3(3) ?
O15 N15 O14 . . 122.1(3) ?
O15 N15 C17 . . 120.0(3) ?
O14 N15 C17 . . 117.9(3) ?
N4 C2 N5 . . 116.9(3) ?
N4 C2 S2 . . 119.1(3) ?
N5 C2 S2 . . 124.0(2) ?
N1 C1 N2 . . 115.6(3) ?
N1 C1 S1 . . 118.8(3) ?
N2 C1 S1 . . 125.6(3) ?
O1 C3 N7 . . 124.1(3) ?
O1 C3 H3 . . 118.0 ?
N7 C3 H3 . . 118.0 ?
N7 C4 H4C . . 109.5 ?
N7 C4 H4B . . 109.5 ?
H4C C4 H4B . . 109.5 ?
N7 C4 H4A . . 109.5 ?
H4C C4 H4A . . 109.5 ?
H4B C4 H4A . . 109.5 ?
N7 C5 H5C . . 109.5 ?
N7 C5 H5B . . 109.5 ?
H5C C5 H5B . . 109.5 ?
N7 C5 H5A . . 109.5 ?
H5C C5 H5A . . 109.5 ?
H5B C5 H5A . . 109.5 ?
O2 C6 C7 . . 123.4(3) ?
O2 C6 C11 . . 124.6(3) ?
C7 C6 C11 . . 111.9(3) ?
C8 C7 C6 . . 124.9(3) ?
C8 C7 N10 . . 115.6(3) ?
C6 C7 N10 . . 119.4(3) ?
C7 C8 C9 . . 118.6(3) ?
C7 C8 H8 . . 120.7 ?
C9 C8 H8 . . 120.7 ?
C10 C9 C8 . . 121.7(3) ?
C10 C9 N11 . . 119.2(3) ?
C8 C9 N11 . . 119.0(3) ?
C11 C10 C9 . . 118.8(3) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C10 C11 N12 . . 115.8(3) ?
C10 C11 C6 . . 124.0(3) ?
N12 C11 C6 . . 120.2(3) ?
O9 C12 C17 . . 123.5(3) ?
O9 C12 C13 . . 123.5(3) ?
C17 C12 C13 . . 113.0(3) ?
C14 C13 C12 . . 123.8(3) ?
C14 C13 N13 . . 116.4(3) ?
C12 C13 N13 . . 119.9(3) ?
C13 C14 C15 . . 118.7(3) ?
C13 C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
C16 C15 C14 . . 121.5(3) ?
C16 C15 N14 . . 118.9(3) ?
C14 C15 N14 . . 119.5(3) ?
C17 C16 C15 . . 119.5(3) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C12 . . 123.5(3) ?
C16 C17 N15 . . 116.4(3) ?
C12 C17 N15 . . 120.1(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.275(2) ?
Cd1 N3 . 2.398(3) ?
Cd1 N6 . 2.421(3) ?
Cd1 S1 . 2.5402(9) ?
Cd1 S2 . 2.6271(8) ?
Cd1 S2 2_676 2.8406(8) ?
S2 C2 . 1.731(3) ?
S1 C1 . 1.711(3) ?
O1 C3 . 1.250(4) ?
O2 C6 . 1.247(4) ?
O3 N10 . 1.228(5) ?
O4 N10 . 1.219(4) ?
O5 N11 . 1.236(4) ?
O6 N11 . 1.223(4) ?
O7 N12 . 1.230(4) ?
O8 N12 . 1.237(4) ?
O9 C12 . 1.242(5) ?
O10 N13 . 1.213(4) ?
O11A N13 . 1.230(5) ?
O11B N13 . 1.37(2) ?
O12 N14 . 1.216(4) ?
O13 N14 . 1.212(4) ?
O14 N15 . 1.212(5) ?
O15 N15 . 1.207(5) ?
N1 C1 . 1.326(4) ?
N1 H1AN . 0.86(4) ?
N1 H1BN . 0.81(5) ?
N2 C1 . 1.336(4) ?
N2 N3 . 1.414(4) ?
N2 H2N . 0.94(4) ?
N3 H3AN . 0.89(6) ?
N3 H3BN . 0.96(6) ?
N4 C2 . 1.310(4) ?
N4 H4AN . 0.78(5) ?
N4 H4BN . 0.80(5) ?
N5 C2 . 1.331(4) ?
N5 N6 . 1.407(4) ?
N5 H5N . 0.95(5) ?
N6 H6AN . 0.85(4) ?
N6 H6BN . 0.94(5) ?
N7 C3 . 1.314(5) ?
N7 C5 . 1.451(5) ?
N7 C4 . 1.453(5) ?
N10 C7 . 1.462(4) ?
N11 C9 . 1.446(4) ?
N12 C11 . 1.449(4) ?
N13 C13 . 1.449(4) ?
N14 C15 . 1.444(4) ?
N15 C17 . 1.467(5) ?
C3 H3 . 0.9500 ?
C4 H4C . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4A . 0.9800 ?
C5 H5C . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5A . 0.9800 ?
C6 C7 . 1.442(4) ?
C6 C11 . 1.452(5) ?
C7 C8 . 1.370(5) ?
C8 C9 . 1.386(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(5) ?
C10 C11 . 1.382(4) ?
C10 H10 . 0.9500 ?
C12 C17 . 1.444(5) ?
C12 C13 . 1.448(5) ?
C13 C14 . 1.374(5) ?
C14 C15 . 1.389(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.383(5) ?
C16 C17 . 1.370(5) ?
C16 H16 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1AN O12 1_565 0.86(4) 2.06(4) 2.908(4) 168(4) yes
N1 H1BN O9 . 0.81(5) 2.04(5) 2.737(4) 145(4) yes
N1 H1BN O15 . 0.81(5) 2.46(5) 3.130(4) 141(4) yes
N2 H2N O9 . 0.94(4) 1.94(4) 2.721(4) 139(4) yes
N2 H2N O10 . 0.94(4) 2.19(4) 2.992(4) 142(4) yes
N3 H3AN O6 2_666 0.89(6) 2.53(6) 3.379(5) 161(5) yes
N3 H3BN O3 2_566 0.96(6) 2.32(6) 3.018(4) 130(5) yes
N4 H4AN O11A 2_666 0.78(5) 2.36(5) 3.060(5) 149(4) yes
N4 H4BN O2 1_655 0.80(5) 2.15(5) 2.842(4) 145(5) yes
N4 H4BN O3 1_655 0.80(5) 2.43(5) 3.079(4) 139(4) yes
N5 H5N O2 1_655 0.95(5) 1.88(5) 2.753(4) 151(4) yes
N5 H5N O8 1_655 0.95(5) 2.42(4) 3.156(4) 134(3) yes
N6 H6AN O1 2_676 0.85(4) 2.48(4) 3.116(4) 132(3) yes
N6 H6AN O7 2_676 0.85(4) 2.27(4) 2.966(4) 139(4) yes
N6 H6BN O5 2_666 0.94(5) 2.49(5) 3.160(4) 129(4) yes
C5 H5C O8 2_576 0.98 2.60 3.351(5) 134 yes
C16 H16 O4 1_654 0.95 2.46 3.374(4) 161 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N2 N3 Cd1 . . . . -5.1(4) ?
C2 N5 N6 Cd1 . . . . -21.7(4) ?
N6 N5 C2 N4 . . . . -178.6(3) ?
N6 N5 C2 S2 . . . . 2.1(5) ?
Cd1 S2 C2 N4 . . . . -163.7(3) ?
Cd1 S2 C2 N4 2_676 . . . 108.7(3) ?
Cd1 S2 C2 N5 . . . . 15.6(3) ?
Cd1 S2 C2 N5 2_676 . . . -72.0(3) ?
N3 N2 C1 N1 . . . . 177.0(3) ?
N3 N2 C1 S1 . . . . -4.6(5) ?
Cd1 S1 C1 N1 . . . . -171.4(3) ?
Cd1 S1 C1 N2 . . . . 10.4(3) ?
Cd1 O1 C3 N7 . . . . -173.9(3) ?
C5 N7 C3 O1 . . . . -3.4(6) ?
C4 N7 C3 O1 . . . . 179.6(4) ?
O2 C6 C7 C8 . . . . -176.7(3) ?
C11 C6 C7 C8 . . . . 2.9(5) ?
O2 C6 C7 N10 . . . . 5.3(5) ?
C11 C6 C7 N10 . . . . -175.1(3) ?
O4 N10 C7 C8 . . . . 34.2(5) ?
O3 N10 C7 C8 . . . . -144.0(3) ?
O4 N10 C7 C6 . . . . -147.5(3) ?
O3 N10 C7 C6 . . . . 34.2(5) ?
C6 C7 C8 C9 . . . . -2.2(5) ?
N10 C7 C8 C9 . . . . 175.9(3) ?
C7 C8 C9 C10 . . . . 0.3(5) ?
C7 C8 C9 N11 . . . . -176.9(3) ?
O6 N11 C9 C10 . . . . 11.0(5) ?
O5 N11 C9 C10 . . . . -168.7(3) ?
O6 N11 C9 C8 . . . . -171.6(3) ?
O5 N11 C9 C8 . . . . 8.6(5) ?
C8 C9 C10 C11 . . . . 0.5(5) ?
N11 C9 C10 C11 . . . . 177.8(3) ?
C9 C10 C11 N12 . . . . -176.5(3) ?
C9 C10 C11 C6 . . . . 0.4(5) ?
O7 N12 C11 C10 . . . . 17.6(4) ?
O8 N12 C11 C10 . . . . -163.8(3) ?
O7 N12 C11 C6 . . . . -159.4(3) ?
O8 N12 C11 C6 . . . . 19.2(5) ?
O2 C6 C11 C10 . . . . 177.6(3) ?
C7 C6 C11 C10 . . . . -2.0(5) ?
O2 C6 C11 N12 . . . . -5.7(5) ?
C7 C6 C11 N12 . . . . 174.8(3) ?
O9 C12 C13 C14 . . . . -179.8(5) ?
C17 C12 C13 C14 . . . . -0.6(5) ?
O9 C12 C13 N13 . . . . 0.0(7) ?
C17 C12 C13 N13 . . . . 179.2(3) ?
O10 N13 C13 C14 . . . . -167.9(4) ?
O11A N13 C13 C14 . . . . 19.9(5) ?
O11B N13 C13 C14 . . . . -24.5(8) ?
O10 N13 C13 C12 . . . . 12.3(6) ?
O11A N13 C13 C12 . . . . -159.9(4) ?
O11B N13 C13 C12 . . . . 155.7(8) ?
C12 C13 C14 C15 . . . . -0.4(5) ?
N13 C13 C14 C15 . . . . 179.8(3) ?
C13 C14 C15 C16 . . . . 1.2(5) ?
C13 C14 C15 N14 . . . . -176.1(3) ?
O13 N14 C15 C16 . . . . 0.8(6) ?
O12 N14 C15 C16 . . . . -177.5(4) ?
O13 N14 C15 C14 . . . . 178.2(4) ?
O12 N14 C15 C14 . . . . -0.2(5) ?
C14 C15 C16 C17 . . . . -0.9(5) ?
N14 C15 C16 C17 . . . . 176.4(3) ?
C15 C16 C17 C12 . . . . -0.2(6) ?
C15 C16 C17 N15 . . . . -178.6(3) ?
O9 C12 C17 C16 . . . . -179.9(5) ?
C13 C12 C17 C16 . . . . 0.9(6) ?
O9 C12 C17 N15 . . . . -1.6(7) ?
C13 C12 C17 N15 . . . . 179.2(3) ?
O15 N15 C17 C16 . . . . 176.9(5) ?
O14 N15 C17 C16 . . . . -3.4(6) ?
O15 N15 C17 C12 . . . . -1.5(6) ?
O14 N15 C17 C12 . . . . 178.2(5) ?
