#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:18:28 +0300 (Fri, 05 May 2023) $
#$Revision: 283197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246566.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_7246566
loop_
_publ_author_name
'Kedia, Moon'
'Soumya, K. R.'
'Phukon, Upasana'
'Mishra, Isha'
'Borkar, Reema L.'
'Vengadeshwaran, Palanichamy'
'Bhol, Mamina'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 A double ouroboros-shaped noncovalent molecular dimer
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2518
_journal_page_last               2522
_journal_paper_doi               10.1039/D3CE00264K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C42 H33 N9 S3'
_chemical_formula_sum            'C42 H33 N9 S3'
_chemical_formula_weight         759.95
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-02 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.477(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7971(6)
_cell_length_b                   10.4049(4)
_cell_length_c                   20.9204(8)
_cell_measurement_reflns_used    10837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.7190
_cell_measurement_theta_min      1.9680
_cell_volume                     3652.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             6430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00264k2.cif
_cod_data_source_block           TMe
_cod_depositor_comments
'Adding full bibliography for 7246566--7246568.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246566
_shelx_shelxl_version_number     2018/3
_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   0.952
_shelx_estimated_absorpt_t_max   0.976
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 0.18456(7) 0.34505(11) 0.73170(6) 0.0886(4) Uani 1 1 d . . . . .
S2 S 0.90324(7) 0.32557(13) 0.36165(6) 0.1032(5) Uani 1 1 d . . . . .
S3 S 0.15636(8) 0.91829(14) 0.49368(7) 0.1189(5) Uani 1 1 d . . . . .
N3 N 0.46264(17) 0.5238(2) 0.73932(12) 0.0547(7) Uani 1 1 d . . . . .
N6 N 0.77651(17) 0.5726(3) 0.53443(13) 0.0601(8) Uani 1 1 d . . . . .
N9 N 0.44762(19) 0.8953(3) 0.56044(14) 0.0640(8) Uani 1 1 d . . . . .
N2 N 0.39063(19) 0.5773(3) 0.82339(14) 0.0682(8) Uani 1 1 d . . . . .
N5 N 0.89874(18) 0.6439(3) 0.51389(16) 0.0750(9) Uani 1 1 d . . . . .
N8 N 0.3721(2) 1.0215(3) 0.62044(15) 0.0710(9) Uani 1 1 d . . . . .
C39 C 0.5269(2) 0.5223(3) 0.63183(14) 0.0492(8) Uani 1 1 d . . . . .
C38 C 0.48300(19) 0.6198(3) 0.59950(15) 0.0495(8) Uani 1 1 d . . . . .
N1 N 0.3299(2) 0.3368(3) 0.70250(15) 0.0768(9) Uani 1 1 d . . . . .
N4 N 0.78263(19) 0.4348(3) 0.40721(16) 0.0829(10) Uani 1 1 d . . . . .
C40 C 0.6020(2) 0.4863(3) 0.61138(16) 0.0555(9) Uani 1 1 d . . . . .
C4 C 0.3931(2) 0.5077(3) 0.77123(17) 0.0581(9) Uani 1 1 d . . . . .
C41 C 0.63093(19) 0.5429(3) 0.55641(16) 0.0556(9) Uani 1 1 d . . . . .
C37 C 0.5167(2) 0.6835(3) 0.54792(15) 0.0504(8) Uani 1 1 d . . . . .
C42 C 0.5887(2) 0.6427(3) 0.52513(15) 0.0551(9) Uani 1 1 d . . . . .
C10 C 0.5066(2) 0.6138(3) 0.77403(17) 0.0601(9) Uani 1 1 d . . . . .
C15 C 0.7961(2) 0.6643(3) 0.58074(17) 0.0640(10) Uani 1 1 d . . . . .
C12 C 0.8487(2) 0.4733(4) 0.44365(18) 0.0649(10) Uani 1 1 d . . . . .
C14 C 0.8407(2) 0.5649(3) 0.49655(17) 0.0614(10) Uani 1 1 d . . . . .
C3 C 0.3249(2) 0.4302(3) 0.74871(17) 0.0585(9) Uani 1 1 d . . . . .
C24 C 0.3729(2) 0.9444(3) 0.57087(19) 0.0644(10) Uani 1 1 d . . . . .
C25 C 0.4984(3) 0.9480(3) 0.60767(19) 0.0669(10) Uani 1 1 d . . . . .
C32 C 0.40056(19) 0.6524(3) 0.61977(16) 0.0604(9) Uani 1 1 d . . . . .
H32A H 0.375594 0.576518 0.635659 0.091 Uiso 1 1 calc R U . . .
H32B H 0.369559 0.685101 0.583725 0.091 Uiso 1 1 calc R U . . .
H32C H 0.403925 0.716345 0.652843 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4894(2) 0.4487(3) 0.68530(15) 0.0596(9) Uani 1 1 d . . . . .
H33A H 0.444044 0.401644 0.667097 0.071 Uiso 1 1 calc R U . . .
H33B H 0.527799 0.385810 0.701644 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8712(2) 0.7080(4) 0.56642(19) 0.0672(10) Uani 1 1 d . . . . .
C5 C 0.4607(2) 0.6456(3) 0.82615(18) 0.0654(10) Uani 1 1 d . . . . .
C30 C 0.4498(3) 1.0233(3) 0.64472(19) 0.0691(11) Uani 1 1 d . . . . .
C22 C 0.3000(3) 0.9197(3) 0.5328(2) 0.0714(11) Uani 1 1 d . . . . .
C31 C 0.4712(2) 0.7947(3) 0.51547(16) 0.0696(11) Uani 1 1 d . . . . .
H31A H 0.504395 0.833012 0.483754 0.084 Uiso 1 1 calc R U . . .
H31B H 0.423812 0.761110 0.493266 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5791(2) 0.6725(4) 0.76413(19) 0.0750(11) Uani 1 1 d . . . . .
H9 H 0.609259 0.651760 0.729315 0.090 Uiso 1 1 calc R U . . .
N7 N 0.3007(2) 0.8622(4) 0.47414(19) 0.1041(12) Uani 1 1 d . . . . .
C35 C 0.7057(2) 0.4897(4) 0.52852(18) 0.0750(11) Uani 1 1 d . . . . .
H35A H 0.718284 0.408387 0.549287 0.090 Uiso 1 1 calc R U . . .
H35B H 0.694547 0.472073 0.483493 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2501(2) 0.4451(4) 0.76945(18) 0.0780(11) Uani 1 1 d . . . . .
H2 H 0.236491 0.503556 0.800789 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6245(2) 0.7040(4) 0.46652(17) 0.0815(12) Uani 1 1 d . . . . .
H36A H 0.647916 0.785238 0.478269 0.122 Uiso 1 1 calc R U . . .
H36B H 0.583303 0.716986 0.433877 0.122 Uiso 1 1 calc R U . . .
H36C H 0.664628 0.648316 0.450598 0.122 Uiso 1 1 calc R U . . .
C29 C 0.4823(3) 1.0903(4) 0.6974(2) 0.0870(13) Uani 1 1 d . . . . .
H29 H 0.450337 1.140160 0.722812 0.104 Uiso 1 1 calc R U . . .
C18 C 0.8686(3) 0.8494(4) 0.6546(2) 0.0899(14) Uani 1 1 d . . . . .
H18 H 0.892033 0.913063 0.680336 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5796(3) 0.9383(3) 0.6202(2) 0.0805(12) Uani 1 1 d . . . . .
H26 H 0.611652 0.888224 0.594930 0.097 Uiso 1 1 calc R U . . .
C1 C 0.2604(3) 0.2871(4) 0.68939(19) 0.0827(12) Uani 1 1 d . . . . .
H1 H 0.252660 0.223380 0.658571 0.099 Uiso 1 1 calc R U . . .
C34 C 0.6526(2) 0.3884(4) 0.64900(18) 0.0879(13) Uani 1 1 d . . . . .
H34A H 0.645592 0.399832 0.693937 0.132 Uiso 1 1 calc R U . . .
H34B H 0.707733 0.400618 0.640143 0.132 Uiso 1 1 calc R U . . .
H34C H 0.636510 0.303145 0.636615 0.132 Uiso 1 1 calc R U . . .
C19 C 0.9087(2) 0.8043(4) 0.6035(2) 0.0862(13) Uani 1 1 d . . . . .
H19 H 0.958454 0.836221 0.593835 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6046(3) 0.7643(4) 0.8092(2) 0.0890(13) Uani 1 1 d . . . . .
H8 H 0.652846 0.806033 0.804166 0.107 Uiso 1 1 calc R U . . .
C11 C 0.8053(2) 0.3564(4) 0.3631(2) 0.0904(13) Uani 1 1 d . . . . .
H11 H 0.768953 0.319336 0.333780 0.109 Uiso 1 1 calc R U . . .
C7 C 0.5596(3) 0.7951(4) 0.8614(2) 0.0934(14) Uani 1 1 d . . . . .
H7 H 0.578304 0.857399 0.890211 0.112 Uiso 1 1 calc R U . . .
C6 C 0.4886(3) 0.7360(4) 0.8714(2) 0.0895(13) Uani 1 1 d . . . . .
H6 H 0.459708 0.755075 0.907137 0.107 Uiso 1 1 calc R U . . .
C13 C 0.9170(2) 0.4240(4) 0.42512(19) 0.0891(13) Uani 1 1 d . . . . .
H13 H 0.966479 0.441678 0.444842 0.107 Uiso 1 1 calc R U . . .
C16 C 0.7564(2) 0.7126(4) 0.63300(19) 0.0864(13) Uani 1 1 d . . . . .
H16 H 0.705967 0.683560 0.642562 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7946(3) 0.8034(4) 0.6691(2) 0.0958(14) Uani 1 1 d . . . . .
H17 H 0.770162 0.835635 0.704792 0.115 Uiso 1 1 calc R U . . .
C28 C 0.5625(3) 1.0804(4) 0.7103(2) 0.0971(15) Uani 1 1 d . . . . .
H28 H 0.585419 1.123597 0.745427 0.117 Uiso 1 1 calc R U . . .
C27 C 0.6107(3) 1.0063(4) 0.6717(2) 0.0981(15) Uani 1 1 d . . . . .
H27 H 0.665283 1.002983 0.681157 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2273(3) 0.9558(4) 0.5493(2) 0.1068(16) Uani 1 1 d . . . . .
H23 H 0.217206 0.997216 0.587492 0.128 Uiso 1 1 calc R U . . .
C21 C 0.2281(3) 0.8577(5) 0.4489(2) 0.1190(18) Uani 1 1 d . . . . .
H21 H 0.216852 0.822915 0.408596 0.143 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'
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
_geom_angle_publ_flag
C2 S1 C1 88.5(2) . . ?
C11 S2 C13 88.3(2) . . ?
C23 S3 C21 88.2(2) . . ?
C4 N3 C10 105.8(3) . . ?
C4 N3 C33 127.2(3) . . ?
C10 N3 C33 126.5(3) . . ?
C14 N6 C15 106.0(3) . . ?
C14 N6 C35 124.9(3) . . ?
C15 N6 C35 128.9(3) . . ?
C24 N9 C25 106.0(3) . . ?
C24 N9 C31 129.4(3) . . ?
C25 N9 C31 124.1(3) . . ?
C4 N2 C5 105.2(3) . . ?
C14 N5 C20 104.6(3) . . ?
C24 N8 C30 105.0(3) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 C33 119.9(3) . . ?
C38 C39 C33 119.5(3) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C32 121.1(3) . . ?
C39 C38 C32 119.8(3) . . ?
C1 N1 C3 110.4(3) . . ?
C11 N4 C12 108.8(3) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C34 120.0(3) . . ?
C39 C40 C34 120.7(3) . . ?
N2 C4 N3 113.2(3) . . ?
N2 C4 C3 121.3(3) . . ?
N3 C4 C3 125.3(3) . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 C35 119.1(3) . . ?
C42 C41 C35 120.2(3) . . ?
C42 C37 C38 120.4(3) . . ?
C42 C37 C31 120.4(3) . . ?
C38 C37 C31 119.2(3) . . ?
C37 C42 C41 119.8(3) . . ?
C37 C42 C36 121.9(3) . . ?
C41 C42 C36 118.3(3) . . ?
N3 C10 C9 132.4(4) . . ?
N3 C10 C5 105.6(3) . . ?
C9 C10 C5 121.9(4) . . ?
C20 C15 N6 105.4(3) . . ?
C20 C15 C16 121.3(4) . . ?
N6 C15 C16 133.3(4) . . ?
C13 C12 N4 114.3(4) . . ?
C13 C12 C14 125.3(4) . . ?
N4 C12 C14 120.5(3) . . ?
N5 C14 N6 113.4(3) . . ?
N5 C14 C12 121.5(4) . . ?
N6 C14 C12 125.0(3) . . ?
C2 C3 N1 113.0(3) . . ?
C2 C3 C4 123.9(3) . . ?
N1 C3 C4 123.0(3) . . ?
N8 C24 N9 113.0(4) . . ?
N8 C24 C22 120.3(4) . . ?
N9 C24 C22 126.7(4) . . ?
C26 C25 N9 132.6(4) . . ?
C26 C25 C30 122.3(4) . . ?
N9 C25 C30 105.1(4) . . ?
C38 C32 H32A 109.5 . . ?
C38 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C38 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C39 116.9(3) . . ?
N3 C33 H33A 108.1 . . ?
C39 C33 H33A 108.1 . . ?
N3 C33 H33B 108.1 . . ?
C39 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
N5 C20 C15 110.6(3) . . ?
N5 C20 C19 128.9(4) . . ?
C15 C20 C19 120.5(4) . . ?
N2 C5 C6 129.5(4) . . ?
N2 C5 C10 110.2(3) . . ?
C6 C5 C10 120.3(4) . . ?
N8 C30 C25 110.8(4) . . ?
N8 C30 C29 128.9(4) . . ?
C25 C30 C29 120.2(4) . . ?
C23 C22 N7 113.5(4) . . ?
C23 C22 C24 124.4(4) . . ?
N7 C22 C24 122.0(4) . . ?
N9 C31 C37 113.4(3) . . ?
N9 C31 H31A 108.9 . . ?
C37 C31 H31A 108.9 . . ?
N9 C31 H31B 108.9 . . ?
C37 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C21 N7 C22 109.5(4) . . ?
N6 C35 C41 115.8(3) . . ?
N6 C35 H35A 108.3 . . ?
C41 C35 H35A 108.3 . . ?
N6 C35 H35B 108.3 . . ?
C41 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C3 C2 S1 112.0(3) . . ?
C3 C2 H2 124.0 . . ?
S1 C2 H2 124.0 . . ?
C42 C36 H36A 109.5 . . ?
C42 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C42 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
N1 C1 S1 116.0(3) . . ?
N1 C1 H1 122.0 . . ?
S1 C1 H1 122.0 . . ?
C40 C34 H34A 109.5 . . ?
C40 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 C20 116.9(4) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
N4 C11 S2 116.7(3) . . ?
N4 C11 H11 121.6 . . ?
S2 C11 H11 121.6 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C12 C13 S2 111.9(3) . . ?
C12 C13 H13 124.0 . . ?
S2 C13 H13 124.0 . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C22 C23 S3 112.7(4) . . ?
C22 C23 H23 123.7 . . ?
S3 C23 H23 123.7 . . ?
N7 C21 S3 116.1(4) . . ?
N7 C21 H21 121.9 . . ?
S3 C21 H21 121.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.686(4) . ?
S1 C1 1.694(4) . ?
S2 C11 1.678(4) . ?
S2 C13 1.685(4) . ?
S3 C23 1.675(4) . ?
S3 C21 1.680(5) . ?
N3 C4 1.380(4) . ?
N3 C10 1.381(4) . ?
N3 C33 1.461(4) . ?
N6 C14 1.368(4) . ?
N6 C15 1.390(4) . ?
N6 C35 1.470(4) . ?
N9 C24 1.382(4) . ?
N9 C25 1.390(4) . ?
N9 C31 1.473(4) . ?
N2 C4 1.312(4) . ?
N2 C5 1.374(4) . ?
N5 C14 1.314(4) . ?
N5 C20 1.382(5) . ?
N8 C24 1.312(4) . ?
N8 C30 1.380(5) . ?
C39 C40 1.400(4) . ?
C39 C38 1.410(4) . ?
C39 C33 1.515(4) . ?
C38 C37 1.406(4) . ?
C38 C32 1.504(4) . ?
N1 C1 1.295(4) . ?
N1 C3 1.376(4) . ?
N4 C11 1.301(4) . ?
N4 C12 1.378(4) . ?
C40 C41 1.398(4) . ?
C40 C34 1.524(4) . ?
C4 C3 1.462(5) . ?
C41 C42 1.404(4) . ?
C41 C35 1.513(4) . ?
C37 C42 1.385(4) . ?
C37 C31 1.530(4) . ?
C42 C36 1.528(4) . ?
C10 C9 1.386(5) . ?
C10 C5 1.402(5) . ?
C15 C20 1.387(5) . ?
C15 C16 1.398(5) . ?
C12 C13 1.330(5) . ?
C12 C14 1.471(5) . ?
C3 C2 1.357(5) . ?
C24 C22 1.454(5) . ?
C25 C26 1.381(5) . ?
C25 C30 1.391(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 C19 1.399(5) . ?
C5 C6 1.401(5) . ?
C30 C29 1.394(5) . ?
C22 C23 1.337(5) . ?
C22 N7 1.365(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C9 C8 1.396(5) . ?
C9 H9 0.9300 . ?
N7 C21 1.308(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2 H2 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C29 C28 1.367(5) . ?
C29 H29 0.9300 . ?
C18 C19 1.372(5) . ?
C18 C17 1.377(6) . ?
C18 H18 0.9300 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9300 . ?
C1 H1 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C19 H19 0.9300 . ?
C8 C7 1.393(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C7 C6 1.365(5) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C16 C17 1.354(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C28 C27 1.401(6) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C21 H21 0.9300 . ?
