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#$Date: 2024-03-04 22:35:22 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062971.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_7062971
loop_
_publ_author_name
'Sturner, Michelle A.'
'Thomas, Isla D.'
'Owusu-Koramoah, Joshua E.'
'Reynolds, Todd M.'
'Berry, Steven M.'
'Butcher, Raymond J.'
'Bebout, Deborah C.'
_publ_section_title
;
 Aggregation behavior of group 12 complexes of a tripodal mixed
 NS(thiolato) donor ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2547
_journal_page_last               2557
_journal_paper_doi               10.1039/D3NJ05532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C28 H32 Cd2 Cl2 N6 S2, C8 H10'
_chemical_formula_sum            'C36 H42 Cd2 Cl2 N6 S2'
_chemical_formula_weight         918.57
_chemical_name_systematic
'bis(μ2-2-(bis(2-Pyridylmethyl)amino)ethanethiolato-N,N',N",S)-di-cadmium(ii) chloride m-xylene solvate'
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-01 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.832(2)
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                91.085(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5643(6)
_cell_length_b                   9.6576(6)
_cell_length_c                   11.1260(7)
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.52
_cell_volume                     951.27(10)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX4 (Bruker AXS, 2018)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 2022.2.2 (CCDC, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 3'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55715
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/m-xylene'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6607
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+0.4653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             3739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05532a2.cif
_cod_data_source_block           mo_dcb274_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062968--7062971.cif.'
_cod_database_code               7062971
_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   0.820
_shelx_estimated_absorpt_t_max   0.838
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.93109(2) 0.51414(2) 0.32725(2) 0.01598(4) Uani 1 1 d . . . . .
Cl1 Cl 1.05240(4) 0.37153(4) 0.16961(3) 0.02588(8) Uani 1 1 d . . . . .
S1 S 0.84578(3) 0.36334(3) 0.46548(3) 0.01742(7) Uani 1 1 d . . . . .
N1 N 0.92588(12) 0.73120(12) 0.25711(11) 0.0185(2) Uani 1 1 d . . . . .
C1 C 0.97401(15) 0.75085(15) 0.16015(13) 0.0212(3) Uani 1 1 d . . . . .
H1 H 1.010501 0.672392 0.110463 0.025 Uiso 1 1 calc R U . . .
N2 N 0.68940(13) 0.43562(13) 0.17058(11) 0.0222(2) Uani 1 1 d . . . . .
C2 C 0.97291(16) 0.88110(16) 0.12904(14) 0.0263(3) Uani 1 1 d . . . . .
H2 H 1.007833 0.891591 0.059406 0.032 Uiso 1 1 calc R U . . .
N3 N 0.74947(12) 0.66677(12) 0.40108(11) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.91990(17) 0.99551(16) 0.20148(15) 0.0286(3) Uani 1 1 d . . . . .
H3 H 0.920160 1.086661 0.183796 0.034 Uiso 1 1 calc R U . . .
C4 C 0.86645(16) 0.97509(15) 0.30017(15) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.826883 1.051204 0.349524 0.031 Uiso 1 1 calc R U . . .
C5 C 0.87165(15) 0.84132(14) 0.32585(13) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.82043(16) 0.81403(14) 0.43551(14) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.905034 0.828641 0.513738 0.027 Uiso 1 1 calc R U . . .
H6B H 0.750585 0.884091 0.456497 0.027 Uiso 1 1 calc R U . . .
C7 C 0.66151(19) 0.31007(18) 0.07922(15) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.741313 0.263034 0.057831 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5221(2) 0.2458(2) 0.0147(2) 0.0518(5) Uani 1 1 d . . . . .
H8 H 0.505711 0.157057 -0.050788 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4065(2) 0.3138(2) 0.0475(2) 0.0567(6) Uani 1 1 d . . . . .
H9 H 0.309090 0.271652 0.005162 0.068 Uiso 1 1 calc R U . . .
C10 C 0.43340(18) 0.4426(2) 0.14187(17) 0.0359(4) Uani 1 1 d . . . . .
H10 H 0.355317 0.490551 0.165951 0.043 Uiso 1 1 calc R U . . .
C11 C 0.57699(15) 0.50142(15) 0.20131(14) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.61103(15) 0.64778(15) 0.29726(14) 0.0231(3) Uani 1 1 d . . . . .
H12A H 0.614013 0.720918 0.249610 0.028 Uiso 1 1 calc R U . . .
H12B H 0.530468 0.666292 0.337599 0.028 Uiso 1 1 calc R U . . .
C13 C 0.72935(16) 0.63181(15) 0.51731(14) 0.0223(3) Uani 1 1 d . . . . .
H13A H 0.647239 0.681977 0.540626 0.027 Uiso 1 1 calc R U . . .
H13B H 0.818523 0.668654 0.590712 0.027 Uiso 1 1 calc R U . . .
C14 C 0.69849(15) 0.47137(15) 0.49886(14) 0.0221(3) Uani 1 1 d . . . . .
H14A H 0.608599 0.435196 0.426095 0.027 Uiso 1 1 calc R U . . .
H14B H 0.679402 0.457296 0.578220 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4572(4) 0.0425(3) 0.3491(3) 0.0256(6) Uani 0.5 1 d . . P A -1
C16 C 0.5485(11) 0.0736(9) 0.4709(11) 0.0245(19) Uani 0.5 1 d . . P A -1
H16 H 0.625041 0.148353 0.494955 0.029 Uiso 0.5 1 calc R U P A -1
C17 C 0.5382(4) 0.0035(4) 0.5637(3) 0.0256(6) Uani 0.5 1 d . . P A -1
C18 C 0.4241(10) -0.1061(9) 0.5244(10) 0.0179(14) Uani 0.5 1 d . . P A -1
H18 H 0.412364 -0.157449 0.583914 0.021 Uiso 0.5 1 calc R U P A -1
C19 C 0.3298(3) -0.1404(3) 0.4028(3) 0.0247(6) Uani 0.5 1 d . . P A -1
H19 H 0.253577 -0.215262 0.379490 0.030 Uiso 0.5 1 calc R U P A -1
C20 C 0.3415(14) -0.0693(12) 0.3114(13) 0.0235(15) Uani 0.5 1 d . . P A -1
H20 H 0.274745 -0.094409 0.226711 0.028 Uiso 0.5 1 calc R U P A -1
C21 C 0.4708(4) 0.1244(4) 0.2540(4) 0.0388(8) Uani 0.5 1 d . . P A -1
H21A H 0.399368 0.195797 0.251405 0.058 Uiso 0.5 1 calc R U P A -1
H21B H 0.452498 0.057480 0.167470 0.058 Uiso 0.5 1 calc R U P A -1
H21C H 0.569551 0.173425 0.281185 0.058 Uiso 0.5 1 calc R U P A -1
C22 C 0.6393(14) 0.0388(13) 0.6940(14) 0.037(3) Uani 0.5 1 d . . P A -1
H22A H 0.711243 -0.032028 0.698466 0.056 Uiso 0.5 1 calc R U P A -1
H22B H 0.585193 0.037390 0.756885 0.056 Uiso 0.5 1 calc R U P A -1
H22C H 0.689660 0.134953 0.714350 0.056 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Cd1 N2 87.63(4) . . ?
N1 Cd1 N3 69.41(4) . . ?
N2 Cd1 N3 70.61(4) . . ?
N1 Cd1 Cl1 96.98(3) . . ?
N2 Cd1 Cl1 91.25(3) . . ?
N3 Cd1 Cl1 157.22(3) . . ?
N1 Cd1 S1 149.01(3) . . ?
N2 Cd1 S1 85.87(3) . . ?
N3 Cd1 S1 79.86(3) . . ?
Cl1 Cd1 S1 113.412(12) . . ?
N1 Cd1 S1 90.21(3) . 2_766 ?
N2 Cd1 S1 165.44(3) . 2_766 ?
N3 Cd1 S1 95.16(3) . 2_766 ?
Cl1 Cd1 S1 103.307(12) . 2_766 ?
S1 Cd1 S1 88.608(11) . 2_766 ?
C14 S1 Cd1 96.92(5) . . ?
C14 S1 Cd1 101.63(5) . 2_766 ?
Cd1 S1 Cd1 91.393(11) . 2_766 ?
C1 N1 C5 118.69(12) . . ?
C1 N1 Cd1 126.08(9) . . ?
C5 N1 Cd1 115.21(9) . . ?
N1 C1 C2 122.70(13) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C7 N2 C11 118.57(13) . . ?
C7 N2 Cd1 122.18(10) . . ?
C11 N2 Cd1 116.68(9) . . ?
C3 C2 C1 118.68(14) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C12 N3 C6 110.86(11) . . ?
C12 N3 C13 112.10(11) . . ?
C6 N3 C13 110.53(11) . . ?
C12 N3 Cd1 111.50(8) . . ?
C6 N3 Cd1 103.41(8) . . ?
C13 N3 Cd1 108.07(8) . . ?
C2 C3 C4 119.00(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.95(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.95(13) . . ?
N1 C5 C6 116.58(12) . . ?
C4 C5 C6 121.45(13) . . ?
N3 C6 C5 111.51(11) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 122.84(16) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 118.31(17) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 119.55(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.68(17) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 122.04(14) . . ?
N2 C11 C12 117.30(12) . . ?
C10 C11 C12 120.54(14) . . ?
N3 C12 C11 114.82(11) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
N3 C13 C14 113.48(11) . . ?
N3 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 S1 114.58(9) . . ?
C13 C14 H14A 108.6 . . ?
S1 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
S1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.5(6) . . ?
C16 C15 C21 122.3(4) . . ?
C20 C15 C21 119.2(5) . . ?
C15 C16 C17 124.5(5) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C16 C17 C18 116.0(7) . . ?
C16 C17 C22 123.1(5) . . ?
C18 C17 C22 120.8(6) . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 117.7(9) . . ?
C19 C20 H20 121.1 . . ?
C15 C20 H20 121.1 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
Cd1 N1 2.4137(11) . ?
Cd1 N2 2.4519(12) . ?
Cd1 N3 2.4742(11) . ?
Cd1 Cl1 2.5010(3) . ?
Cd1 S1 2.6343(4) . ?
Cd1 S1 2.6628(4) 2_766 ?
S1 C14 1.8314(14) . ?
N1 C1 1.3359(18) . ?
N1 C5 1.3440(18) . ?
C1 C2 1.387(2) . ?
C1 H1 0.9500 . ?
N2 C7 1.335(2) . ?
N2 C11 1.3387(19) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
N3 C12 1.4723(18) . ?
N3 C6 1.4740(17) . ?
N3 C13 1.4767(17) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.505(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5221(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.351(12) . ?
C15 C20 1.427(10) . ?
C15 C21 1.504(4) . ?
C16 C17 1.395(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(7) . ?
C17 C22 1.457(15) . ?
C18 C19 1.359(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
_geom_hbond_publ_flag
C1 H1 Cl1 0.95 2.92 3.4905(14) 119.6 2_765 yes
C4 H4 S1 0.95 2.94 3.7652(15) 146.0 1_565 yes
C7 H7 Cl1 0.95 2.95 3.5911(18) 126.1 . yes
C13 H13B Cl1 0.99 2.74 3.5466(15) 138.4 2_766 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.3(2) . . . . ?
Cd1 N1 C1 C2 -177.21(10) . . . . ?
N1 C1 C2 C3 0.1(2) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C1 N1 C5 C4 -1.0(2) . . . . ?
Cd1 N1 C5 C4 177.62(10) . . . . ?
C1 N1 C5 C6 -179.26(12) . . . . ?
Cd1 N1 C5 C6 -0.63(15) . . . . ?
C3 C4 C5 N1 -0.5(2) . . . . ?
C3 C4 C5 C6 177.62(13) . . . . ?
C12 N3 C6 C5 -67.35(14) . . . . ?
C13 N3 C6 C5 167.71(11) . . . . ?
Cd1 N3 C6 C5 52.26(12) . . . . ?
N1 C5 C6 N3 -37.45(17) . . . . ?
C4 C5 C6 N3 144.29(13) . . . . ?
C11 N2 C7 C8 0.4(2) . . . . ?
Cd1 N2 C7 C8 161.62(15) . . . . ?
N2 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C7 N2 C11 C10 0.5(2) . . . . ?
Cd1 N2 C11 C10 -161.76(12) . . . . ?
C7 N2 C11 C12 -175.55(13) . . . . ?
Cd1 N2 C11 C12 22.24(15) . . . . ?
C9 C10 C11 N2 -0.8(3) . . . . ?
C9 C10 C11 C12 175.05(18) . . . . ?
C6 N3 C12 C11 144.04(12) . . . . ?
C13 N3 C12 C11 -91.92(14) . . . . ?
Cd1 N3 C12 C11 29.40(14) . . . . ?
N2 C11 C12 N3 -35.62(18) . . . . ?
C10 C11 C12 N3 148.32(14) . . . . ?
C12 N3 C13 C14 72.49(14) . . . . ?
C6 N3 C13 C14 -163.28(11) . . . . ?
Cd1 N3 C13 C14 -50.79(13) . . . . ?
N3 C13 C14 S1 62.37(14) . . . . ?
Cd1 S1 C14 C13 -35.09(11) . . . . ?
Cd1 S1 C14 C13 57.78(11) 2_766 . . . ?
C20 C15 C16 C17 0.1(14) . . . . ?
C21 C15 C16 C17 178.2(6) . . . . ?
C15 C16 C17 C18 0.1(16) . . . . ?
C15 C16 C17 C22 179.4(9) . . . . ?
C16 C17 C18 C19 -0.2(15) . . . . ?
C22 C17 C18 C19 -179.6(9) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C18 C19 C20 C15 0.1(14) . . . . ?
C16 C15 C20 C19 -0.2(14) . . . . ?
C21 C15 C20 C19 -178.4(6) . . . . ?
