#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/09/7120937.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_7120937
loop_
_publ_author_name
'Hogue, Ross W.'
'Lepper, Christopher P.'
'Jameson, Geoffrey B.'
'Brooker, Sally'
_publ_section_title
;
 Manipulating and quantifying spin states in solution as a function of
 pressure and temperature.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              172
_journal_page_last               175
_journal_paper_doi               10.1039/c7cc08104a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C48 H48 B4 F16 N12 S4 Zn2'
_chemical_formula_weight         1399.20
_chemical_name_common            'dizinc(II) complex of a PSRT ligand'
_chemical_name_systematic        '[Zn2(PSPhT)2](BF4)4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-07 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.753(3)
_cell_angle_beta                 96.938(3)
_cell_angle_gamma                111.945(4)
_cell_formula_units_Z            1
_cell_length_a                   9.9090(4)
_cell_length_b                   12.3948(6)
_cell_length_c                   14.9001(4)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6570
_cell_measurement_theta_min      4.3090
_cell_volume                     1622.30(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.473
_diffrn_reflns_theta_min         3.994
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0885
_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)+(0.1651P)²+2.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             6718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08104a2.cif
_cod_data_source_block           RWH731
_cod_depositor_comments          'Adding full bibliography for 7120937.cif.'
_cod_original_cell_volume        1622.32(12)
_cod_database_code               7120937
_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   0.603
_shelx_estimated_absorpt_t_max   0.821
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
Zn1 Zn 0.29782(7) 0.88950(5) 0.02667(4) 0.0254(2) Uani 1 1 d . . .
S1 S 0.10839(12) 0.95760(11) 0.10117(8) 0.0294(3) Uani 1 1 d . . .
S2 S 0.82130(13) 1.35295(10) 0.00685(8) 0.0306(3) Uani 1 1 d . . .
N1 N 0.3609(5) 0.8866(4) 0.1668(3) 0.0285(8) Uani 1 1 d . . .
N2 N 0.4144(4) 1.0813(3) 0.0576(3) 0.0250(7) Uani 1 1 d . . .
N3 N 0.5470(4) 1.1557(3) 0.0391(3) 0.0240(7) Uani 1 1 d . . .
N4 N 0.4706(4) 1.2681(4) 0.1357(3) 0.0264(8) Uani 1 1 d . . .
N5 N 0.8568(4) 1.1649(4) 0.1029(3) 0.0284(8) Uani 1 1 d . . .
C1 C 0.4895(6) 0.8771(5) 0.1929(3) 0.0317(10) Uani 1 1 d . . .
H1 H 0.5473 0.8696 0.1475 0.038 Uiso 1 1 calc R U .
C2 C 0.5409(6) 0.8777(5) 0.2837(4) 0.0374(11) Uani 1 1 d . . .
H2 H 0.6320 0.8701 0.3004 0.045 Uiso 1 1 calc R U .
C3 C 0.4560(7) 0.8896(6) 0.3500(4) 0.0423(12) Uani 1 1 d . . .
H3 H 0.4886 0.8911 0.4131 0.051 Uiso 1 1 calc R U .
C4 C 0.3241(7) 0.8992(5) 0.3227(4) 0.0392(12) Uani 1 1 d . . .
H4 H 0.2655 0.9088 0.3672 0.047 Uiso 1 1 calc R U .
C5 C 0.2771(6) 0.8949(4) 0.2296(3) 0.0312(10) Uani 1 1 d . . .
C6 C 0.1248(6) 0.8916(5) 0.1982(4) 0.0330(10) Uani 1 1 d . . .
H6A H 0.0992 0.9351 0.2523 0.040 Uiso 1 1 calc R U .
H6B H 0.0510 0.8065 0.1793 0.040 Uiso 1 1 calc R U .
C7 C 0.2356(6) 1.1134(5) 0.1536(4) 0.0343(10) Uani 1 1 d . . .
H7A H 0.1834 1.1656 0.1434 0.041 Uiso 1 1 calc R U .
H7B H 0.2645 1.1264 0.2222 0.041 Uiso 1 1 calc R U .
C8 C 0.3715(5) 1.1505(4) 0.1156(3) 0.0269(9) Uani 1 1 d . . .
C9 C 0.5783(5) 1.2679(4) 0.0866(3) 0.0264(9) Uani 1 1 d . . .
C10 C 0.7089(6) 1.3783(4) 0.0897(4) 0.0343(10) Uani 1 1 d . . .
H10A H 0.7721 1.4114 0.1539 0.041 Uiso 1 1 calc R U .
H10B H 0.6738 1.4395 0.0762 0.041 Uiso 1 1 calc R U .
C11 C 0.9860(6) 1.3685(5) 0.0848(4) 0.0347(10) Uani 1 1 d . . .
H11A H 1.0586 1.3598 0.0468 0.042 Uiso 1 1 calc R U .
H11B H 1.0319 1.4511 0.1278 0.042 Uiso 1 1 calc R U .
C12 C 0.9588(5) 1.2792(5) 0.1424(4) 0.0315(10) Uani 1 1 d . . .
C13 C 1.0436(6) 1.3141(5) 0.2331(4) 0.0369(11) Uani 1 1 d . . .
H13 H 1.1120 1.3958 0.2604 0.044 Uiso 1 1 calc R U .
C14 C 1.0280(6) 1.2301(5) 0.2833(4) 0.0386(11) Uani 1 1 d . . .
H14 H 1.0846 1.2530 0.3455 0.046 Uiso 1 1 calc R U .
C15 C 0.9271(6) 1.1101(5) 0.2410(4) 0.0348(10) Uani 1 1 d . . .
H15 H 0.9162 1.0494 0.2730 0.042 Uiso 1 1 calc R U .
C16 C 0.8438(5) 1.0821(5) 0.1513(3) 0.0309(10) Uani 1 1 d . . .
H16 H 0.7745 1.0010 0.1227 0.037 Uiso 1 1 calc R U .
C17 C 0.4591(5) 1.3706(4) 0.1955(3) 0.0297(9) Uani 1 1 d . . .
C18 C 0.4651(6) 1.3761(5) 0.2903(3) 0.0360(11) Uani 1 1 d . . .
H18 H 0.4788 1.3153 0.3152 0.043 Uiso 1 1 calc R U .
C19 C 0.4505(7) 1.4735(5) 0.3477(4) 0.0425(12) Uani 1 1 d . . .
H19 H 0.4546 1.4794 0.4126 0.051 Uiso 1 1 calc R U .
C20 C 0.4300(7) 1.5617(5) 0.3107(4) 0.0421(12) Uani 1 1 d . . .
H20 H 0.4203 1.6277 0.3502 0.050 Uiso 1 1 calc R U .
C21 C 0.4239(7) 1.5532(5) 0.2165(4) 0.0384(11) Uani 1 1 d . . .
H21 H 0.4098 1.6137 0.1914 0.046 Uiso 1 1 calc R U .
C22 C 0.4382(6) 1.4568(4) 0.1577(3) 0.0332(10) Uani 1 1 d . . .
H22 H 0.4336 1.4509 0.0928 0.040 Uiso 1 1 calc R U .
B1 B 0.6897(12) 0.8099(10) 0.5397(5) 0.066(3) Uani 1 1 d . . .
F11 F 0.7492(7) 0.8710(5) 0.6305(3) 0.0815(16) Uani 1 1 d . . .
F12 F 0.5316(7) 0.7685(7) 0.5275(4) 0.0935(18) Uani 1 1 d . . .
F13 F 0.7285(6) 0.8752(7) 0.4776(4) 0.0913(19) Uani 1 1 d . . .
F14 F 0.7176(6) 0.7045(5) 0.5197(3) 0.0723(13) Uani 1 1 d . . .
B2 B 0.7310(6) 0.7265(5) 0.0859(4) 0.0307(11) Uani 1 1 d . . .
F21 F 0.7738(4) 0.8162(3) 0.1693(2) 0.0394(7) Uani 1 1 d . . .
F22 F 0.5753(4) 0.6671(3) 0.0606(2) 0.0418(7) Uani 1 1 d . . .
F23 F 0.7926(5) 0.6448(3) 0.0958(3) 0.0516(9) Uani 1 1 d . . .
F24 F 0.7824(4) 0.7779(3) 0.0151(2) 0.0461(8) Uani 1 1 d . . .
N30 N 0.0449(9) 0.6066(7) 0.2783(6) 0.0310(13) Uani 0.5 1 d . U P
C30 C -0.0429(10) 0.6359(8) 0.3016(6) 0.0270(12) Uani 0.5 1 d . U P
C31 C -0.1588(11) 0.6668(9) 0.3269(6) 0.0303(14) Uani 0.5 1 d . U P
H31A H -0.2434 0.6330 0.2730 0.045 Uiso 0.5 1 calc R U P
H31B H -0.1234 0.7549 0.3464 0.045 Uiso 0.5 1 calc R U P
H31C H -0.1904 0.6339 0.3791 0.045 Uiso 0.5 1 calc R U P
C41 C 0.2412(14) 0.7989(15) -0.4424(7) 0.053(2) Uani 0.5 1 d . U P
H41A H 0.2223 0.8717 -0.4387 0.079 Uiso 0.5 1 calc R U P
H41B H 0.1475 0.7271 -0.4689 0.079 Uiso 0.5 1 calc R U P
H41C H 0.3122 0.7981 -0.4826 0.079 Uiso 0.5 1 calc R U P
N40 N 0.3539(10) 0.8043(10) -0.2772(5) 0.0363(17) Uani 0.5 1 d . U P
C40 C 0.3025(12) 0.7986(13) -0.3490(6) 0.0417(19) Uani 0.5 1 d . U P
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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
N3 Zn1 N1 102.97(15) 2_675 .
N3 Zn1 N5 92.52(15) 2_675 2_675
N1 Zn1 N5 153.41(16) . 2_675
N3 Zn1 N2 97.07(14) 2_675 .
N1 Zn1 N2 93.45(15) . .
N5 Zn1 N2 106.10(15) 2_675 .
N3 Zn1 S1 175.68(10) 2_675 .
N1 Zn1 S1 80.26(12) . .
N5 Zn1 S1 85.57(11) 2_675 .
N2 Zn1 S1 79.78(11) . .
N3 Zn1 S2 78.48(10) 2_675 2_675
N1 Zn1 S2 83.75(11) . 2_675
N5 Zn1 S2 78.27(11) 2_675 2_675
N2 Zn1 S2 174.01(11) . 2_675
S1 Zn1 S2 104.87(4) . 2_675
C7 S1 C6 101.4(2) . .
C7 S1 Zn1 96.44(17) . .
C6 S1 Zn1 92.73(17) . .
C11 S2 C10 101.4(3) . .
C11 S2 Zn1 92.05(17) . 2_675
C10 S2 Zn1 95.40(16) . 2_675
C5 N1 C1 119.4(4) . .
C5 N1 Zn1 122.0(3) . .
C1 N1 Zn1 118.6(3) . .
C8 N2 N3 107.4(4) . .
C8 N2 Zn1 119.0(3) . .
N3 N2 Zn1 133.0(3) . .
C9 N3 N2 107.3(4) . .
C9 N3 Zn1 121.8(3) . 2_675
N2 N3 Zn1 129.9(3) . 2_675
C8 N4 C9 105.9(4) . .
C8 N4 C17 126.0(4) . .
C9 N4 C17 128.1(4) . .
C16 N5 C12 118.5(4) . .
C16 N5 Zn1 117.5(3) . 2_675
C12 N5 Zn1 123.8(3) . 2_675
N1 C1 C2 122.4(5) . .
C1 C2 C3 118.4(5) . .
C4 C3 C2 118.9(5) . .
C3 C4 C5 119.6(5) . .
N1 C5 C4 121.2(5) . .
N1 C5 C6 119.6(4) . .
C4 C5 C6 119.0(4) . .
C5 C6 S1 114.6(3) . .
C8 C7 S1 113.5(4) . .
N2 C8 N4 110.0(4) . .
N2 C8 C7 127.5(4) . .
N4 C8 C7 122.4(4) . .
N3 C9 N4 109.4(4) . .
N3 C9 C10 127.1(4) . .
N4 C9 C10 123.4(4) . .
C9 C10 S2 113.5(4) . .
C12 C11 S2 114.7(4) . .
N5 C12 C13 121.6(5) . .
N5 C12 C11 118.7(4) . .
C13 C12 C11 119.6(5) . .
C14 C13 C12 119.8(5) . .
C13 C14 C15 118.8(5) . .
C16 C15 C14 118.4(5) . .
N5 C16 C15 122.8(5) . .
C22 C17 C18 122.0(5) . .
C22 C17 N4 119.9(4) . .
C18 C17 N4 118.1(4) . .
C17 C18 C19 118.2(5) . .
C20 C19 C18 120.5(5) . .
C21 C20 C19 119.8(5) . .
C20 C21 C22 120.7(5) . .
C17 C22 C21 118.8(5) . .
F13 B1 F11 115.4(10) . .
F13 B1 F14 112.3(6) . .
F11 B1 F14 109.6(6) . .
F13 B1 F12 106.2(6) . .
F11 B1 F12 107.0(7) . .
F14 B1 F12 105.7(9) . .
F21 B2 F23 109.9(4) . .
F21 B2 F24 109.5(4) . .
F23 B2 F24 108.4(5) . .
F21 B2 F22 109.9(4) . .
F23 B2 F22 110.1(4) . .
F24 B2 F22 108.9(4) . .
N30 C30 C31 176.8(10) . .
N40 C40 C41 176.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.103(4) 2_675
Zn1 N1 2.117(4) .
Zn1 N5 2.124(4) 2_675
Zn1 N2 2.138(4) .
Zn1 S1 2.6026(13) .
Zn1 S2 2.6960(13) 2_675
S1 C7 1.805(5) .
S1 C6 1.820(5) .
S2 C11 1.807(5) .
S2 C10 1.816(5) .
S2 Zn1 2.6960(13) 2_675
N1 C5 1.336(6) .
N1 C1 1.342(7) .
N2 C8 1.312(6) .
N2 N3 1.393(5) .
N3 C9 1.325(6) .
N3 Zn1 2.103(4) 2_675
N4 C8 1.364(6) .
N4 C9 1.365(6) .
N4 C17 1.446(6) .
N5 C16 1.349(6) .
N5 C12 1.349(7) .
N5 Zn1 2.124(4) 2_675
C1 C2 1.385(7) .
C2 C3 1.393(8) .
C3 C4 1.377(9) .
C4 C5 1.393(7) .
C5 C6 1.508(7) .
C7 C8 1.475(7) .
C9 C10 1.479(6) .
C11 C12 1.502(7) .
C12 C13 1.391(7) .
C13 C14 1.376(8) .
C14 C15 1.401(8) .
C15 C16 1.384(7) .
C17 C22 1.372(7) .
C17 C18 1.393(7) .
C18 C19 1.396(8) .
C19 C20 1.387(9) .
C20 C21 1.378(8) .
C21 C22 1.396(7) .
B1 F13 1.347(10) .
B1 F11 1.346(10) .
B1 F14 1.416(11) .
B1 F12 1.430(12) .
B2 F21 1.385(6) .
B2 F23 1.386(6) .
B2 F24 1.393(6) .
B2 F22 1.401(7) .
N30 C30 1.125(13) .
C30 C31 1.409(14) .
C41 C40 1.450(13) .
N40 C40 1.105(13) .
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_4
C8 N2 N3 C9 -0.5(5) . .
Zn1 N2 N3 C9 -170.7(3) . .
C8 N2 N3 Zn1 167.8(3) . 2_675
Zn1 N2 N3 Zn1 -2.3(6) . 2_675
C5 N1 C1 C2 -1.3(8) . .
Zn1 N1 C1 C2 178.3(4) . .
N1 C1 C2 C3 -0.5(8) . .
C1 C2 C3 C4 0.6(9) . .
C2 C3 C4 C5 1.1(9) . .
C1 N1 C5 C4 3.0(7) . .
Zn1 N1 C5 C4 -176.6(4) . .
C1 N1 C5 C6 -173.2(4) . .
Zn1 N1 C5 C6 7.3(6) . .
C3 C4 C5 N1 -2.9(8) . .
C3 C4 C5 C6 173.3(5) . .
N1 C5 C6 S1 -32.2(6) . .
C4 C5 C6 S1 151.6(4) . .
C7 S1 C6 C5 -64.2(4) . .
Zn1 S1 C6 C5 33.0(4) . .
C6 S1 C7 C8 110.2(4) . .
Zn1 S1 C7 C8 16.1(4) . .
N3 N2 C8 N4 0.4(5) . .
Zn1 N2 C8 N4 172.1(3) . .
N3 N2 C8 C7 178.4(5) . .
Zn1 N2 C8 C7 -9.8(6) . .
C9 N4 C8 N2 -0.1(5) . .
C17 N4 C8 N2 178.7(4) . .
C9 N4 C8 C7 -178.3(4) . .
C17 N4 C8 C7 0.5(7) . .
S1 C7 C8 N2 -7.7(7) . .
S1 C7 C8 N4 170.1(4) . .
N2 N3 C9 N4 0.5(5) . .
Zn1 N3 C9 N4 -169.1(3) 2_675 .
N2 N3 C9 C10 179.5(4) . .
Zn1 N3 C9 C10 10.0(6) 2_675 .
C8 N4 C9 N3 -0.2(5) . .
C17 N4 C9 N3 -179.0(4) . .
C8 N4 C9 C10 -179.3(4) . .
C17 N4 C9 C10 1.9(7) . .
N3 C9 C10 S2 8.0(7) . .
N4 C9 C10 S2 -173.1(3) . .
C11 S2 C10 C9 -108.8(4) . .
Zn1 S2 C10 C9 -15.6(4) 2_675 .
C10 S2 C11 C12 60.8(4) . .
Zn1 S2 C11 C12 -35.2(4) 2_675 .
C16 N5 C12 C13 -3.7(7) . .
Zn1 N5 C12 C13 170.9(4) 2_675 .
C16 N5 C12 C11 173.2(4) . .
Zn1 N5 C12 C11 -12.2(6) 2_675 .
S2 C11 C12 N5 37.3(6) . .
S2 C11 C12 C13 -145.7(4) . .
N5 C12 C13 C14 2.4(8) . .
C11 C12 C13 C14 -174.5(5) . .
C12 C13 C14 C15 0.5(8) . .
C13 C14 C15 C16 -2.0(8) . .
C12 N5 C16 C15 2.2(7) . .
Zn1 N5 C16 C15 -172.8(4) 2_675 .
C14 C15 C16 N5 0.7(8) . .
C8 N4 C17 C22 -114.0(5) . .
C9 N4 C17 C22 64.5(7) . .
C8 N4 C17 C18 63.9(7) . .
C9 N4 C17 C18 -117.5(5) . .
C22 C17 C18 C19 -0.5(8) . .
N4 C17 C18 C19 -178.5(5) . .
C17 C18 C19 C20 0.2(9) . .
C18 C19 C20 C21 0.1(9) . .
C19 C20 C21 C22 -0.1(9) . .
C18 C17 C22 C21 0.6(8) . .
N4 C17 C22 C21 178.4(5) . .
C20 C21 C22 C17 -0.3(9) . .
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1 PubChem 139188221
