#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/14/1551403.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_1551403
loop_
_publ_author_name
'Meghan B. Ward'
'Andreas Scheitler'
'Meng Yu'
'Laura Senft'
'Annika S. Zillmann'
'John D. Gorden'
'Dean D. Schwartz'
'Ivana Ivanovic-Burmazovic'
'Christian R. Goldsmith'
_publ_section_title
;
 Superoxide dismutase activity enabled by a redox-active ligand rather
 than metal
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1207
_journal_page_last               1212
_journal_paper_doi               10.1038/s41557-018-0137-1
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C28 H29 F3 N5 O5 S Zn, C F3 O3 S'
_chemical_formula_sum            'C29 H29 F6 N5 O8 S2 Zn'
_chemical_formula_weight         819.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 93.0950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9006(8)
_cell_length_b                   16.1130(9)
_cell_length_c                   17.2618(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    180
_cell_measurement_theta_max      24.378
_cell_measurement_theta_min      2.227
_cell_volume                     3860.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44087
_diffrn_reflns_theta_full        24.7232
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0569 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.9289. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4091
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1675.2908
_exptl_crystal_preparation       'Ether slow diffusion into acetonitrile'
_exptl_crystal_recrystallization_method 'Ether slow diffusion into acetonitrile'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.8121
_refine_diff_density_min         -0.4685
_refine_diff_density_rms         0.0978
_refine_ls_d_res_high            0.8497
_refine_ls_d_res_low             11.7708
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0523
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+4.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5447
_reflns_number_total             6574
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            41557_2018_137_MOESM24_ESM.cif
_cod_data_source_block           Goldsmith042415Zn_0m_a
_cod_database_code               1551403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b),
 C21(H21a,H21b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2a), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C27(H27)
2.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O2(H2)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Zn01 Zn 0.22437(2) 0.28055(2) 0.527376(19) 0.02164(11) Uani 1.000000 .
S1 S 0.09271(6) 0.26029(6) 0.36198(5) 0.0391(2) Uani 1.000000 .
F1 F -0.09018(18) 0.29222(17) 0.3512(2) 0.0958(11) Uani 1.000000 .
F2 F -0.0539(2) 0.1819(2) 0.4126(2) 0.1012(11) Uani 1.000000 .
F3 F -0.0502(2) 0.18430(19) 0.29065(19) 0.0945(10) Uani 1.000000 .
O1 O 0.38299(18) 0.47944(16) 0.72438(15) 0.0469(7) Uani 1.000000 .
H1 H 0.3820(16) 0.523(3) 0.764(2) 0.0704(10) Uiso 1.000000 GR
O2 O 0.71161(18) 0.29039(19) 0.76971(16) 0.0568(8) Uani 1.000000 .
H2 H 0.7178(19) 0.249(3) 0.727(3) 0.0852(12) Uiso 1.000000 GR
O3 O 0.10113(16) 0.30613(15) 0.43425(13) 0.0374(6) Uani 1.000000 .
O4 O 0.1052(3) 0.3071(2) 0.29396(17) 0.0804(10) Uani 1.000000 .
O5 O 0.1442(2) 0.1833(2) 0.36542(19) 0.0751(10) Uani 1.000000 .
N1 N 0.31895(17) 0.31396(16) 0.44375(13) 0.0245(6) Uani 1.000000 .
N2 N 0.30995(17) 0.16166(16) 0.51298(14) 0.0259(6) Uani 1.000000 .
N3 N 0.13028(18) 0.19210(17) 0.56832(15) 0.0293(6) Uani 1.000000 .
N4 N 0.32431(17) 0.28926(15) 0.63303(13) 0.0219(5) Uani 1.000000 .
N5 N 0.17520(17) 0.38694(15) 0.58443(13) 0.0234(6) Uani 1.000000 .
C1 C 0.3337(2) 0.3929(2) 0.42301(18) 0.0332(8) Uani 1.000000 .
H1a H 0.2947(2) 0.4352(2) 0.44351(18) 0.0398(9) Uiso 1.000000 R
C2 C 0.4035(3) 0.4151(2) 0.3729(2) 0.0431(9) Uani 1.000000 .
H2a H 0.4126(3) 0.4716(2) 0.3591(2) 0.0518(11) Uiso 1.000000 R
C3 C 0.4595(3) 0.3536(3) 0.3435(2) 0.0476(10) Uani 1.000000 .
H3 H 0.5081(3) 0.3670(3) 0.3090(2) 0.0571(12) Uiso 1.000000 R
C4 C 0.4448(2) 0.2726(2) 0.36451(19) 0.0381(9) Uani 1.000000 .
H4 H 0.4837(2) 0.2297(2) 0.34493(19) 0.0458(10) Uiso 1.000000 R
C5 C 0.3732(2) 0.2536(2) 0.41428(17) 0.0264(7) Uani 1.000000 .
C6 C 0.3497(2) 0.1655(2) 0.43554(17) 0.0282(7) Uani 1.000000 .
H6a H 0.4087(2) 0.1312(2) 0.43520(17) 0.0338(9) Uiso 1.000000 R
H6b H 0.3022(2) 0.1425(2) 0.39648(17) 0.0338(9) Uiso 1.000000 R
C7 C 0.2452(2) 0.0907(2) 0.5221(2) 0.0334(8) Uani 1.000000 .
H7a H 0.2296(2) 0.0662(2) 0.4704(2) 0.0401(9) Uiso 1.000000 R
H7b H 0.2797(2) 0.0480(2) 0.5541(2) 0.0401(9) Uiso 1.000000 R
C8 C 0.1525(2) 0.1117(2) 0.55906(18) 0.0310(8) Uani 1.000000 .
C9 C 0.0902(3) 0.0495(2) 0.5792(2) 0.0451(9) Uani 1.000000 .
H9 H 0.1071(3) -0.0070(2) 0.5723(2) 0.0541(11) Uiso 1.000000 R
C10 C 0.0039(3) 0.0695(3) 0.6092(2) 0.0530(11) Uani 1.000000 .
H10 H -0.0396(3) 0.0272(3) 0.6229(2) 0.0636(13) Uiso 1.000000 R
C11 C -0.0188(3) 0.1514(3) 0.6192(2) 0.0507(10) Uani 1.000000 .
H11 H -0.0780(3) 0.1667(3) 0.6402(2) 0.0608(13) Uiso 1.000000 R
C12 C 0.0459(2) 0.2112(2) 0.5982(2) 0.0402(9) Uani 1.000000 .
H12 H 0.0301(2) 0.2680(2) 0.6052(2) 0.0483(11) Uiso 1.000000 R
C13 C 0.3898(2) 0.1647(2) 0.57371(18) 0.0303(7) Uani 1.000000 .
H13a H 0.4132(2) 0.1077(2) 0.58464(18) 0.0363(9) Uiso 1.000000 R
H13b H 0.4439(2) 0.1971(2) 0.55411(18) 0.0363(9) Uiso 1.000000 R
C14 C 0.3587(2) 0.20355(18) 0.64800(17) 0.0264(7) Uani 1.000000 .
H14a H 0.4137(2) 0.20438(18) 0.68692(17) 0.0317(8) Uiso 1.000000 R
H14b H 0.3065(2) 0.17007(18) 0.66916(17) 0.0317(8) Uiso 1.000000 R
C15 C 0.2607(2) 0.3188(2) 0.69281(16) 0.0247(7) Uani 1.000000 .
H15a H 0.2208(2) 0.2721(2) 0.71013(16) 0.0296(8) Uiso 1.000000 R
H15b H 0.3002(2) 0.3393(2) 0.73825(16) 0.0296(8) Uiso 1.000000 R
C16 C 0.1963(2) 0.38747(19) 0.66136(17) 0.0242(7) Uani 1.000000 .
C17 C 0.1601(2) 0.4475(2) 0.70909(19) 0.0324(8) Uani 1.000000 .
H17 H 0.1749(2) 0.4461(2) 0.76344(19) 0.0388(9) Uiso 1.000000 R
C18 C 0.1024(2) 0.5094(2) 0.6771(2) 0.0358(8) Uani 1.000000 .
H18 H 0.0767(2) 0.5509(2) 0.7091(2) 0.0429(10) Uiso 1.000000 R
C19 C 0.0823(2) 0.5103(2) 0.5979(2) 0.0361(8) Uani 1.000000 .
H19 H 0.0437(2) 0.5531(2) 0.5744(2) 0.0433(10) Uiso 1.000000 R
C20 C 0.1193(2) 0.4482(2) 0.55357(19) 0.0312(8) Uani 1.000000 .
H20 H 0.1048(2) 0.4484(2) 0.49916(19) 0.0374(9) Uiso 1.000000 R
C21 C 0.4038(2) 0.3494(2) 0.61972(16) 0.0249(7) Uani 1.000000 .
H21a H 0.4395(2) 0.3292(2) 0.57534(16) 0.0299(8) Uiso 1.000000 R
H21b H 0.3743(2) 0.4032(2) 0.60415(16) 0.0299(8) Uiso 1.000000 R
C22 C 0.4762(2) 0.36524(19) 0.68704(17) 0.0245(7) Uani 1.000000 .
C23 C 0.4630(2) 0.43094(19) 0.73796(18) 0.0281(7) Uani 1.000000 .
C24 C 0.5319(2) 0.4475(2) 0.79769(19) 0.0334(8) Uani 1.000000 .
H24 H 0.5220(2) 0.4916(2) 0.83287(19) 0.0401(9) Uiso 1.000000 R
C25 C 0.6142(2) 0.4001(2) 0.80587(19) 0.0337(8) Uani 1.000000 .
H25 H 0.6609(2) 0.4119(2) 0.84658(19) 0.0404(9) Uiso 1.000000 R
C26 C 0.6293(2) 0.3360(2) 0.75577(18) 0.0319(8) Uani 1.000000 .
C27 C 0.5606(2) 0.3188(2) 0.69628(18) 0.0302(7) Uani 1.000000 .
H27 H 0.5715(2) 0.2746(2) 0.66137(18) 0.0362(9) Uiso 1.000000 R
C28 C -0.0323(3) 0.2274(3) 0.3548(3) 0.0530(11) Uani 1.000000 .
S2 S 0.69935(6) 0.11297(5) 0.62932(5) 0.0337(2) Uani 1.000000 .
F4 F 0.73885(16) 0.12789(16) 0.48436(12) 0.0571(6) Uani 1.000000 .
F5 F 0.61406(16) 0.19753(14) 0.51512(13) 0.0570(6) Uani 1.000000 .
F6 F 0.60473(16) 0.06529(15) 0.50225(13) 0.0581(6) Uani 1.000000 .
O6 O 0.60912(17) 0.10693(15) 0.66613(14) 0.0433(6) Uani 1.000000 .
O7 O 0.75150(17) 0.18796(16) 0.64788(16) 0.0469(6) Uani 1.000000 .
O8 O 0.7558(2) 0.03930(16) 0.62947(14) 0.0495(7) Uani 1.000000 .
C29 C 0.6624(3) 0.1267(2) 0.5274(2) 0.0410(9) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Zn01 O3 86.78(9) . .
N2 Zn01 O3 116.38(8) . .
N2 Zn01 N1 77.75(10) . .
N3 Zn01 O3 84.44(9) . .
N3 Zn01 N1 147.80(10) . .
N3 Zn01 N2 78.62(10) . .
N4 Zn01 O3 162.93(8) . .
N4 Zn01 N1 99.32(9) . .
N4 Zn01 N2 80.59(9) . .
N4 Zn01 N3 98.05(9) . .
N5 Zn01 O3 86.18(9) . .
N5 Zn01 N1 110.33(10) . .
N5 Zn01 N2 156.88(9) . .
N5 Zn01 N3 99.93(10) . .
N5 Zn01 N4 76.76(9) . .
O4 S1 O3 115.80(18) . .
O5 S1 O3 112.90(16) . .
O5 S1 O4 114.4(2) . .
C28 S1 O3 103.89(17) . .
C28 S1 O4 105.0(2) . .
C28 S1 O5 102.97(19) . .
C23 O1 H1 109.5 . .
C26 O2 H2 109.5 . .
S1 O3 Zn01 121.85(13) . .
C1 N1 Zn01 122.9(2) . .
C5 N1 Zn01 117.6(2) . .
C5 N1 C1 119.2(3) . .
C6 N2 Zn01 106.66(18) . .
C7 N2 Zn01 108.44(18) . .
C7 N2 C6 113.1(2) . .
C13 N2 Zn01 105.66(17) . .
C13 N2 C6 109.7(2) . .
C13 N2 C7 112.9(3) . .
C8 N3 Zn01 117.8(2) . .
C12 N3 Zn01 123.4(2) . .
C12 N3 C8 118.6(3) . .
C14 N4 Zn01 105.34(17) . .
C15 N4 Zn01 102.80(16) . .
C15 N4 C14 112.3(2) . .
C21 N4 Zn01 110.28(16) . .
C21 N4 C14 113.4(2) . .
C21 N4 C15 112.0(2) . .
C16 N5 Zn01 114.05(19) . .
C20 N5 Zn01 127.2(2) . .
C20 N5 C16 118.4(3) . .
H1a C1 N1 118.79(18) . .
C2 C1 N1 122.4(3) . .
C2 C1 H1a 118.8(2) . .
H2a C2 C1 120.8(2) . .
C3 C2 C1 118.4(4) . .
C3 C2 H2a 120.8(2) . .
H3 C3 C2 120.2(2) . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2(2) . .
H4 C4 C3 120.1(2) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1(2) . .
C4 C5 N1 120.7(3) . .
C6 C5 N1 117.0(3) . .
C6 C5 C4 122.2(3) . .
C5 C6 N2 111.0(2) . .
H6a C6 N2 109.44(15) . .
H6a C6 C5 109.44(16) . .
H6b C6 N2 109.44(15) . .
H6b C6 C5 109.44(16) . .
H6b C6 H6a 108.0 . .
H7a C7 N2 108.64(16) . .
H7b C7 N2 108.64(16) . .
H7b C7 H7a 107.6 . .
C8 C7 N2 114.5(3) . .
C8 C7 H7a 108.64(17) . .
C8 C7 H7b 108.64(18) . .
C7 C8 N3 118.2(3) . .
C9 C8 N3 121.3(3) . .
C9 C8 C7 120.4(3) . .
H9 C9 C8 120.1(2) . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1(2) . .
H10 C10 C9 120.4(2) . .
C11 C10 C9 119.1(4) . .
C11 C10 H10 120.4(2) . .
H11 C11 C10 120.6(2) . .
C12 C11 C10 118.8(4) . .
C12 C11 H11 120.6(2) . .
C11 C12 N3 122.4(4) . .
H12 C12 N3 118.8(2) . .
H12 C12 C11 118.8(2) . .
H13a C13 N2 109.19(16) . .
H13b C13 N2 109.19(17) . .
H13b C13 H13a 107.9 . .
C14 C13 N2 112.1(2) . .
C14 C13 H13a 109.19(16) . .
C14 C13 H13b 109.19(18) . .
C13 C14 N4 110.1(2) . .
H14a C14 N4 109.65(14) . .
H14a C14 C13 109.65(16) . .
H14b C14 N4 109.65(16) . .
H14b C14 C13 109.65(18) . .
H14b C14 H14a 108.2 . .
H15a C15 N4 109.52(16) . .
H15b C15 N4 109.52(14) . .
H15b C15 H15a 108.1 . .
C16 C15 N4 110.6(2) . .
C16 C15 H15a 109.52(16) . .
C16 C15 H15b 109.52(16) . .
C15 C16 N5 116.4(2) . .
C17 C16 N5 121.7(3) . .
C17 C16 C15 121.9(3) . .
H17 C17 C16 120.33(19) . .
C18 C17 C16 119.3(3) . .
C18 C17 H17 120.33(19) . .
H18 C18 C17 120.39(19) . .
C19 C18 C17 119.2(3) . .
C19 C18 H18 120.39(19) . .
H19 C19 C18 120.63(19) . .
C20 C19 C18 118.7(3) . .
C20 C19 H19 120.6(2) . .
C19 C20 N5 122.5(3) . .
H20 C20 N5 118.74(17) . .
H20 C20 C19 118.74(19) . .
H21a C21 N4 108.02(15) . .
H21b C21 N4 108.02(15) . .
H21b C21 H21a 107.3 . .
C22 C21 N4 117.1(2) . .
C22 C21 H21a 108.02(16) . .
C22 C21 H21b 108.02(17) . .
C23 C22 C21 120.4(3) . .
C27 C22 C21 121.1(3) . .
C27 C22 C23 118.3(3) . .
C22 C23 O1 117.3(3) . .
C24 C23 O1 122.4(3) . .
C24 C23 C22 120.2(3) . .
H24 C24 C23 119.88(19) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.88(19) . .
H25 C25 C24 119.72(19) . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.72(18) . .
C25 C26 O2 116.7(3) . .
C27 C26 O2 123.8(3) . .
C27 C26 C25 119.6(3) . .
C26 C27 C22 121.1(3) . .
H27 C27 C22 119.43(18) . .
H27 C27 C26 119.43(19) . .
F1 C28 S1 110.6(3) . .
F2 C28 S1 112.1(3) . .
F2 C28 F1 108.7(4) . .
F3 C28 S1 110.3(3) . .
F3 C28 F1 106.9(4) . .
F3 C28 F2 108.0(4) . .
O7 S2 O6 113.55(15) . .
O8 S2 O6 115.89(16) . .
O8 S2 O7 115.43(16) . .
C29 S2 O6 103.14(15) . .
C29 S2 O7 103.08(17) . .
C29 S2 O8 103.32(16) . .
F4 C29 S2 110.4(2) . .
F5 C29 S2 111.8(3) . .
F5 C29 F4 108.0(3) . .
F6 C29 S2 111.0(2) . .
F6 C29 F4 108.3(3) . .
F6 C29 F5 107.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O3 2.322(2) .
Zn01 N1 2.075(2) .
Zn01 N2 2.276(2) .
Zn01 N3 2.084(3) .
Zn01 N4 2.237(2) .
Zn01 N5 2.109(2) .
S1 O3 1.449(2) .
S1 O4 1.414(3) .
S1 O5 1.432(3) .
S1 C28 1.815(4) .
F1 C28 1.317(5) .
F2 C28 1.287(5) .
F3 C28 1.320(5) .
O1 H1 0.98(5) .
O1 C23 1.369(4) .
O2 H2 1.01(5) .
O2 C26 1.370(4) .
N1 C1 1.341(4) .
N1 C5 1.348(4) .
N2 C6 1.475(4) .
N2 C7 1.468(4) .
N2 C13 1.486(4) .
N3 C8 1.343(4) .
N3 C12 1.343(4) .
N4 C14 1.480(4) .
N4 C15 1.473(4) .
N4 C21 1.498(4) .
N5 C16 1.344(4) .
N5 C20 1.348(4) .
C1 H1a 0.9500 .
C1 C2 1.381(5) .
C2 H2a 0.9500 .
C2 C3 1.375(6) .
C3 H3 0.9500 .
C3 C4 1.373(5) .
C4 H4 0.9500 .
C4 C5 1.384(5) .
C5 C6 1.506(5) .
C6 H6a 0.9900 .
C6 H6b 0.9900 .
C7 H7a 0.9900 .
C7 H7b 0.9900 .
C7 C8 1.507(5) .
C8 C9 1.381(5) .
C9 H9 0.9500 .
C9 C10 1.370(5) .
C10 H10 0.9500 .
C10 C11 1.370(6) .
C11 H11 0.9500 .
C11 C12 1.380(5) .
C12 H12 0.9500 .
C13 H13a 0.9900 .
C13 H13b 0.9900 .
C13 C14 1.511(4) .
C14 H14a 0.9900 .
C14 H14b 0.9900 .
C15 H15a 0.9900 .
C15 H15b 0.9900 .
C15 C16 1.507(4) .
C16 C17 1.383(4) .
C17 H17 0.9500 .
C17 C18 1.376(5) .
C18 H18 0.9500 .
C18 C19 1.380(5) .
C19 H19 0.9500 .
C19 C20 1.376(5) .
C20 H20 0.9500 .
C21 H21a 0.9900 .
C21 H21b 0.9900 .
C21 C22 1.517(4) .
C22 C23 1.394(4) .
C22 C27 1.394(4) .
C23 C24 1.394(4) .
C24 H24 0.9500 .
C24 C25 1.376(5) .
C25 H25 0.9500 .
C25 C26 1.371(5) .
C26 C27 1.392(4) .
C27 H27 0.9500 .
S2 O6 1.440(2) .
S2 O7 1.436(3) .
S2 O8 1.423(3) .
S2 C29 1.819(4) .
F4 C29 1.330(4) .
F5 C29 1.335(4) .
F6 C29 1.331(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302888
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.500 0.000 0.000 377.6 79.4
2 -0.500 0.500 0.500 377.6 79.4
