#------------------------------------------------------------------------------
#$Date: 2024-10-04 01:09:57 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572758.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_1572758
loop_
_publ_author_name
'Anju, B. S.'
'Nair, Neeraja R.'
'Rajput, Janavi'
'Bertke, Jeffery A.'
'Mondal, Bhaskar'
'Kundu, Subrata'
_publ_section_title
;
 Role of Ancillary Ligands in S-nitrosothiol and NO Generation from
 Nitrite-Thiol Interactions at Mononuclear Zinc(II) Sites
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04853A
_journal_year                    2024
_chemical_formula_moiety         'C31 H30 F3 N6 O3 S Zn, C F3 O3 S'
_chemical_formula_sum            'C32 H30 F6 N6 O6 S2 Zn'
_chemical_formula_weight         838.11
_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
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                109.731(7)
_cell_angle_beta                 90.608(8)
_cell_angle_gamma                91.289(8)
_cell_formula_units_Z            2
_cell_length_a                   9.554(3)
_cell_length_b                   12.332(3)
_cell_length_c                   16.893(4)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.47
_cell_volume                     1872.7(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59165
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.959
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9557
_refine_ls_number_restraints     1086
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6597
_reflns_number_total             9557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04853a2.cif
_cod_data_source_block           abs1370_sq
_cod_original_cell_volume        1872.5(8)
_cod_database_code               1572758
_shelx_shelxl_version_number     2019/1
_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   0.947
_shelx_estimated_absorpt_t_max   0.963
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
Zn1 Zn 0.49509(3) 0.26096(2) 0.70295(2) 0.02662(9) Uani 1 1 d . . . . .
O1 O 0.6710(2) 0.26254(18) 0.63002(13) 0.0321(5) Uani 0.752(2) 1 d D U P A 1
O2 O 0.6641(8) 0.2423(6) 0.4820(3) 0.0386(13) Uani 0.752(2) 1 d D U P A 1
O3 O 0.6341(2) 0.07452(18) 0.52477(15) 0.0393(6) Uani 0.752(2) 1 d D U P A 1
S1 S 0.69122(17) 0.18939(12) 0.54336(10) 0.0262(3) Uani 0.752(2) 1 d D U P A 1
C31 C 0.8793(4) 0.1724(3) 0.5416(2) 0.0419(9) Uani 0.752(2) 1 d D U P A 1
F1 F 0.9461(2) 0.2731(2) 0.55838(15) 0.0577(7) Uani 0.752(2) 1 d D U P A 1
F2 F 0.9168(3) 0.1055(3) 0.46480(16) 0.0702(9) Uani 0.752(2) 1 d D U P A 1
F3 F 0.9222(5) 0.1256(6) 0.5963(3) 0.0580(12) Uani 0.752(2) 1 d D U P A 1
O1B O 0.7581(8) 0.3333(5) 0.6127(5) 0.050(2) Uani 0.248(2) 1 d D U P A 2
O2B O 0.657(2) 0.2269(19) 0.4739(8) 0.036(4) Uani 0.248(2) 1 d D U P A 2
O3B O 0.6034(6) 0.1690(5) 0.5934(4) 0.0294(14) Uani 0.248(2) 1 d D U P A 2
S1B S 0.7014(6) 0.2283(4) 0.5550(4) 0.0332(11) Uani 0.248(2) 1 d D U P A 2
C31B C 0.8463(9) 0.1296(7) 0.5341(6) 0.046(2) Uani 0.248(2) 1 d D U P A 2
F1B F 0.8071(7) 0.0271(5) 0.4789(4) 0.0466(16) Uani 0.248(2) 1 d D U P A 2
F2B F 0.9515(8) 0.1698(8) 0.5006(7) 0.079(2) Uani 0.248(2) 1 d D U P A 2
F3B F 0.8843(15) 0.1129(18) 0.6046(9) 0.058(3) Uani 0.248(2) 1 d D U P A 2
O4 O 0.9482(10) 0.8010(6) 0.8976(6) 0.071(2) Uani 0.69(3) 1 d D U P B 1
O5 O 0.7648(10) 0.7376(9) 0.7913(6) 0.050(2) Uani 0.69(3) 1 d D U P B 1
O6 O 0.7956(10) 0.6347(10) 0.8897(6) 0.0551(17) Uani 0.69(3) 1 d D U P B 1
S2 S 0.8587(6) 0.7068(5) 0.8473(3) 0.0446(9) Uani 0.69(3) 1 d D U P B 1
C32 C 0.9769(7) 0.6087(5) 0.7753(4) 0.0451(13) Uani 0.69(3) 1 d D U P B 1
F4 F 1.0374(9) 0.6518(6) 0.7204(5) 0.0665(15) Uani 0.69(3) 1 d D U P B 1
F5 F 0.9087(10) 0.5130(6) 0.7292(6) 0.0561(15) Uani 0.69(3) 1 d D U P B 1
F6 F 1.0809(9) 0.5780(8) 0.8153(7) 0.0736(18) Uani 0.69(3) 1 d D U P B 1
O4B O 0.9621(17) 0.8159(11) 0.8786(11) 0.051(3) Uani 0.31(3) 1 d D U P B 2
O5B O 0.7734(19) 0.722(2) 0.7798(12) 0.037(3) Uani 0.31(3) 1 d D U P B 2
O6B O 0.816(2) 0.6650(15) 0.9026(9) 0.043(3) Uani 0.31(3) 1 d D U P B 2
S2B S 0.8711(13) 0.7157(10) 0.8436(7) 0.0378(15) Uani 0.31(3) 1 d D U P B 2
C32B C 0.9947(16) 0.6090(11) 0.7851(9) 0.045(2) Uani 0.31(3) 1 d D U P B 2
F4B F 1.0779(19) 0.6568(14) 0.7413(11) 0.067(3) Uani 0.31(3) 1 d D U P B 2
F5B F 0.937(2) 0.5159(14) 0.7310(13) 0.062(3) Uani 0.31(3) 1 d D U P B 2
F6B F 1.0787(17) 0.5799(16) 0.8373(12) 0.053(3) Uani 0.31(3) 1 d D U P B 2
N1 N 0.4646(2) 0.39507(18) 0.81124(13) 0.0373(5) Uani 1 1 d . . . . .
N2 N 0.4735(2) 0.50465(18) 0.80836(14) 0.0426(5) Uani 1 1 d . . . . .
N3 N 0.4152(2) 0.36844(16) 0.62906(13) 0.0304(4) Uani 1 1 d . . . . .
N4 N 0.32775(19) 0.15444(16) 0.69660(12) 0.0284(4) Uani 1 1 d . . . . .
N5 N 0.3475(2) 0.04497(16) 0.69508(12) 0.0305(4) Uani 1 1 d . . . . .
N6 N 0.62625(19) 0.15697(16) 0.75712(11) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.4029(3) 0.4034(3) 0.88375(17) 0.0474(7) Uani 1 1 d . . . . .
C2 C 0.3743(3) 0.5192(3) 0.92599(19) 0.0609(9) Uani 1 1 d . . . . .
H2 H 0.331390 0.549222 0.979174 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4184(3) 0.5808(3) 0.8780(2) 0.0575(8) Uani 1 1 d . . . . .
C4 C 0.3770(3) 0.3014(3) 0.90969(18) 0.0630(9) Uani 1 1 d . . . . .
H4A H 0.305468 0.250696 0.872419 0.094 Uiso 1 1 calc R U . . .
H4B H 0.344371 0.326604 0.967739 0.094 Uiso 1 1 calc R U . . .
H4C H 0.463996 0.259567 0.906069 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4134(4) 0.7064(3) 0.8918(2) 0.0868(13) Uani 1 1 d . . . . .
H5A H 0.508685 0.737361 0.891575 0.130 Uiso 1 1 calc R U . . .
H5B H 0.370867 0.745929 0.946156 0.130 Uiso 1 1 calc R U . . .
H5C H 0.357332 0.718506 0.846746 0.130 Uiso 1 1 calc R U . . .
C6 C 0.5390(3) 0.5231(2) 0.73740(19) 0.0450(7) Uani 1 1 d . . . . .
H6A H 0.628769 0.482471 0.726621 0.054 Uiso 1 1 calc R U . . .
H6B H 0.560157 0.606426 0.751046 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4483(3) 0.4810(2) 0.65927(18) 0.0394(6) Uani 1 1 d . . . . .
C8 C 0.4053(3) 0.5577(2) 0.6196(2) 0.0532(8) Uani 1 1 d . . . . .
H8 H 0.430446 0.637297 0.643194 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3279(4) 0.5187(3) 0.5476(2) 0.0578(8) Uani 1 1 d . . . . .
H9 H 0.296980 0.570991 0.521173 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2933(3) 0.4008(2) 0.51207(18) 0.0433(6) Uani 1 1 d . . . . .
C11 C 0.2181(3) 0.3530(3) 0.43436(19) 0.0547(8) Uani 1 1 d . . . . .
H11 H 0.186883 0.402466 0.405579 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1907(3) 0.2392(3) 0.40105(18) 0.0485(7) Uani 1 1 d . . . . .
H12 H 0.139982 0.208647 0.349236 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2369(3) 0.1655(2) 0.44295(16) 0.0368(6) Uani 1 1 d . . . . .
H13 H 0.217809 0.084955 0.418949 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3092(2) 0.2080(2) 0.51786(15) 0.0310(5) Uani 1 1 d . . . . .
H14 H 0.339203 0.156653 0.545384 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3397(2) 0.3268(2) 0.55465(15) 0.0300(5) Uani 1 1 d . . . . .
C16 C 0.1943(3) 0.1779(2) 0.71903(15) 0.0352(6) Uani 1 1 d . . . . .
C17 C 0.1304(3) 0.0824(2) 0.73112(17) 0.0428(6) Uani 1 1 d . . . . .
H17 H 0.036369 0.076055 0.747162 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2291(3) -0.0010(2) 0.71543(15) 0.0373(6) Uani 1 1 d . . . . .
C19 C 0.1338(3) 0.2921(2) 0.72990(19) 0.0462(7) Uani 1 1 d . . . . .
H19A H 0.175781 0.350128 0.780003 0.069 Uiso 1 1 calc R U . . .
H19B H 0.032299 0.287611 0.736555 0.069 Uiso 1 1 calc R U . . .
H19C H 0.153545 0.313669 0.680294 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2191(3) -0.1210(2) 0.7180(2) 0.0550(8) Uani 1 1 d . . . . .
H20A H 0.223472 -0.176263 0.660687 0.083 Uiso 1 1 calc R U . . .
H20B H 0.130146 -0.132136 0.742983 0.083 Uiso 1 1 calc R U . . .
H20C H 0.296998 -0.133083 0.751982 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4821(2) -0.00652(19) 0.67009(15) 0.0302(5) Uani 1 1 d . . . . .
H21A H 0.509983 0.005028 0.617151 0.036 Uiso 1 1 calc R U . . .
H21B H 0.473268 -0.090513 0.659042 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5956(2) 0.04471(19) 0.73680(15) 0.0304(5) Uani 1 1 d . . . . .
C23 C 0.6657(3) -0.0261(2) 0.77196(17) 0.0447(7) Uani 1 1 d . . . . .
H23 H 0.642887 -0.106179 0.754211 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7671(3) 0.0196(2) 0.83177(19) 0.0535(8) Uani 1 1 d . . . . .
H24 H 0.814078 -0.028432 0.856545 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8023(3) 0.1375(2) 0.85697(16) 0.0378(6) Uani 1 1 d . . . . .
C26 C 0.9066(3) 0.1911(2) 0.91889(18) 0.0470(7) Uani 1 1 d . . . . .
H26 H 0.952519 0.146897 0.947266 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9423(3) 0.3043(2) 0.93849(17) 0.0425(6) Uani 1 1 d . . . . .
H27 H 1.011687 0.339132 0.980690 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8760(3) 0.3697(2) 0.89597(16) 0.0361(6) Uani 1 1 d . . . . .
H28 H 0.902532 0.448520 0.908710 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7734(2) 0.3213(2) 0.83633(15) 0.0313(5) Uani 1 1 d . . . . .
H29 H 0.729858 0.366771 0.808093 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7318(2) 0.2046(2) 0.81651(14) 0.0274(5) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
N4 Zn1 N1 103.32(8) . . ?
N4 Zn1 O1 136.76(8) . . ?
N1 Zn1 O1 119.92(9) . . ?
N4 Zn1 O3B 101.70(16) . . ?
N1 Zn1 O3B 154.98(17) . . ?
N4 Zn1 N6 90.63(7) . . ?
N1 Zn1 N6 97.73(8) . . ?
O1 Zn1 N6 84.29(8) . . ?
O3B Zn1 N6 81.60(17) . . ?
N4 Zn1 N3 101.28(7) . . ?
N1 Zn1 N3 89.28(8) . . ?
O1 Zn1 N3 80.19(8) . . ?
O3B Zn1 N3 86.18(17) . . ?
N6 Zn1 N3 164.45(7) . . ?
S1 O1 Zn1 126.33(14) . . ?
O2 S1 O3 115.8(3) . . ?
O2 S1 O1 115.0(3) . . ?
O3 S1 O1 113.20(17) . . ?
O2 S1 C31 104.5(3) . . ?
O3 S1 C31 104.47(18) . . ?
O1 S1 C31 101.67(17) . . ?
F3 C31 F1 108.0(4) . . ?
F3 C31 F2 108.5(4) . . ?
F1 C31 F2 107.5(3) . . ?
F3 C31 S1 112.1(3) . . ?
F1 C31 S1 110.9(2) . . ?
F2 C31 S1 109.6(3) . . ?
S1B O3B Zn1 120.8(4) . . ?
O2B S1B O1B 118.2(10) . . ?
O2B S1B O3B 113.6(10) . . ?
O1B S1B O3B 113.3(5) . . ?
O2B S1B C31B 104.3(9) . . ?
O1B S1B C31B 104.6(5) . . ?
O3B S1B C31B 100.2(4) . . ?
F3B C31B F2B 112.1(10) . . ?
F3B C31B F1B 107.4(11) . . ?
F2B C31B F1B 107.1(8) . . ?
F3B C31B S1B 109.4(9) . . ?
F2B C31B S1B 110.3(7) . . ?
F1B C31B S1B 110.6(6) . . ?
O4 S2 O6 116.7(4) . . ?
O4 S2 O5 113.7(4) . . ?
O6 S2 O5 114.5(5) . . ?
O4 S2 C32 104.4(4) . . ?
O6 S2 C32 102.3(3) . . ?
O5 S2 C32 102.8(4) . . ?
F5 C32 F6 107.3(5) . . ?
F5 C32 F4 106.0(5) . . ?
F6 C32 F4 106.1(5) . . ?
F5 C32 S2 110.6(4) . . ?
F6 C32 S2 112.3(4) . . ?
F4 C32 S2 114.1(4) . . ?
O5B S2B O6B 115.5(9) . . ?
O5B S2B O4B 115.1(9) . . ?
O6B S2B O4B 115.9(8) . . ?
O5B S2B C32B 103.5(8) . . ?
O6B S2B C32B 102.4(7) . . ?
O4B S2B C32B 101.3(7) . . ?
F5B C32B F6B 109.5(10) . . ?
F5B C32B F4B 107.0(10) . . ?
F6B C32B F4B 106.2(9) . . ?
F5B C32B S2B 114.5(9) . . ?
F6B C32B S2B 110.6(8) . . ?
F4B C32B S2B 108.8(8) . . ?
C1 N1 N2 106.2(2) . . ?
C1 N1 Zn1 133.3(2) . . ?
N2 N1 Zn1 118.17(16) . . ?
C3 N2 N1 110.8(3) . . ?
C3 N2 C6 130.3(3) . . ?
N1 N2 C6 118.8(2) . . ?
C7 N3 C15 118.3(2) . . ?
C7 N3 Zn1 116.53(17) . . ?
C15 N3 Zn1 125.17(15) . . ?
C16 N4 N5 106.12(19) . . ?
C16 N4 Zn1 130.69(16) . . ?
N5 N4 Zn1 119.87(14) . . ?
C18 N5 N4 111.0(2) . . ?
C18 N5 C21 129.9(2) . . ?
N4 N5 C21 119.03(18) . . ?
C22 N6 C30 118.20(19) . . ?
C22 N6 Zn1 118.59(15) . . ?
C30 N6 Zn1 123.00(14) . . ?
N1 C1 C2 108.5(3) . . ?
N1 C1 C4 121.9(3) . . ?
C2 C1 C4 129.6(3) . . ?
C3 C2 C1 108.1(3) . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 C5 131.0(3) . . ?
N2 C3 C5 122.6(3) . . ?
N2 C6 C7 112.3(2) . . ?
N3 C7 C8 122.5(3) . . ?
N3 C7 C6 117.3(2) . . ?
C8 C7 C6 120.2(2) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 119.8(3) . . ?
C9 C10 C15 117.9(3) . . ?
C9 C10 C11 122.8(3) . . ?
C15 C10 C11 119.2(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 119.8(3) . . ?
C14 C13 C12 120.9(3) . . ?
C13 C14 C15 120.8(2) . . ?
N3 C15 C14 120.3(2) . . ?
N3 C15 C10 121.5(2) . . ?
C14 C15 C10 118.2(2) . . ?
N4 C16 C17 109.4(2) . . ?
N4 C16 C19 122.2(2) . . ?
C17 C16 C19 128.4(2) . . ?
C18 C17 C16 106.9(2) . . ?
N5 C18 C17 106.6(2) . . ?
N5 C18 C20 123.0(3) . . ?
C17 C18 C20 130.4(2) . . ?
N5 C21 C22 112.30(19) . . ?
N6 C22 C23 122.8(2) . . ?
N6 C22 C21 117.4(2) . . ?
C23 C22 C21 119.7(2) . . ?
C24 C23 C22 119.8(2) . . ?
C23 C24 C25 120.0(2) . . ?
C24 C25 C30 117.8(2) . . ?
C24 C25 C26 123.2(2) . . ?
C30 C25 C26 119.0(2) . . ?
C27 C26 C25 121.3(2) . . ?
C26 C27 C28 119.5(2) . . ?
C29 C28 C27 120.9(2) . . ?
C28 C29 C30 120.6(2) . . ?
N6 C30 C29 120.2(2) . . ?
N6 C30 C25 121.3(2) . . ?
C29 C30 C25 118.5(2) . . ?
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
Zn1 N4 2.0248(19) . ?
Zn1 N1 2.039(2) . ?
Zn1 O1 2.098(2) . ?
Zn1 O3B 2.112(6) . ?
Zn1 N6 2.2119(18) . ?
Zn1 N3 2.2450(19) . ?
O1 S1 1.455(3) . ?
O2 S1 1.424(4) . ?
O3 S1 1.437(2) . ?
S1 C31 1.813(4) . ?
C31 F3 1.311(4) . ?
C31 F1 1.324(4) . ?
C31 F2 1.339(4) . ?
O1B S1B 1.424(6) . ?
O2B S1B 1.423(8) . ?
O3B S1B 1.461(6) . ?
S1B C31B 1.822(8) . ?
C31B F3B 1.323(8) . ?
C31B F2B 1.326(8) . ?
C31B F1B 1.336(8) . ?
O4 S2 1.441(4) . ?
O5 S2 1.444(4) . ?
O6 S2 1.442(4) . ?
S2 C32 1.822(5) . ?
C32 F5 1.326(4) . ?
C32 F6 1.328(5) . ?
C32 F4 1.344(5) . ?
O4B S2B 1.442(7) . ?
O5B S2B 1.440(7) . ?
O6B S2B 1.441(7) . ?
S2B C32B 1.822(7) . ?
C32B F5B 1.309(8) . ?
C32B F6B 1.328(8) . ?
C32B F4B 1.346(8) . ?
N1 C1 1.339(3) . ?
N1 N2 1.369(3) . ?
N2 C3 1.354(4) . ?
N2 C6 1.440(4) . ?
N3 C7 1.336(3) . ?
N3 C15 1.375(3) . ?
N4 C16 1.344(3) . ?
N4 N5 1.359(3) . ?
N5 C18 1.353(3) . ?
N5 C21 1.450(3) . ?
N6 C22 1.334(3) . ?
N6 C30 1.387(3) . ?
C1 C2 1.399(4) . ?
C1 C4 1.481(4) . ?
C2 C3 1.349(5) . ?
C3 C5 1.488(4) . ?
C6 C7 1.502(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.351(4) . ?
C9 C10 1.403(4) . ?
C10 C15 1.415(3) . ?
C10 C11 1.423(4) . ?
C11 C12 1.343(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.367(3) . ?
C14 C15 1.408(3) . ?
C16 C17 1.391(4) . ?
C16 C19 1.488(4) . ?
C17 C18 1.371(4) . ?
C18 C20 1.496(4) . ?
C21 C22 1.519(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.358(4) . ?
C24 C25 1.402(4) . ?
C25 C30 1.415(3) . ?
C25 C26 1.416(3) . ?
C26 C27 1.356(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.371(3) . ?
C29 C30 1.409(3) . ?
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
Zn1 O1 S1 O2 99.9(4) . . . . ?
Zn1 O1 S1 O3 -36.4(2) . . . . ?
Zn1 O1 S1 C31 -147.87(18) . . . . ?
O2 S1 C31 F3 179.1(5) . . . . ?
O3 S1 C31 F3 -58.8(4) . . . . ?
O1 S1 C31 F3 59.1(4) . . . . ?
O2 S1 C31 F1 58.2(4) . . . . ?
O3 S1 C31 F1 -179.7(3) . . . . ?
O1 S1 C31 F1 -61.7(3) . . . . ?
O2 S1 C31 F2 -60.3(4) . . . . ?
O3 S1 C31 F2 61.8(3) . . . . ?
O1 S1 C31 F2 179.7(3) . . . . ?
Zn1 O3B S1B O2B -114.0(10) . . . . ?
Zn1 O3B S1B O1B 24.6(7) . . . . ?
Zn1 O3B S1B C31B 135.4(5) . . . . ?
O2B S1B C31B F3B -172.1(13) . . . . ?
O1B S1B C31B F3B 63.1(11) . . . . ?
O3B S1B C31B F3B -54.4(10) . . . . ?
O2B S1B C31B F2B 64.2(12) . . . . ?
O1B S1B C31B F2B -60.5(9) . . . . ?
O3B S1B C31B F2B -178.1(7) . . . . ?
O2B S1B C31B F1B -54.1(12) . . . . ?
O1B S1B C31B F1B -178.8(7) . . . . ?
O3B S1B C31B F1B 63.7(8) . . . . ?
O4 S2 C32 F5 175.1(7) . . . . ?
O6 S2 C32 F5 53.1(7) . . . . ?
O5 S2 C32 F5 -65.9(8) . . . . ?
O4 S2 C32 F6 55.3(7) . . . . ?
O6 S2 C32 F6 -66.8(7) . . . . ?
O5 S2 C32 F6 174.2(7) . . . . ?
O4 S2 C32 F4 -65.5(7) . . . . ?
O6 S2 C32 F4 172.4(7) . . . . ?
O5 S2 C32 F4 53.4(7) . . . . ?
O5B S2B C32B F5B -45.6(16) . . . . ?
O6B S2B C32B F5B 74.8(16) . . . . ?
O4B S2B C32B F5B -165.2(15) . . . . ?
O5B S2B C32B F6B -169.8(14) . . . . ?
O6B S2B C32B F6B -49.4(13) . . . . ?
O4B S2B C32B F6B 70.7(13) . . . . ?
O5B S2B C32B F4B 74.0(14) . . . . ?
O6B S2B C32B F4B -165.5(13) . . . . ?
O4B S2B C32B F4B -45.5(13) . . . . ?
C1 N1 N2 C3 0.1(3) . . . . ?
Zn1 N1 N2 C3 165.15(18) . . . . ?
C1 N1 N2 C6 178.6(2) . . . . ?
Zn1 N1 N2 C6 -16.3(3) . . . . ?
C16 N4 N5 C18 0.5(3) . . . . ?
Zn1 N4 N5 C18 162.04(15) . . . . ?
C16 N4 N5 C21 178.06(19) . . . . ?
Zn1 N4 N5 C21 -20.4(3) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
Zn1 N1 C1 C2 -162.13(19) . . . . ?
N2 N1 C1 C4 -179.1(2) . . . . ?
Zn1 N1 C1 C4 19.1(4) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C4 C1 C2 C3 179.1(3) . . . . ?
C1 C2 C3 N2 -0.4(3) . . . . ?
C1 C2 C3 C5 179.6(3) . . . . ?
N1 N2 C3 C2 0.2(3) . . . . ?
C6 N2 C3 C2 -178.1(3) . . . . ?
N1 N2 C3 C5 -179.8(3) . . . . ?
C6 N2 C3 C5 1.9(5) . . . . ?
C3 N2 C6 C7 -108.0(3) . . . . ?
N1 N2 C6 C7 73.8(3) . . . . ?
C15 N3 C7 C8 2.1(4) . . . . ?
Zn1 N3 C7 C8 -180.0(2) . . . . ?
C15 N3 C7 C6 -175.9(2) . . . . ?
Zn1 N3 C7 C6 2.0(3) . . . . ?
N2 C6 C7 N3 -62.2(3) . . . . ?
N2 C6 C7 C8 119.8(3) . . . . ?
N3 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C9 C10 C15 1.1(5) . . . . ?
C8 C9 C10 C11 -176.8(3) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C7 N3 C15 C14 176.4(2) . . . . ?
Zn1 N3 C15 C14 -1.4(3) . . . . ?
C7 N3 C15 C10 -2.2(3) . . . . ?
Zn1 N3 C15 C10 -179.97(18) . . . . ?
C13 C14 C15 N3 -178.5(2) . . . . ?
C13 C14 C15 C10 0.1(4) . . . . ?
C9 C10 C15 N3 0.7(4) . . . . ?
C11 C10 C15 N3 178.7(2) . . . . ?
C9 C10 C15 C14 -178.0(3) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
N5 N4 C16 C17 -0.3(3) . . . . ?
Zn1 N4 C16 C17 -159.11(17) . . . . ?
N5 N4 C16 C19 178.3(2) . . . . ?
Zn1 N4 C16 C19 19.5(4) . . . . ?
N4 C16 C17 C18 0.0(3) . . . . ?
C19 C16 C17 C18 -178.5(3) . . . . ?
N4 N5 C18 C17 -0.4(3) . . . . ?
C21 N5 C18 C17 -177.7(2) . . . . ?
N4 N5 C18 C20 179.3(2) . . . . ?
C21 N5 C18 C20 2.0(4) . . . . ?
C16 C17 C18 N5 0.2(3) . . . . ?
C16 C17 C18 C20 -179.5(3) . . . . ?
C18 N5 C21 C22 -110.7(3) . . . . ?
N4 N5 C21 C22 72.2(3) . . . . ?
C30 N6 C22 C23 -0.6(4) . . . . ?
Zn1 N6 C22 C23 -175.5(2) . . . . ?
C30 N6 C22 C21 -178.5(2) . . . . ?
Zn1 N6 C22 C21 6.6(3) . . . . ?
N5 C21 C22 N6 -61.7(3) . . . . ?
N5 C21 C22 C23 120.4(3) . . . . ?
N6 C22 C23 C24 2.3(4) . . . . ?
C21 C22 C23 C24 -179.9(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C30 -1.7(5) . . . . ?
C23 C24 C25 C26 180.0(3) . . . . ?
C24 C25 C26 C27 176.7(3) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C22 N6 C30 C29 176.3(2) . . . . ?
Zn1 N6 C30 C29 -9.1(3) . . . . ?
C22 N6 C30 C25 -2.2(3) . . . . ?
Zn1 N6 C30 C25 172.42(17) . . . . ?
C28 C29 C30 N6 178.9(2) . . . . ?
C28 C29 C30 C25 -2.6(4) . . . . ?
C24 C25 C30 N6 3.4(4) . . . . ?
C26 C25 C30 N6 -178.2(2) . . . . ?
C24 C25 C30 C29 -175.2(3) . . . . ?
C26 C25 C30 C29 3.2(4) . . . . ?
