#------------------------------------------------------------------------------
#$Date: 2022-06-09 02:00:02 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710455.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_7710455
loop_
_publ_author_name
'Riffel, Madeline N.'
'Siegel, Lukas'
'Oliver, Allen Grayson'
'Tsui, Emily Y.'
_publ_section_title
;
 Cluster Self-Assembly and Anion Binding by Metal Complexes of
 Non-Innocent Thiazolidinyl-Thiolate Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01339H
_journal_year                    2022
_chemical_formula_moiety         'C39 H54 N9 S6 Zn3, 3(C F3 O3 S)'
_chemical_formula_sum            'C42 H54 F9 N9 O9 S9 Zn3'
_chemical_formula_weight         1484.59
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.153(3)
_cell_angle_beta                 104.608(3)
_cell_angle_gamma                116.404(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1151(10)
_cell_length_b                   12.5801(11)
_cell_length_c                   23.7692(19)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    119.98
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.36
_cell_volume                     3103.1(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.829
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9092.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.191
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         15334
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²+4.5173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14022
_reflns_number_total             15334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01339h2.cif
_cod_data_source_block           mr_1_286_a
_cod_database_code               7710455
_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_max   0.758
_shelx_estimated_absorpt_t_min   0.670
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C40: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C23(H23A,H23B), C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B),
  C36(H36A,H36B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7A), C18(H18), C19(H19), C20(H20), C31(H31), C32(H32),
 C33(H33)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.25444(2) 0.88286(2) 0.73175(2) 0.01194(5) Uani 1 1 d . . . . .
Zn2 Zn 0.20019(2) 0.57961(2) 0.79289(2) 0.01176(5) Uani 1 1 d . . . . .
Zn3 Zn 0.43190(2) 0.68972(2) 0.68996(2) 0.01349(5) Uani 1 1 d . . . . .
S1 S 0.43297(6) 1.22576(5) 0.87261(2) 0.02522(11) Uani 1 1 d . . . . .
S2 S 0.11988(4) 0.71916(4) 0.76897(2) 0.01293(8) Uani 1 1 d . . . . .
S3 S 0.43829(5) 0.63127(5) 0.98819(2) 0.02033(10) Uani 1 1 d . . . . .
S4 S 0.30920(4) 0.53488(4) 0.73621(2) 0.01478(9) Uani 1 1 d . . . . .
S5 S 0.87666(5) 0.82705(5) 0.74564(3) 0.02623(11) Uani 1 1 d . . . . .
S6 S 0.40646(5) 0.86405(4) 0.69285(2) 0.01622(9) Uani 1 1 d . . . . .
N1 N 0.38295(16) 1.01940(15) 0.81295(7) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.19209(15) 1.01337(14) 0.73027(7) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.15855(16) 0.87275(15) 0.64019(7) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.35446(16) 0.66330(14) 0.87765(7) 0.0137(3) Uani 1 1 d . . . . .
N5 N 0.15818(15) 0.44859(14) 0.84906(7) 0.0134(3) Uani 1 1 d . . . . .
N6 N -0.00335(15) 0.45678(14) 0.75732(7) 0.0136(3) Uani 1 1 d . . . . .
N7 N 0.63427(16) 0.76572(15) 0.74646(7) 0.0161(3) Uani 1 1 d . . . . .
N8 N 0.54078(16) 0.71098(14) 0.63140(7) 0.0158(3) Uani 1 1 d . . . . .
N9 N 0.29803(16) 0.57387(14) 0.61013(7) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.48870(19) 1.11608(18) 0.79529(9) 0.0197(4) Uani 1 1 d . . . . .
H1A H 0.453157 1.137757 0.757652 0.024 Uiso 1 1 calc R U . . .
H1B H 0.550165 1.087941 0.789679 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5579(2) 1.2257(2) 0.84354(10) 0.0275(5) Uani 1 1 d . . . . .
H2A H 0.598812 1.300370 0.827065 0.033 Uiso 1 1 calc R U . . .
H2B H 0.625118 1.218844 0.874732 0.033 Uiso 1 1 calc R U . . .
C3 C 0.31131(19) 1.07358(17) 0.83288(8) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.21962(18) 1.08459(17) 0.77894(8) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.1661(2) 1.16243(18) 0.77953(9) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.186386 1.213452 0.814617 0.024 Uiso 1 1 calc R U . . .
C6 C 0.08323(19) 1.16364(18) 0.72815(10) 0.0201(4) Uani 1 1 d . . . . .
H6 H 0.042521 1.213103 0.727947 0.024 Uiso 1 1 calc R U . . .
C7 C 0.05904(19) 1.09226(18) 0.67639(9) 0.0184(4) Uani 1 1 d . . . . .
H7A H 0.004648 1.094478 0.640320 0.022 Uiso 1 1 calc R U . . .
C8 C 0.11638(18) 1.01825(17) 0.67904(8) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.11018(19) 0.94379(18) 0.62727(8) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.1880(2) 0.81133(19) 0.59770(8) 0.0198(4) Uani 1 1 d . . . . .
H10A H 0.154641 0.824323 0.557336 0.024 Uiso 1 1 calc R U . . .
H10B H 0.148165 0.723938 0.599063 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3346(2) 0.86488(19) 0.61502(9) 0.0204(4) Uani 1 1 d . . . . .
H11A H 0.371444 0.948637 0.606893 0.024 Uiso 1 1 calc R U . . .
H11B H 0.358035 0.818747 0.590277 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2373(2) 1.0003(2) 0.87355(9) 0.0236(4) Uani 1 1 d . . . . .
H12A H 0.297876 0.995771 0.908391 0.035 Uiso 1 1 calc R U . . .
H12B H 0.175841 0.919112 0.852710 0.035 Uiso 1 1 calc R U . . .
H12C H 0.190640 1.038982 0.885669 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0569(3) 0.9635(3) 0.56658(10) 0.0356(6) Uani 1 1 d . . . . .
H13A H 0.120453 1.038233 0.558027 0.053 Uiso 1 1 calc R U . . .
H13B H -0.022224 0.969218 0.564186 0.053 Uiso 1 1 calc R U . . .
H13C H 0.037586 0.896097 0.537862 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3106(2) 0.72287(18) 0.91495(9) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.220344 0.668763 0.913591 0.022 Uiso 1 1 calc R U . . .
H14B H 0.314512 0.797082 0.900163 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3976(2) 0.75349(19) 0.97809(9) 0.0231(4) Uani 1 1 d . . . . .
H15A H 0.351814 0.758683 1.006294 0.028 Uiso 1 1 calc R U . . .
H15B H 0.476232 0.831034 0.983786 0.028 Uiso 1 1 calc R U . . .
C16 C 0.37724(18) 0.57108(16) 0.90845(8) 0.0142(3) Uani 1 1 d . . . . .
C17 C 0.24947(18) 0.45569(17) 0.89566(8) 0.0149(3) Uani 1 1 d . . . . .
C18 C 0.2288(2) 0.36220(18) 0.92920(9) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.295169 0.366979 0.962180 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1086(2) 0.26263(19) 0.91284(10) 0.0225(4) Uani 1 1 d . . . . .
H19 H 0.092159 0.197458 0.934575 0.027 Uiso 1 1 calc R U . . .
C20 C 0.01129(19) 0.25703(18) 0.86466(9) 0.0187(4) Uani 1 1 d . . . . .
H20 H -0.072019 0.189667 0.853738 0.022 Uiso 1 1 calc R U . . .
C21 C 0.03971(17) 0.35244(16) 0.83330(8) 0.0145(3) Uani 1 1 d . . . . .
C22 C -0.05337(17) 0.36505(16) 0.78229(8) 0.0142(3) Uani 1 1 d . . . . .
C23 C -0.08209(18) 0.49395(17) 0.71325(9) 0.0165(4) Uani 1 1 d . . . . .
H23A H -0.150826 0.496196 0.727822 0.020 Uiso 1 1 calc R U . . .
H23B H -0.123360 0.435522 0.676507 0.020 Uiso 1 1 calc R U . . .
C24 C 0.00322(18) 0.61846(17) 0.70097(8) 0.0160(4) Uani 1 1 d . . . . .
H24A H -0.051709 0.654104 0.681263 0.019 Uiso 1 1 calc R U . . .
H24B H 0.050290 0.610574 0.673944 0.019 Uiso 1 1 calc R U . . .
C25 C 0.47596(19) 0.54603(18) 0.88999(9) 0.0184(4) Uani 1 1 d . . . . .
H25A H 0.556561 0.620865 0.897241 0.028 Uiso 1 1 calc R U . . .
H25B H 0.442905 0.513402 0.848006 0.028 Uiso 1 1 calc R U . . .
H25C H 0.491985 0.487708 0.912831 0.028 Uiso 1 1 calc R U . . .
C26 C -0.19360(18) 0.27776(18) 0.76519(9) 0.0199(4) Uani 1 1 d . . . . .
H26A H -0.243918 0.321609 0.762395 0.030 Uiso 1 1 calc R U . . .
H26B H -0.210992 0.224638 0.794947 0.030 Uiso 1 1 calc R U . . .
H26C H -0.217890 0.229771 0.726992 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6633(2) 0.6676(2) 0.76596(10) 0.0227(4) Uani 1 1 d . . . . .
H27A H 0.633736 0.604815 0.732034 0.027 Uiso 1 1 calc R U . . .
H27B H 0.618375 0.630672 0.795338 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8080(2) 0.7208(2) 0.79297(11) 0.0320(5) Uani 1 1 d . . . . .
H28A H 0.835529 0.657532 0.793714 0.038 Uiso 1 1 calc R U . . .
H28B H 0.834553 0.761902 0.833638 0.038 Uiso 1 1 calc R U . . .
C29 C 0.72438(18) 0.83592(18) 0.71377(9) 0.0177(4) Uani 1 1 d . . . . .
C30 C 0.66731(19) 0.77862(18) 0.64907(9) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.7393(2) 0.7983(2) 0.60924(11) 0.0330(5) Uani 1 1 d . . . . .
H31 H 0.830258 0.845962 0.621923 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6756(3) 0.7471(3) 0.55115(11) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.722461 0.761709 0.523119 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5426(2) 0.6738(2) 0.53349(10) 0.0284(5) Uani 1 1 d . . . . .
H33 H 0.497814 0.636862 0.493737 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4776(2) 0.65638(18) 0.57542(9) 0.0187(4) Uani 1 1 d . . . . .
C35 C 0.33706(19) 0.57404(17) 0.56512(9) 0.0177(4) Uani 1 1 d . . . . .
C36 C 0.17216(19) 0.49034(18) 0.61492(9) 0.0193(4) Uani 1 1 d . . . . .
H36A H 0.123809 0.428444 0.579417 0.023 Uiso 1 1 calc R U . . .
H36B H 0.122366 0.533662 0.618072 0.023 Uiso 1 1 calc R U . . .
C37 C 0.19027(19) 0.43093(17) 0.66959(9) 0.0188(4) Uani 1 1 d . . . . .
H37A H 0.217066 0.370128 0.661005 0.023 Uiso 1 1 calc R U . . .
H37B H 0.106166 0.388222 0.677688 0.023 Uiso 1 1 calc R U . . .
C38 C 0.7505(2) 0.96693(18) 0.71927(10) 0.0216(4) Uani 1 1 d . . . . .
H38A H 0.787598 1.003048 0.760826 0.032 Uiso 1 1 calc R U . . .
H38B H 0.669601 0.970430 0.703096 0.032 Uiso 1 1 calc R U . . .
H38C H 0.811208 1.011247 0.697423 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2589(2) 0.5007(2) 0.50550(10) 0.0295(5) Uani 1 1 d . . . . .
H39A H 0.171150 0.446656 0.506326 0.044 Uiso 1 1 calc R U . . .
H39B H 0.298509 0.453407 0.494786 0.044 Uiso 1 1 calc R U . . .
H39C H 0.255792 0.554282 0.476431 0.044 Uiso 1 1 calc R U . . .
S7 S 0.15157(5) 0.78441(5) 0.42444(2) 0.02315(11) Uani 1 1 d . . . . .
F1 F 0.3331(3) 0.9735(2) 0.50072(12) 0.0401(7) Uani 0.768(6) 1 d . U P A 1
F1A F 0.3891(8) 0.9065(9) 0.4248(5) 0.057(2) Uani 0.232(6) 1 d . U P A 2
F2 F 0.4017(2) 0.8694(3) 0.46203(19) 0.0691(11) Uani 0.768(6) 1 d . U P A 1
F2A F 0.2876(11) 1.0031(8) 0.4223(5) 0.055(2) Uani 0.232(6) 1 d . U P A 2
F3 F 0.3457(4) 0.9831(3) 0.41280(11) 0.0650(12) Uani 0.768(6) 1 d . U P A 1
F3A F 0.3576(11) 0.9293(12) 0.5012(5) 0.067(3) Uani 0.232(6) 1 d . U P A 2
O1 O 0.07473(19) 0.8325(2) 0.44102(8) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.1603(2) 0.69416(18) 0.45792(12) 0.0580(6) Uani 1 1 d . . . . .
O3 O 0.12773(17) 0.76141(18) 0.36190(8) 0.0393(5) Uani 1 1 d . . . . .
C40 C 0.3135(3) 0.9100(2) 0.44973(11) 0.0350(6) Uani 1 1 d . U . . .
S8 S 0.47965(6) 0.34433(5) 0.67705(3) 0.03371(14) Uani 1 1 d . . . . .
F4 F 0.62453(16) 0.32627(17) 0.61619(8) 0.0516(4) Uani 1 1 d . . . . .
F5 F 0.53635(16) 0.17191(14) 0.65816(7) 0.0402(4) Uani 1 1 d . . . . .
F6 F 0.42318(17) 0.20085(16) 0.58069(7) 0.0507(4) Uani 1 1 d . . . . .
O4 O 0.58783(19) 0.38846(17) 0.72946(9) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.3589(2) 0.2556(2) 0.68346(13) 0.0620(7) Uani 1 1 d . . . . .
O6 O 0.4717(2) 0.43503(19) 0.64270(11) 0.0563(6) Uani 1 1 d . . . . .
C41 C 0.5180(2) 0.2566(2) 0.63061(11) 0.0331(5) Uani 1 1 d . . . . .
S9 S 0.66112(5) 0.95688(5) 0.88910(2) 0.01933(10) Uani 1 1 d . . . . .
F7 F 0.74359(17) 0.89169(18) 0.98837(7) 0.0508(4) Uani 1 1 d . . . . .
F8 F 0.8400(2) 1.08068(19) 0.98675(9) 0.0770(7) Uani 1 1 d . . . . .
F9 F 0.88240(17) 0.9646(2) 0.93991(9) 0.0671(6) Uani 1 1 d . . . . .
O7 O 0.61405(17) 0.83525(15) 0.86185(7) 0.0310(4) Uani 1 1 d . . . . .
O8 O 0.72765(16) 1.04816(16) 0.85705(8) 0.0335(4) Uani 1 1 d . . . . .
O9 O 0.57009(17) 0.97455(17) 0.91185(8) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.7879(2) 0.9744(3) 0.95466(11) 0.0371(6) Uani 1 1 d . . . . .
H7 H 0.649(2) 0.813(2) 0.7796(11) 0.019(6) Uiso 1 1 d . . . . .
H1 H 0.419(2) 0.998(2) 0.8417(11) 0.020(6) Uiso 1 1 d . . . . .
H4 H 0.423(3) 0.712(2) 0.8726(11) 0.023(6) Uiso 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1190
-1.00 -1.00 -1.00 0.1560
1.00 1.00 1.00 0.1520
-1.00 0.00 -1.00 0.1400
1.00 0.00 1.00 0.1370
0.00 0.00 -1.00 0.1140
0.00 0.00 1.00 0.1040
-1.00 -1.00 1.00 0.1340
1.00 1.00 -1.00 0.1400
0.00 -1.00 -1.00 0.1670
0.00 1.00 1.00 0.1310
-1.00 -1.00 0.00 0.1440
1.00 -1.00 0.00 0.0900
-1.00 1.00 0.00 0.0830
-1.00 1.00 -1.00 0.1000
1.00 -1.00 1.00 0.0860
-1.00 0.00 1.00 0.0890
1.00 0.00 -1.00 0.1110
-1.00 1.00 1.00 0.0710
1.00 -1.00 -1.00 0.1000
0.00 -1.00 0.00 0.1700
0.00 -1.00 1.00 0.1460
-1.00 1.00 2.00 0.0790
-2.00 1.00 2.00 0.0740
2.00 -1.00 -2.00 0.1060
-1.00 2.00 0.00 0.1000
-1.00 1.00 -2.00 0.1080
0.00 1.00 -2.00 0.1150
0.00 -1.00 2.00 0.1400
1.00 -1.00 -2.00 0.1220
1.00 -2.00 2.00 0.1140
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
S2 Zn1 S6 118.623(19) . . ?
N1 Zn1 S2 103.14(5) . . ?
N1 Zn1 S6 101.53(5) . . ?
N2 Zn1 S2 108.57(5) . . ?
N2 Zn1 S6 132.19(5) . . ?
N2 Zn1 N1 73.50(6) . . ?
N2 Zn1 N3 74.63(6) . . ?
N3 Zn1 S2 108.97(5) . . ?
N3 Zn1 S6 83.11(5) . . ?
N3 Zn1 N1 140.33(6) . . ?
S4 Zn2 S2 121.489(18) . . ?
N4 Zn2 S2 105.59(4) . . ?
N4 Zn2 S4 100.88(5) . . ?
N5 Zn2 S2 131.03(5) . . ?
N5 Zn2 S4 105.99(5) . . ?
N5 Zn2 N4 74.13(6) . . ?
N5 Zn2 N6 74.09(6) . . ?
N6 Zn2 S2 80.20(4) . . ?
N6 Zn2 S4 108.12(4) . . ?
N6 Zn2 N4 141.63(6) . . ?
S6 Zn3 S4 116.756(19) . . ?
N7 Zn3 S4 105.75(5) . . ?
N7 Zn3 S6 99.10(5) . . ?
N8 Zn3 S4 137.63(5) . . ?
N8 Zn3 S6 104.56(5) . . ?
N8 Zn3 N7 75.01(6) . . ?
N8 Zn3 N9 74.59(6) . . ?
N9 Zn3 S4 84.41(5) . . ?
N9 Zn3 S6 107.09(5) . . ?
N9 Zn3 N7 143.85(6) . . ?
C2 S1 C3 93.61(10) . . ?
Zn1 S2 Zn2 113.54(2) . . ?
C24 S2 Zn1 101.72(6) . . ?
C24 S2 Zn2 90.90(6) . . ?
C15 S3 C16 93.92(9) . . ?
Zn2 S4 Zn3 117.02(2) . . ?
C37 S4 Zn2 108.52(7) . . ?
C37 S4 Zn3 98.07(7) . . ?
C28 S5 C29 93.04(10) . . ?
Zn3 S6 Zn1 123.38(2) . . ?
C11 S6 Zn1 98.68(7) . . ?
C11 S6 Zn3 102.95(7) . . ?
Zn1 N1 H1 118.6(17) . . ?
C1 N1 Zn1 106.71(12) . . ?
C1 N1 H1 105.4(18) . . ?
C3 N1 Zn1 109.74(12) . . ?
C3 N1 C1 107.37(15) . . ?
C3 N1 H1 108.4(17) . . ?
C4 N2 Zn1 120.98(13) . . ?
C4 N2 C8 120.78(16) . . ?
C8 N2 Zn1 118.12(12) . . ?
C9 N3 Zn1 117.93(13) . . ?
C9 N3 C10 123.95(17) . . ?
C10 N3 Zn1 115.56(12) . . ?
Zn2 N4 H4 111.5(18) . . ?
C14 N4 Zn2 107.92(12) . . ?
C14 N4 H4 111.1(18) . . ?
C16 N4 Zn2 110.58(11) . . ?
C16 N4 C14 108.31(15) . . ?
C16 N4 H4 107.4(18) . . ?
C17 N5 Zn2 120.23(12) . . ?
C17 N5 C21 121.17(16) . . ?
C21 N5 Zn2 118.33(12) . . ?
C22 N6 Zn2 118.73(13) . . ?
C22 N6 C23 122.08(16) . . ?
C23 N6 Zn2 118.13(12) . . ?
Zn3 N7 H7 111.8(16) . . ?
C27 N7 Zn3 109.93(12) . . ?
C27 N7 H7 106.8(15) . . ?
C29 N7 Zn3 110.60(12) . . ?
C29 N7 C27 108.47(15) . . ?
C29 N7 H7 109.1(16) . . ?
C30 N8 Zn3 120.47(13) . . ?
C30 N8 C34 121.66(17) . . ?
C34 N8 Zn3 117.85(13) . . ?
C35 N9 Zn3 119.06(14) . . ?
C35 N9 C36 125.34(17) . . ?
C36 N9 Zn3 115.16(12) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.81(17) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
S1 C2 H2A 110.7 . . ?
S1 C2 H2B 110.7 . . ?
C1 C2 S1 105.11(15) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 S1 106.26(13) . . ?
N1 C3 C4 108.46(15) . . ?
N1 C3 C12 111.94(16) . . ?
C4 C3 S1 109.41(13) . . ?
C4 C3 C12 110.57(17) . . ?
C12 C3 S1 110.07(14) . . ?
N2 C4 C3 115.11(16) . . ?
N2 C4 C5 121.16(18) . . ?
C5 C4 C3 123.73(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.53(19) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.03(18) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 C6 118.16(18) . . ?
C8 C7 H7A 120.9 . . ?
N2 C8 C7 121.18(18) . . ?
N2 C8 C9 113.37(16) . . ?
C7 C8 C9 125.31(17) . . ?
N3 C9 C8 114.82(17) . . ?
N3 C9 C13 126.26(19) . . ?
C8 C9 C13 118.80(18) . . ?
N3 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
N3 C10 C11 106.55(16) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
S6 C11 H11A 108.9 . . ?
S6 C11 H11B 108.9 . . ?
C10 C11 S6 113.16(14) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.9 . . ?
N4 C14 H14B 109.9 . . ?
N4 C14 C15 108.98(16) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
S3 C15 H15A 110.7 . . ?
S3 C15 H15B 110.7 . . ?
C14 C15 S3 105.02(14) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
N4 C16 S3 106.25(12) . . ?
N4 C16 C17 109.01(15) . . ?
N4 C16 C25 111.81(15) . . ?
C17 C16 S3 109.85(13) . . ?
C25 C16 S3 109.77(13) . . ?
C25 C16 C17 110.08(16) . . ?
N5 C17 C16 114.94(16) . . ?
N5 C17 C18 121.30(18) . . ?
C18 C17 C16 123.75(17) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 117.93(19) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.58(18) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.05(18) . . ?
C21 C20 H20 121.0 . . ?
N5 C21 C20 120.93(17) . . ?
N5 C21 C22 113.31(16) . . ?
C20 C21 C22 125.68(17) . . ?
N6 C22 C21 114.72(16) . . ?
N6 C22 C26 124.52(18) . . ?
C26 C22 C21 120.72(17) . . ?
N6 C23 H23A 109.8 . . ?
N6 C23 H23B 109.8 . . ?
N6 C23 C24 109.34(15) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
S2 C24 H24A 109.3 . . ?
S2 C24 H24B 109.3 . . ?
C23 C24 S2 111.81(13) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 110.1 . . ?
N7 C27 H27B 110.1 . . ?
N7 C27 C28 107.99(18) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
S5 C28 H28A 110.8 . . ?
S5 C28 H28B 110.8 . . ?
C27 C28 S5 104.78(16) . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
N7 C29 S5 106.80(13) . . ?
N7 C29 C30 108.87(16) . . ?
N7 C29 C38 111.45(16) . . ?
C30 C29 S5 109.43(13) . . ?
C30 C29 C38 110.04(17) . . ?
C38 C29 S5 110.17(14) . . ?
N8 C30 C29 115.33(17) . . ?
N8 C30 C31 120.5(2) . . ?
C31 C30 C29 124.09(19) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.2(2) . . ?
C34 C33 H33 120.9 . . ?
N8 C34 C33 120.8(2) . . ?
N8 C34 C35 113.95(17) . . ?
C33 C34 C35 125.19(19) . . ?
N9 C35 C34 114.08(17) . . ?
N9 C35 C39 127.18(19) . . ?
C34 C35 C39 118.73(18) . . ?
N9 C36 H36A 109.9 . . ?
N9 C36 H36B 109.9 . . ?
N9 C36 C37 108.84(16) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
S4 C37 H37A 108.6 . . ?
S4 C37 H37B 108.6 . . ?
C36 C37 S4 114.76(14) . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 S7 O3 113.80(11) . . ?
O1 S7 C40 102.81(13) . . ?
O2 S7 O1 112.84(14) . . ?
O2 S7 O3 117.54(14) . . ?
O2 S7 C40 103.65(13) . . ?
O3 S7 C40 103.96(11) . . ?
F1 C40 S7 111.8(2) . . ?
F1 C40 F2 104.7(3) . . ?
F1A C40 S7 114.9(4) . . ?
F1A C40 F2A 100.3(7) . . ?
F2 C40 S7 110.2(2) . . ?
F2A C40 S7 99.0(4) . . ?
F3 C40 S7 115.5(2) . . ?
F3 C40 F1 108.4(3) . . ?
F3 C40 F2 105.5(3) . . ?
F3A C40 S7 113.5(5) . . ?
F3A C40 F1A 111.7(8) . . ?
F3A C40 F2A 116.3(9) . . ?
O4 S8 C41 103.02(11) . . ?
O5 S8 O4 115.66(15) . . ?
O5 S8 C41 102.08(13) . . ?
O6 S8 O4 114.79(13) . . ?
O6 S8 O5 115.16(15) . . ?
O6 S8 C41 103.45(14) . . ?
F4 C41 S8 111.08(18) . . ?
F4 C41 F6 107.6(2) . . ?
F5 C41 S8 110.77(18) . . ?
F5 C41 F4 108.3(2) . . ?
F5 C41 F6 107.0(2) . . ?
F6 C41 S8 111.95(18) . . ?
O7 S9 C42 103.09(12) . . ?
O8 S9 O7 114.76(11) . . ?
O8 S9 O9 115.54(11) . . ?
O8 S9 C42 103.56(12) . . ?
O9 S9 O7 113.79(11) . . ?
O9 S9 C42 103.95(12) . . ?
F7 C42 S9 111.53(18) . . ?
F7 C42 F9 108.2(2) . . ?
F8 C42 S9 111.7(2) . . ?
F8 C42 F7 107.9(2) . . ?
F8 C42 F9 106.8(2) . . ?
F9 C42 S9 110.47(18) . . ?
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 S2 2.3445(5) . ?
Zn1 S6 2.3538(5) . ?
Zn1 N1 2.2523(17) . ?
Zn1 N2 2.0880(15) . ?
Zn1 N3 2.1642(16) . ?
Zn2 S2 2.3732(5) . ?
Zn2 S4 2.3245(5) . ?
Zn2 N4 2.2194(16) . ?
Zn2 N5 2.1081(16) . ?
Zn2 N6 2.1657(16) . ?
Zn3 S4 2.3554(5) . ?
Zn3 S6 2.3484(6) . ?
Zn3 N7 2.2207(17) . ?
Zn3 N8 2.0919(16) . ?
Zn3 N9 2.1421(17) . ?
S1 C2 1.816(2) . ?
S1 C3 1.856(2) . ?
S2 C24 1.8406(19) . ?
S3 C15 1.815(2) . ?
S3 C16 1.8574(19) . ?
S4 C37 1.839(2) . ?
S5 C28 1.813(3) . ?
S5 C29 1.863(2) . ?
S6 C11 1.838(2) . ?
N1 C1 1.484(3) . ?
N1 C3 1.471(2) . ?
N1 H1 0.83(3) . ?
N2 C4 1.323(2) . ?
N2 C8 1.348(2) . ?
N3 C9 1.274(3) . ?
N3 C10 1.463(2) . ?
N4 C14 1.481(3) . ?
N4 C16 1.475(2) . ?
N4 H4 0.83(3) . ?
N5 C17 1.322(2) . ?
N5 C21 1.353(2) . ?
N6 C22 1.280(2) . ?
N6 C23 1.462(2) . ?
N7 C27 1.479(3) . ?
N7 C29 1.474(2) . ?
N7 H7 0.91(3) . ?
N8 C30 1.323(3) . ?
N8 C34 1.345(3) . ?
N9 C35 1.274(3) . ?
N9 C36 1.453(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(3) . ?
C3 C12 1.525(3) . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.382(3) . ?
C8 C9 1.497(3) . ?
C9 C13 1.499(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(3) . ?
C16 C25 1.522(3) . ?
C17 C18 1.399(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 C22 1.498(3) . ?
C22 C26 1.494(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(3) . ?
C29 C38 1.530(3) . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 C35 1.498(3) . ?
C35 C39 1.500(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S7 O1 1.4371(18) . ?
S7 O2 1.426(2) . ?
S7 O3 1.4384(18) . ?
S7 C40 1.821(3) . ?
F1 C40 1.345(4) . ?
F1A C40 1.225(9) . ?
F2 C40 1.350(4) . ?
F2A C40 1.466(10) . ?
F3 C40 1.287(4) . ?
F3A C40 1.176(11) . ?
S8 O4 1.442(2) . ?
S8 O5 1.440(2) . ?
S8 O6 1.440(2) . ?
S8 C41 1.822(3) . ?
F4 C41 1.335(3) . ?
F5 C41 1.334(3) . ?
F6 C41 1.335(3) . ?
S9 O7 1.4435(17) . ?
S9 O8 1.4389(16) . ?
S9 O9 1.4395(17) . ?
S9 C42 1.820(2) . ?
F7 C42 1.329(3) . ?
F8 C42 1.317(3) . ?
F9 C42 1.332(3) . ?
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
N7 H7 O7 0.91(3) 2.14(3) 2.963(2) 150(2) . yes
N1 H1 O9 0.83(3) 2.28(3) 3.080(2) 163(2) . yes
N4 H4 O7 0.83(3) 2.22(3) 3.048(2) 177(3) . 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
Zn1 S2 C24 C23 169.80(12) . . . . ?
Zn1 S6 C11 C10 -30.47(15) . . . . ?
Zn1 N1 C1 C2 165.18(14) . . . . ?
Zn1 N1 C3 S1 -152.95(8) . . . . ?
Zn1 N1 C3 C4 -35.41(17) . . . . ?
Zn1 N1 C3 C12 86.86(17) . . . . ?
Zn1 N2 C4 C3 6.9(2) . . . . ?
Zn1 N2 C4 C5 -172.61(15) . . . . ?
Zn1 N2 C8 C7 172.13(14) . . . . ?
Zn1 N2 C8 C9 -11.8(2) . . . . ?
Zn1 N3 C9 C8 -5.3(2) . . . . ?
Zn1 N3 C9 C13 170.75(19) . . . . ?
Zn1 N3 C10 C11 -48.97(18) . . . . ?
Zn2 S2 C24 C23 55.53(13) . . . . ?
Zn2 S4 C37 C36 98.22(14) . . . . ?
Zn2 N4 C14 C15 165.91(13) . . . . ?
Zn2 N4 C16 S3 -152.18(8) . . . . ?
Zn2 N4 C16 C17 -33.86(17) . . . . ?
Zn2 N4 C16 C25 88.08(16) . . . . ?
Zn2 N5 C17 C16 7.3(2) . . . . ?
Zn2 N5 C17 C18 -171.53(15) . . . . ?
Zn2 N5 C21 C20 172.46(15) . . . . ?
Zn2 N5 C21 C22 -10.4(2) . . . . ?
Zn2 N6 C22 C21 -2.0(2) . . . . ?
Zn2 N6 C22 C26 175.58(14) . . . . ?
Zn2 N6 C23 C24 0.8(2) . . . . ?
Zn3 S4 C37 C36 -23.88(15) . . . . ?
Zn3 S6 C11 C10 96.84(14) . . . . ?
Zn3 N7 C27 C28 168.04(14) . . . . ?
Zn3 N7 C29 S5 -151.09(9) . . . . ?
Zn3 N7 C29 C30 -33.02(18) . . . . ?
Zn3 N7 C29 C38 88.54(16) . . . . ?
Zn3 N8 C30 C29 0.8(2) . . . . ?
Zn3 N8 C30 C31 -176.44(18) . . . . ?
Zn3 N8 C34 C33 175.27(17) . . . . ?
Zn3 N8 C34 C35 -7.5(2) . . . . ?
Zn3 N9 C35 C34 1.5(2) . . . . ?
Zn3 N9 C35 C39 -179.55(17) . . . . ?
Zn3 N9 C36 C37 -46.46(19) . . . . ?
S1 C3 C4 N2 136.09(15) . . . . ?
S1 C3 C4 C5 -44.5(2) . . . . ?
S3 C16 C17 N5 134.80(15) . . . . ?
S3 C16 C17 C18 -46.4(2) . . . . ?
S5 C29 C30 N8 138.67(16) . . . . ?
S5 C29 C30 C31 -44.2(3) . . . . ?
N1 C1 C2 S1 -34.2(2) . . . . ?
N1 C3 C4 N2 20.6(2) . . . . ?
N1 C3 C4 C5 -159.97(18) . . . . ?
N2 C4 C5 C6 0.1(3) . . . . ?
N2 C8 C9 N3 11.1(2) . . . . ?
N2 C8 C9 C13 -165.4(2) . . . . ?
N3 C10 C11 S6 51.77(19) . . . . ?
N4 C14 C15 S3 -35.1(2) . . . . ?
N4 C16 C17 N5 18.8(2) . . . . ?
N4 C16 C17 C18 -162.49(18) . . . . ?
N5 C17 C18 C19 -1.3(3) . . . . ?
N5 C21 C22 N6 7.9(2) . . . . ?
N5 C21 C22 C26 -169.71(17) . . . . ?
N6 C23 C24 S2 -41.62(19) . . . . ?
N7 C27 C28 S5 -40.4(2) . . . . ?
N7 C29 C30 N8 22.3(2) . . . . ?
N7 C29 C30 C31 -160.6(2) . . . . ?
N8 C30 C31 C32 0.8(4) . . . . ?
N8 C34 C35 N9 3.8(3) . . . . ?
N8 C34 C35 C39 -175.22(19) . . . . ?
N9 C36 C37 S4 46.0(2) . . . . ?
C1 N1 C3 S1 -37.34(17) . . . . ?
C1 N1 C3 C4 80.20(18) . . . . ?
C1 N1 C3 C12 -157.53(17) . . . . ?
C2 S1 C3 N1 15.08(15) . . . . ?
C2 S1 C3 C4 -101.83(15) . . . . ?
C2 S1 C3 C12 136.48(15) . . . . ?
C3 S1 C2 C1 10.51(16) . . . . ?
C3 N1 C1 C2 47.6(2) . . . . ?
C3 C4 C5 C6 -179.30(19) . . . . ?
C4 N2 C8 C7 -3.9(3) . . . . ?
C4 N2 C8 C9 172.16(17) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C5 C6 C7 C8 2.4(3) . . . . ?
C6 C7 C8 N2 1.0(3) . . . . ?
C6 C7 C8 C9 -174.56(18) . . . . ?
C7 C8 C9 N3 -173.06(19) . . . . ?
C7 C8 C9 C13 10.5(3) . . . . ?
C8 N2 C4 C3 -177.21(16) . . . . ?
C8 N2 C4 C5 3.3(3) . . . . ?
C9 N3 C10 C11 112.4(2) . . . . ?
C10 N3 C9 C8 -166.36(17) . . . . ?
C10 N3 C9 C13 9.7(3) . . . . ?
C12 C3 C4 N2 -102.52(19) . . . . ?
C12 C3 C4 C5 76.9(2) . . . . ?
C14 N4 C16 S3 -34.12(17) . . . . ?
C14 N4 C16 C17 84.21(18) . . . . ?
C14 N4 C16 C25 -153.86(16) . . . . ?
C15 S3 C16 N4 11.71(14) . . . . ?
C15 S3 C16 C17 -106.06(14) . . . . ?
C15 S3 C16 C25 132.78(14) . . . . ?
C16 S3 C15 C14 12.86(16) . . . . ?
C16 N4 C14 C15 46.2(2) . . . . ?
C16 C17 C18 C19 -179.94(19) . . . . ?
C17 N5 C21 C20 -1.6(3) . . . . ?
C17 N5 C21 C22 175.50(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 N5 -0.3(3) . . . . ?
C19 C20 C21 C22 -177.05(19) . . . . ?
C20 C21 C22 N6 -175.12(19) . . . . ?
C20 C21 C22 C26 7.2(3) . . . . ?
C21 N5 C17 C16 -178.80(16) . . . . ?
C21 N5 C17 C18 2.4(3) . . . . ?
C22 N6 C23 C24 168.89(17) . . . . ?
C23 N6 C22 C21 -169.99(16) . . . . ?
C23 N6 C22 C26 7.6(3) . . . . ?
C25 C16 C17 N5 -104.22(19) . . . . ?
C25 C16 C17 C18 74.5(2) . . . . ?
C27 N7 C29 S5 -30.45(18) . . . . ?
C27 N7 C29 C30 87.61(19) . . . . ?
C27 N7 C29 C38 -150.83(17) . . . . ?
C28 S5 C29 N7 5.85(15) . . . . ?
C28 S5 C29 C30 -111.84(16) . . . . ?
C28 S5 C29 C38 127.05(16) . . . . ?
C29 S5 C28 C27 19.18(17) . . . . ?
C29 N7 C27 C28 47.0(2) . . . . ?
C29 C30 C31 C32 -176.2(2) . . . . ?
C30 N8 C34 C33 -3.1(3) . . . . ?
C30 N8 C34 C35 174.19(18) . . . . ?
C30 C31 C32 C33 -2.3(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 N8 1.5(3) . . . . ?
C32 C33 C34 C35 -175.4(2) . . . . ?
C33 C34 C35 N9 -179.1(2) . . . . ?
C33 C34 C35 C39 1.9(3) . . . . ?
C34 N8 C30 C29 179.12(17) . . . . ?
C34 N8 C30 C31 1.9(3) . . . . ?
C35 N9 C36 C37 125.8(2) . . . . ?
C36 N9 C35 C34 -170.43(18) . . . . ?
C36 N9 C35 C39 8.5(3) . . . . ?
C38 C29 C30 N8 -100.1(2) . . . . ?
C38 C29 C30 C31 77.0(3) . . . . ?
O1 S7 C40 F1 36.6(3) . . . . ?
O1 S7 C40 F1A -157.3(7) . . . . ?
O1 S7 C40 F2 152.6(3) . . . . ?
O1 S7 C40 F2A -51.5(5) . . . . ?
O1 S7 C40 F3 -88.0(3) . . . . ?
O1 S7 C40 F3A 72.5(10) . . . . ?
O2 S7 C40 F1 -81.1(3) . . . . ?
O2 S7 C40 F1A 85.0(7) . . . . ?
O2 S7 C40 F2 34.9(3) . . . . ?
O2 S7 C40 F2A -169.2(5) . . . . ?
O2 S7 C40 F3 154.3(3) . . . . ?
O2 S7 C40 F3A -45.2(10) . . . . ?
O3 S7 C40 F1 155.5(2) . . . . ?
O3 S7 C40 F1A -38.4(7) . . . . ?
O3 S7 C40 F2 -88.5(3) . . . . ?
O3 S7 C40 F2A 67.4(5) . . . . ?
O3 S7 C40 F3 30.9(3) . . . . ?
O3 S7 C40 F3A -168.6(10) . . . . ?
O4 S8 C41 F4 -64.0(2) . . . . ?
O4 S8 C41 F5 56.4(2) . . . . ?
O4 S8 C41 F6 175.76(18) . . . . ?
O5 S8 C41 F4 175.75(19) . . . . ?
O5 S8 C41 F5 -63.8(2) . . . . ?
O5 S8 C41 F6 55.5(2) . . . . ?
O6 S8 C41 F4 55.9(2) . . . . ?
O6 S8 C41 F5 176.28(17) . . . . ?
O6 S8 C41 F6 -64.4(2) . . . . ?
O7 S9 C42 F7 -57.0(2) . . . . ?
O7 S9 C42 F8 -177.8(2) . . . . ?
O7 S9 C42 F9 63.4(2) . . . . ?
O8 S9 C42 F7 -176.9(2) . . . . ?
O8 S9 C42 F8 62.3(2) . . . . ?
O8 S9 C42 F9 -56.5(2) . . . . ?
O9 S9 C42 F7 62.0(2) . . . . ?
O9 S9 C42 F8 -58.8(2) . . . . ?
O9 S9 C42 F9 -177.6(2) . . . . ?
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
_smtbx_masks_void_content
1 0.000 0.500 0.000 282.3 48.3 ?
2 0.000 0.500 0.500 7.3 0.0 ?
3 0.201 0.264 0.563 15.3 5.6 ?
4 0.278 0.431 0.359 7.3 0.0 ?
5 0.722 0.569 0.641 7.3 0.0 ?
6 0.799 0.736 0.437 15.3 5.5 ?
