#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:53:59 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706429.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_7706429
loop_
_publ_author_name
'Sapianik, Aleksandr A.'
'Barsukova, Marina O.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Heterometallic MOFs constructed from thiophene and furandicarboxylate
 ligands for heavy metal luminescence sensing.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2807
_journal_page_last               2814
_journal_paper_doi               10.1039/d0dt04047a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C20 H28 Li N3 O11 S2 Zn'
_chemical_formula_weight         622.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1879(3)
_cell_length_b                   21.8520(4)
_cell_length_c                   18.7739(4)
_cell_measurement_reflns_used    10309
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      3.80
_cell_volume                     7051.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23124
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.852
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1339P)²+8.8677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6296
_reflns_number_total             7674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04047a2.cif
_cod_data_source_block           mhy5_sq
_cod_depositor_comments
'Adding full bibliography for 7706429--7706431.cif.'
_cod_database_code               7706429
_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_min   0.788
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_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
Li1 Li 0.3635(3) 0.4560(3) 0.3950(3) 0.0273(11) Uani 1 1 d . . . . .
Zn1 Zn 0.42752(2) 0.36899(2) 0.26422(2) 0.02054(15) Uani 1 1 d . . . . .
O11 O 0.46625(15) 0.48184(13) 0.36963(15) 0.0399(6) Uani 1 1 d . . . . .
O12 O 0.50256(16) 0.43507(12) 0.26870(14) 0.0363(6) Uani 1 1 d . . . . .
O13 O 0.82122(15) 0.61062(12) 0.26293(13) 0.0319(6) Uani 1 1 d . . . . .
O14 O 0.79686(15) 0.53499(12) 0.18531(14) 0.0351(6) Uani 1 1 d . . . . .
C11 C 0.5104(2) 0.47424(16) 0.31865(19) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.7810(2) 0.56743(16) 0.23753(18) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.5819(2) 0.51212(17) 0.3133(2) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.6040(2) 0.55977(19) 0.3547(2) 0.0427(10) Uani 1 1 d . . . . .
H14 H 0.574590 0.574655 0.393875 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6761(2) 0.58479(19) 0.3329(2) 0.0426(10) Uani 1 1 d . . . . .
H15 H 0.700170 0.618708 0.355538 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7070(2) 0.55519(16) 0.27606(19) 0.0301(7) Uani 1 1 d . . . . .
S1 S 0.64778(5) 0.49719(4) 0.24706(5) 0.0304(2) Uani 1 1 d . . . . .
O21 O 0.36869(15) 0.36960(11) 0.41495(14) 0.0325(6) Uani 1 1 d . . . . .
O22 O 0.44541(15) 0.31376(12) 0.34396(13) 0.0326(5) Uani 1 1 d . . . . .
O23 O 0.37179(15) 0.24081(11) 0.68761(13) 0.0332(6) Uani 1 1 d . . . . .
O24 O 0.46407(14) 0.16964(11) 0.67580(12) 0.0307(5) Uani 1 1 d . . . . .
C21 C 0.41347(19) 0.32622(15) 0.40362(18) 0.0262(7) Uani 1 1 d . . . . .
C22 C 0.42284(18) 0.21397(15) 0.65352(18) 0.0246(7) Uani 1 1 d . . . . .
C23 C 0.43286(19) 0.28385(16) 0.46276(17) 0.0257(7) Uani 1 1 d . . . . .
C24 C 0.4861(2) 0.23839(19) 0.4643(2) 0.0399(9) Uani 1 1 d . . . . .
H24 H 0.517619 0.227317 0.424728 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4897(2) 0.2091(2) 0.5316(2) 0.0413(9) Uani 1 1 d . . . . .
H25 H 0.523631 0.175997 0.542249 0.050 Uiso 1 1 calc R U . . .
C26 C 0.43881(19) 0.23382(15) 0.57929(18) 0.0254(7) Uani 1 1 d . . . . .
S2 S 0.38635(5) 0.29248(4) 0.54302(4) 0.0257(2) Uani 1 1 d . . . . .
O1D O 0.32621(17) 0.50042(14) 0.47613(15) 0.0455(7) Uani 1 1 d D U . . .
C11D C 0.3214(3) 0.5399(3) 0.5233(3) 0.0472(13) Uani 0.752(6) 1 d D U P A 1
H11D H 0.279040 0.536395 0.555597 0.057 Uiso 0.752(6) 1 calc R U P A 1
N1D N 0.3701(3) 0.5869(2) 0.5332(3) 0.0472(12) Uani 0.752(6) 1 d D U P A 1
C12D C 0.4373(3) 0.5943(3) 0.4877(4) 0.0543(16) Uani 0.752(6) 1 d D U P A 1
H12A H 0.441777 0.637329 0.473409 0.081 Uiso 0.752(6) 1 calc R U P A 1
H12B H 0.431363 0.568688 0.445262 0.081 Uiso 0.752(6) 1 calc R U P A 1
H12C H 0.484223 0.582087 0.513681 0.081 Uiso 0.752(6) 1 calc R U P A 1
C13D C 0.3590(5) 0.6292(3) 0.5920(4) 0.0542(17) Uani 0.752(6) 1 d D U P A 1
H13A H 0.347526 0.670046 0.573245 0.081 Uiso 0.752(6) 1 calc R U P A 1
H13B H 0.406437 0.630773 0.620866 0.081 Uiso 0.752(6) 1 calc R U P A 1
H13C H 0.315454 0.615223 0.621537 0.081 Uiso 0.752(6) 1 calc R U P A 1
C11A C 0.3669(8) 0.5423(7) 0.5021(9) 0.047(2) Uani 0.248(6) 1 d D U P A 2
H11A H 0.418279 0.548168 0.484847 0.057 Uiso 0.248(6) 1 calc R U P A 2
N1A N 0.3399(8) 0.5792(7) 0.5538(9) 0.050(2) Uani 0.248(6) 1 d D U P A 2
C12A C 0.2631(8) 0.5682(8) 0.5818(10) 0.051(3) Uani 0.248(6) 1 d D U P A 2
H12D H 0.252840 0.596778 0.620973 0.076 Uiso 0.248(6) 1 calc R U P A 2
H12E H 0.259831 0.526110 0.599538 0.076 Uiso 0.248(6) 1 calc R U P A 2
H12F H 0.224512 0.574308 0.544099 0.076 Uiso 0.248(6) 1 calc R U P A 2
C13A C 0.3808(13) 0.6347(10) 0.5706(15) 0.057(3) Uani 0.248(6) 1 d D U P A 2
H13D H 0.345846 0.669771 0.564583 0.086 Uiso 0.248(6) 1 calc R U P A 2
H13E H 0.425555 0.639191 0.538625 0.086 Uiso 0.248(6) 1 calc R U P A 2
H13F H 0.399038 0.633117 0.620031 0.086 Uiso 0.248(6) 1 calc R U P A 2
N1 N 0.250000 0.250000 0.7809(2) 0.0324(9) Uani 1 2 d S T P . .
H1AB H 0.285407 0.231174 0.752262 0.039 Uiso 0.5 1 calc R U P . .
H1AC H 0.214593 0.268826 0.752262 0.039 Uiso 0.5 1 calc R U P . .
C1 C 0.2904(2) 0.29703(17) 0.8238(2) 0.0379(8) Uani 1 1 d D . . . .
H1A H 0.328626 0.277236 0.854962 0.057 Uiso 1 1 calc R U . . .
H1B H 0.252354 0.319201 0.852869 0.057 Uiso 1 1 calc R U . . .
H1C H 0.317043 0.325798 0.792043 0.057 Uiso 1 1 calc R U . . .
N2 N 0.6827(9) 0.1448(7) 0.6295(8) 0.082(3) Uani 0.386(8) 1 d D U P B 1
H2D H 0.684328 0.176518 0.598143 0.098 Uiso 0.386(8) 1 calc R U P B 1
H2DE H 0.732689 0.131731 0.634594 0.098 Uiso 0.386(8) 1 calc R U P B 1
C2 C 0.6437(8) 0.0975(6) 0.5942(8) 0.070(3) Uani 0.386(8) 1 d D U P B 1
H2A H 0.644094 0.105341 0.542843 0.105 Uiso 0.386(8) 1 calc R U P B 1
H2B H 0.589761 0.095525 0.611117 0.105 Uiso 0.386(8) 1 calc R U P B 1
H2C H 0.669746 0.058532 0.604050 0.105 Uiso 0.386(8) 1 calc R U P B 1
C3 C 0.6623(9) 0.1706(6) 0.6952(8) 0.076(4) Uani 0.386(8) 1 d D U P B 1
H3A H 0.630725 0.207288 0.687159 0.114 Uiso 0.386(8) 1 calc R U P B 1
H3B H 0.709514 0.181632 0.721384 0.114 Uiso 0.386(8) 1 calc R U P B 1
H3C H 0.632227 0.140813 0.722902 0.114 Uiso 0.386(8) 1 calc R U P B 1
N3 N 0.666(3) 0.1258(14) 0.582(2) 0.073(4) Uani 0.114(8) 1 d D U P B 2
H3D H 0.618224 0.142852 0.586607 0.088 Uiso 0.114(8) 1 calc R U P B 2
H3DE H 0.692667 0.149664 0.550535 0.088 Uiso 0.114(8) 1 calc R U P B 2
C4 C 0.655(3) 0.0699(17) 0.548(2) 0.066(5) Uani 0.114(8) 1 d D U P B 2
H4A H 0.611622 0.073716 0.513768 0.099 Uiso 0.114(8) 1 calc R U P B 2
H4B H 0.642088 0.038388 0.583031 0.099 Uiso 0.114(8) 1 calc R U P B 2
H4C H 0.702175 0.058285 0.522174 0.099 Uiso 0.114(8) 1 calc R U P B 2
C5 C 0.703(4) 0.134(2) 0.648(3) 0.071(4) Uani 0.114(8) 1 d D U P B 2
H5A H 0.664984 0.129171 0.686208 0.107 Uiso 0.114(8) 1 calc R U P B 2
H5B H 0.724929 0.175726 0.649903 0.107 Uiso 0.114(8) 1 calc R U P B 2
H5C H 0.744780 0.104232 0.653242 0.107 Uiso 0.114(8) 1 calc R U P B 2
O2D O 0.0318(10) 0.4721(8) 0.5452(9) 0.089(2) Uani 0.307(3) 1 d D U P C 1
C21D C 0.0960(14) 0.4477(14) 0.5602(8) 0.079(2) Uani 0.307(3) 1 d D U P C 1
H21D H 0.116893 0.447690 0.607095 0.095 Uiso 0.307(3) 1 calc R U P C 1
O2A O 0.0738(10) 0.4975(8) 0.5552(10) 0.090(2) Uani 0.307(3) 1 d D U P C 2
C21A C 0.1092(17) 0.4485(12) 0.5652(8) 0.0796(19) Uani 0.307(3) 1 d D U P C 2
H21A H 0.118404 0.431775 0.611185 0.096 Uiso 0.307(3) 1 calc R U P C 2
N2D N 0.1331(5) 0.4215(4) 0.5044(4) 0.0780(16) Uani 0.613(5) 1 d D U P . .
C22D C 0.1951(7) 0.3745(5) 0.5147(6) 0.081(2) Uani 0.613(5) 1 d . U P C .
H22A H 0.185509 0.339804 0.482823 0.121 Uiso 0.613(5) 1 calc R U P . .
H22B H 0.194578 0.360403 0.564202 0.121 Uiso 0.613(5) 1 calc R U P . .
H22C H 0.245940 0.392541 0.503739 0.121 Uiso 0.613(5) 1 calc R U P . .
C23D C 0.1281(7) 0.4310(6) 0.4346(7) 0.0896(17) Uani 0.613(5) 1 d . U P C .
H23A H 0.173465 0.413049 0.410874 0.134 Uiso 0.613(5) 1 calc R U P . .
H23B H 0.126585 0.475114 0.425205 0.134 Uiso 0.613(5) 1 calc R U P . .
H23C H 0.080556 0.411918 0.416283 0.134 Uiso 0.613(5) 1 calc R U P . .
O3D O 0.0483(8) 0.3865(6) 0.3800(7) 0.092(2) Uani 0.387(5) 1 d D U P . .
C31D C -0.0113(9) 0.4055(8) 0.3478(8) 0.092(2) Uani 0.387(5) 1 d D U P . .
H31D H -0.033438 0.442500 0.365019 0.110 Uiso 0.387(5) 1 calc R U P . .
N3D N -0.0471(7) 0.3795(5) 0.2923(6) 0.090(2) Uani 0.387(5) 1 d D U P . .
C32D C -0.0179(10) 0.3261(6) 0.2593(8) 0.078(2) Uani 0.387(5) 1 d D U P . .
H32A H -0.009317 0.334071 0.208549 0.118 Uiso 0.387(5) 1 calc R U P . .
H32B H -0.055601 0.292768 0.264760 0.118 Uiso 0.387(5) 1 calc R U P . .
H32C H 0.031392 0.314424 0.281722 0.118 Uiso 0.387(5) 1 calc R U P . .
C33D C -0.1106(9) 0.4147(7) 0.2669(9) 0.087(3) Uani 0.387(5) 1 d D U P . .
H33A H -0.133129 0.394735 0.224909 0.130 Uiso 0.387(5) 1 calc R U P . .
H33B H -0.092324 0.455682 0.253862 0.130 Uiso 0.387(5) 1 calc R U P . .
H33C H -0.150188 0.417992 0.304216 0.130 Uiso 0.387(5) 1 calc R 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 0.0033 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'
Li Li -0.0003 0.0001 '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'
N N 0.0061 0.0033 '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
O11 Li1 Zn1 71.14(18) . . ?
O11 Li1 O21 107.2(3) . . ?
O11 Li1 O1D 110.9(3) . . ?
O11 Li1 C11A 87.7(4) . . ?
O14 Li1 Zn1 70.76(18) 4_465 . ?
O14 Li1 O11 109.1(3) 4_465 . ?
O14 Li1 O21 106.5(3) 4_465 . ?
O14 Li1 O1D 112.0(3) 4_465 . ?
O14 Li1 C11A 121.2(5) 4_465 . ?
O21 Li1 Zn1 64.16(17) . . ?
O21 Li1 C11A 121.9(5) . . ?
O1D Li1 Zn1 175.1(3) . . ?
O1D Li1 O21 111.0(3) . . ?
O1D Li1 C11A 23.2(3) . . ?
C11A Li1 Zn1 158.6(4) . . ?
O12 Zn1 Li1 76.12(12) . . ?
O12 Zn1 O13 117.72(12) . 4_465 ?
O12 Zn1 O22 108.86(12) . . ?
O12 Zn1 O24 98.27(10) . 7_565 ?
O13 Zn1 Li1 75.53(12) 4_465 . ?
O13 Zn1 O24 100.19(10) 4_465 7_565 ?
O22 Zn1 Li1 80.63(13) . . ?
O22 Zn1 O13 119.40(11) . 4_465 ?
O22 Zn1 O24 109.43(11) . 7_565 ?
O24 Zn1 Li1 169.78(13) 7_565 . ?
C11 O11 Li1 136.2(3) . . ?
C11 O12 Zn1 127.0(2) . . ?
C12 O13 Zn1 125.8(2) . 4_565 ?
C12 O14 Li1 134.3(3) . 4_565 ?
O11 C11 O12 126.6(3) . . ?
O11 C11 C13 119.1(3) . . ?
O12 C11 C13 114.3(3) . . ?
O13 C12 C16 114.7(3) . . ?
O14 C12 O13 127.3(3) . . ?
O14 C12 C16 118.0(3) . . ?
C11 C13 S1 119.3(3) . . ?
C14 C13 C11 128.5(3) . . ?
C14 C13 S1 112.2(3) . . ?
C13 C14 H14 123.9 . . ?
C13 C14 C15 112.1(3) . . ?
C15 C14 H14 123.9 . . ?
C14 C15 H15 123.6 . . ?
C16 C15 C14 112.8(3) . . ?
C16 C15 H15 123.6 . . ?
C12 C16 S1 119.1(3) . . ?
C15 C16 C12 129.2(3) . . ?
C15 C16 S1 111.7(3) . . ?
C13 S1 C16 91.19(17) . . ?
C21 O21 Li1 138.1(3) . . ?
C21 O22 Zn1 118.3(2) . . ?
C22 O24 Zn1 115.3(2) . 7_566 ?
O21 C21 O22 125.5(3) . . ?
O21 C21 C23 119.2(3) . . ?
O22 C21 C23 115.3(3) . . ?
O23 C22 O24 126.0(3) . . ?
O23 C22 C26 118.6(3) . . ?
O24 C22 C26 115.4(3) . . ?
C21 C23 S2 118.9(3) . . ?
C24 C23 C21 128.8(3) . . ?
C24 C23 S2 112.2(3) . . ?
C23 C24 H24 123.8 . . ?
C23 C24 C25 112.3(3) . . ?
C25 C24 H24 123.8 . . ?
C24 C25 H25 123.9 . . ?
C26 C25 C24 112.2(3) . . ?
C26 C25 H25 123.9 . . ?
C22 C26 S2 119.7(2) . . ?
C25 C26 C22 128.2(3) . . ?
C25 C26 S2 112.0(3) . . ?
C26 S2 C23 91.24(17) . . ?
C11D O1D Li1 160.6(4) . . ?
C11A O1D Li1 119.6(7) . . ?
O1D C11D H11D 116.9 . . ?
O1D C11D N1D 126.2(5) . . ?
N1D C11D H11D 116.9 . . ?
C11D N1D C12D 120.3(5) . . ?
C11D N1D C13D 120.7(5) . . ?
C12D N1D C13D 118.9(5) . . ?
N1D C12D H12A 109.5 . . ?
N1D C12D H12B 109.5 . . ?
N1D C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1D C13D H13A 109.5 . . ?
N1D C13D H13B 109.5 . . ?
N1D C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
Li1 C11A H11A 82.1 . . ?
O1D C11A Li1 37.2(5) . . ?
O1D C11A H11A 119.1 . . ?
O1D C11A N1A 121.9(13) . . ?
N1A C11A Li1 158.4(10) . . ?
N1A C11A H11A 119.1 . . ?
C11A N1A C12A 118.7(13) . . ?
C11A N1A C13A 119.7(14) . . ?
C13A N1A C12A 120.6(10) . . ?
N1A C12A H12D 109.5 . . ?
N1A C12A H12E 109.5 . . ?
N1A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N1A C13A H13D 109.5 . . ?
N1A C13A H13E 109.5 . . ?
N1A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
H1AB N1 H1AC 107.7 . . ?
C1 N1 H1AB 108.8 . . ?
C1 N1 H1AB 108.8 2 . ?
C1 N1 H1AC 108.8 . . ?
C1 N1 H1AC 108.8 2 . ?
C1 N1 C1 114.0(4) . 2 ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2D N2 H2DE 106.2 . . ?
C2 N2 H2D 105.7 . . ?
C2 N2 H2DE 105.7 . . ?
C2 N2 C3 126.4(14) . . ?
C3 N2 H2D 105.7 . . ?
C3 N2 H2DE 105.7 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3D N3 H3DE 106.2 . . ?
C4 N3 H3D 105.8 . . ?
C4 N3 H3DE 105.8 . . ?
C4 N3 C5 126.1(18) . . ?
C5 N3 H3D 105.8 . . ?
C5 N3 H3DE 105.8 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2D C21D H21D 122.6 . . ?
O2D C21D N2D 114.8(15) . . ?
N2D C21D H21D 122.6 . . ?
O2A C21A H21A 123.3 . . ?
O2A C21A N2D 113.4(15) . . ?
N2D C21A H21A 123.3 . . ?
C21D N2D C22D 121.8(12) . . ?
C21A N2D C22D 114.1(11) . . ?
C23D N2D C21D 131.8(13) . . ?
C23D N2D C21A 138.2(13) . . ?
C23D N2D C22D 106.4(8) . . ?
N2D C22D H22A 109.5 . . ?
N2D C22D H22B 109.5 . . ?
N2D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2D C23D H23A 109.5 . . ?
N2D C23D H23B 109.5 . . ?
N2D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
O3D C31D H31D 116.3 . . ?
O3D C31D N3D 127.4(16) . . ?
N3D C31D H31D 116.3 . . ?
C31D N3D C32D 122.0(14) . . ?
C31D N3D C33D 112.7(13) . . ?
C32D N3D C33D 125.0(11) . . ?
N3D C32D H32A 109.5 . . ?
N3D C32D H32B 109.5 . . ?
N3D C32D H32C 109.5 . . ?
H32A C32D H32B 109.5 . . ?
H32A C32D H32C 109.5 . . ?
H32B C32D H32C 109.5 . . ?
N3D C33D H33A 109.5 . . ?
N3D C33D H33B 109.5 . . ?
N3D C33D H33C 109.5 . . ?
H33A C33D H33B 109.5 . . ?
H33A C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Zn1 3.294(6) . ?
Li1 O11 1.914(6) . ?
Li1 O14 1.905(6) 4_465 ?
Li1 O21 1.926(6) . ?
Li1 O1D 1.917(6) . ?
Li1 C11A 2.757(12) . ?
Zn1 O12 1.938(3) . ?
Zn1 O13 1.948(2) 4_465 ?
Zn1 O22 1.947(2) . ?
Zn1 O24 1.966(2) 7_565 ?
O11 C11 1.232(4) . ?
O12 C11 1.277(4) . ?
O13 C12 1.263(4) . ?
O14 C12 1.240(4) . ?
C11 C13 1.486(5) . ?
C12 C16 1.488(5) . ?
C13 C14 1.354(5) . ?
C13 S1 1.713(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(5) . ?
C16 S1 1.714(3) . ?
O21 C21 1.239(4) . ?
O22 C21 1.277(4) . ?
O23 C22 1.234(4) . ?
O24 C22 1.271(4) . ?
C21 C23 1.484(5) . ?
C22 C26 1.485(5) . ?
C23 C24 1.351(5) . ?
C23 S2 1.716(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.419(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(5) . ?
C26 S2 1.709(3) . ?
O1D C11D 1.239(6) . ?
O1D C11A 1.250(9) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.339(7) . ?
N1D C12D 1.444(6) . ?
N1D C13D 1.452(6) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
C11A H11A 0.9500 . ?
C11A N1A 1.345(9) . ?
N1A C12A 1.440(8) . ?
N1A C13A 1.438(8) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
N1 H1AB 0.9100 . ?
N1 H1AC 0.9100 . ?
N1 C1 1.479(4) . ?
N1 C1 1.479(4) 2 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 H2D 0.9100 . ?
N2 H2DE 0.9100 . ?
N2 C2 1.399(11) . ?
N2 C3 1.400(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 H3D 0.9100 . ?
N3 H3DE 0.9100 . ?
N3 C4 1.396(12) . ?
N3 C5 1.398(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O2D C21D 1.257(10) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.355(10) . ?
O2A C21A 1.246(10) . ?
C21A H21A 0.9500 . ?
C21A N2D 1.351(10) . ?
N2D C22D 1.491(14) . ?
N2D C23D 1.329(14) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
O3D C31D 1.259(10) . ?
C31D H31D 0.9500 . ?
C31D N3D 1.337(10) . ?
N3D C32D 1.412(8) . ?
N3D C33D 1.419(8) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
