# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mhy5_sq
_database_code_depnum_ccdc_archive 'CCDC 2044809'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_mhy5_sq             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          17 Note
RESPONSE: Some low-angle reflactions were not integrated because of
beamstop mask.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Li N3 O11 S2 Zn'
_chemical_formula_weight         622.88

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

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'

_cell_length_a                   17.1879(3)
_cell_length_b                   21.8520(4)
_cell_length_c                   18.7739(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7051.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10309
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      28.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91876
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            23124
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         28.852
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7674
_reflns_number_gt                6296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1339P)²+8.8677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7674
_refine_ls_number_parameters     488
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.453
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.123




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mhyhdmf_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2044811'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT111_mhyhdmf_3_sq        
;
PROBLEM:  ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit

RESPONSE: Solution in Pnma space group give much higher R values.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 Li2 N4 O21 Zn2'
_chemical_formula_weight         935.26

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.4559(2)
_cell_length_b                   16.5321(4)
_cell_length_c                   24.7285(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4274.52(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    13882
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      28.95

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            32320
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             7878
_reflns_number_gt                7449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.883

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+6.8820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.487(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7878
_refine_ls_number_parameters     511
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.32744(5) 0.43024(4) 0.70442(2) 0.01905(17) Uani 1 1 d . . . . .
Zn2 Zn 0.18826(5) -0.07115(4) 0.53879(2) 0.01866(17) Uani 1 1 d . . . . .
Li1 Li 0.0872(9) 0.5305(7) 0.6587(5) 0.0244(18) Uani 1 1 d . U . . .
Li2 Li 0.4302(9) 0.0274(8) 0.5820(4) 0.023(2) Uani 1 1 d . . . . .
O11 O 0.4292(4) 0.5229(3) 0.68217(19) 0.0253(10) Uani 1 1 d . . . . .
O12 O 0.2500(4) 0.5750(3) 0.6484(2) 0.0357(12) Uani 1 1 d . U . . .
O13 O 0.3613(4) 0.7193(3) 0.63136(18) 0.0223(9) Uani 1 1 d . . . . .
O14 O 0.2805(4) 0.8556(3) 0.58474(18) 0.0218(9) Uani 1 1 d . . . . .
O15 O 0.4508(3) 0.9232(3) 0.61582(18) 0.0195(9) Uani 1 1 d . . . . .
C11 C 0.3629(6) 0.5794(4) 0.6614(3) 0.0274(15) Uani 1 1 d . . . . .
C12 C 0.4313(5) 0.6568(4) 0.6542(3) 0.0199(13) Uani 1 1 d . . . . .
C13 C 0.5503(5) 0.6821(4) 0.6646(3) 0.0251(14) Uani 1 1 d . . . . .
H13 H 0.617758 0.650859 0.679641 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5566(6) 0.7661(4) 0.6484(3) 0.0278(14) Uani 1 1 d . . . . .
H14 H 0.628829 0.800856 0.649803 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4403(5) 0.7840(4) 0.6312(3) 0.0191(12) Uani 1 1 d . . . . .
C16 C 0.3871(5) 0.8616(4) 0.6084(2) 0.0198(13) Uani 1 1 d . . . . .
O21 O 0.0684(4) 0.4254(3) 0.6231(2) 0.0292(10) Uani 1 1 d . U . . .
O22 O 0.2349(4) 0.3568(3) 0.6575(2) 0.0295(11) Uani 1 1 d . . . . .
O23 O 0.1581(4) 0.2192(3) 0.61014(18) 0.0228(9) Uani 1 1 d . . . . .
O24 O 0.2696(4) 0.0738(3) 0.5952(2) 0.0382(12) Uani 1 1 d . . . . .
O25 O 0.0901(4) 0.0241(3) 0.5612(2) 0.0287(11) Uani 1 1 d . . . . .
C21 C 0.1310(6) 0.3617(4) 0.6315(2) 0.0209(12) Uani 1 1 d . U . . .
C22 C 0.0808(5) 0.2857(4) 0.6106(3) 0.0257(13) Uani 1 1 d . U . . .
C23 C -0.0375(7) 0.2641(4) 0.5893(3) 0.0326(14) Uani 1 1 d . U . . .
H23 H -0.108697 0.298826 0.583942 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0318(6) 0.1821(4) 0.5774(3) 0.0355(16) Uani 1 1 d . U . . .
H24 H -0.098415 0.149696 0.562798 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0869(6) 0.1577(4) 0.5906(3) 0.0285(15) Uani 1 1 d . . . . .
C26 C 0.1558(6) 0.0801(4) 0.5821(3) 0.0238(14) Uani 1 1 d . . . . .
O31 O 0.4453(11) 0.0196(7) 0.5079(6) 0.0283(19) Uani 0.511(13) 1 d D U P A 1
O31' O 0.4632(13) -0.0081(7) 0.5054(7) 0.039(2) Uani 0.489(13) 1 d D U P A 2
O32 O 0.2797(4) -0.0503(3) 0.47168(18) 0.0295(10) Uani 1 1 d D U . . .
O33 O 0.3625(16) -0.0185(9) 0.3704(8) 0.0304(16) Uani 0.511(13) 1 d D U P A 1
O33' O 0.3657(17) -0.0318(9) 0.3709(8) 0.0296(16) Uani 0.489(13) 1 d D U P A 2
O34 O 0.2648(4) -0.0510(3) 0.27141(18) 0.0292(10) Uani 1 1 d D U . . .
O35 O 0.4301(15) 0.0177(8) 0.2343(7) 0.031(2) Uani 0.511(13) 1 d D U P A 1
O35' O 0.4401(16) -0.0070(9) 0.2296(7) 0.030(2) Uani 0.489(13) 1 d D U P A 2
C32 C 0.4283(13) 0.0049(10) 0.4153(7) 0.0317(16) Uani 0.511(13) 1 d D U P A 1
C31 C 0.3790(7) -0.0088(4) 0.4715(6) 0.0304(17) Uani 0.511(13) 1 d D U P A 1
C33 C 0.5398(13) 0.0384(11) 0.4009(6) 0.0379(19) Uani 0.511(13) 1 d D U P A 1
H33 H 0.607634 0.053082 0.424527 0.046 Uiso 0.511(13) 1 calc R U P A 1
C34 C 0.5378(12) 0.0480(9) 0.3430(6) 0.0342(18) Uani 0.511(13) 1 d D U P A 1
H34 H 0.597098 0.076757 0.321171 0.041 Uiso 0.511(13) 1 calc R U P A 1
C35 C 0.4322(14) 0.0068(9) 0.3265(7) 0.0313(16) Uani 0.511(13) 1 d D U P A 1
C36 C 0.3710(11) -0.0136(10) 0.2735(7) 0.0299(17) Uani 0.511(13) 1 d D U P A 1
C31' C 0.3915(8) -0.0246(4) 0.4672(6) 0.0284(17) Uani 0.489(13) 1 d D U P A 2
C32' C 0.4485(13) -0.0160(9) 0.4120(7) 0.0302(17) Uani 0.489(13) 1 d D U P A 2
C33' C 0.5669(12) 0.0020(9) 0.3964(6) 0.0328(18) Uani 0.489(13) 1 d D U P A 2
H33' H 0.641158 0.008417 0.418164 0.039 Uiso 0.489(13) 1 calc R U P A 2
C34' C 0.5551(13) 0.0095(11) 0.3389(6) 0.0349(19) Uani 0.489(13) 1 d D U P A 2
H34' H 0.618356 0.029532 0.314786 0.042 Uiso 0.489(13) 1 calc R U P A 2
C35' C 0.4380(14) -0.0172(9) 0.3254(7) 0.0294(17) Uani 0.489(13) 1 d D U P A 2
C36' C 0.3768(10) -0.0235(11) 0.2711(7) 0.0307(17) Uani 0.489(13) 1 d D U P A 2
O1D O 0.4715(4) 0.3614(3) 0.7293(2) 0.0341(12) Uani 1 1 d . U . . .
C11D C 0.5857(6) 0.3798(6) 0.7235(3) 0.0421(18) Uani 1 1 d . U . . .
H11D H 0.605929 0.429651 0.706433 0.051 Uiso 1 1 calc R U . . .
N1D N 0.6823(5) 0.3321(5) 0.7403(3) 0.0491(18) Uani 1 1 d . U . . .
C12D C 0.6550(10) 0.2571(6) 0.7732(4) 0.067(3) Uani 1 1 d . U . . .
H12A H 0.693612 0.210026 0.755504 0.100 Uiso 1 1 calc R U . . .
H12B H 0.562303 0.249232 0.775963 0.100 Uiso 1 1 calc R U . . .
H12C H 0.691287 0.263380 0.809494 0.100 Uiso 1 1 calc R U . . .
C13D C 0.8124(7) 0.3483(6) 0.7271(4) 0.055(2) Uani 1 1 d . U . . .
H13A H 0.864810 0.344819 0.759875 0.083 Uiso 1 1 calc R U . . .
H13B H 0.819505 0.402702 0.711670 0.083 Uiso 1 1 calc R U . . .
H13C H 0.842536 0.308433 0.700649 0.083 Uiso 1 1 calc R U . . .
O2D O 0.0425(4) -0.1383(3) 0.5131(2) 0.0268(10) Uani 1 1 d . U . . .
C21D C -0.0713(6) -0.1165(6) 0.5182(3) 0.0337(14) Uani 1 1 d . U . . .
H21D H -0.085097 -0.065049 0.534248 0.040 Uiso 1 1 calc R U . . .
N2D N -0.1701(5) -0.1553(5) 0.5043(3) 0.0444(16) Uani 1 1 d . U . . .
C22D C -0.1588(10) -0.2336(6) 0.4823(4) 0.070(3) Uani 1 1 d . U . . .
H22A H -0.150083 -0.229833 0.442876 0.105 Uiso 1 1 calc R U . . .
H22B H -0.235354 -0.265130 0.491160 0.105 Uiso 1 1 calc R U . . .
H22C H -0.083202 -0.260322 0.497401 0.105 Uiso 1 1 calc R U . . .
C23D C -0.3028(8) -0.1174(7) 0.5073(4) 0.074(3) Uani 1 1 d . U . . .
H23A H -0.351452 -0.142811 0.536651 0.110 Uiso 1 1 calc R U . . .
H23B H -0.347512 -0.125814 0.472962 0.110 Uiso 1 1 calc R U . . .
H23C H -0.294735 -0.059314 0.514358 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Li1 3.214(10) . ?
Zn1 O11 1.944(4) . ?
Zn1 O22 1.939(5) . ?
Zn1 O34 1.941(4) 4 ?
Zn1 O1D 1.985(4) . ?
Zn2 Li2 3.193(11) . ?
Zn2 O14 1.921(4) 1_545 ?
Zn2 O25 1.960(5) . ?
Zn2 O32 1.946(4) . ?
Zn2 O2D 1.989(4) . ?
Li1 Li2 2.685(10) 3_455 ?
Li1 O12 1.871(11) . ?
Li1 O15 1.936(11) 3_465 ?
Li1 O21 1.957(13) . ?
Li1 O35 1.89(2) 4 ?
Li1 O35' 1.88(2) 4 ?
Li2 O15 1.928(12) 1_545 ?
Li2 O21 1.931(11) 3 ?
Li2 O24 1.875(11) . ?
Li2 O31 1.844(18) . ?
Li2 O31' 2.01(2) . ?
O11 C11 1.272(8) . ?
O12 C11 1.226(8) . ?
O13 C12 1.386(7) . ?
O13 C15 1.352(7) . ?
O14 C16 1.263(7) . ?
O15 C16 1.231(7) . ?
C11 C12 1.476(9) . ?
C12 C13 1.338(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.447(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.323(8) . ?
C15 C16 1.506(9) . ?
O21 C21 1.258(7) . ?
O22 C21 1.264(7) . ?
O23 C22 1.366(7) . ?
O23 C25 1.350(8) . ?
O24 C26 1.238(8) . ?
O25 C26 1.263(8) . ?
C21 C22 1.456(9) . ?
C22 C23 1.390(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.345(9) . ?
C25 C26 1.486(9) . ?
O31 C31 1.228(8) . ?
O31' C31' 1.236(9) . ?
O32 C31 1.244(8) . ?
O32 C31' 1.249(9) . ?
O33 C32 1.360(9) . ?
O33 C35 1.373(9) . ?
O33' C32' 1.361(9) . ?
O33' C35' 1.376(9) . ?
O34 C36 1.273(9) . ?
O34 C36' 1.257(9) . ?
O35 C36 1.261(9) . ?
O35' C36' 1.251(9) . ?
C32 C31 1.501(9) . ?
C32 C33 1.338(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.441(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(10) . ?
C35 C36 1.498(9) . ?
C31' C32' 1.495(9) . ?
C32' C33' 1.331(10) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.434(10) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.343(10) . ?
C35' C36' 1.490(10) . ?
O1D C11D 1.240(8) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.347(10) . ?
N1D C12D 1.511(13) . ?
N1D C13D 1.425(9) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O2D C21D 1.250(8) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.263(9) . ?
N2D C22D 1.409(13) . ?
N2D C23D 1.525(11) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?

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 Zn1 Li1 85.5(2) . . ?
O11 Zn1 O1D 97.13(19) . . ?
O22 Zn1 Li1 73.9(2) . . ?
O22 Zn1 O11 126.7(2) . . ?
O22 Zn1 O34 111.28(19) . 4 ?
O22 Zn1 O1D 101.86(19) . . ?
O34 Zn1 Li1 80.2(2) 4 . ?
O34 Zn1 O11 112.79(19) 4 . ?
O34 Zn1 O1D 101.8(2) 4 . ?
O1D Zn1 Li1 175.7(3) . . ?
O14 Zn2 Li2 74.1(2) 1_545 . ?
O14 Zn2 O25 127.0(2) 1_545 . ?
O14 Zn2 O32 111.69(18) 1_545 . ?
O14 Zn2 O2D 102.78(19) 1_545 . ?
O25 Zn2 Li2 84.8(2) . . ?
O25 Zn2 O2D 97.91(19) . . ?
O32 Zn2 Li2 78.8(2) . . ?
O32 Zn2 O25 110.9(2) . . ?
O32 Zn2 O2D 101.73(19) . . ?
O2D Zn2 Li2 176.8(2) . . ?
Li2 Li1 Zn1 122.8(3) 3_455 . ?
O12 Li1 Zn1 62.6(3) . . ?
O12 Li1 Li2 126.9(5) . 3_455 ?
O12 Li1 O15 116.2(6) . 3_465 ?
O12 Li1 O21 112.3(6) . . ?
O12 Li1 O35 105.4(7) . 4 ?
O12 Li1 O35' 113.2(7) . 4 ?
O15 Li1 Zn1 166.6(6) 3_465 . ?
O15 Li1 Li2 45.8(4) 3_465 3_455 ?
O15 Li1 O21 91.8(5) 3_465 . ?
O21 Li1 Zn1 77.2(4) . . ?
O21 Li1 Li2 45.9(3) . 3_455 ?
O35 Li1 Zn1 70.7(6) 4 . ?
O35 Li1 Li2 126.9(6) 4 3_455 ?
O35 Li1 O15 121.0(8) 4 3_465 ?
O35 Li1 O21 109.6(7) 4 . ?
O35' Li1 Zn1 67.7(6) 4 . ?
O35' Li1 O21 96.4(7) 4 . ?
Li1 Li2 Zn2 122.6(3) 3 . ?
O15 Li2 Zn2 77.1(4) 1_545 . ?
O15 Li2 Li1 46.1(3) 1_545 3 ?
O15 Li2 O21 92.8(5) 1_545 3 ?
O15 Li2 O31' 97.4(7) 1_545 . ?
O21 Li2 Zn2 167.1(5) 3 . ?
O21 Li2 Li1 46.7(4) 3 3 ?
O21 Li2 O31' 119.0(6) 3 . ?
O24 Li2 Zn2 63.7(3) . . ?
O24 Li2 Li1 124.8(5) . 3 ?
O24 Li2 O15 112.9(5) . 1_545 ?
O24 Li2 O21 114.4(7) . 3 ?
O24 Li2 O31' 115.9(6) . . ?
O31 Li2 Zn2 72.5(5) . . ?
O31 Li2 Li1 128.7(6) . 3 ?
O31 Li2 O15 111.0(8) . 1_545 ?
O31 Li2 O21 119.2(7) . 3 ?
O31 Li2 O24 106.2(6) . . ?
O31' Li2 Zn2 70.9(5) . . ?
C11 O11 Zn1 113.3(4) . . ?
C11 O12 Li1 149.8(6) . . ?
C15 O13 C12 105.6(4) . . ?
C16 O14 Zn2 131.9(4) . 1_565 ?
Li2 O15 Li1 88.1(5) 1_565 3_565 ?
C16 O15 Li1 143.9(5) . 3_565 ?
C16 O15 Li2 127.9(5) . 1_565 ?
O11 C11 C12 115.0(6) . . ?
O12 C11 O11 125.9(6) . . ?
O12 C11 C12 119.2(6) . . ?
O13 C12 C11 116.1(5) . . ?
C13 C12 O13 109.7(5) . . ?
C13 C12 C11 134.2(6) . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.8(6) . . ?
C14 C13 H13 126.6 . . ?
C13 C14 H14 127.4 . . ?
C15 C14 C13 105.3(5) . . ?
C15 C14 H14 127.4 . . ?
O13 C15 C16 116.7(5) . . ?
C14 C15 O13 112.5(6) . . ?
C14 C15 C16 130.6(6) . . ?
O14 C16 C15 115.6(5) . . ?
O15 C16 O14 127.7(6) . . ?
O15 C16 C15 116.7(5) . . ?
Li2 O21 Li1 87.4(5) 3_455 . ?
C21 O21 Li1 128.1(5) . . ?
C21 O21 Li2 144.5(6) . 3_455 ?
C21 O22 Zn1 133.9(4) . . ?
C25 O23 C22 106.4(5) . . ?
C26 O24 Li2 148.1(6) . . ?
C26 O25 Zn2 114.8(4) . . ?
O21 C21 O22 125.7(6) . . ?
O21 C21 C22 118.4(5) . . ?
O22 C21 C22 115.8(5) . . ?
O23 C22 C21 118.9(5) . . ?
O23 C22 C23 108.5(5) . . ?
C23 C22 C21 132.6(6) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 C22 107.1(6) . . ?
C24 C23 H23 126.5 . . ?
C23 C24 H24 126.8 . . ?
C25 C24 C23 106.3(6) . . ?
C25 C24 H24 126.8 . . ?
O23 C25 C26 115.7(5) . . ?
C24 C25 O23 111.7(6) . . ?
C24 C25 C26 132.2(6) . . ?
O24 C26 O25 124.6(6) . . ?
O24 C26 C25 120.1(6) . . ?
O25 C26 C25 115.3(6) . . ?
C31 O31 Li2 134.9(12) . . ?
C31' O31' Li2 132.8(11) . . ?
C31 O32 Zn2 120.7(7) . . ?
C31' O32 Zn2 126.6(8) . . ?
C32 O33 C35 106.8(12) . . ?
C32' O33' C35' 103.2(13) . . ?
C36 O34 Zn1 123.1(8) . 4_544 ?
C36 O35 Li1 139.4(14) . 4_544 ?
O33 C32 C31 122.6(12) . . ?
C33 C32 O33 110.0(13) . . ?
C33 C32 C31 127.4(13) . . ?
O31 C31 O32 132.8(12) . . ?
O31 C31 C32 115.2(11) . . ?
O32 C31 C32 111.9(10) . . ?
C32 C33 H33 126.4 . . ?
C32 C33 C34 107.2(13) . . ?
C34 C33 H33 126.4 . . ?
C33 C34 H34 127.6 . . ?
C35 C34 C33 104.8(14) . . ?
C35 C34 H34 127.6 . . ?
O33 C35 C36 113.4(12) . . ?
C34 C35 O33 110.2(13) . . ?
C34 C35 C36 136.2(14) . . ?
O34 C36 C35 121.2(11) . . ?
O35 C36 O34 126.6(14) . . ?
O35 C36 C35 111.8(12) . . ?
O31' C31' O32 125.1(13) . . ?
O31' C31' C32' 115.7(11) . . ?
O32 C31' C32' 119.1(10) . . ?
O33' C32' C31' 114.3(12) . . ?
C33' C32' O33' 114.7(13) . . ?
C33' C32' C31' 131.0(13) . . ?
C32' C33' H33' 128.4 . . ?
C32' C33' C34' 103.1(13) . . ?
C34' C33' H33' 128.4 . . ?
C33' C34' H34' 126.4 . . ?
C35' C34' C33' 107.3(13) . . ?
C35' C34' H34' 126.4 . . ?
O33' C35' C36' 119.2(12) . . ?
C34' C35' O33' 110.8(13) . . ?
C34' C35' C36' 129.6(13) . . ?
O34 C36' C35' 114.9(11) . . ?
O35' C36' O34 125.2(15) . . ?
O35' C36' C35' 119.8(12) . . ?
C11D O1D Zn1 123.7(5) . . ?
O1D C11D H11D 118.5 . . ?
O1D C11D N1D 122.9(8) . . ?
N1D C11D H11D 118.5 . . ?
C11D N1D C12D 120.3(7) . . ?
C11D N1D C13D 122.4(8) . . ?
C13D N1D C12D 117.3(7) . . ?
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 . . ?
C21D O2D Zn2 122.5(5) . . ?
O2D C21D H21D 116.4 . . ?
O2D C21D N2D 127.2(9) . . ?
N2D C21D H21D 116.4 . . ?
C21D N2D C22D 120.2(8) . . ?
C21D N2D C23D 121.5(9) . . ?
C22D N2D C23D 118.2(7) . . ?
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 . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.064







####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ee2_3
_database_code_depnum_ccdc_archive 'CCDC 2044810'
loop_
_audit_author_name
_audit_author_address
'Denis G. Samsonenko'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_ee2_3               
;
PROBLEM: Short Inter D...A Contact  O1W    ..  O7D     ..       2.78 Ang.
RESPONSE: There are H bonding between water and DMF molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H98 Li4 N12 O37 S6 Zn4'
_chemical_formula_weight         2205.22

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9814(4)
_cell_length_b                   11.0946(2)
_cell_length_c                   27.7903(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.100(2)
_cell_angle_gamma                90
_cell_volume                     5544.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11400
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             2276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            28456
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10896
_reflns_number_gt                10122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;Refined as a 2-component twin (0.743(1)/0.257(1)).
Twin Matrix: -1 0 0  0 -1 0  0 0 1,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+15.5260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10896
_refine_ls_number_parameters     674
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48017(4) 0.17283(6) 0.44189(3) 0.02500(17) Uani 1 1 d . . . . .
Li1 Li 0.5394(6) 0.4311(8) 0.4712(4) 0.030(2) Uani 1 1 d . . . . .
Zn2 Zn 0.03268(4) 0.07142(6) 0.58445(3) 0.0222(2) Uani 0.839(3) 1 d . . P A 1
Li2 Li -0.0194(2) 0.3305(3) 0.61800(12) 0.0336(11) Uani 0.839(3) 1 d . . P A 1
Zn2' Zn -0.0194(2) 0.3305(3) 0.61800(12) 0.0336(11) Uani 0.161(3) 1 d . . P A 2
Li2' Li 0.03268(4) 0.07142(6) 0.58445(3) 0.0222(2) Uani 0.161(3) 1 d . . P A 2
O11 O 0.5371(3) 0.4299(5) 0.40437(16) 0.0496(13) Uani 1 1 d . . . . .
O12 O 0.4891(3) 0.2536(4) 0.38031(15) 0.0375(11) Uani 1 1 d . . . . .
O13 O 0.4762(3) 0.2773(4) 0.17146(16) 0.0412(11) Uani 1 1 d . . . . .
O14 O 0.5388(3) 0.4462(4) 0.15325(15) 0.0435(12) Uani 1 1 d . . . . .
C11 C 0.5167(4) 0.3578(6) 0.3734(2) 0.0342(14) Uani 1 1 d . . . . .
C12 C 0.5238(4) 0.3928(6) 0.3217(2) 0.0318(13) Uani 1 1 d . . . . .
C13 C 0.5575(5) 0.4925(7) 0.3039(3) 0.0469(19) Uani 1 1 d . . . . .
H13 H 0.580010 0.552755 0.323350 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5552(5) 0.4966(7) 0.2534(3) 0.0478(19) Uani 1 1 d . . . . .
H14 H 0.575436 0.560599 0.234850 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5212(4) 0.3998(5) 0.2342(2) 0.0332(14) Uani 1 1 d . . . . .
C16 C 0.5104(4) 0.3703(6) 0.1824(2) 0.0327(13) Uani 1 1 d . . . . .
S1 S 0.49048(9) 0.30170(13) 0.27734(5) 0.0311(3) Uani 1 1 d . . . . .
O21 O 0.5724(3) 0.1252(4) 0.47230(18) 0.0385(11) Uani 1 1 d . . . . .
O22 O 0.6009(3) 0.3125(4) 0.4941(2) 0.0418(12) Uani 1 1 d . . . . .
O23 O 0.9068(3) 0.2820(4) 0.57064(17) 0.0354(10) Uani 1 1 d . . . . .
O24 O 0.9343(2) 0.0871(4) 0.55959(19) 0.0379(10) Uani 1 1 d . . . . .
C21 C 0.6164(4) 0.2037(6) 0.4899(2) 0.0316(14) Uani 1 1 d . . . . .
C22 C 0.6887(4) 0.1607(6) 0.5074(3) 0.0359(15) Uani 1 1 d . . . . .
C23 C 0.7134(5) 0.0479(8) 0.5108(4) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.684117 -0.020532 0.502834 0.086 Uiso 1 1 calc R U . . .
C24 C 0.7862(5) 0.0400(7) 0.5271(4) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.812132 -0.034123 0.530485 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8173(4) 0.1513(6) 0.5381(3) 0.0348(15) Uani 1 1 d . . . . .
C26 C 0.8911(3) 0.1779(6) 0.5577(2) 0.0307(13) Uani 1 1 d . . . . .
S2 S 0.75321(9) 0.26337(13) 0.52742(6) 0.0309(3) Uani 1 1 d . . . . .
O31 O 0.4412(2) 0.4148(3) 0.50000(15) 0.0251(8) Uani 1 1 d . . . . .
O32 O 0.3996(2) 0.2304(4) 0.48156(16) 0.0298(9) Uani 1 1 d . . . . .
O33 O 0.1118(3) 0.1705(4) 0.55965(18) 0.0371(10) Uani 1 1 d . . . . .
O34 O 0.0787(2) 0.3421(4) 0.59708(17) 0.0372(11) Uani 1 1 d . . . . .
C31 C 0.3928(3) 0.3339(5) 0.5010(2) 0.0230(11) Uani 1 1 d . . . . .
C32 C 0.3224(3) 0.3541(5) 0.5273(2) 0.0246(12) Uani 1 1 d . . . . .
C33 C 0.3000(4) 0.4521(6) 0.5542(2) 0.0329(13) Uani 1 1 d . . . . .
H33 H 0.329731 0.521844 0.559191 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2285(3) 0.4372(5) 0.5733(2) 0.0324(14) Uani 1 1 d . . . . .
H34 H 0.204421 0.495830 0.592630 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1969(3) 0.3283(5) 0.5609(2) 0.0289(12) Uani 1 1 d . . . . .
C36 C 0.1235(3) 0.2788(6) 0.5743(2) 0.0301(13) Uani 1 1 d . . . . .
S3 S 0.25557(8) 0.24407(12) 0.52601(6) 0.0281(3) Uani 1 1 d . . . . .
O1D O 0.4435(3) 0.0164(4) 0.41725(19) 0.0473(13) Uani 1 1 d . U . . .
C11D C 0.4819(6) -0.0740(7) 0.4152(3) 0.058(2) Uani 1 1 d . U . . .
H11D H 0.530395 -0.071204 0.428692 0.070 Uiso 1 1 calc R U . . .
N1D N 0.4593(7) -0.1766(7) 0.3948(3) 0.083(2) Uani 1 1 d . U . . .
C12D C 0.3841(8) -0.1803(11) 0.3738(4) 0.094(3) Uani 1 1 d . U . . .
H12A H 0.387372 -0.201284 0.339668 0.142 Uiso 1 1 calc R U . . .
H12B H 0.360550 -0.101032 0.377229 0.142 Uiso 1 1 calc R U . . .
H12C H 0.354236 -0.240907 0.390682 0.142 Uiso 1 1 calc R U . . .
C13D C 0.5067(10) -0.2735(10) 0.3914(4) 0.108(4) Uani 1 1 d . U . . .
H13A H 0.515436 -0.307185 0.423500 0.163 Uiso 1 1 calc R U . . .
H13B H 0.554018 -0.247260 0.377493 0.163 Uiso 1 1 calc R U . . .
H13C H 0.484249 -0.335223 0.370704 0.163 Uiso 1 1 calc R U . . .
O2D O 0.0544(2) -0.0980(3) 0.56543(16) 0.0308(9) Uani 1 1 d . . . . .
C21D C 0.0038(4) -0.1663(5) 0.5524(2) 0.0308(13) Uani 1 1 d . . . . .
H21D H -0.043576 -0.131943 0.545924 0.037 Uiso 1 1 calc R U . . .
N2D N 0.0115(3) -0.2846(4) 0.54706(17) 0.0288(11) Uani 1 1 d . . . . .
C22D C 0.0813(4) -0.3435(6) 0.5566(3) 0.0473(18) Uani 1 1 d . . . . .
H22A H 0.100372 -0.379170 0.526799 0.071 Uiso 1 1 calc R U . . .
H22B H 0.073985 -0.407073 0.580627 0.071 Uiso 1 1 calc R U . . .
H22C H 0.117170 -0.284462 0.568871 0.071 Uiso 1 1 calc R U . . .
C23D C -0.0494(4) -0.3605(6) 0.5310(3) 0.0393(16) Uani 1 1 d . . . . .
H23A H -0.038113 -0.392791 0.498993 0.059 Uiso 1 1 calc R U . . .
H23B H -0.095208 -0.312679 0.529399 0.059 Uiso 1 1 calc R U . . .
H23C H -0.056146 -0.427211 0.553664 0.059 Uiso 1 1 calc R U . . .
O3D O -0.0453(3) 0.4925(4) 0.64232(19) 0.0466(12) Uani 1 1 d . U . . .
C31D C -0.0485(7) 0.5860(9) 0.6629(4) 0.079(2) Uani 1 1 d . U . . .
H31D H -0.043063 0.654720 0.642796 0.094 Uiso 1 1 calc R U . . .
N3D N -0.0582(6) 0.6107(7) 0.7079(3) 0.082(2) Uani 1 1 d . U . . .
C32D C -0.0741(9) 0.5046(11) 0.7398(4) 0.106(4) Uani 1 1 d . U . . .
H32A H -0.124021 0.512736 0.753550 0.159 Uiso 1 1 calc R U . . .
H32B H -0.037316 0.501591 0.765852 0.159 Uiso 1 1 calc R U . . .
H32C H -0.071385 0.430192 0.720894 0.159 Uiso 1 1 calc R U . . .
C33D C -0.0593(10) 0.7248(12) 0.7308(5) 0.119(4) Uani 1 1 d . U . . .
H33A H -0.032541 0.719876 0.761479 0.179 Uiso 1 1 calc R U . . .
H33B H -0.110868 0.749045 0.736651 0.179 Uiso 1 1 calc R U . . .
H33C H -0.035123 0.784542 0.710028 0.179 Uiso 1 1 calc R U . . .
O4D O 0.2782(5) -0.3515(8) 0.3098(3) 0.095(2) Uani 1 1 d . U . . .
C41D C 0.2431(6) -0.4004(10) 0.3426(4) 0.074(2) Uani 1 1 d . U . . .
H41D H 0.193796 -0.372948 0.348264 0.089 Uiso 1 1 calc R U . . .
N4D N 0.2688(4) -0.4886(7) 0.3706(3) 0.0661(19) Uani 1 1 d . U . . .
C42D C 0.3432(6) -0.5340(10) 0.3639(5) 0.095(3) Uani 1 1 d . U . . .
H42A H 0.368892 -0.536933 0.395049 0.142 Uiso 1 1 calc R U . . .
H42B H 0.370434 -0.480795 0.342014 0.142 Uiso 1 1 calc R U . . .
H42C H 0.340920 -0.615314 0.350191 0.142 Uiso 1 1 calc R U . . .
C43D C 0.2224(5) -0.5389(8) 0.4082(4) 0.069(2) Uani 1 1 d . U . . .
H43A H 0.248202 -0.532749 0.439163 0.103 Uiso 1 1 calc R U . . .
H43B H 0.212046 -0.623734 0.401050 0.103 Uiso 1 1 calc R U . . .
H43C H 0.175445 -0.494078 0.409727 0.103 Uiso 1 1 calc R U . . .
O5D O 0.1478(5) -0.8222(6) 0.3846(3) 0.091(2) Uani 1 1 d . U . . .
C51D C 0.1535(7) -0.9152(10) 0.3601(4) 0.083(3) Uani 1 1 d . U . . .
H51D H 0.118632 -0.977476 0.366428 0.100 Uiso 1 1 calc R U . . .
N5D N 0.2015(5) -0.9362(8) 0.3272(4) 0.087(2) Uani 1 1 d . U . . .
C52D C 0.2008(7) -1.0443(11) 0.2979(5) 0.094(3) Uani 1 1 d . U . . .
H52A H 0.194619 -1.022223 0.264011 0.141 Uiso 1 1 calc R U . . .
H52B H 0.159415 -1.096120 0.307868 0.141 Uiso 1 1 calc R U . . .
H52C H 0.247803 -1.087768 0.302113 0.141 Uiso 1 1 calc R U . . .
C53D C 0.2623(8) -0.8485(12) 0.3169(6) 0.113(4) Uani 1 1 d . U . . .
H53A H 0.300572 -0.887694 0.297287 0.170 Uiso 1 1 calc R U . . .
H53B H 0.284359 -0.821070 0.347255 0.170 Uiso 1 1 calc R U . . .
H53C H 0.241966 -0.779276 0.299402 0.170 Uiso 1 1 calc R U . . .
O6D O 0.6401(10) -0.0496(14) 0.3557(6) 0.090(4) Uani 0.5 1 d . U P . .
C61D C 0.6520(12) 0.0602(18) 0.3568(7) 0.068(3) Uani 0.5 1 d . U P . .
H61D H 0.611221 0.111968 0.350193 0.082 Uiso 0.5 1 calc R U P . .
N6D N 0.7163(8) 0.1114(13) 0.3664(5) 0.051(3) Uani 0.5 1 d . U P . .
C62D C 0.7727(10) 0.0436(16) 0.3823(7) 0.059(4) Uani 0.5 1 d . U P . .
H62A H 0.783835 0.064812 0.415752 0.089 Uiso 0.5 1 calc R U P . .
H62B H 0.816686 0.058105 0.362337 0.089 Uiso 0.5 1 calc R U P . .
H62C H 0.758842 -0.041668 0.380403 0.089 Uiso 0.5 1 calc R U P . .
C63D C 0.7194(9) 0.2422(13) 0.3720(6) 0.046(3) Uani 0.5 1 d . U P . .
H63A H 0.759146 0.274822 0.351699 0.069 Uiso 0.5 1 calc R U P . .
H63B H 0.729420 0.262138 0.405707 0.069 Uiso 0.5 1 calc R U P . .
H63C H 0.671692 0.277332 0.362235 0.069 Uiso 0.5 1 calc R U P . .
O7D O 0.8670(10) 0.397(2) 0.3043(6) 0.103(4) Uani 0.5 1 d . U P . .
C71D C 0.8642(14) 0.522(3) 0.3034(9) 0.089(4) Uani 0.5 1 d . U P . .
H71D H 0.906188 0.562269 0.316329 0.107 Uiso 0.5 1 calc R U P . .
N7D N 0.8156(9) 0.5839(19) 0.2885(6) 0.077(4) Uani 0.5 1 d . U P . .
C72D C 0.8123(12) 0.714(2) 0.2976(8) 0.087(5) Uani 0.5 1 d . U P . .
H72A H 0.810307 0.757367 0.266829 0.130 Uiso 0.5 1 calc R U P . .
H72B H 0.856648 0.739204 0.315508 0.130 Uiso 0.5 1 calc R U P . .
H72C H 0.767748 0.732860 0.316401 0.130 Uiso 0.5 1 calc R U P . .
C73D C 0.7548(11) 0.525(2) 0.2708(9) 0.088(5) Uani 0.5 1 d . U P . .
H73A H 0.739936 0.561529 0.240149 0.132 Uiso 0.5 1 calc R U P . .
H73B H 0.713837 0.531331 0.293838 0.132 Uiso 0.5 1 calc R U P . .
H73C H 0.767111 0.439926 0.265679 0.132 Uiso 0.5 1 calc R U P . .
O1W O 0.6144(11) 0.7766(15) 0.2827(7) 0.105(5) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Li1 3.163(9) . ?
Zn1 O12 1.939(4) . ?
Zn1 O21 1.934(5) . ?
Zn1 O32 1.930(4) . ?
Zn1 O1D 1.979(5) . ?
Li1 Li1 2.63(2) 3_666 ?
Li1 O11 1.859(11) . ?
Li1 O22 1.832(11) . ?
Li1 O31 1.919(10) 3_666 ?
Li1 O31 1.947(12) . ?
Zn2 Li2 3.164(3) . ?
Zn2 O14 1.925(4) 4_566 ?
Zn2 O24 1.906(5) 1_455 ?
Zn2 O33 1.927(4) . ?
Zn2 O2D 1.992(4) . ?
Li2 O13 1.909(5) 4_566 ?
Li2 O23 1.944(6) 1_455 ?
Li2 O34 1.862(6) . ?
Li2 O3D 1.976(6) . ?
Zn2' Li2' 3.164(3) . ?
Zn2' O13 1.909(5) 4_566 ?
Zn2' O23 1.944(6) 1_455 ?
Zn2' O34 1.862(6) . ?
Zn2' O3D 1.976(6) . ?
Li2' O14 1.925(4) 4_566 ?
Li2' O24 1.906(5) 1_455 ?
Li2' O33 1.927(4) . ?
Li2' O2D 1.992(4) . ?
O11 C11 1.230(8) . ?
O12 C11 1.273(8) . ?
O13 C16 1.238(8) . ?
O14 C16 1.276(8) . ?
C11 C12 1.494(9) . ?
C12 C13 1.355(9) . ?
C12 S1 1.702(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(10) . ?
C15 C16 1.491(9) . ?
C15 S1 1.710(6) . ?
O21 C21 1.274(8) . ?
O22 C21 1.244(8) . ?
O23 C26 1.241(8) . ?
O24 C26 1.273(7) . ?
C21 C22 1.467(9) . ?
C22 C23 1.332(10) . ?
C22 S2 1.718(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(10) . ?
C25 C26 1.465(9) . ?
C25 S2 1.720(6) . ?
O31 C31 1.251(7) . ?
O32 C31 1.275(7) . ?
O33 C36 1.286(7) . ?
O34 C36 1.243(8) . ?
C31 C32 1.479(8) . ?
C32 C33 1.380(8) . ?
C32 S3 1.713(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(8) . ?
C35 C36 1.478(8) . ?
C35 S3 1.713(6) . ?
O1D C11D 1.219(10) . ?
C11D H11D 0.9500 . ?
C11D N1D 1.333(10) . ?
N1D C12D 1.473(16) . ?
N1D C13D 1.375(15) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O2D C21D 1.238(7) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.329(7) . ?
N2D C22D 1.440(9) . ?
N2D C23D 1.452(8) . ?
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 1.187(10) . ?
C31D H31D 0.9500 . ?
C31D N3D 1.292(12) . ?
N3D C32D 1.502(14) . ?
N3D C33D 1.417(14) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
O4D C41D 1.235(13) . ?
C41D H41D 0.9500 . ?
C41D N4D 1.333(14) . ?
N4D C42D 1.443(13) . ?
N4D C43D 1.450(14) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
O5D C51D 1.241(12) . ?
C51D H51D 0.9500 . ?
C51D N5D 1.279(13) . ?
N5D C52D 1.450(14) . ?
N5D C53D 1.491(14) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53D H53A 0.9800 . ?
C53D H53B 0.9800 . ?
C53D H53C 0.9800 . ?
O6D C61D 1.24(2) . ?
C61D H61D 0.9500 . ?
C61D N6D 1.31(2) . ?
N6D C62D 1.34(2) . ?
N6D C63D 1.46(2) . ?
C62D H62A 0.9800 . ?
C62D H62B 0.9800 . ?
C62D H62C 0.9800 . ?
C63D H63A 0.9800 . ?
C63D H63B 0.9800 . ?
C63D H63C 0.9800 . ?
O7D C71D 1.39(3) . ?
C71D H71D 0.9500 . ?
C71D N7D 1.19(3) . ?
N7D C72D 1.47(3) . ?
N7D C73D 1.36(2) . ?
C72D H72A 0.9800 . ?
C72D H72B 0.9800 . ?
C72D H72C 0.9800 . ?
C73D H73A 0.9800 . ?
C73D H73B 0.9800 . ?
C73D H73C 0.9800 . ?

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
O12 Zn1 Li1 77.3(2) . . ?
O12 Zn1 O1D 97.4(2) . . ?
O21 Zn1 Li1 81.2(2) . . ?
O21 Zn1 O12 116.1(2) . . ?
O21 Zn1 O1D 101.3(2) . . ?
O32 Zn1 Li1 78.8(2) . . ?
O32 Zn1 O12 114.5(2) . . ?
O32 Zn1 O21 119.0(2) . . ?
O32 Zn1 O1D 103.8(2) . . ?
O1D Zn1 Li1 174.7(2) . . ?
Li1 Li1 Zn1 120.1(6) 3_666 . ?
O11 Li1 Zn1 74.3(3) . . ?
O11 Li1 Li1 127.0(7) . 3_666 ?
O11 Li1 O31 113.1(6) . . ?
O11 Li1 O31 115.2(6) . 3_666 ?
O22 Li1 Zn1 69.0(3) . . ?
O22 Li1 Li1 122.2(7) . 3_666 ?
O22 Li1 O11 110.7(6) . . ?
O22 Li1 O31 109.8(5) . . ?
O22 Li1 O31 112.8(6) . 3_666 ?
O31 Li1 Zn1 73.5(3) . . ?
O31 Li1 Zn1 167.2(5) 3_666 . ?
O31 Li1 Li1 47.6(3) 3_666 3_666 ?
O31 Li1 Li1 46.7(4) . 3_666 ?
O31 Li1 O31 94.4(5) 3_666 . ?
O14 Zn2 Li2 79.41(16) 4_566 . ?
O14 Zn2 O33 111.9(2) 4_566 . ?
O14 Zn2 O2D 99.02(19) 4_566 . ?
O24 Zn2 Li2 75.47(15) 1_455 . ?
O24 Zn2 O14 114.9(2) 1_455 4_566 ?
O24 Zn2 O33 120.3(2) 1_455 . ?
O24 Zn2 O2D 99.92(19) 1_455 . ?
O33 Zn2 Li2 78.82(15) . . ?
O33 Zn2 O2D 107.34(18) . . ?
O2D Zn2 Li2 173.71(15) . . ?
O13 Li2 Zn2 70.90(17) 4_566 . ?
O13 Li2 O23 108.9(3) 4_566 1_455 ?
O13 Li2 O3D 107.1(3) 4_566 . ?
O23 Li2 Zn2 75.58(17) 1_455 . ?
O23 Li2 O3D 108.8(3) 1_455 . ?
O34 Li2 Zn2 71.93(18) . . ?
O34 Li2 O13 109.1(3) . 4_566 ?
O34 Li2 O23 117.0(3) . 1_455 ?
O34 Li2 O3D 105.6(3) . . ?
O3D Li2 Zn2 175.6(2) . . ?
O13 Zn2' Li2' 70.90(17) 4_566 . ?
O13 Zn2' O23 108.9(3) 4_566 1_455 ?
O13 Zn2' O3D 107.1(3) 4_566 . ?
O23 Zn2' Li2' 75.58(17) 1_455 . ?
O23 Zn2' O3D 108.8(3) 1_455 . ?
O34 Zn2' Li2' 71.93(18) . . ?
O34 Zn2' O13 109.1(3) . 4_566 ?
O34 Zn2' O23 117.0(3) . 1_455 ?
O34 Zn2' O3D 105.6(3) . . ?
O3D Zn2' Li2' 175.6(2) . . ?
O14 Li2' Zn2' 79.41(16) 4_566 . ?
O14 Li2' O33 111.9(2) 4_566 . ?
O14 Li2' O2D 99.02(19) 4_566 . ?
O24 Li2' Zn2' 75.47(15) 1_455 . ?
O24 Li2' O14 114.9(2) 1_455 4_566 ?
O24 Li2' O33 120.3(2) 1_455 . ?
O24 Li2' O2D 99.92(19) 1_455 . ?
O33 Li2' Zn2' 78.82(15) . . ?
O33 Li2' O2D 107.34(18) . . ?
O2D Li2' Zn2' 173.71(15) . . ?
C11 O11 Li1 135.3(6) . . ?
C11 O12 Zn1 125.9(4) . . ?
C16 O13 Li2 133.7(5) . 4_665 ?
C16 O14 Zn2 122.7(4) . 4_665 ?
O11 C11 O12 126.9(6) . . ?
O11 C11 C12 118.6(6) . . ?
O12 C11 C12 114.5(6) . . ?
C11 C12 S1 120.8(5) . . ?
C13 C12 C11 127.0(6) . . ?
C13 C12 S1 112.2(5) . . ?
C12 C13 H13 123.9 . . ?
C12 C13 C14 112.3(6) . . ?
C14 C13 H13 123.9 . . ?
C13 C14 H14 123.8 . . ?
C15 C14 C13 112.4(6) . . ?
C15 C14 H14 123.8 . . ?
C14 C15 C16 128.1(6) . . ?
C14 C15 S1 112.2(5) . . ?
C16 C15 S1 119.7(5) . . ?
O13 C16 O14 126.4(6) . . ?
O13 C16 C15 118.9(6) . . ?
O14 C16 C15 114.6(6) . . ?
C12 S1 C15 90.9(3) . . ?
C21 O21 Zn1 120.8(4) . . ?
C21 O22 Li1 143.1(6) . . ?
C26 O23 Li2 127.4(4) . 1_655 ?
C26 O24 Zn2 130.7(4) . 1_655 ?
O21 C21 C22 117.0(6) . . ?
O22 C21 O21 124.1(6) . . ?
O22 C21 C22 118.9(6) . . ?
C21 C22 S2 119.3(5) . . ?
C23 C22 C21 128.7(6) . . ?
C23 C22 S2 112.0(5) . . ?
C22 C23 H23 123.3 . . ?
C22 C23 C24 113.4(7) . . ?
C24 C23 H23 123.3 . . ?
C23 C24 H24 123.4 . . ?
C23 C24 C25 113.3(7) . . ?
C25 C24 H24 123.4 . . ?
C24 C25 C26 128.7(6) . . ?
C24 C25 S2 109.6(5) . . ?
C26 C25 S2 121.7(5) . . ?
O23 C26 O24 125.9(6) . . ?
O23 C26 C25 120.0(5) . . ?
O24 C26 C25 114.1(5) . . ?
C22 S2 C25 91.6(3) . . ?
Li1 O31 Li1 85.6(5) 3_666 . ?
C31 O31 Li1 135.1(4) . . ?
C31 O31 Li1 139.1(5) . 3_666 ?
C31 O32 Zn1 127.9(4) . . ?
C36 O33 Zn2 122.7(4) . . ?
C36 O33 Li2' 122.7(4) . . ?
C36 O34 Li2 137.3(5) . . ?
C36 O34 Zn2' 137.3(5) . . ?
O31 C31 O32 124.6(5) . . ?
O31 C31 C32 119.9(5) . . ?
O32 C31 C32 115.4(5) . . ?
C31 C32 S3 118.8(4) . . ?
C33 C32 C31 129.6(5) . . ?
C33 C32 S3 111.6(4) . . ?
C32 C33 H33 123.8 . . ?
C32 C33 C34 112.3(6) . . ?
C34 C33 H33 123.8 . . ?
C33 C34 H34 123.6 . . ?
C35 C34 C33 112.9(6) . . ?
C35 C34 H34 123.6 . . ?
C34 C35 C36 129.2(6) . . ?
C34 C35 S3 111.4(5) . . ?
C36 C35 S3 119.4(5) . . ?
O33 C36 C35 114.4(5) . . ?
O34 C36 O33 125.7(6) . . ?
O34 C36 C35 119.8(6) . . ?
C35 S3 C32 91.8(3) . . ?
C11D O1D Zn1 123.3(6) . . ?
O1D C11D H11D 118.3 . . ?
O1D C11D N1D 123.4(10) . . ?
N1D C11D H11D 118.3 . . ?
C11D N1D C12D 118.0(10) . . ?
C11D N1D C13D 120.6(12) . . ?
C13D N1D C12D 121.3(10) . . ?
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 . . ?
C21D O2D Zn2 120.7(4) . . ?
C21D O2D Li2' 120.7(4) . . ?
O2D C21D H21D 118.0 . . ?
O2D C21D N2D 124.1(6) . . ?
N2D C21D H21D 118.0 . . ?
C21D N2D C22D 121.3(6) . . ?
C21D N2D C23D 121.9(5) . . ?
C22D N2D C23D 116.8(5) . . ?
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 . . ?
C31D O3D Li2 166.4(8) . . ?
C31D O3D Zn2' 166.4(8) . . ?
O3D C31D H31D 114.4 . . ?
O3D C31D N3D 131.2(10) . . ?
N3D C31D H31D 114.4 . . ?
C31D N3D C32D 115.6(9) . . ?
C31D N3D C33D 128.7(10) . . ?
C33D N3D C32D 115.6(9) . . ?
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 . . ?
O4D C41D H41D 117.4 . . ?
O4D C41D N4D 125.2(11) . . ?
N4D C41D H41D 117.4 . . ?
C41D N4D C42D 120.2(10) . . ?
C41D N4D C43D 120.2(8) . . ?
C42D N4D C43D 119.6(10) . . ?
N4D C42D H42A 109.5 . . ?
N4D C42D H42B 109.5 . . ?
N4D C42D H42C 109.5 . . ?
H42A C42D H42B 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
N4D C43D H43A 109.5 . . ?
N4D C43D H43B 109.5 . . ?
N4D C43D H43C 109.5 . . ?
H43A C43D H43B 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 109.5 . . ?
O5D C51D H51D 116.5 . . ?
O5D C51D N5D 126.9(10) . . ?
N5D C51D H51D 116.5 . . ?
C51D N5D C52D 123.1(9) . . ?
C51D N5D C53D 120.9(10) . . ?
C52D N5D C53D 116.0(10) . . ?
N5D C52D H52A 109.5 . . ?
N5D C52D H52B 109.5 . . ?
N5D C52D H52C 109.5 . . ?
H52A C52D H52B 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
N5D C53D H53A 109.5 . . ?
N5D C53D H53B 109.5 . . ?
N5D C53D H53C 109.5 . . ?
H53A C53D H53B 109.5 . . ?
H53A C53D H53C 109.5 . . ?
H53B C53D H53C 109.5 . . ?
O6D C61D H61D 117.2 . . ?
O6D C61D N6D 126(2) . . ?
N6D C61D H61D 117.2 . . ?
C61D N6D C62D 119.3(17) . . ?
C61D N6D C63D 118.9(15) . . ?
C62D N6D C63D 119.7(15) . . ?
N6D C62D H62A 109.5 . . ?
N6D C62D H62B 109.5 . . ?
N6D C62D H62C 109.5 . . ?
H62A C62D H62B 109.5 . . ?
H62A C62D H62C 109.5 . . ?
H62B C62D H62C 109.5 . . ?
N6D C63D H63A 109.5 . . ?
N6D C63D H63B 109.5 . . ?
N6D C63D H63C 109.5 . . ?
H63A C63D H63B 109.5 . . ?
H63A C63D H63C 109.5 . . ?
H63B C63D H63C 109.5 . . ?
O7D C71D H71D 116.0 . . ?
N7D C71D O7D 128(2) . . ?
N7D C71D H71D 116.0 . . ?
C71D N7D C72D 123(2) . . ?
C71D N7D C73D 116(2) . . ?
C73D N7D C72D 120(2) . . ?
N7D C72D H72A 109.5 . . ?
N7D C72D H72B 109.5 . . ?
N7D C72D H72C 109.5 . . ?
H72A C72D H72B 109.5 . . ?
H72A C72D H72C 109.5 . . ?
H72B C72D H72C 109.5 . . ?
N7D C73D H73A 109.5 . . ?
N7D C73D H73B 109.5 . . ?
N7D C73D H73C 109.5 . . ?
H73A C73D H73B 109.5 . . ?
H73A C73D H73C 109.5 . . ?
H73B C73D H73C 109.5 . . ?

_refine_diff_density_max         1.352
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.107

