# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1D_MOF_pristine
_database_code_depnum_ccdc_archive 'CCDC 2303707'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Beamline Department, Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        1D-DGIST-18
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 N O8 S2 Zn, 3(C2 H6 O S)'
_chemical_formula_sum            'C30 H39 N O11 S5 Zn'
_chemical_formula_weight         815.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.558(3)
_cell_length_b                   16.386(3)
_cell_length_c                   18.212(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                90
_cell_volume                     3637.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    87409
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.972
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27361
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7239
_reflns_number_gt                6422
_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.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²+7.4553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     511
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.155
_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 0.23893(3) 0.08466(2) 0.44958(2) 0.02426(14) Uani 1 1 d . . . . .
S1A S 0.40308(15) -0.04520(13) 0.39496(12) 0.0312(6) Uani 0.650(6) 1 d D U P A
1
O7A O 0.3425(2) -0.00782(19) 0.44741(16) 0.0413(7) Uani 0.650(6) 1 d D U P A 1
C21A C 0.3013(4) -0.0449(4) 0.3057(3) 0.0279(12) Uani 0.650(6) 1 d D U P A 1
H21A H 0.251246 -0.091077 0.304186 0.042 Uiso 0.650(6) 1 calc R U P A 1
H21B H 0.337944 -0.049684 0.264077 0.042 Uiso 0.650(6) 1 calc R U P A 1
H21C H 0.259695 0.006227 0.300590 0.042 Uiso 0.650(6) 1 calc R U P A 1
C22A C 0.4880(4) 0.0371(3) 0.3734(3) 0.0291(13) Uani 0.650(6) 1 d D U P A 1
H22A H 0.444073 0.086951 0.362223 0.044 Uiso 0.650(6) 1 calc R U P A 1
H22B H 0.515936 0.022022 0.329460 0.044 Uiso 0.650(6) 1 calc R U P A 1
H22C H 0.549753 0.046511 0.417059 0.044 Uiso 0.650(6) 1 calc R U P A 1
S1B S 0.3734(3) -0.0146(3) 0.3646(2) 0.0434(10) Uani 0.350(6) 1 d D U P A 2
O7B O 0.3425(2) -0.00782(19) 0.44741(16) 0.0413(7) Uani 0.350(6) 1 d D U P A 2
C21B C 0.2543(14) -0.0635(16) 0.3020(12) 0.122(8) Uani 0.350(6) 1 d D U P A 2
H21D H 0.252232 -0.121260 0.315483 0.183 Uiso 0.350(6) 1 calc R U P A 2
H21E H 0.259997 -0.058800 0.249416 0.183 Uiso 0.350(6) 1 calc R U P A 2
H21F H 0.187022 -0.036557 0.307580 0.183 Uiso 0.350(6) 1 calc R U P A 2
C22B C 0.4599(13) -0.1071(9) 0.3849(8) 0.065(4) Uani 0.350(6) 1 d D U P A 2
H22D H 0.509439 -0.102478 0.435220 0.097 Uiso 0.350(6) 1 calc R U P A 2
H22E H 0.503034 -0.112718 0.346876 0.097 Uiso 0.350(6) 1 calc R U P A 2
H22F H 0.412980 -0.155235 0.383193 0.097 Uiso 0.350(6) 1 calc R U P A 2
S2A S -0.00258(8) 0.07864(7) 0.36793(5) 0.0322(3) Uani 0.933(3) 1 d D . P A 1
O8A O 0.0957(2) 0.03221(18) 0.41647(14) 0.0356(6) Uani 0.933(3) 1 d D . P A 1
C23A C -0.0477(4) 0.0144(3) 0.2865(2) 0.0465(12) Uani 0.933(3) 1 d D . P A 1
H23A H 0.005411 0.017023 0.255038 0.070 Uiso 0.933(3) 1 calc R U P A 1
H23B H -0.119486 0.033155 0.257196 0.070 Uiso 0.933(3) 1 calc R U P A 1
H23C H -0.053791 -0.041992 0.302956 0.070 Uiso 0.933(3) 1 calc R U P A 1
C24A C -0.1124(5) 0.0562(5) 0.4125(3) 0.0716(19) Uani 0.933(3) 1 d D . P A 1
H24A H -0.110001 -0.001696 0.426282 0.107 Uiso 0.933(3) 1 calc R U P A 1
H24B H -0.182872 0.068471 0.377380 0.107 Uiso 0.933(3) 1 calc R U P A 1
H24C H -0.104262 0.089622 0.458154 0.107 Uiso 0.933(3) 1 calc R U P A 1
S2B S -0.0235(7) 0.0183(11) 0.3899(7) 0.043(4) Uani 0.067(3) 1 d D U P A 2
O8B O 0.0957(2) 0.03221(18) 0.41647(14) 0.0356(6) Uani 0.067(3) 1 d D U P A 2
C23B C -0.097(3) 0.090(3) 0.440(3) 0.051(9) Uani 0.067(3) 1 d D U P A 2
H23D H -0.109846 0.063697 0.484986 0.077 Uiso 0.067(3) 1 calc R U P A 2
H23E H -0.167695 0.104983 0.405818 0.077 Uiso 0.067(3) 1 calc R U P A 2
H23F H -0.052747 0.139283 0.453998 0.077 Uiso 0.067(3) 1 calc R U P A 2
C24B C -0.071(3) -0.077(2) 0.426(3) 0.058(9) Uani 0.067(3) 1 d D U P A 2
H24D H -0.034441 -0.123611 0.408939 0.087 Uiso 0.067(3) 1 calc R U P A 2
H24E H -0.150766 -0.082088 0.405895 0.087 Uiso 0.067(3) 1 calc R U P A 2
H24F H -0.054028 -0.075477 0.481022 0.087 Uiso 0.067(3) 1 calc R U P A 2
O1 O 0.2683(2) 0.17543(16) 0.38917(12) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.1694(2) 0.12542(17) 0.27964(13) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.2768(2) 0.40052(17) 0.05845(12) 0.0285(5) Uani 1 1 d . . . . .
O4 O 0.1501(2) 0.30234(16) 0.04357(12) 0.0281(5) Uani 1 1 d . . . . .
O5 O 0.22490(18) 0.48440(16) 0.37520(12) 0.0268(5) Uani 1 1 d . . . . .
O6 O 0.53804(19) 0.42795(17) 0.30238(15) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.3825(2) 0.45679(17) 0.33954(13) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.2258(3) 0.1796(2) 0.31778(17) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.2212(3) 0.3456(2) 0.08339(16) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.2507(2) 0.2567(2) 0.28065(16) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.2230(2) 0.2654(2) 0.20192(16) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.185653 0.222509 0.171062 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2498(2) 0.3366(2) 0.16848(16) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.3029(2) 0.4003(2) 0.21375(16) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.321740 0.448902 0.191445 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3278(2) 0.3915(2) 0.29179(16) 0.0196(6) Uani 1 1 d . . . . .
C8 C 0.3032(2) 0.3206(2) 0.32514(16) 0.0195(6) Uani 1 1 d . . . . .
H8 H 0.322179 0.315478 0.378662 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3204(2) 0.5016(2) 0.38050(16) 0.0203(6) Uani 1 1 d . . . . .
C10 C 0.3780(2) 0.5683(2) 0.42800(16) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.4882(3) 0.5877(2) 0.42797(16) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.5459(2) 0.5406(2) 0.38533(16) 0.0209(6) Uani 1 1 d . . . . .
C13 C 0.4915(2) 0.4716(2) 0.33958(16) 0.0216(6) Uani 1 1 d . . . . .
C14 C 0.3238(3) 0.6128(2) 0.47216(18) 0.0272(7) Uani 1 1 d . . . . .
H14 H 0.250955 0.598622 0.473647 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3767(3) 0.6792(3) 0.51513(19) 0.0337(8) Uani 1 1 d . . . . .
H15 H 0.339195 0.709361 0.545725 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4804(3) 0.7009(2) 0.51344(18) 0.0299(8) Uani 1 1 d . . . . .
H16 H 0.513355 0.747150 0.541231 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5405(3) 0.6549(2) 0.47047(16) 0.0245(7) Uani 1 1 d . . . . .
C18 C 0.6503(3) 0.6731(2) 0.46937(17) 0.0275(7) Uani 1 1 d . . . . .
H18 H 0.685788 0.718896 0.496652 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7057(3) 0.6255(2) 0.42959(18) 0.0273(7) Uani 1 1 d . . . . .
H19 H 0.780108 0.637454 0.430692 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6534(3) 0.5587(2) 0.38675(18) 0.0261(7) Uani 1 1 d . . . . .
H20 H 0.692482 0.526115 0.358879 0.031 Uiso 1 1 calc R U . . .
S1S1 S 0.05735(8) -0.19979(7) 0.34756(6) 0.0336(4) Uani 0.881(5) 1 d . . P B 1
O1S1 O 0.1002(3) -0.1738(2) 0.28140(18) 0.0551(9) Uani 0.881(5) 1 d . . P B 1
C1S1 C 0.0602(4) -0.3086(3) 0.3472(2) 0.0491(11) Uani 0.881(5) 1 d . . P B 1
H1S1 H 0.000314 -0.329106 0.306476 0.074 Uiso 0.881(5) 1 calc R U P B 1
H1S2 H 0.051282 -0.329145 0.395897 0.074 Uiso 0.881(5) 1 calc R U P B 1
H1S3 H 0.130547 -0.327330 0.338998 0.074 Uiso 0.881(5) 1 calc R U P B 1
C2S1 C 0.1670(5) -0.1860(3) 0.4291(3) 0.0561(13) Uani 0.881(5) 1 d . . P B 1
H2S1 H 0.234104 -0.210219 0.420088 0.084 Uiso 0.881(5) 1 calc R U P B 1
H2S2 H 0.148668 -0.212731 0.472616 0.084 Uiso 0.881(5) 1 calc R U P B 1
H2S3 H 0.178571 -0.127603 0.439430 0.084 Uiso 0.881(5) 1 calc R U P B 1
S1S2 S 0.1604(14) -0.2181(14) 0.3559(15) 0.123(9) Uani 0.119(5) 1 d . . P B 2
O1S2 O 0.1002(3) -0.1738(2) 0.28140(18) 0.0551(9) Uani 0.119(5) 1 d . . P B 2
C1S2 C 0.0602(4) -0.3086(3) 0.3472(2) 0.0491(11) Uani 0.119(5) 1 d . . P B 2
H1S4 H 0.033123 -0.312464 0.393256 0.074 Uiso 0.119(5) 1 calc R U P B 2
H1S5 H 0.098230 -0.359232 0.340386 0.074 Uiso 0.119(5) 1 calc R U P B 2
H1S6 H -0.001756 -0.300115 0.303497 0.074 Uiso 0.119(5) 1 calc R U P B 2
C2S2 C 0.1670(5) -0.1860(3) 0.4291(3) 0.0561(13) Uani 0.119(5) 1 d . . P B 2
H2S4 H 0.197057 -0.130611 0.432222 0.084 Uiso 0.119(5) 1 calc R U P B 2
H2S5 H 0.214927 -0.220712 0.466908 0.084 Uiso 0.119(5) 1 calc R U P B 2
H2S6 H 0.093543 -0.184607 0.438753 0.084 Uiso 0.119(5) 1 calc R U P B 2
S2S S 0.01001(7) 0.88199(7) 0.04689(5) 0.0367(3) Uani 1 1 d . . . . .
O2S O 0.1113(2) 0.8379(3) 0.04001(17) 0.0549(9) Uani 1 1 d . . . . .
C3S C -0.0579(3) 0.8212(3) 0.1019(2) 0.0318(8) Uani 1 1 d . . . . .
H3S1 H -0.086137 0.771629 0.073748 0.048 Uiso 1 1 calc R U . . .
H3S2 H -0.118907 0.852070 0.113066 0.048 Uiso 1 1 calc R U . . .
H3S3 H -0.006100 0.806112 0.149364 0.048 Uiso 1 1 calc R U . . .
C4S C 0.0528(4) 0.9611(3) 0.1159(3) 0.0448(10) Uani 1 1 d . . . . .
H4S1 H 0.094798 0.936998 0.163331 0.067 Uiso 1 1 calc R U . . .
H4S2 H -0.011940 0.988986 0.124940 0.067 Uiso 1 1 calc R U . . .
H4S3 H 0.098800 1.000420 0.097224 0.067 Uiso 1 1 calc R U . . .
S3S1 S 0.3502(2) 0.69936(16) 0.26479(12) 0.0408(7) Uani 0.450(4) 1 d . . P C 1
O3S1 O 0.4732(6) 0.7271(5) 0.2653(7) 0.210(6) Uani 0.450(4) 1 d . . P C 1
C5S1 C 0.3309(3) 0.6111(2) 0.2372(2) 0.0369(9) Uani 0.450(4) 1 d . . P C 1
H5S1 H 0.385805 0.596000 0.209404 0.055 Uiso 0.450(4) 1 calc R U P C 1
H5S2 H 0.257357 0.606186 0.203794 0.055 Uiso 0.450(4) 1 calc R U P C 1
H5S3 H 0.337281 0.574755 0.280748 0.055 Uiso 0.450(4) 1 calc R U P C 1
C6S1 C 0.2723(4) 0.7589(3) 0.1870(2) 0.0465(11) Uani 0.450(4) 1 d . . P C 1
H6S1 H 0.273440 0.731944 0.139207 0.070 Uiso 0.450(4) 1 calc R U P C 1
H6S2 H 0.304719 0.813407 0.188104 0.070 Uiso 0.450(4) 1 calc R U P C 1
H6S3 H 0.196335 0.763702 0.191563 0.070 Uiso 0.450(4) 1 calc R U P C 1
S3S2 S 0.38108(15) 0.68864(12) 0.20355(10) 0.0357(6) Uani 0.550(4) 1 d . . P C
2
O3S2 O 0.4732(6) 0.7271(5) 0.2653(7) 0.210(6) Uani 0.550(4) 1 d . . P C 2
C5S2 C 0.3309(3) 0.6111(2) 0.2372(2) 0.0369(9) Uani 0.550(4) 1 d . . P C 2
H5S4 H 0.357302 0.560937 0.218262 0.055 Uiso 0.550(4) 1 calc R U P C 2
H5S5 H 0.250668 0.613020 0.221361 0.055 Uiso 0.550(4) 1 calc R U P C 2
H5S6 H 0.354160 0.612105 0.292559 0.055 Uiso 0.550(4) 1 calc R U P C 2
C6S2 C 0.2723(4) 0.7589(3) 0.1870(2) 0.0465(11) Uani 0.550(4) 1 d . . P C 2
H6S4 H 0.237191 0.757939 0.229640 0.070 Uiso 0.550(4) 1 calc R U P C 2
H6S5 H 0.218420 0.744145 0.140451 0.070 Uiso 0.550(4) 1 calc R U P C 2
H6S6 H 0.300549 0.813795 0.181846 0.070 Uiso 0.550(4) 1 calc R U P C 2


_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 O1 1.937(2) . ?
Zn1 O3 1.940(2) 4_566 ?
Zn1 O8B 1.954(3) . ?
Zn1 O8A 1.954(3) . ?
Zn1 O7B 2.003(3) . ?
Zn1 O7A 2.003(3) . ?
S1A O7A 1.488(3) . ?
S1A C21A 1.810(5) . ?
S1A C22A 1.819(5) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
S1B O7B 1.649(4) . ?
S1B C21B 1.833(9) . ?
S1B C22B 1.851(8) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
S2A O8A 1.536(3) . ?
S2A C23A 1.795(4) . ?
S2A C24A 1.799(5) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
S2B O8B 1.476(9) . ?
S2B C24B 1.846(10) . ?
S2B C23B 1.860(10) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O1 C1 1.283(4) . ?
O2 C1 1.240(4) . ?
O3 C2 1.287(4) . ?
O4 C2 1.231(4) . ?
O5 C9 1.213(4) . ?
O6 C13 1.225(4) . ?
N1 C13 1.390(4) . ?
N1 C9 1.408(4) . ?
N1 C7 1.445(4) . ?
C1 C3 1.501(5) . ?
C2 C5 1.511(4) . ?
C3 C8 1.389(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.472(5) . ?
C10 C14 1.379(4) . ?
C10 C11 1.421(4) . ?
C11 C12 1.412(4) . ?
C11 C17 1.414(5) . ?
C12 C20 1.376(4) . ?
C12 C13 1.471(5) . ?
C14 C15 1.411(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(5) . ?
C18 C19 1.363(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
S1S1 O1S1 1.495(3) . ?
S1S1 C2S1 1.780(5) . ?
S1S1 C1S1 1.783(5) . ?
C1S1 H1S1 0.9800 . ?
C1S1 H1S2 0.9800 . ?
C1S1 H1S3 0.9800 . ?
C2S1 H2S1 0.9800 . ?
C2S1 H2S2 0.9800 . ?
C2S1 H2S3 0.9800 . ?
S1S2 C2S2 1.42(3) . ?
S1S2 O1S2 1.56(2) . ?
S1S2 C1S2 1.93(2) . ?
C1S2 H1S4 0.9800 . ?
C1S2 H1S5 0.9800 . ?
C1S2 H1S6 0.9800 . ?
C2S2 H2S4 0.9800 . ?
C2S2 H2S5 0.9800 . ?
C2S2 H2S6 0.9800 . ?
S2S O2S 1.494(3) . ?
S2S C3S 1.770(4) . ?
S2S C4S 1.796(5) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
S3S1 C5S1 1.530(5) . ?
S3S1 O3S1 1.608(8) . ?
S3S1 C6S1 1.802(5) . ?
C5S1 H5S1 0.9800 . ?
C5S1 H5S2 0.9800 . ?
C5S1 H5S3 0.9800 . ?
C6S1 H6S1 0.9800 . ?
C6S1 H6S2 0.9800 . ?
C6S1 H6S3 0.9800 . ?
S3S2 O3S2 1.542(9) . ?
S3S2 C5S2 1.603(4) . ?
S3S2 C6S2 1.756(5) . ?
C5S2 H5S4 0.9800 . ?
C5S2 H5S5 0.9800 . ?
C5S2 H5S6 0.9800 . ?
C6S2 H6S4 0.9800 . ?
C6S2 H6S5 0.9800 . ?
C6S2 H6S6 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
O1 Zn1 O3 116.80(11) . 4_566 ?
O1 Zn1 O8B 116.69(11) . . ?
O3 Zn1 O8B 110.62(11) 4_566 . ?
O1 Zn1 O8A 116.69(11) . . ?
O3 Zn1 O8A 110.62(11) 4_566 . ?
O1 Zn1 O7B 110.89(11) . . ?
O3 Zn1 O7B 96.53(11) 4_566 . ?
O8B Zn1 O7B 102.42(13) . . ?
O1 Zn1 O7A 110.89(11) . . ?
O3 Zn1 O7A 96.53(11) 4_566 . ?
O8A Zn1 O7A 102.42(13) . . ?
O7A S1A C21A 102.5(2) . . ?
O7A S1A C22A 104.5(2) . . ?
C21A S1A C22A 97.4(3) . . ?
S1A O7A Zn1 139.3(2) . . ?
S1A C21A H21A 109.5 . . ?
S1A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
S1A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
S1A C22A H22A 109.5 . . ?
S1A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
S1A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7B S1B C21B 105.2(9) . . ?
O7B S1B C22B 97.4(5) . . ?
C21B S1B C22B 96.8(8) . . ?
S1B O7B Zn1 111.4(2) . . ?
S1B C21B H21D 109.5 . . ?
S1B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
S1B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
S1B C22B H22D 109.5 . . ?
S1B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
S1B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O8A S2A C23A 103.6(2) . . ?
O8A S2A C24A 103.7(3) . . ?
C23A S2A C24A 97.4(3) . . ?
S2A O8A Zn1 120.84(17) . . ?
S2A C23A H23A 109.5 . . ?
S2A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
S2A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
S2A C24A H24A 109.5 . . ?
S2A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
S2A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O8B S2B C24B 113.9(13) . . ?
O8B S2B C23B 109.1(12) . . ?
C24B S2B C23B 96.9(10) . . ?
S2B O8B Zn1 162.7(7) . . ?
S2B C23B H23D 109.5 . . ?
S2B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
S2B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
S2B C24B H24D 109.5 . . ?
S2B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
S2B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C1 O1 Zn1 121.8(2) . . ?
C2 O3 Zn1 115.3(2) . 4_565 ?
C13 N1 C9 125.4(3) . . ?
C13 N1 C7 117.1(2) . . ?
C9 N1 C7 117.5(2) . . ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C3 120.2(3) . . ?
O1 C1 C3 114.9(3) . . ?
O4 C2 O3 125.0(3) . . ?
O4 C2 C5 120.6(3) . . ?
O3 C2 C5 114.5(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C1 119.5(3) . . ?
C4 C3 C1 121.3(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C2 120.4(3) . . ?
C6 C5 C2 119.7(3) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 N1 118.9(3) . . ?
C6 C7 N1 119.8(3) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
O5 C9 N1 120.0(3) . . ?
O5 C9 C10 123.7(3) . . ?
N1 C9 C10 116.3(3) . . ?
C14 C10 C11 120.0(3) . . ?
C14 C10 C9 119.6(3) . . ?
C11 C10 C9 120.4(3) . . ?
C12 C11 C17 119.7(3) . . ?
C12 C11 C10 120.5(3) . . ?
C17 C11 C10 119.8(3) . . ?
C20 C12 C11 120.1(3) . . ?
C20 C12 C13 119.7(3) . . ?
C11 C12 C13 120.1(3) . . ?
O6 C13 N1 119.9(3) . . ?
O6 C13 C12 122.9(3) . . ?
N1 C13 C12 117.2(3) . . ?
C10 C14 C15 119.9(3) . . ?
C10 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C11 C17 C18 118.8(3) . . ?
C11 C17 C16 118.4(3) . . ?
C18 C17 C16 122.9(3) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C12 C20 C19 120.1(3) . . ?
C12 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O1S1 S1S1 C2S1 106.3(2) . . ?
O1S1 S1S1 C1S1 105.7(2) . . ?
C2S1 S1S1 C1S1 96.8(2) . . ?
S1S1 C1S1 H1S1 109.5 . . ?
S1S1 C1S1 H1S2 109.5 . . ?
H1S1 C1S1 H1S2 109.5 . . ?
S1S1 C1S1 H1S3 109.5 . . ?
H1S1 C1S1 H1S3 109.5 . . ?
H1S2 C1S1 H1S3 109.5 . . ?
S1S1 C2S1 H2S1 109.5 . . ?
S1S1 C2S1 H2S2 109.5 . . ?
H2S1 C2S1 H2S2 109.5 . . ?
S1S1 C2S1 H2S3 109.5 . . ?
H2S1 C2S1 H2S3 109.5 . . ?
H2S2 C2S1 H2S3 109.5 . . ?
C2S2 S1S2 O1S2 123.4(17) . . ?
C2S2 S1S2 C1S2 104.6(15) . . ?
O1S2 S1S2 C1S2 96.7(8) . . ?
S1S2 C1S2 H1S4 109.5 . . ?
S1S2 C1S2 H1S5 109.5 . . ?
H1S4 C1S2 H1S5 109.5 . . ?
S1S2 C1S2 H1S6 109.5 . . ?
H1S4 C1S2 H1S6 109.5 . . ?
H1S5 C1S2 H1S6 109.5 . . ?
S1S2 C2S2 H2S4 109.5 . . ?
S1S2 C2S2 H2S5 109.5 . . ?
H2S4 C2S2 H2S5 109.5 . . ?
S1S2 C2S2 H2S6 109.5 . . ?
H2S4 C2S2 H2S6 109.5 . . ?
H2S5 C2S2 H2S6 109.5 . . ?
O2S S2S C3S 108.1(2) . . ?
O2S S2S C4S 106.9(2) . . ?
C3S S2S C4S 96.53(19) . . ?
S2S C3S H3S1 109.5 . . ?
S2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
S2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
S2S C4S H4S1 109.5 . . ?
S2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
S2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S1 S3S1 O3S1 110.2(5) . . ?
C5S1 S3S1 C6S1 103.9(2) . . ?
O3S1 S3S1 C6S1 101.0(3) . . ?
S3S1 C5S1 H5S1 109.5 . . ?
S3S1 C5S1 H5S2 109.5 . . ?
H5S1 C5S1 H5S2 109.5 . . ?
S3S1 C5S1 H5S3 109.5 . . ?
H5S1 C5S1 H5S3 109.5 . . ?
H5S2 C5S1 H5S3 109.5 . . ?
S3S1 C6S1 H6S1 109.5 . . ?
S3S1 C6S1 H6S2 109.5 . . ?
H6S1 C6S1 H6S2 109.5 . . ?
S3S1 C6S1 H6S3 109.5 . . ?
H6S1 C6S1 H6S3 109.5 . . ?
H6S2 C6S1 H6S3 109.5 . . ?
O3S2 S3S2 C5S2 109.9(3) . . ?
O3S2 S3S2 C6S2 105.8(4) . . ?
C5S2 S3S2 C6S2 102.9(2) . . ?
S3S2 C5S2 H5S4 109.5 . . ?
S3S2 C5S2 H5S5 109.5 . . ?
H5S4 C5S2 H5S5 109.5 . . ?
S3S2 C5S2 H5S6 109.5 . . ?
H5S4 C5S2 H5S6 109.5 . . ?
H5S5 C5S2 H5S6 109.5 . . ?
S3S2 C6S2 H6S4 109.5 . . ?
S3S2 C6S2 H6S5 109.5 . . ?
H6S4 C6S2 H6S5 109.5 . . ?
S3S2 C6S2 H6S6 109.5 . . ?
H6S4 C6S2 H6S6 109.5 . . ?
H6S5 C6S2 H6S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21A S1A O7A Zn1 -42.5(4) . . . . ?
C22A S1A O7A Zn1 58.6(4) . . . . ?
C21B S1B O7B Zn1 -77.8(9) . . . . ?
C22B S1B O7B Zn1 -176.9(6) . . . . ?
C23A S2A O8A Zn1 124.9(2) . . . . ?
C24A S2A O8A Zn1 -133.9(3) . . . . ?
C24B S2B O8B Zn1 -148(3) . . . . ?
C23B S2B O8B Zn1 -41(3) . . . . ?
Zn1 O1 C1 O2 -5.0(5) . . . . ?
Zn1 O1 C1 C3 175.9(2) . . . . ?
Zn1 O3 C2 O4 1.7(4) 4_565 . . . ?
Zn1 O3 C2 C5 -178.4(2) 4_565 . . . ?
O2 C1 C3 C8 172.6(3) . . . . ?
O1 C1 C3 C8 -8.2(4) . . . . ?
O2 C1 C3 C4 -8.0(5) . . . . ?
O1 C1 C3 C4 171.2(3) . . . . ?
C8 C3 C4 C5 1.4(5) . . . . ?
C1 C3 C4 C5 -178.0(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C5 C2 179.2(3) . . . . ?
O4 C2 C5 C4 19.8(5) . . . . ?
O3 C2 C5 C4 -160.1(3) . . . . ?
O4 C2 C5 C6 -159.9(3) . . . . ?
O3 C2 C5 C6 20.2(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C2 C5 C6 C7 179.4(3) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C5 C6 C7 N1 -179.9(3) . . . . ?
C13 N1 C7 C8 108.8(3) . . . . ?
C9 N1 C7 C8 -72.9(4) . . . . ?
C13 N1 C7 C6 -70.0(4) . . . . ?
C9 N1 C7 C6 108.3(3) . . . . ?
C6 C7 C8 C3 -1.2(5) . . . . ?
N1 C7 C8 C3 -179.9(3) . . . . ?
C4 C3 C8 C7 -0.2(4) . . . . ?
C1 C3 C8 C7 179.2(3) . . . . ?
C13 N1 C9 O5 178.5(3) . . . . ?
C7 N1 C9 O5 0.4(4) . . . . ?
C13 N1 C9 C10 -1.2(4) . . . . ?
C7 N1 C9 C10 -179.3(3) . . . . ?
O5 C9 C10 C14 2.9(5) . . . . ?
N1 C9 C10 C14 -177.4(3) . . . . ?
O5 C9 C10 C11 -176.4(3) . . . . ?
N1 C9 C10 C11 3.3(4) . . . . ?
C14 C10 C11 C12 177.5(3) . . . . ?
C9 C10 C11 C12 -3.2(4) . . . . ?
C14 C10 C11 C17 -3.0(5) . . . . ?
C9 C10 C11 C17 176.3(3) . . . . ?
C17 C11 C12 C20 1.8(5) . . . . ?
C10 C11 C12 C20 -178.7(3) . . . . ?
C17 C11 C12 C13 -178.6(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C9 N1 C13 O6 179.1(3) . . . . ?
C7 N1 C13 O6 -2.7(4) . . . . ?
C9 N1 C13 C12 -1.0(4) . . . . ?
C7 N1 C13 C12 177.2(3) . . . . ?
C20 C12 C13 O6 0.7(5) . . . . ?
C11 C12 C13 O6 -178.9(3) . . . . ?
C20 C12 C13 N1 -179.2(3) . . . . ?
C11 C12 C13 N1 1.2(4) . . . . ?
C11 C10 C14 C15 2.3(5) . . . . ?
C9 C10 C14 C15 -177.1(3) . . . . ?
C10 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 -2.5(6) . . . . ?
C12 C11 C17 C18 -0.3(4) . . . . ?
C10 C11 C17 C18 -179.8(3) . . . . ?
C12 C11 C17 C16 -179.5(3) . . . . ?
C10 C11 C17 C16 1.0(4) . . . . ?
C15 C16 C17 C11 1.7(5) . . . . ?
C15 C16 C17 C18 -177.4(3) . . . . ?
C11 C17 C18 C19 -1.6(5) . . . . ?
C16 C17 C18 C19 177.6(3) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C11 C12 C20 C19 -1.4(5) . . . . ?
C13 C12 C20 C19 179.0(3) . . . . ?
C18 C19 C20 C12 -0.5(5) . . . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.104
























_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_1D_MOF_acetone_sq
_database_code_depnum_ccdc_archive 'CCDC 2303708'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Beamline Department, Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        1D-DGIST-18'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H17 N O8 S Zn'
_chemical_formula_sum            'C22 H17 N O8 S Zn'
_chemical_formula_weight         520.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1207 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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                   8.5630(17)
_cell_length_b                   16.995(3)
_cell_length_c                   17.633(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.24(3)
_cell_angle_gamma                90
_cell_volume                     2516.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41989
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18357
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             4885
_reflns_number_gt                2301
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4885
_refine_ls_number_parameters     314
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3789
_refine_ls_wR_factor_gt          0.3481
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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 0.13393(16) 0.10176(7) 0.56180(6) 0.0679(5) Uani 1 1 d . . . . .
S1A S 0.4394(6) 0.0056(3) 0.6350(2) 0.075(2) Uani 0.737(12) 1 d . . P A 1
O7A O 0.2886(12) 0.0163(6) 0.5773(4) 0.112(3) Uani 0.737(12) 1 d . . P A 1
C21A C 0.5397(18) -0.0715(9) 0.5999(7) 0.109(5) Uani 0.737(12) 1 d . . P A 1
H21A H 0.469980 -0.117646 0.590771 0.164 Uiso 0.737(12) 1 calc R U P A 1
H21B H 0.635750 -0.084605 0.637911 0.164 Uiso 0.737(12) 1 calc R U P A 1
H21C H 0.569699 -0.055513 0.551277 0.164 Uiso 0.737(12) 1 calc R U P A 1
C22A C 0.400(2) -0.0358(13) 0.7153(8) 0.153(8) Uani 0.737(12) 1 d . . P A 1
H22A H 0.300132 -0.014794 0.725789 0.229 Uiso 0.737(12) 1 calc R U P A 1
H22B H 0.486959 -0.023945 0.758992 0.229 Uiso 0.737(12) 1 calc R U P A 1
H22C H 0.391221 -0.092911 0.708223 0.229 Uiso 0.737(12) 1 calc R U P A 1
S1B S 0.3434(18) -0.0415(9) 0.6209(7) 0.090(6) Uani 0.263(12) 1 d . . P A 2
O7B O 0.2886(12) 0.0163(6) 0.5773(4) 0.112(3) Uani 0.263(12) 1 d . . P A 2
C21B C 0.5397(18) -0.0715(9) 0.5999(7) 0.109(5) Uani 0.263(12) 1 d . . P A 2
H21D H 0.551381 -0.050172 0.549658 0.164 Uiso 0.263(12) 1 calc R U P A 2
H21E H 0.545958 -0.129036 0.598669 0.164 Uiso 0.263(12) 1 calc R U P A 2
H21F H 0.625142 -0.051061 0.640319 0.164 Uiso 0.263(12) 1 calc R U P A 2
C22B C 0.400(2) -0.0358(13) 0.7153(8) 0.153(8) Uani 0.263(12) 1 d . . P A 2
H22D H 0.516408 -0.030041 0.728533 0.229 Uiso 0.263(12) 1 calc R U P A 2
H22E H 0.368746 -0.083807 0.739149 0.229 Uiso 0.263(12) 1 calc R U P A 2
H22F H 0.349979 0.009855 0.734560 0.229 Uiso 0.263(12) 1 calc R U P A 2
O1 O 0.2361(10) 0.1965(4) 0.6058(4) 0.085(2) Uani 1 1 d . . . . .
O2 O 0.2167(12) 0.1432(5) 0.7184(4) 0.096(3) Uani 1 1 d . . . . .
O3 O 0.4318(10) 0.3000(4) 0.9595(4) 0.077(2) Uani 1 1 d . . . . .
O4 O 0.5944(9) 0.4009(4) 0.9477(3) 0.0680(19) Uani 1 1 d . . . . .
O5 O 0.7612(10) 0.3987(5) 0.6772(5) 0.095(3) Uani 1 1 d . . . . .
O6 O 0.2685(10) 0.5042(5) 0.6415(4) 0.076(2) Uani 1 1 d . . . . .
O8 O -0.0503(12) 0.0519(5) 0.5916(4) 0.090(3) Uani 1 1 d D . . . .
H1O8 H -0.074(16) 0.074(6) 0.636(5) 0.135 Uiso 1 1 d D U . . .
H2O8 H -0.102(15) 0.005(4) 0.579(7) 0.135 Uiso 1 1 d D U . . .
N1 N 0.5186(10) 0.4540(5) 0.6610(4) 0.0637(18) Uani 1 1 d . . . . .
C1 C 0.2596(18) 0.1944(8) 0.6791(6) 0.095(4) Uani 1 1 d . . . . .
C2 C 0.4960(14) 0.3453(7) 0.9202(5) 0.073(3) Uani 1 1 d . . . . .
C3 C 0.3396(14) 0.2686(6) 0.7189(5) 0.070(3) Uani 1 1 d . . . . .
C4 C 0.3786(14) 0.2756(7) 0.7987(5) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.344439 0.235853 0.829596 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4626(14) 0.3363(6) 0.8337(5) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.5082(15) 0.3974(6) 0.7890(5) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.564209 0.441885 0.812989 0.090 Uiso 1 1 calc R U . . .
C7 C 0.4692(14) 0.3912(6) 0.7075(5) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.3866(14) 0.3267(6) 0.6717(5) 0.076(3) Uani 1 1 d . . . . .
H8 H 0.362703 0.322058 0.616928 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6686(14) 0.4516(7) 0.6486(6) 0.073(2) Uani 1 1 d . . . . .
C10 C 0.7218(14) 0.5173(6) 0.6039(6) 0.069(2) Uani 1 1 d . . . . .
C11 C 0.6172(12) 0.5806(6) 0.5819(5) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.4656(13) 0.5800(6) 0.5975(5) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.4030(14) 0.5125(6) 0.6333(5) 0.062(2) Uani 1 1 d . . . . .
C14 C 0.8737(15) 0.5187(7) 0.5903(7) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.944423 0.476476 0.607432 0.100 Uiso 1 1 calc R U . . .
C15 C 0.9250(15) 0.5827(7) 0.5509(7) 0.083(3) Uani 1 1 d . . . . .
H15 H 1.029091 0.582087 0.539743 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8250(13) 0.6475(7) 0.5278(6) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.861092 0.690947 0.502004 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6733(13) 0.6467(6) 0.5435(6) 0.067(2) Uani 1 1 d . . . . .
C18 C 0.5710(14) 0.7121(7) 0.5272(6) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.607304 0.758209 0.505599 0.089 Uiso 1 1 calc R U . . .
C19 C 0.4236(15) 0.7102(7) 0.5419(7) 0.079(3) Uani 1 1 d . . . . .
H19 H 0.356615 0.754613 0.528492 0.095 Uiso 1 1 calc R U . . .
C20 C 0.3645(15) 0.6459(6) 0.5757(6) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.258352 0.645910 0.584256 0.091 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 O1 1.922(7) . ?
Zn1 O7A 1.949(9) . ?
Zn1 O7B 1.949(9) . ?
Zn1 O8 1.951(9) . ?
Zn1 O4 1.974(6) 4_565 ?
S1A O7A 1.491(9) . ?
S1A C22A 1.672(15) . ?
S1A C21A 1.745(14) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
S1B O7B 1.278(15) . ?
S1B C22B 1.645(19) . ?
S1B C21B 1.86(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
O1 C1 1.268(12) . ?
O2 C1 1.213(13) . ?
O3 C2 1.233(12) . ?
O4 C2 1.296(12) . ?
O5 C9 1.239(13) . ?
O6 C13 1.197(12) . ?
O8 H1O8 0.923(10) . ?
O8 H2O8 0.924(10) . ?
N1 C9 1.345(14) . ?
N1 C13 1.420(13) . ?
N1 C7 1.459(13) . ?
C1 C3 1.539(15) . ?
C2 C5 1.504(12) . ?
C3 C4 1.386(12) . ?
C3 C8 1.400(14) . ?
C4 C5 1.337(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(14) . ?
C6 C7 1.415(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.489(15) . ?
C10 C14 1.368(15) . ?
C10 C11 1.405(14) . ?
C11 C12 1.379(14) . ?
C11 C17 1.441(15) . ?
C12 C20 1.422(15) . ?
C12 C13 1.460(14) . ?
C14 C15 1.405(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(15) . ?
C18 C19 1.337(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

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
O1 Zn1 O7A 108.9(4) . . ?
O1 Zn1 O7B 108.9(4) . . ?
O1 Zn1 O8 125.7(3) . . ?
O7A Zn1 O8 101.6(4) . . ?
O7B Zn1 O8 101.6(4) . . ?
O1 Zn1 O4 113.9(3) . 4_565 ?
O7A Zn1 O4 95.9(3) . 4_565 ?
O7B Zn1 O4 95.9(3) . 4_565 ?
O8 Zn1 O4 106.1(3) . 4_565 ?
O7A S1A C22A 109.8(8) . . ?
O7A S1A C21A 105.6(6) . . ?
C22A S1A C21A 100.2(8) . . ?
S1A O7A Zn1 131.4(6) . . ?
S1A C21A H21A 109.5 . . ?
S1A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
S1A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
S1A C22A H22A 109.5 . . ?
S1A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
S1A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7B S1B C22B 124.4(14) . . ?
O7B S1B C21B 109.4(11) . . ?
C22B S1B C21B 96.7(9) . . ?
S1B O7B Zn1 144.8(10) . . ?
S1B C21B H21D 109.5 . . ?
S1B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
S1B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
S1B C22B H22D 109.5 . . ?
S1B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
S1B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C1 O1 Zn1 110.9(7) . . ?
C2 O4 Zn1 109.5(6) . 4_666 ?
Zn1 O8 H1O8 112(7) . . ?
Zn1 O8 H2O8 133(7) . . ?
H1O8 O8 H2O8 113(3) . . ?
C9 N1 C13 126.1(9) . . ?
C9 N1 C7 117.4(9) . . ?
C13 N1 C7 116.5(9) . . ?
O2 C1 O1 126.6(10) . . ?
O2 C1 C3 119.0(9) . . ?
O1 C1 C3 114.2(9) . . ?
O3 C2 O4 125.0(8) . . ?
O3 C2 C5 119.2(9) . . ?
O4 C2 C5 115.8(9) . . ?
C4 C3 C8 120.2(9) . . ?
C4 C3 C1 122.1(9) . . ?
C8 C3 C1 117.4(8) . . ?
C5 C4 C3 122.5(10) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.6(8) . . ?
C4 C5 C2 121.7(9) . . ?
C6 C5 C2 118.4(9) . . ?
C5 C6 C7 118.7(9) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 121.3(9) . . ?
C8 C7 N1 120.0(8) . . ?
C6 C7 N1 118.7(9) . . ?
C7 C8 C3 117.8(8) . . ?
C7 C8 H8 121.1 . . ?
C3 C8 H8 121.1 . . ?
O5 C9 N1 120.8(10) . . ?
O5 C9 C10 121.5(11) . . ?
N1 C9 C10 117.6(10) . . ?
C14 C10 C11 121.0(10) . . ?
C14 C10 C9 120.4(10) . . ?
C11 C10 C9 118.4(10) . . ?
C12 C11 C10 120.9(9) . . ?
C12 C11 C17 120.8(10) . . ?
C10 C11 C17 118.3(10) . . ?
C11 C12 C20 119.2(10) . . ?
C11 C12 C13 122.1(10) . . ?
C20 C12 C13 118.7(10) . . ?
O6 C13 N1 119.9(9) . . ?
O6 C13 C12 126.0(10) . . ?
N1 C13 C12 114.1(10) . . ?
C10 C14 C15 120.0(11) . . ?
C10 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.2(12) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.5(10) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 121.5(10) . . ?
C16 C17 C11 121.0(10) . . ?
C18 C17 C11 117.4(10) . . ?
C19 C18 C17 120.9(11) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 122.7(12) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C12 118.9(12) . . ?
C19 C20 H20 120.6 . . ?
C12 C20 H20 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22A S1A O7A Zn1 87.2(12) . . . . ?
C21A S1A O7A Zn1 -165.5(9) . . . . ?
C22B S1B O7B Zn1 -50(3) . . . . ?
C21B S1B O7B Zn1 -163.3(12) . . . . ?
Zn1 O1 C1 O2 -4(2) . . . . ?
Zn1 O1 C1 C3 -179.4(9) . . . . ?
Zn1 O4 C2 O3 3.0(15) 4_666 . . . ?
Zn1 O4 C2 C5 -176.0(8) 4_666 . . . ?
O2 C1 C3 C4 6(2) . . . . ?
O1 C1 C3 C4 -178.0(12) . . . . ?
O2 C1 C3 C8 -179.6(14) . . . . ?
O1 C1 C3 C8 -4.1(18) . . . . ?
C8 C3 C4 C5 -0.8(19) . . . . ?
C1 C3 C4 C5 173.0(12) . . . . ?
C3 C4 C5 C6 2.8(19) . . . . ?
C3 C4 C5 C2 176.5(12) . . . . ?
O3 C2 C5 C4 -7.1(18) . . . . ?
O4 C2 C5 C4 172.0(11) . . . . ?
O3 C2 C5 C6 166.7(12) . . . . ?
O4 C2 C5 C6 -14.2(17) . . . . ?
C4 C5 C6 C7 -2.5(19) . . . . ?
C2 C5 C6 C7 -176.5(11) . . . . ?
C5 C6 C7 C8 0.4(19) . . . . ?
C5 C6 C7 N1 -179.1(11) . . . . ?
C9 N1 C7 C8 -96.7(13) . . . . ?
C13 N1 C7 C8 83.7(13) . . . . ?
C9 N1 C7 C6 82.8(14) . . . . ?
C13 N1 C7 C6 -96.9(12) . . . . ?
C6 C7 C8 C3 1.5(19) . . . . ?
N1 C7 C8 C3 -179.0(11) . . . . ?
C4 C3 C8 C7 -1.4(18) . . . . ?
C1 C3 C8 C7 -175.4(12) . . . . ?
C13 N1 C9 O5 178.1(10) . . . . ?
C7 N1 C9 O5 -1.5(15) . . . . ?
C13 N1 C9 C10 2.1(14) . . . . ?
C7 N1 C9 C10 -177.5(8) . . . . ?
O5 C9 C10 C14 3.2(16) . . . . ?
N1 C9 C10 C14 179.2(10) . . . . ?
O5 C9 C10 C11 -171.7(10) . . . . ?
N1 C9 C10 C11 4.3(14) . . . . ?
C14 C10 C11 C12 -178.3(10) . . . . ?
C9 C10 C11 C12 -3.4(14) . . . . ?
C14 C10 C11 C17 0.8(15) . . . . ?
C9 C10 C11 C17 175.6(9) . . . . ?
C10 C11 C12 C20 178.6(9) . . . . ?
C17 C11 C12 C20 -0.4(14) . . . . ?
C10 C11 C12 C13 -3.6(14) . . . . ?
C17 C11 C12 C13 177.3(9) . . . . ?
C9 N1 C13 O6 172.5(9) . . . . ?
C7 N1 C13 O6 -7.9(12) . . . . ?
C9 N1 C13 C12 -8.6(13) . . . . ?
C7 N1 C13 C12 171.0(8) . . . . ?
C11 C12 C13 O6 -171.9(9) . . . . ?
C20 C12 C13 O6 5.8(14) . . . . ?
C11 C12 C13 N1 9.2(12) . . . . ?
C20 C12 C13 N1 -173.0(8) . . . . ?
C11 C10 C14 C15 -2.6(17) . . . . ?
C9 C10 C14 C15 -177.3(11) . . . . ?
C10 C14 C15 C16 2.7(18) . . . . ?
C14 C15 C16 C17 -1.1(17) . . . . ?
C15 C16 C17 C18 175.2(10) . . . . ?
C15 C16 C17 C11 -0.7(16) . . . . ?
C12 C11 C17 C16 179.9(9) . . . . ?
C10 C11 C17 C16 0.9(15) . . . . ?
C12 C11 C17 C18 3.9(14) . . . . ?
C10 C11 C17 C18 -175.2(9) . . . . ?
C16 C17 C18 C19 179.2(10) . . . . ?
C11 C17 C18 C19 -4.8(15) . . . . ?
C17 C18 C19 C20 2.2(17) . . . . ?
C18 C19 C20 C12 1.5(17) . . . . ?
C11 C12 C20 C19 -2.3(15) . . . . ?
C13 C12 C20 C19 179.9(9) . . . . ?

_refine_diff_density_max         1.724
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.132
























_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_Zn_sL-1_DMF_sq
_database_code_depnum_ccdc_archive 'CCDC 2303709'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Beamline Department, Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        3D-DGIST-18
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H39 N5 O15 Zn2'
_chemical_formula_sum            'C49 H39 N5 O15 Zn2'
_chemical_formula_weight         1068.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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                   18.659(4)
_cell_length_b                   19.486(4)
_cell_length_c                   17.039(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.41(3)
_cell_angle_gamma                90
_cell_volume                     5230(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    63926
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       rod
_exptl_crystal_colour            Transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22012
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11875
_reflns_number_gt                11593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.993

_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+3.2252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11875
_refine_ls_number_parameters     705
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.063
_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 0.59710(2) 0.35478(2) 0.76447(2) 0.02110(10) Uani 1 1 d . . . . .
Zn2 Zn 0.65392(3) 0.48618(2) 0.33334(3) 0.03209(12) Uani 1 1 d . . . . .
O1A O 0.57036(18) 0.26858(16) 0.6976(2) 0.0316(6) Uani 1 1 d . . . . .
O2A O 0.4407(2) 0.31117(19) 0.6057(3) 0.0481(9) Uani 1 1 d . . . . .
O3A O 0.22133(17) 0.15584(15) 0.35422(19) 0.0278(6) Uani 1 1 d . . . . .
O4A O 0.25708(18) 0.04494(17) 0.3614(2) 0.0368(7) Uani 1 1 d . . . . .
O5A O 0.6085(2) 0.0227(2) 0.6836(2) 0.0456(9) Uani 1 1 d . . . . .
O6A O 0.5493(2) 0.0829(2) 0.3981(2) 0.0528(11) Uani 1 1 d . . . . .
N1A N 0.5807(2) 0.05359(18) 0.5420(2) 0.0266(7) Uani 1 1 d . . . . .
C1A C 0.4937(2) 0.2659(2) 0.6279(3) 0.0272(8) Uani 1 1 d . . . . .
C2A C 0.2729(2) 0.1070(2) 0.3839(2) 0.0225(7) Uani 1 1 d . . . . .
C3A C 0.4705(2) 0.2014(2) 0.5703(2) 0.0231(7) Uani 1 1 d . . . . .
C4A C 0.3856(2) 0.1858(2) 0.5039(2) 0.0231(7) Uani 1 1 d . . . . .
H4A H 0.342448 0.216569 0.493407 0.028 Uiso 1 1 calc R U . . .
C5A C 0.3649(2) 0.1252(2) 0.4536(2) 0.0225(7) Uani 1 1 d . . . . .
C6A C 0.4286(2) 0.0804(2) 0.4665(2) 0.0237(7) Uani 1 1 d . . . . .
H6A H 0.414732 0.039137 0.432863 0.028 Uiso 1 1 calc R U . . .
C7A C 0.5126(2) 0.0976(2) 0.5296(2) 0.0235(7) Uani 1 1 d . . . . .
C8A C 0.5340(2) 0.1567(2) 0.5822(3) 0.0258(7) Uani 1 1 d . . . . .
H8A H 0.591276 0.166765 0.626105 0.031 Uiso 1 1 calc R U . . .
C9A C 0.6276(2) 0.0186(2) 0.6263(3) 0.0272(8) Uani 1 1 d . . . . .
C10A C 0.7012(2) -0.0218(2) 0.6408(3) 0.0269(8) Uani 1 1 d . . . . .
C11A C 0.7222(3) -0.0211(2) 0.5728(3) 0.0292(8) Uani 1 1 d . . . . .
C12A C 0.6713(3) 0.0128(3) 0.4872(3) 0.0394(11) Uani 1 1 d . . . . .
C13A C 0.5949(3) 0.0523(3) 0.4690(3) 0.0357(10) Uani 1 1 d . . . . .
C14A C 0.7499(3) -0.0577(3) 0.7223(3) 0.0359(9) Uani 1 1 d . . . . .
H14A H 0.734585 -0.058683 0.766636 0.043 Uiso 1 1 calc R U . . .
C15A C 0.8224(3) -0.0929(3) 0.7392(3) 0.0430(11) Uani 1 1 d . . . . .
H15A H 0.855712 -0.116974 0.795295 0.052 Uiso 1 1 calc R U . . .
C16A C 0.8452(3) -0.0929(3) 0.6755(3) 0.0401(10) Uani 1 1 d . . . . .
H16A H 0.894250 -0.116474 0.688119 0.048 Uiso 1 1 calc R U . . .
C17A C 0.7953(3) -0.0574(3) 0.5903(3) 0.0383(10) Uani 1 1 d . . . . .
C18A C 0.8171(4) -0.0562(4) 0.5220(5) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.867093 -0.077422 0.533670 0.082 Uiso 1 1 calc R U . . .
C19A C 0.7644(6) -0.0237(5) 0.4392(5) 0.095(3) Uani 1 1 d . . . . .
H19A H 0.777561 -0.024977 0.393154 0.114 Uiso 1 1 calc R U . . .
C20A C 0.6916(5) 0.0112(4) 0.4209(4) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.656801 0.033372 0.363492 0.087 Uiso 1 1 calc R U . . .
O1B O 0.57072(16) 0.45067(15) 0.71324(16) 0.0243(5) Uani 1 1 d . . . . .
O2B O 0.6053(3) 0.40373(19) 0.6194(2) 0.0436(8) Uani 1 1 d . . . . .
O3B O 0.6282(2) 0.5531(2) 0.4075(2) 0.0409(8) Uani 1 1 d . . . . .
O4B O 0.5465(2) 0.64492(17) 0.3438(2) 0.0334(7) Uani 1 1 d . . . . .
O5B O 0.5362(2) 0.7134(3) 0.6794(3) 0.0678(14) Uani 1 1 d . . . . .
O6B O 0.3051(2) 0.6350(3) 0.4154(3) 0.0635(14) Uani 1 1 d . . . . .
N1B N 0.4195(2) 0.6715(2) 0.5500(2) 0.0287(7) Uani 1 1 d . . . . .
C1B C 0.5764(2) 0.4515(2) 0.6402(3) 0.0275(8) Uani 1 1 d . . . . .
C2B C 0.5753(3) 0.5954(2) 0.4005(2) 0.0301(8) Uani 1 1 d . . . . .
C3B C 0.5457(2) 0.5154(2) 0.5823(2) 0.0260(8) Uani 1 1 d . . . . .
C4B C 0.5694(2) 0.5266(2) 0.5188(2) 0.0278(8) Uani 1 1 d . . . . .
H4B H 0.602128 0.493545 0.511610 0.033 Uiso 1 1 calc R U . . .
C5B C 0.5453(2) 0.5862(2) 0.4659(2) 0.0275(8) Uani 1 1 d . . . . .
C6B C 0.4964(3) 0.6356(2) 0.4756(3) 0.0302(8) Uani 1 1 d . . . . .
H6B H 0.480251 0.676243 0.440350 0.036 Uiso 1 1 calc R U . . .
C7B C 0.4722(2) 0.6233(2) 0.5385(2) 0.0277(8) Uani 1 1 d . . . . .
C8B C 0.4959(3) 0.5637(2) 0.5919(2) 0.0280(8) Uani 1 1 d . . . . .
H8B H 0.478512 0.556197 0.633727 0.034 Uiso 1 1 calc R U . . .
C9B C 0.4604(3) 0.7132(2) 0.6297(3) 0.0335(9) Uani 1 1 d . . . . .
C10B C 0.4040(3) 0.7519(2) 0.6501(3) 0.0313(8) Uani 1 1 d . . . . .
C11B C 0.3151(3) 0.7478(2) 0.5897(3) 0.0303(8) Uani 1 1 d . . . . .
C12B C 0.2776(3) 0.7083(3) 0.5082(3) 0.0390(10) Uani 1 1 d . . . . .
C13B C 0.3318(3) 0.6691(3) 0.4843(3) 0.0394(11) Uani 1 1 d . . . . .
C14B C 0.4382(3) 0.7911(3) 0.7294(3) 0.0481(12) Uani 1 1 d . . . . .
H14B H 0.497489 0.794828 0.768643 0.058 Uiso 1 1 calc R U . . .
C15B C 0.3871(4) 0.8252(4) 0.7526(4) 0.0578(16) Uani 1 1 d . . . . .
H15B H 0.412060 0.851175 0.807577 0.069 Uiso 1 1 calc R U . . .
C16B C 0.2996(4) 0.8214(3) 0.6956(4) 0.0517(14) Uani 1 1 d . . . . .
H16B H 0.264971 0.844986 0.711213 0.062 Uiso 1 1 calc R U . . .
C17B C 0.2631(3) 0.7819(3) 0.6142(3) 0.0375(10) Uani 1 1 d . . . . .
C18B C 0.1743(3) 0.7744(3) 0.5564(4) 0.0533(14) Uani 1 1 d . . . . .
H18B H 0.138897 0.796868 0.571849 0.064 Uiso 1 1 calc R U . . .
C19B C 0.1392(3) 0.7348(4) 0.4780(4) 0.0642(19) Uani 1 1 d . . . . .
H19B H 0.079922 0.729574 0.440747 0.077 Uiso 1 1 calc R U . . .
C20B C 0.1907(3) 0.7018(4) 0.4524(4) 0.0593(17) Uani 1 1 d . . . . .
H20B H 0.166066 0.675542 0.397652 0.071 Uiso 1 1 calc R U . . .
O1C O 0.5478(3) 0.4282(3) 0.3043(3) 0.0758(15) Uani 1 1 d D . . . .
N1C N 0.4550(3) 0.3846(3) 0.3391(3) 0.0518(11) Uani 1 1 d D . . . .
C1C C 0.5308(3) 0.4013(3) 0.3586(4) 0.0482(12) Uani 1 1 d D . . . .
H1C H 0.576678 0.392031 0.419248 0.058 Uiso 1 1 calc R U . . .
C2C C 0.3772(6) 0.3996(4) 0.2478(4) 0.090(3) Uani 1 1 d D . . . .
H2C1 H 0.347993 0.438479 0.253770 0.135 Uiso 1 1 calc R U . . .
H2C2 H 0.340147 0.359850 0.226717 0.135 Uiso 1 1 calc R U . . .
H2C3 H 0.392523 0.410339 0.203020 0.135 Uiso 1 1 calc R U . . .
C3C C 0.4421(4) 0.3504(4) 0.4073(4) 0.0628(18) Uani 1 1 d D . . . .
H3C1 H 0.496754 0.338839 0.462066 0.094 Uiso 1 1 calc R U . . .
H3C2 H 0.409325 0.308775 0.380305 0.094 Uiso 1 1 calc R U . . .
H3C3 H 0.411739 0.380859 0.424638 0.094 Uiso 1 1 calc R U . . .
O1D1 O 0.6864(2) 0.42088(19) 0.2625(3) 0.0482(8) Uani 0.710(11) 1 d D . P A 1
N1D1 N 0.7285(6) 0.3221(4) 0.2377(6) 0.063(2) Uani 0.710(11) 1 d D . P A 1
C1D1 C 0.6997(5) 0.3612(4) 0.2777(6) 0.052(2) Uani 0.710(11) 1 d D . P A 1
H1D1 H 0.689050 0.340904 0.320565 0.062 Uiso 0.710(11) 1 calc R U P A 1
C2D1 C 0.7417(10) 0.3499(8) 0.1666(10) 0.099(5) Uani 0.710(11) 1 d D . P A 1
H2D1 H 0.728043 0.398446 0.158313 0.149 Uiso 0.710(11) 1 calc R U P A 1
H2D2 H 0.705283 0.326036 0.108317 0.149 Uiso 0.710(11) 1 calc R U P A 1
H2D3 H 0.800580 0.343673 0.186007 0.149 Uiso 0.710(11) 1 calc R U P A 1
C3D1 C 0.7342(14) 0.2480(5) 0.2533(13) 0.134(7) Uani 0.710(11) 1 d D . P A 1
H3D1 H 0.787295 0.237200 0.310527 0.201 Uiso 0.710(11) 1 calc R U P A 1
H3D2 H 0.732106 0.224782 0.201732 0.201 Uiso 0.710(11) 1 calc R U P A 1
H3D3 H 0.687103 0.232939 0.257925 0.201 Uiso 0.710(11) 1 calc R U P A 1
O1D2 O 0.6864(2) 0.42088(19) 0.2625(3) 0.0482(8) Uani 0.290(11) 1 d D U P A 2
N1D2 N 0.7738(11) 0.3389(10) 0.2494(15) 0.072(6) Uani 0.290(11) 1 d D U P A 2
C1D2 C 0.7598(12) 0.3949(9) 0.2825(14) 0.059(4) Uani 0.290(11) 1 d D U P A 2
H1D2 H 0.808387 0.419584 0.326084 0.070 Uiso 0.290(11) 1 calc R U P A 2
C2D2 C 0.8589(13) 0.3114(19) 0.279(3) 0.137(13) Uani 0.290(11) 1 d D U P A 2
H2D4 H 0.900548 0.347963 0.306918 0.205 Uiso 0.290(11) 1 calc R U P A 2
H2D5 H 0.858009 0.292879 0.226027 0.205 Uiso 0.290(11) 1 calc R U P A 2
H2D6 H 0.873842 0.275329 0.324903 0.205 Uiso 0.290(11) 1 calc R U P A 2
C3D2 C 0.7035(14) 0.2939(15) 0.181(2) 0.092(9) Uani 0.290(11) 1 d D U P A 2
H3D4 H 0.659096 0.293105 0.194559 0.138 Uiso 0.290(11) 1 calc R U P A 2
H3D5 H 0.724831 0.247682 0.185703 0.138 Uiso 0.290(11) 1 calc R U P A 2
H3D6 H 0.680709 0.311367 0.118889 0.138 Uiso 0.290(11) 1 calc R U P A 2
O1E1 O 0.7291(3) 0.4311(3) 0.4588(3) 0.0749(14) Uani 0.537(14) 1 d D U P A 1
N1E1 N 0.8568(5) 0.4573(4) 0.5865(4) 0.091(2) Uani 0.537(14) 1 d D U P A 1
C1E1 C 0.8017(8) 0.4289(8) 0.5045(8) 0.069(3) Uani 0.537(14) 1 d D U P A 1
H1E1 H 0.826918 0.402113 0.479812 0.083 Uiso 0.537(14) 1 calc R U P A 1
C2E1 C 0.9461(8) 0.4561(11) 0.6409(11) 0.098(5) Uani 0.537(14) 1 d D U P A 1
H2E1 H 0.966010 0.410283 0.640002 0.147 Uiso 0.537(14) 1 calc R U P A 1
H2E2 H 0.965584 0.468719 0.704375 0.147 Uiso 0.537(14) 1 calc R U P A 1
H2E3 H 0.968321 0.488425 0.615827 0.147 Uiso 0.537(14) 1 calc R U P A 1
C3E1 C 0.8145(12) 0.4991(13) 0.6248(14) 0.130(7) Uani 0.537(14) 1 d D U P A 1
H3E1 H 0.787175 0.538753 0.585366 0.195 Uiso 0.537(14) 1 calc R U P A 1
H3E2 H 0.856683 0.514234 0.687210 0.195 Uiso 0.537(14) 1 calc R U P A 1
H3E3 H 0.772221 0.471220 0.626454 0.195 Uiso 0.537(14) 1 calc R U P A 1
O1E2 O 0.7291(3) 0.4311(3) 0.4588(3) 0.0749(14) Uani 0.463(14) 1 d D . P A 2
N1E2 N 0.8568(5) 0.4573(4) 0.5865(4) 0.091(2) Uani 0.463(14) 1 d D . P A 2
C1E2 C 0.7807(9) 0.4617(10) 0.5312(9) 0.094(7) Uani 0.463(14) 1 d D . P A 2
H1E2 H 0.755314 0.496141 0.546989 0.113 Uiso 0.463(14) 1 calc R U P A 2
C2E2 C 0.9203(12) 0.4977(12) 0.6686(11) 0.100(8) Uani 0.463(14) 1 d D . P A 2
H2E4 H 0.948193 0.529976 0.650078 0.151 Uiso 0.463(14) 1 calc R U P A 2
H2E5 H 0.962209 0.466984 0.715619 0.151 Uiso 0.463(14) 1 calc R U P A 2
H2E6 H 0.892023 0.522686 0.693763 0.151 Uiso 0.463(14) 1 calc R U P A 2
C3E2 C 0.9127(17) 0.4147(10) 0.563(2) 0.159(15) Uani 0.463(14) 1 d D . P A 2
H3E4 H 0.877614 0.395025 0.501739 0.239 Uiso 0.463(14) 1 calc R U P A 2
H3E5 H 0.940227 0.378228 0.608650 0.239 Uiso 0.463(14) 1 calc R U P A 2
H3E6 H 0.955455 0.444133 0.565019 0.239 Uiso 0.463(14) 1 calc R U P A 2


_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 O1A 1.939(3) . ?
Zn1 O3A 1.989(3) 4 ?
Zn1 O1B 2.009(3) . ?
Zn1 O4B 2.022(3) 2_565 ?
Zn2 O3B 2.044(3) . ?
Zn2 O1D2 2.056(4) . ?
Zn2 O1D1 2.056(4) . ?
Zn2 O4A 2.063(3) 3 ?
Zn2 O1C 2.095(5) . ?
Zn2 O1E1 2.115(4) . ?
Zn2 O1E2 2.115(4) . ?
Zn2 O1B 2.169(3) 2_564 ?
O1A C1A 1.279(5) . ?
O2A C1A 1.225(5) . ?
O3A C2A 1.252(5) . ?
O4A C2A 1.254(5) . ?
O5A C9A 1.207(5) . ?
O6A C13A 1.198(5) . ?
N1A C9A 1.396(5) . ?
N1A C13A 1.404(5) . ?
N1A C7A 1.453(5) . ?
C1A C3A 1.509(5) . ?
C2A C5A 1.516(5) . ?
C3A C8A 1.394(5) . ?
C3A C4A 1.401(5) . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.394(5) . ?
C6A C7A 1.385(5) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.381(5) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.484(5) . ?
C10A C14A 1.375(6) . ?
C10A C11A 1.409(5) . ?
C11A C12A 1.408(6) . ?
C11A C17A 1.418(6) . ?
C12A C20A 1.371(6) . ?
C12A C13A 1.498(6) . ?
C14A C15A 1.402(7) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.362(7) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.415(6) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.424(7) . ?
C18A C19A 1.367(9) . ?
C18A H18A 0.9400 . ?
C19A C20A 1.396(8) . ?
C19A H19A 0.9400 . ?
C20A H20A 0.9400 . ?
O1B C1B 1.305(4) . ?
O2B C1B 1.220(5) . ?
O3B C2B 1.242(6) . ?
O4B C2B 1.264(5) . ?
O5B C9B 1.198(6) . ?
O6B C13B 1.201(6) . ?
N1B C13B 1.402(6) . ?
N1B C9B 1.405(5) . ?
N1B C7B 1.448(5) . ?
C1B C3B 1.498(6) . ?
C2B C5B 1.501(5) . ?
C3B C4B 1.389(5) . ?
C3B C8B 1.392(6) . ?
C4B C5B 1.389(6) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.396(6) . ?
C6B C7B 1.390(5) . ?
C6B H6B 0.9400 . ?
C7B C8B 1.393(6) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.480(6) . ?
C10B C14B 1.376(6) . ?
C10B C11B 1.410(6) . ?
C11B C12B 1.404(6) . ?
C11B C17B 1.411(6) . ?
C12B C20B 1.377(7) . ?
C12B C13B 1.488(6) . ?
C14B C15B 1.380(8) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.385(8) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.401(6) . ?
C16B H16B 0.9400 . ?
C17B C18B 1.410(7) . ?
C18B C19B 1.369(7) . ?
C18B H18B 0.9400 . ?
C19B C20B 1.406(7) . ?
C19B H19B 0.9400 . ?
C20B H20B 0.9400 . ?
O1C C1C 1.244(7) . ?
N1C C1C 1.310(7) . ?
N1C C3C 1.466(6) . ?
N1C C2C 1.481(7) . ?
C1C H1C 0.9400 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C2C H2C3 0.9700 . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C3C H3C3 0.9700 . ?
O1D1 C1D1 1.189(8) . ?
N1D1 C1D1 1.314(10) . ?
N1D1 C3D1 1.461(10) . ?
N1D1 C2D1 1.464(11) . ?
C1D1 H1D1 0.9400 . ?
C2D1 H2D1 0.9700 . ?
C2D1 H2D2 0.9700 . ?
C2D1 H2D3 0.9700 . ?
C3D1 H3D1 0.9700 . ?
C3D1 H3D2 0.9700 . ?
C3D1 H3D3 0.9700 . ?
O1D2 C1D2 1.322(16) . ?
N1D2 C1D2 1.317(17) . ?
N1D2 C2D2 1.483(13) . ?
N1D2 C3D2 1.485(13) . ?
C1D2 H1D2 0.9400 . ?
C2D2 H2D4 0.9700 . ?
C2D2 H2D5 0.9700 . ?
C2D2 H2D6 0.9700 . ?
C3D2 H3D4 0.9700 . ?
C3D2 H3D5 0.9700 . ?
C3D2 H3D6 0.9700 . ?
O1E1 C1E1 1.146(13) . ?
N1E1 C1E1 1.333(13) . ?
N1E1 C2E1 1.408(11) . ?
N1E1 C3E1 1.505(12) . ?
C1E1 H1E1 0.9400 . ?
C2E1 H2E1 0.9700 . ?
C2E1 H2E2 0.9700 . ?
C2E1 H2E3 0.9700 . ?
C3E1 H3E1 0.9700 . ?
C3E1 H3E2 0.9700 . ?
C3E1 H3E3 0.9700 . ?
O1E2 C1E2 1.237(14) . ?
N1E2 C1E2 1.215(14) . ?
N1E2 C2E2 1.485(12) . ?
N1E2 C3E2 1.541(13) . ?
C1E2 H1E2 0.9400 . ?
C2E2 H2E4 0.9700 . ?
C2E2 H2E5 0.9700 . ?
C2E2 H2E6 0.9700 . ?
C3E2 H3E4 0.9700 . ?
C3E2 H3E5 0.9700 . ?
C3E2 H3E6 0.9700 . ?

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
O1A Zn1 O3A 100.87(12) . 4 ?
O1A Zn1 O1B 128.65(12) . . ?
O3A Zn1 O1B 110.13(12) 4 . ?
O1A Zn1 O4B 109.28(14) . 2_565 ?
O3A Zn1 O4B 104.82(13) 4 2_565 ?
O1B Zn1 O4B 101.21(12) . 2_565 ?
O3B Zn2 O1D2 176.87(16) . . ?
O3B Zn2 O1D1 176.87(16) . . ?
O3B Zn2 O4A 90.08(14) . 3 ?
O1D1 Zn2 O4A 86.98(15) . 3 ?
O3B Zn2 O1C 89.16(19) . . ?
O1D2 Zn2 O1C 93.79(18) . . ?
O1D1 Zn2 O1C 93.79(18) . . ?
O4A Zn2 O1C 178.9(2) 3 . ?
O3B Zn2 O1E1 86.95(19) . . ?
O1D1 Zn2 O1E1 92.00(19) . . ?
O4A Zn2 O1E1 90.93(18) 3 . ?
O1C Zn2 O1E1 89.8(2) . . ?
O3B Zn2 O1E2 86.95(19) . . ?
O1D2 Zn2 O1E2 92.00(19) . . ?
O4A Zn2 O1E2 90.93(18) 3 . ?
O1C Zn2 O1E2 89.8(2) . . ?
O3B Zn2 O1B 86.27(12) . 2_564 ?
O1D1 Zn2 O1B 94.84(13) . 2_564 ?
O4A Zn2 O1B 90.63(12) 3 2_564 ?
O1C Zn2 O1B 88.56(16) . 2_564 ?
O1E1 Zn2 O1B 173.05(18) . 2_564 ?
C1A O1A Zn1 112.8(3) . . ?
C2A O3A Zn1 123.9(3) . 4_454 ?
C2A O4A Zn2 130.0(3) . 3_445 ?
C9A N1A C13A 126.3(3) . . ?
C9A N1A C7A 117.0(3) . . ?
C13A N1A C7A 116.7(3) . . ?
O2A C1A O1A 125.0(4) . . ?
O2A C1A C3A 119.7(3) . . ?
O1A C1A C3A 115.2(3) . . ?
O3A C2A O4A 127.3(3) . . ?
O3A C2A C5A 116.1(3) . . ?
O4A C2A C5A 116.6(3) . . ?
C8A C3A C4A 119.2(3) . . ?
C8A C3A C1A 120.0(3) . . ?
C4A C3A C1A 120.8(3) . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 120.3(3) . . ?
C4A C5A C2A 120.5(3) . . ?
C6A C5A C2A 119.2(3) . . ?
C7A C6A C5A 119.1(3) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C8A C7A C6A 121.3(3) . . ?
C8A C7A N1A 118.2(3) . . ?
C6A C7A N1A 120.6(3) . . ?
C7A C8A C3A 119.9(3) . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
O5A C9A N1A 120.4(4) . . ?
O5A C9A C10A 123.2(4) . . ?
N1A C9A C10A 116.4(3) . . ?
C14A C10A C11A 120.7(4) . . ?
C14A C10A C9A 119.3(4) . . ?
C11A C10A C9A 119.9(3) . . ?
C12A C11A C10A 121.8(4) . . ?
C12A C11A C17A 119.4(4) . . ?
C10A C11A C17A 118.8(4) . . ?
C20A C12A C11A 120.8(4) . . ?
C20A C12A C13A 119.6(4) . . ?
C11A C12A C13A 119.6(3) . . ?
O6A C13A N1A 120.9(4) . . ?
O6A C13A C12A 123.2(4) . . ?
N1A C13A C12A 115.8(3) . . ?
C10A C14A C15A 119.9(4) . . ?
C10A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 121.1(4) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C15A C16A C17A 120.1(4) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C11A 119.3(4) . . ?
C16A C17A C18A 121.8(4) . . ?
C11A C17A C18A 118.9(4) . . ?
C19A C18A C17A 119.3(5) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 122.1(5) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C12A C20A C19A 119.5(5) . . ?
C12A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C1B O1B Zn1 107.4(3) . . ?
C1B O1B Zn2 120.7(3) . 2_565 ?
Zn1 O1B Zn2 103.47(11) . 2_565 ?
C2B O3B Zn2 143.3(3) . . ?
C2B O4B Zn1 110.7(3) . 2_564 ?
C13B N1B C9B 126.0(3) . . ?
C13B N1B C7B 117.1(3) . . ?
C9B N1B C7B 116.7(3) . . ?
O2B C1B O1B 122.8(4) . . ?
O2B C1B C3B 121.1(3) . . ?
O1B C1B C3B 116.1(3) . . ?
O3B C2B O4B 124.8(4) . . ?
O3B C2B C5B 116.3(4) . . ?
O4B C2B C5B 118.9(4) . . ?
C4B C3B C8B 119.7(4) . . ?
C4B C3B C1B 118.3(3) . . ?
C8B C3B C1B 122.0(3) . . ?
C3B C4B C5B 120.7(4) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 120.3(3) . . ?
C4B C5B C2B 117.5(4) . . ?
C6B C5B C2B 122.2(4) . . ?
C7B C6B C5B 118.4(4) . . ?
C7B C6B H6B 120.8 . . ?
C5B C6B H6B 120.8 . . ?
C6B C7B C8B 121.8(4) . . ?
C6B C7B N1B 121.2(4) . . ?
C8B C7B N1B 117.0(3) . . ?
C3B C8B C7B 119.1(3) . . ?
C3B C8B H8B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
O5B C9B N1B 120.6(4) . . ?
O5B C9B C10B 123.4(4) . . ?
N1B C9B C10B 115.8(4) . . ?
C14B C10B C11B 119.6(4) . . ?
C14B C10B C9B 120.0(4) . . ?
C11B C10B C9B 120.4(4) . . ?
C12B C11B C10B 121.4(4) . . ?
C12B C11B C17B 119.6(4) . . ?
C10B C11B C17B 118.9(4) . . ?
C20B C12B C11B 120.7(4) . . ?
C20B C12B C13B 119.1(4) . . ?
C11B C12B C13B 120.1(4) . . ?
O6B C13B N1B 119.7(4) . . ?
O6B C13B C12B 124.4(4) . . ?
N1B C13B C12B 115.9(4) . . ?
C10B C14B C15B 121.3(5) . . ?
C10B C14B H14B 119.3 . . ?
C15B C14B H14B 119.3 . . ?
C14B C15B C16B 120.6(4) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C17B 119.2(4) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
C16B C17B C18B 120.9(4) . . ?
C16B C17B C11B 120.3(4) . . ?
C18B C17B C11B 118.8(4) . . ?
C19B C18B C17B 120.6(4) . . ?
C19B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C18B C19B C20B 120.8(5) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B H19B 119.6 . . ?
C12B C20B C19B 119.5(5) . . ?
C12B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C1C O1C Zn2 129.5(4) . . ?
C1C N1C C3C 121.7(5) . . ?
C1C N1C C2C 122.3(6) . . ?
C3C N1C C2C 116.0(6) . . ?
O1C C1C N1C 126.0(5) . . ?
O1C C1C H1C 117.0 . . ?
N1C C1C H1C 117.0 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C1D1 O1D1 Zn2 124.7(5) . . ?
C1D1 N1D1 C3D1 119.2(9) . . ?
C1D1 N1D1 C2D1 120.8(8) . . ?
C3D1 N1D1 C2D1 119.2(10) . . ?
O1D1 C1D1 N1D1 123.3(9) . . ?
O1D1 C1D1 H1D1 118.4 . . ?
N1D1 C1D1 H1D1 118.4 . . ?
N1D1 C2D1 H2D1 109.5 . . ?
N1D1 C2D1 H2D2 109.5 . . ?
H2D1 C2D1 H2D2 109.5 . . ?
N1D1 C2D1 H2D3 109.5 . . ?
H2D1 C2D1 H2D3 109.5 . . ?
H2D2 C2D1 H2D3 109.5 . . ?
N1D1 C3D1 H3D1 109.5 . . ?
N1D1 C3D1 H3D2 109.5 . . ?
H3D1 C3D1 H3D2 109.5 . . ?
N1D1 C3D1 H3D3 109.5 . . ?
H3D1 C3D1 H3D3 109.5 . . ?
H3D2 C3D1 H3D3 109.5 . . ?
C1D2 O1D2 Zn2 132.6(8) . . ?
C1D2 N1D2 C2D2 125.0(17) . . ?
C1D2 N1D2 C3D2 122.0(15) . . ?
C2D2 N1D2 C3D2 113.0(16) . . ?
N1D2 C1D2 O1D2 128.5(16) . . ?
N1D2 C1D2 H1D2 115.7 . . ?
O1D2 C1D2 H1D2 115.7 . . ?
N1D2 C2D2 H2D4 109.5 . . ?
N1D2 C2D2 H2D5 109.5 . . ?
H2D4 C2D2 H2D5 109.5 . . ?
N1D2 C2D2 H2D6 109.5 . . ?
H2D4 C2D2 H2D6 109.5 . . ?
H2D5 C2D2 H2D6 109.5 . . ?
N1D2 C3D2 H3D4 109.5 . . ?
N1D2 C3D2 H3D5 109.5 . . ?
H3D4 C3D2 H3D5 109.5 . . ?
N1D2 C3D2 H3D6 109.5 . . ?
H3D4 C3D2 H3D6 109.5 . . ?
H3D5 C3D2 H3D6 109.5 . . ?
C1E1 O1E1 Zn2 127.5(7) . . ?
C1E1 N1E1 C2E1 131.2(13) . . ?
C1E1 N1E1 C3E1 113.0(11) . . ?
C2E1 N1E1 C3E1 115.8(12) . . ?
O1E1 C1E1 N1E1 131.6(15) . . ?
O1E1 C1E1 H1E1 114.2 . . ?
N1E1 C1E1 H1E1 114.2 . . ?
N1E1 C2E1 H2E1 109.5 . . ?
N1E1 C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
N1E1 C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
N1E1 C3E1 H3E1 109.5 . . ?
N1E1 C3E1 H3E2 109.5 . . ?
H3E1 C3E1 H3E2 109.5 . . ?
N1E1 C3E1 H3E3 109.5 . . ?
H3E1 C3E1 H3E3 109.5 . . ?
H3E2 C3E1 H3E3 109.5 . . ?
C1E2 O1E2 Zn2 120.2(9) . . ?
C1E2 N1E2 C2E2 134.8(14) . . ?
C1E2 N1E2 C3E2 120.6(14) . . ?
C2E2 N1E2 C3E2 102.6(13) . . ?
N1E2 C1E2 O1E2 134.5(17) . . ?
N1E2 C1E2 H1E2 112.7 . . ?
O1E2 C1E2 H1E2 112.7 . . ?
N1E2 C2E2 H2E4 109.5 . . ?
N1E2 C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
N1E2 C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?
N1E2 C3E2 H3E4 109.5 . . ?
N1E2 C3E2 H3E5 109.5 . . ?
H3E4 C3E2 H3E5 109.5 . . ?
N1E2 C3E2 H3E6 109.5 . . ?
H3E4 C3E2 H3E6 109.5 . . ?
H3E5 C3E2 H3E6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1A C1A O2A -2.1(6) . . . . ?
Zn1 O1A C1A C3A 177.0(3) . . . . ?
Zn1 O3A C2A O4A 2.3(6) 4_454 . . . ?
Zn1 O3A C2A C5A -178.8(2) 4_454 . . . ?
Zn2 O4A C2A O3A -38.0(6) 3_445 . . . ?
Zn2 O4A C2A C5A 143.1(3) 3_445 . . . ?
O2A C1A C3A C8A 166.0(4) . . . . ?
O1A C1A C3A C8A -13.1(5) . . . . ?
O2A C1A C3A C4A -13.6(6) . . . . ?
O1A C1A C3A C4A 167.3(4) . . . . ?
C8A C3A C4A C5A 2.7(6) . . . . ?
C1A C3A C4A C5A -177.8(3) . . . . ?
C3A C4A C5A C6A -2.1(5) . . . . ?
C3A C4A C5A C2A 178.0(3) . . . . ?
O3A C2A C5A C4A 21.0(5) . . . . ?
O4A C2A C5A C4A -160.0(4) . . . . ?
O3A C2A C5A C6A -158.9(4) . . . . ?
O4A C2A C5A C6A 20.1(5) . . . . ?
C4A C5A C6A C7A -0.5(5) . . . . ?
C2A C5A C6A C7A 179.4(3) . . . . ?
C5A C6A C7A C8A 2.5(6) . . . . ?
C5A C6A C7A N1A -177.3(3) . . . . ?
C9A N1A C7A C8A 69.2(5) . . . . ?
C13A N1A C7A C8A -108.7(4) . . . . ?
C9A N1A C7A C6A -111.0(4) . . . . ?
C13A N1A C7A C6A 71.2(5) . . . . ?
C6A C7A C8A C3A -2.0(6) . . . . ?
N1A C7A C8A C3A 177.9(3) . . . . ?
C4A C3A C8A C7A -0.6(6) . . . . ?
C1A C3A C8A C7A 179.8(4) . . . . ?
C13A N1A C9A O5A -178.7(5) . . . . ?
C7A N1A C9A O5A 3.7(6) . . . . ?
C13A N1A C9A C10A 2.2(6) . . . . ?
C7A N1A C9A C10A -175.4(3) . . . . ?
O5A C9A C10A C14A 1.2(7) . . . . ?
N1A C9A C10A C14A -179.7(4) . . . . ?
O5A C9A C10A C11A -176.6(5) . . . . ?
N1A C9A C10A C11A 2.5(6) . . . . ?
C14A C10A C11A C12A 177.2(5) . . . . ?
C9A C10A C11A C12A -5.1(7) . . . . ?
C14A C10A C11A C17A -0.8(7) . . . . ?
C9A C10A C11A C17A 176.9(4) . . . . ?
C10A C11A C12A C20A -178.1(6) . . . . ?
C17A C11A C12A C20A -0.1(9) . . . . ?
C10A C11A C12A C13A 3.1(8) . . . . ?
C17A C11A C12A C13A -178.9(5) . . . . ?
C9A N1A C13A O6A 177.9(5) . . . . ?
C7A N1A C13A O6A -4.5(7) . . . . ?
C9A N1A C13A C12A -4.1(7) . . . . ?
C7A N1A C13A C12A 173.5(4) . . . . ?
C20A C12A C13A O6A 0.4(9) . . . . ?
C11A C12A C13A O6A 179.3(6) . . . . ?
C20A C12A C13A N1A -177.5(6) . . . . ?
C11A C12A C13A N1A 1.3(7) . . . . ?
C11A C10A C14A C15A 1.4(7) . . . . ?
C9A C10A C14A C15A -176.4(4) . . . . ?
C10A C14A C15A C16A -0.7(8) . . . . ?
C14A C15A C16A C17A -0.5(8) . . . . ?
C15A C16A C17A C11A 1.0(8) . . . . ?
C15A C16A C17A C18A -179.9(6) . . . . ?
C12A C11A C17A C16A -178.4(5) . . . . ?
C10A C11A C17A C16A -0.3(7) . . . . ?
C12A C11A C17A C18A 2.5(8) . . . . ?
C10A C11A C17A C18A -179.4(6) . . . . ?
C16A C17A C18A C19A 177.0(8) . . . . ?
C11A C17A C18A C19A -4.0(12) . . . . ?
C17A C18A C19A C20A 3.1(16) . . . . ?
C11A C12A C20A C19A -1.0(12) . . . . ?
C13A C12A C20A C19A 177.9(8) . . . . ?
C18A C19A C20A C12A -0.6(16) . . . . ?
Zn1 O1B C1B O2B -9.9(5) . . . . ?
Zn2 O1B C1B O2B 108.1(5) 2_565 . . . ?
Zn1 O1B C1B C3B 170.6(3) . . . . ?
Zn2 O1B C1B C3B -71.3(4) 2_565 . . . ?
Zn2 O3B C2B O4B -52.5(8) . . . . ?
Zn2 O3B C2B C5B 128.2(4) . . . . ?
Zn1 O4B C2B O3B 0.8(5) 2_564 . . . ?
Zn1 O4B C2B C5B -179.9(3) 2_564 . . . ?
O2B C1B C3B C4B -15.6(6) . . . . ?
O1B C1B C3B C4B 163.9(4) . . . . ?
O2B C1B C3B C8B 165.6(4) . . . . ?
O1B C1B C3B C8B -15.0(6) . . . . ?
C8B C3B C4B C5B 1.2(6) . . . . ?
C1B C3B C4B C5B -177.6(4) . . . . ?
C3B C4B C5B C6B -0.3(6) . . . . ?
C3B C4B C5B C2B 178.5(4) . . . . ?
O3B C2B C5B C4B -8.9(6) . . . . ?
O4B C2B C5B C4B 171.8(4) . . . . ?
O3B C2B C5B C6B 169.9(4) . . . . ?
O4B C2B C5B C6B -9.4(6) . . . . ?
C4B C5B C6B C7B -0.5(6) . . . . ?
C2B C5B C6B C7B -179.2(4) . . . . ?
C5B C6B C7B C8B 0.5(6) . . . . ?
C5B C6B C7B N1B -178.3(4) . . . . ?
C13B N1B C7B C6B 80.6(5) . . . . ?
C9B N1B C7B C6B -103.6(5) . . . . ?
C13B N1B C7B C8B -98.2(5) . . . . ?
C9B N1B C7B C8B 77.6(5) . . . . ?
C4B C3B C8B C7B -1.3(6) . . . . ?
C1B C3B C8B C7B 177.5(4) . . . . ?
C6B C7B C8B C3B 0.4(6) . . . . ?
N1B C7B C8B C3B 179.2(4) . . . . ?
C13B N1B C9B O5B -176.7(5) . . . . ?
C7B N1B C9B O5B 7.9(7) . . . . ?
C13B N1B C9B C10B 7.1(7) . . . . ?
C7B N1B C9B C10B -168.3(4) . . . . ?
O5B C9B C10B C14B 0.4(8) . . . . ?
N1B C9B C10B C14B 176.5(4) . . . . ?
O5B C9B C10B C11B -178.4(5) . . . . ?
N1B C9B C10B C11B -2.3(6) . . . . ?
C14B C10B C11B C12B -179.9(5) . . . . ?
C9B C10B C11B C12B -1.1(7) . . . . ?
C14B C10B C11B C17B -2.7(7) . . . . ?
C9B C10B C11B C17B 176.1(4) . . . . ?
C10B C11B C12B C20B 176.5(5) . . . . ?
C17B C11B C12B C20B -0.6(8) . . . . ?
C10B C11B C12B C13B 0.4(7) . . . . ?
C17B C11B C12B C13B -176.8(5) . . . . ?
C9B N1B C13B O6B 174.6(5) . . . . ?
C7B N1B C13B O6B -10.1(7) . . . . ?
C9B N1B C13B C12B -7.8(7) . . . . ?
C7B N1B C13B C12B 167.6(4) . . . . ?
C20B C12B C13B O6B 5.0(10) . . . . ?
C11B C12B C13B O6B -178.8(6) . . . . ?
C20B C12B C13B N1B -172.5(6) . . . . ?
C11B C12B C13B N1B 3.7(7) . . . . ?
C11B C10B C14B C15B 1.9(9) . . . . ?
C9B C10B C14B C15B -176.9(6) . . . . ?
C10B C14B C15B C16B -0.8(10) . . . . ?
C14B C15B C16B C17B 0.6(11) . . . . ?
C15B C16B C17B C18B 177.3(6) . . . . ?
C15B C16B C17B C11B -1.5(9) . . . . ?
C12B C11B C17B C16B 179.8(5) . . . . ?
C10B C11B C17B C16B 2.5(7) . . . . ?
C12B C11B C17B C18B 0.9(8) . . . . ?
C10B C11B C17B C18B -176.3(5) . . . . ?
C16B C17B C18B C19B -178.8(7) . . . . ?
C11B C17B C18B C19B 0.1(10) . . . . ?
C17B C18B C19B C20B -1.3(12) . . . . ?
C11B C12B C20B C19B -0.5(10) . . . . ?
C13B C12B C20B C19B 175.6(7) . . . . ?
C18B C19B C20B C12B 1.5(12) . . . . ?
Zn2 O1C C1C N1C 157.3(5) . . . . ?
C3C N1C C1C O1C 177.5(7) . . . . ?
C2C N1C C1C O1C -3.2(10) . . . . ?
Zn2 O1D1 C1D1 N1D1 -173.0(7) . . . . ?
C3D1 N1D1 C1D1 O1D1 -173.5(12) . . . . ?
C2D1 N1D1 C1D1 O1D1 -3.5(16) . . . . ?
C2D2 N1D2 C1D2 O1D2 -177(3) . . . . ?
C3D2 N1D2 C1D2 O1D2 -1(4) . . . . ?
Zn2 O1D2 C1D2 N1D2 157.3(18) . . . . ?
Zn2 O1E1 C1E1 N1E1 106.2(13) . . . . ?
C2E1 N1E1 C1E1 O1E1 -177.7(13) . . . . ?
C3E1 N1E1 C1E1 O1E1 1(2) . . . . ?
C2E2 N1E2 C1E2 O1E2 173.3(18) . . . . ?
C3E2 N1E2 C1E2 O1E2 12(3) . . . . ?
Zn2 O1E2 C1E2 N1E2 -123(2) . . . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.074













































