# Supplementary Information (SI) for CrystEngComm.
# 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_zndobdc(h2o)2
_database_code_depnum_ccdc_archive 'CCDC 2382749'
loop_
_audit_author_name
_audit_author_address
'Ivan Trussov'
;Skoltech
Kazakhstan
;
_audit_update_record             
;
2024-09-08 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H16 O16 Zn2)'
_chemical_formula_sum            'C8 H8 O8 Zn'
_chemical_formula_weight         297.51
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   15.451(3)
_cell_length_b                   5.2329(7)
_cell_length_c                   12.2017(16)
_cell_angle_alpha                90
_cell_angle_beta                 111.585(5)
_cell_angle_gamma                90
_cell_volume                     917.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    258
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.077
_cell_measurement_theta_min      2.836
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_unetI/netI     0.1897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                780
_reflns_number_total             1290
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.03057(17) 0.250000 0.0137(3) Uani 1 2 d S T P . .
O1 O 0.7251(3) 1.0712(7) 0.6655(3) 0.0152(9) Uani 1 1 d . . . . .
H1 H 0.756376 1.205806 0.673072 0.023 Uiso 1 1 calc GR . . . .
O2 O 0.5387(3) 0.3556(7) 0.4206(3) 0.0151(9) Uani 1 1 d . . . . .
O3 O 0.6225(3) 0.2096(7) 0.3214(3) 0.0142(9) Uani 1 1 d . . . . .
O4 O 0.5559(3) -0.2160(7) 0.1716(3) 0.0166(9) Uani 1 1 d . . . . .
H4A H 0.548687 -0.372811 0.192398 0.025 Uiso 1 1 d GR . . . .
H4B H 0.616528 -0.195102 0.198340 0.025 Uiso 1 1 d GR . . . .
C1 C 0.7393(4) 0.9172(10) 0.5832(5) 0.0142(13) Uani 1 1 d . . . . .
C2 C 0.6732(4) 0.7257(9) 0.5332(5) 0.0141(13) Uani 1 1 d . . . . .
H2 H 0.621029 0.709648 0.556239 0.017 Uiso 1 1 calc R . . . .
C3 C 0.6833(4) 0.5588(9) 0.4499(4) 0.0122(12) Uani 1 1 d . . . . .
C4 C 0.6099(4) 0.3643(10) 0.3964(5) 0.0114(11) Uani 1 1 d . . . . .


_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 O3 2.001(4) 2_655 ?
Zn1 O3 2.001(4) . ?
Zn1 O4 1.984(3) 2_655 ?
Zn1 O4 1.984(3) . ?
O1 C1 1.368(5) . ?
O2 C4 1.241(6) . ?
O3 C4 1.289(6) . ?
C1 C2 1.401(8) . ?
C1 C3 1.400(7) 7_666 ?
C2 C3 1.392(6) . ?
C3 C4 1.484(7) . ?

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
O3 Zn1 O3 124.2(2) . 2_655 ?
O4 Zn1 O3 90.26(15) 2_655 2_655 ?
O4 Zn1 O3 90.26(15) . . ?
O4 Zn1 O3 127.19(15) 2_655 . ?
O4 Zn1 O3 127.19(15) . 2_655 ?
O4 Zn1 O4 98.8(2) . 2_655 ?
C4 O3 Zn1 103.8(4) . . ?
O1 C1 C2 116.9(5) . . ?
O1 C1 C3 122.9(5) . 7_666 ?
C3 C1 C2 120.1(4) 7_666 . ?
C3 C2 C1 120.4(5) . . ?
C1 C3 C4 122.0(4) 7_666 . ?
C2 C3 C1 119.4(5) . 7_666 ?
C2 C3 C4 118.5(5) . . ?
O2 C4 O3 121.6(5) . . ?
O2 C4 C3 121.4(5) . . ?
O3 C4 C3 116.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s2_18h_exp15_res0p6_scanw0p5_red6
_database_code_depnum_ccdc_archive 'CCDC 2382750'
loop_
_audit_author_name
_audit_author_address
'Ivan Trussov'
;Skoltech
Kazakhstan
;
_audit_update_record             
;
2024-09-08 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H2 O6 Zn2, 1.5[H2O]'
_chemical_formula_sum            'C8 H5 O7.50 Zn2'
_chemical_formula_weight         351.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn2 C8 H2 O6 H2 O'
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   22.9353(4)
_cell_length_b                   22.9353(4)
_cell_length_c                   15.9392(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7261.2(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    19917
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      27.9030
_cell_measurement_theta_min      1.7640
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish white'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3114
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-32 18 0 0.0089
32 -18 -1 0.0068
11 -4 -21 0.0495
6 -5 22 0.0691
-11 4 21 0.0669
18 -9 -19 0.0436
29 -27 0 0.0021
0 28 0 0.0085
-16 -17 -2 0.0048
-28 -1 0 0.0042

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-32.2626 18.0084 0.2100 -0.0473 0.8486 -0.5269
32.2433 -17.9468 -0.8692 0.0461 -0.8328 0.5516
10.7768 -4.3857 -21.1656 -0.0213 0.2064 0.9782
5.8993 -4.9979 22.0319 0.0475 -0.6676 -0.7430
-10.7273 4.3571 21.1777 0.0214 -0.2080 -0.9779
18.0413 -9.2678 -18.6403 0.0163 -0.0451 0.9989
28.5493 -27.4260 0.3065 0.4514 -0.7741 0.4439
0.4636 27.7680 0.3313 -1.0000 0.0086 0.0037
-15.6175 -16.6340 -1.5643 0.8836 0.4235 -0.1998
-27.5478 -0.8868 0.0599 0.5402 0.7108 -0.4505

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            169979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  20.00   0.50   15.00    --    0.00 -24.00-140.53  142
  2  ω    -51.00  20.00   0.50   15.00    --    0.00 -24.00-140.53  142
  3  ω    -47.00  22.00   0.50   15.00    --    4.00 -25.00 -75.88  138
  4  ω    -47.00  22.00   0.50   15.00    --    4.00 -25.00 179.76  138
  5  ω    -47.00  22.00   0.50   15.00    --    4.00 -25.00-121.51  138
  6  ω    -46.00  19.00   0.50   15.00    --    5.35 -26.00 109.19  130
  7  ω    -46.00  28.00   0.50   15.00    --    5.35 -23.00 143.06  148
  8  ω    -46.00  31.00   0.50   15.00    --    5.35 -22.00-169.10  154
  9  ω    -46.00  28.00   0.50   15.00    --    5.35 -23.00 143.06  148
 10  ω    -46.00  23.00   0.50   15.00    --    5.35 -25.00-168.51  138
 11  ω    -46.00  28.00   0.50   15.00    --    5.35 -23.00  11.45  148
 12  ω    -46.00  23.00   0.50   15.00    --    5.35 -25.00  -4.10  138
 13  ω    -46.00  19.00   0.50   15.00    --    5.35 -26.00 109.19  130
 14  ω    -40.00  28.00   0.50   15.00    --    5.35 -23.00 -51.47  136
 15  ω    -45.00  23.00   0.50   15.00    --    5.35 -25.00 -12.52  136
 16  ω     11.00  52.00   0.50   15.00    --    5.35  58.00  53.99   82
 17  ω    -15.00  31.00   0.50   15.00    --    5.35 -22.00  33.61   92
 18  ω     -5.00  28.00   0.50   15.00    --    5.35 -23.00 -42.07   66
 19  ω    -46.00 -17.00   0.50   15.00    --    5.35 -24.00  78.13   58
 20  ω     -7.00  25.00   0.50   15.00    --    5.35 -24.00  78.13   64
 21  ω    -41.00  -3.00   0.50   15.00    --    5.35 -23.00  11.45   76
 22  ω      3.00  28.00   0.50   15.00    --    5.35 -23.00 122.14   50
 23  ω    -45.00 -13.00   0.50   15.00    --    5.35 -24.00 -97.52   64
 24  ω     -7.00  25.00   0.50   15.00    --    5.35 -24.00 -97.52   64
 25  ω    -44.00  24.00   0.50   15.00    --    5.35 -24.00 119.77  136
 26  ω      8.00  43.00   0.50   15.00    --    5.35  71.00 167.86   70
 27  ω      3.00  42.00   0.50   15.00    --    5.35  83.00   7.91   78
 28  ω     10.00  48.00   0.50   15.00    --    5.35  69.00  70.09   76
 29  ω      7.00  45.00   0.50   15.00    --    5.35  74.00-112.84   76
 30  ω     10.00  47.00   0.50   15.00    --    5.35  67.00 -43.28   74
 31  ω    -34.00   0.00   0.50   15.00    --    5.35 -23.00 122.14   68
 32  ω     11.00  43.00   0.50   15.00    --    5.35  62.00 -73.04   64
 33  ω     13.00  53.00   0.50   15.00    --    5.35  51.00-132.78   80
 34  ω    -45.00 -12.00   0.50   15.00    --    5.35 -23.00 -51.47   66
 35  ω     15.00  55.00   0.50   15.00    --    5.35  42.00   6.21   80
 36  ω      9.00  48.00   0.50   15.00    --    5.35  68.00 112.87   78
 37  ω    -44.00 -18.00   0.50   15.00    --    5.35 -23.00 -42.07   52
 38  ω      4.00  30.00   0.50   15.00    --    5.35 -22.00 150.90   52
 39  ω     12.00  56.00   0.50   15.00    --    5.35  37.00 -62.93   88
 40  ω    -44.00 -18.00   0.50   15.00    --    5.35 -22.00 -66.83   52
 41  ω     -2.00  31.00   0.50   15.00    --    5.35 -22.00 -66.83   66
 42  ω    -16.00  23.00   0.50   15.00    --    5.35 -25.00  71.33   78
 43  ω      7.00  45.00   0.50   15.00    --    5.35  75.00 142.84   76
 44  ω      7.00  44.00   0.50   15.00    --    5.35  73.00-157.85   74
 45  ω    -16.00  19.00   0.50   15.00    --    5.35 -26.00  35.23   70
 46  ω    -45.00 -13.00   0.50   15.00    --    5.35 -22.00 150.90   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0184634000
_diffrn_orient_matrix_UB_12      -0.0356909000
_diffrn_orient_matrix_UB_13      -0.0009979000
_diffrn_orient_matrix_UB_21      -0.0258852000
_diffrn_orient_matrix_UB_22      0.0010193000
_diffrn_orient_matrix_UB_23      -0.0231409000
_diffrn_orient_matrix_UB_31      0.0162603000
_diffrn_orient_matrix_UB_32      0.0003161000
_diffrn_orient_matrix_UB_33      -0.0380048000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3064
_reflns_number_total             3296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.99a 64-bit (release 05-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.757
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1513P)²+17.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
# start Validation Reply Form
_vrf_PLAT971_s2_18h_exp15_res0p6_scanw0p5_red6 
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From Zn1             2.77 eA-3  
RESPONSE: We believe extra residual density originates from a random 
Zn disorder throughout the crystal lattice caused by the solvent's 
presence in the structure's pores. Despite our best efforts in data 
treatment and solvent processing, we could not eliminate this minor 
electron density.
;
# end Validation Reply Form

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Zn2B-O2 \\sim Zn2A-O2
 with sigma of 0.02
 Zn2B-O3 \\sim Zn2A-O3
 with sigma of 0.02
4. Restrained planarity
 C5, C6, C1, C2, C3, C4, C7, C8
 with sigma of 0.0001
5. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C8)
Uanis(O2) = Uanis(O1)
Uanis(O5) = Uanis(O3)
Uanis(C4) = Uanis(C1)
Uanis(C3) = Uanis(C6)
Uanis(Zn2A) = Uanis(Zn2B)
Uanis(O4) = Uanis(O6)
Uanis(C2) = Uanis(C5)
6. Others
 Sof(Zn2A)=1-FVAR(1)
 Sof(Zn2B)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.42127(6) 0.43367(6) 0.6273(2) 0.0255(4) Uani 1 1 d . . . . .
Zn2B Zn 0.3676(3) 0.12383(18) 0.3033(2) 0.0312(9) Uani 0.810(15) 1 d D . P A 1
O1 O 0.3643(5) 0.1750(4) 0.7220(6) 0.0352(15) Uani 1 1 d . . . . .
O2 O 0.3401(6) 0.1784(4) 0.3745(5) 0.0352(15) Uani 1 1 d D . . . .
O3 O 0.3168(6) 0.0475(4) 0.3792(6) 0.0446(18) Uani 1 1 d D . . . .
O6 O 0.4261(5) 0.3548(4) 0.5867(6) 0.0403(15) Uani 1 1 d . . . . .
O4 O 0.2575(5) 0.0015(4) 0.4934(6) 0.0403(15) Uani 1 1 d . . . . .
O5 O 0.3833(6) 0.3066(4) 0.7057(5) 0.0446(18) Uani 1 1 d . . . . .
C1 C 0.32499(4) 0.11736(10) 0.5052(3) 0.0250(16) Uani 1 1 d . . . . .
C2 C 0.33330(9) 0.1198(2) 0.5923(7) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.321563 0.079822 0.620252 0.054 Uiso 1 1 calc R U . . .
C7 C 0.29681(9) 0.0488(3) 0.4592(6) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.37444(9) 0.2363(2) 0.5917(6) 0.0250(16) Uani 1 1 d . . . . .
C8 C 0.40294(10) 0.3065(3) 0.6349(6) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.35745(10) 0.1770(2) 0.6383(6) 0.0300(18) Uani 1 1 d . . . . .
C6 C 0.34293(3) 0.18055(7) 0.45375(16) 0.0300(18) Uani 1 1 d . . . . .
C5 C 0.36751(3) 0.23695(8) 0.50803(19) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.380034 0.278332 0.483398 0.054 Uiso 1 1 calc R U . . .
Zn2A Zn 0.3402(11) 0.1099(7) 0.2960(7) 0.0312(9) Uani 0.190(15) 1 d D . 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 Zn2B 3.074(3) 8 ?
Zn1 O1 1.923(8) 11_554 ?
Zn1 O2 1.956(8) 8 ?
Zn1 O6 1.976(8) . ?
Zn1 O4 1.909(8) 16_554 ?
Zn1 Zn2A 3.046(10) 8 ?
Zn2B O1 2.013(8) 6_554 ?
Zn2B O2 2.011(9) . ?
Zn2B O3 1.961(9) . ?
Zn2B O5 2.027(8) 6_554 ?
O1 C3 1.347(13) . ?
O1 Zn2A 2.000(14) 6 ?
O2 C6 1.265(9) . ?
O2 Zn2A 2.010(13) . ?
O3 C7 1.360(12) . ?
O3 Zn2A 1.825(13) . ?
O6 C8 1.229(12) . ?
O4 C7 1.145(11) . ?
O5 C8 1.216(13) . ?
O5 Zn2A 2.094(15) 6 ?
C1 C2 1.399(12) . ?
C1 C7 1.553(6) . ?
C1 C6 1.531(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(8) . ?
C4 C8 1.562(7) . ?
C4 C3 1.423(10) . ?
C4 C5 1.344(10) . ?
C6 C5 1.418(3) . ?
C5 H5 0.9300 . ?

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 Zn2B 39.7(3) 11_554 8 ?
O1 Zn1 O2 79.4(4) 11_554 8 ?
O1 Zn1 O6 107.6(4) 11_554 . ?
O1 Zn1 Zn2A 40.0(3) 11_554 8 ?
O2 Zn1 Zn2B 39.9(3) 8 8 ?
O2 Zn1 O6 119.3(4) 8 . ?
O2 Zn1 Zn2A 40.5(3) 8 8 ?
O6 Zn1 Zn2B 124.1(3) . 8 ?
O6 Zn1 Zn2A 113.8(5) . 8 ?
O4 Zn1 Zn2B 124.6(3) 16_554 8 ?
O4 Zn1 O1 124.6(4) 16_554 11_554 ?
O4 Zn1 O2 111.9(4) 16_554 8 ?
O4 Zn1 O6 111.4(4) 16_554 . ?
O4 Zn1 Zn2A 134.8(5) 16_554 8 ?
O1 Zn2B Zn1 37.6(2) 6_554 15_554 ?
O1 Zn2B O5 89.2(3) 6_554 6_554 ?
O2 Zn2B Zn1 38.6(2) . 15_554 ?
O2 Zn2B O1 76.0(3) . 6_554 ?
O2 Zn2B O5 163.7(4) . 6_554 ?
O3 Zn2B Zn1 123.1(3) . 15_554 ?
O3 Zn2B O1 146.6(6) . 6_554 ?
O3 Zn2B O2 88.7(4) . . ?
O3 Zn2B O5 100.5(4) . 6_554 ?
O5 Zn2B Zn1 126.8(2) 6_554 15_554 ?
Zn1 O1 Zn2B 102.7(4) 17_544 6 ?
Zn1 O1 Zn2A 101.8(5) 17_544 6 ?
C3 O1 Zn1 130.0(5) . 17_544 ?
C3 O1 Zn2B 124.8(5) . 6 ?
C3 O1 Zn2A 119.3(6) . 6 ?
Zn1 O2 Zn2B 101.6(4) 15_554 . ?
Zn1 O2 Zn2A 100.4(5) 15_554 . ?
C6 O2 Zn1 130.1(5) . 15_554 ?
C6 O2 Zn2B 124.1(5) . . ?
C6 O2 Zn2A 129.2(6) . . ?
C7 O3 Zn2B 128.0(6) . . ?
C7 O3 Zn2A 129.4(7) . . ?
C8 O6 Zn1 115.1(7) . . ?
C7 O4 Zn1 123.8(7) . 10_554 ?
Zn2B O5 Zn2A 15.4(4) 6 6 ?
C8 O5 Zn2B 130.2(6) . 6 ?
C8 O5 Zn2A 131.1(7) . 6 ?
C2 C1 C7 119.2(5) . . ?
C2 C1 C6 121.8(3) . . ?
C6 C1 C7 119.0(5) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.9(7) . . ?
C3 C2 H2 118.1 . . ?
O3 C7 C1 119.3(6) . . ?
O4 C7 O3 122.8(7) . . ?
O4 C7 C1 117.8(8) . . ?
C3 C4 C8 122.0(8) . . ?
C5 C4 C8 114.6(6) . . ?
C5 C4 C3 123.4(5) . . ?
O6 C8 C4 115.1(8) . . ?
O5 C8 O6 124.8(7) . . ?
O5 C8 C4 116.5(7) . . ?
O1 C3 C2 120.1(7) . . ?
O1 C3 C4 124.6(6) . . ?
C2 C3 C4 115.3(9) . . ?
O2 C6 C1 120.9(4) . . ?
O2 C6 C5 129.3(4) . . ?
C5 C6 C1 109.5(3) . . ?
C4 C5 C6 126.2(3) . . ?
C4 C5 H5 116.9 . . ?
C6 C5 H5 116.9 . . ?
O1 Zn2A Zn1 38.2(3) 6_554 15_554 ?
O1 Zn2A O2 76.3(5) 6_554 . ?
O1 Zn2A O5 87.7(6) 6_554 6_554 ?
O2 Zn2A Zn1 39.2(3) . 15_554 ?
O2 Zn2A O5 153.9(12) . 6_554 ?
O3 Zn2A Zn1 130.9(5) . 15_554 ?
O3 Zn2A O1 168.9(7) . 6_554 ?
O3 Zn2A O2 92.6(6) . . ?
O3 Zn2A O5 102.8(6) . 6_554 ?
O5 Zn2A Zn1 125.3(6) 6_554 15_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C3 C2 1.0(11) 17_544 . . . ?
Zn1 O1 C3 C4 -178.6(5) 17_544 . . . ?
Zn1 O2 C6 C1 169.1(6) 15_554 . . . ?
Zn1 O2 C6 C5 -17.7(13) 15_554 . . . ?
Zn1 O6 C8 O5 -6.2(12) . . . . ?
Zn1 O6 C8 C4 151.7(4) . . . . ?
Zn1 O4 C7 O3 19.2(13) 10_554 . . . ?
Zn1 O4 C7 C1 -164.4(5) 10_554 . . . ?
Zn2B O1 C3 C2 -157.7(5) 6 . . . ?
Zn2B O1 C3 C4 22.8(10) 6 . . . ?
Zn2B O2 C6 C1 -38.4(10) . . . . ?
Zn2B O2 C6 C5 134.8(5) . . . . ?
Zn2B O3 C7 O4 165.6(9) . . . . ?
Zn2B O3 C7 C1 -10.8(12) . . . . ?
Zn2B O5 C8 O6 -161.5(9) 6 . . . ?
Zn2B O5 C8 C4 40.9(13) 6 . . . ?
O2 C6 C5 C4 -173.8(7) . . . . ?
C1 C2 C3 O1 -179.6(5) . . . . ?
C1 C2 C3 C4 0.000(11) . . . . ?
C1 C6 C5 C4 0.000(4) . . . . ?
C2 C1 C7 O3 -148.9(7) . . . . ?
C2 C1 C7 O4 34.5(7) . . . . ?
C2 C1 C6 O2 174.4(6) . . . . ?
C2 C1 C6 C5 0.000(4) . . . . ?
C7 O3 Zn2A Zn1 0(2) . . . 15_554 ?
C7 O3 Zn2A O1 7(8) . . . 6_554 ?
C7 O3 Zn2A O2 9.3(16) . . . . ?
C7 O3 Zn2A O5 168.1(10) . . . 6_554 ?
C7 C1 C2 C3 180.000(7) . . . . ?
C7 C1 C6 O2 -5.6(6) . . . . ?
C7 C1 C6 C5 180.000(3) . . . . ?
C8 C4 C3 O1 -0.4(6) . . . . ?
C8 C4 C3 C2 180.000(7) . . . . ?
C8 C4 C5 C6 180.000(4) . . . . ?
C3 C4 C8 O6 168.1(6) . . . . ?
C3 C4 C8 O5 -32.1(7) . . . . ?
C3 C4 C5 C6 0.000(9) . . . . ?
C6 C1 C2 C3 0.000(9) . . . . ?
C6 C1 C7 O3 31.1(7) . . . . ?
C6 C1 C7 O4 -145.5(7) . . . . ?
C5 C4 C8 O6 -11.9(6) . . . . ?
C5 C4 C8 O5 147.9(7) . . . . ?
C5 C4 C3 O1 179.6(6) . . . . ?
C5 C4 C3 C2 0.000(11) . . . . ?
Zn2A O1 C3 C2 -140.0(8) 6 . . . ?
Zn2A O1 C3 C4 40.5(11) 6 . . . ?
Zn2A O2 C6 C1 -19.5(14) . . . . ?
Zn2A O2 C6 C5 153.7(9) . . . . ?
Zn2A O3 C7 O4 144.6(13) . . . . ?
Zn2A O3 C7 C1 -31.8(15) . . . . ?
Zn2A O5 C8 O6 178.1(11) 6 . . . ?
Zn2A O5 C8 C4 20.6(16) 6 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.036 1329.0 91.7 '9 H2O'
2 0.333 0.667 -0.560 1329.0 91.7 '9 H2O'
3 0.667 0.333 -0.893 1329.0 91.7 '9 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.872
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(4)
2 0.50(4)

