# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2122561'
loop_
_audit_author_name
_audit_author_address
'yan yang tian '
;Xian Polytechnic University
China
;
_audit_update_record             
;
2022-01-16 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H22 Cu3 O22, 4[C3H7NO], 4[C2N1H8], 3[H2O]'
_chemical_formula_sum            'C66 H88 Cu3 N8 O29'
_chemical_formula_weight         1648.06
_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'
Cu Cu 0.3201 1.2651 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   30.462(4)
_cell_length_b                   28.777(4)
_cell_length_c                   12.1091(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10615(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.091
_cell_measurement_theta_min      2.262
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0780 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3436
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24453
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.337
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_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                3222
_reflns_number_total             4858
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      0.945
_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1234
_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,H) groups
2.a Riding coordinates:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C9(H9), C11(H11)
;
_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
Cu1 Cu 0.250000 -0.250000 0.750000 0.02913(19) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.02330(2) 0.59441(4) 0.03428(17) Uani 1 2 d S T P . .
O1 O 0.28950(7) -0.20286(6) 0.69233(17) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.31910(9) -0.19496(9) 0.8577(2) 0.0722(8) Uani 1 1 d . . . . .
O3 O 0.45471(7) -0.02146(7) 0.6408(2) 0.0523(6) Uani 1 1 d . . . . .
O4 O 0.45492(7) -0.06096(7) 0.4798(2) 0.0499(6) Uani 1 1 d . . . . .
O5 O 0.500000 0.06221(15) 0.7460(3) 0.1051(15) Uani 1 2 d S T P . .
H5A H 0.500000 0.050435 0.810340 0.158 Uiso 1 2 d R U P . .
H5B H 0.500000 0.091655 0.750820 0.158 Uiso 1 2 d R U P . .
O6 O 0.34709(19) -0.21289(15) 0.2084(3) 0.174(2) Uani 1 1 d . . . . .
C1 C 0.41017(10) -0.08862(10) 0.6246(3) 0.0423(8) Uani 1 1 d . . . . .
C2 C 0.38946(12) -0.08062(11) 0.7254(3) 0.0582(10) Uani 1 1 d . . . . .
H2 H 0.394760 -0.053249 0.763970 0.070 Uiso 1 1 calc R U . . .
C3 C 0.36116(12) -0.11331(11) 0.7676(3) 0.0587(10) Uani 1 1 d . . . . .
H3 H 0.347992 -0.108144 0.835748 0.070 Uiso 1 1 calc R U . . .
C4 C 0.35181(10) -0.15423(10) 0.7097(3) 0.0391(7) Uani 1 1 d . . . . .
C5 C 0.37335(9) -0.16282(9) 0.6104(2) 0.0358(7) Uani 1 1 d . . . . .
C6 C 0.40208(10) -0.12878(10) 0.5691(3) 0.0398(7) Uani 1 1 d . . . . .
H6 H 0.415967 -0.133881 0.501793 0.048 Uiso 1 1 calc R U . . .
C7 C 0.44293(9) -0.05385(11) 0.5774(3) 0.0434(8) Uani 1 1 d . . . . .
C8 C 0.31761(11) -0.18665(10) 0.7581(3) 0.0417(8) Uani 1 1 d . . . . .
C9 C 0.37240(12) -0.250000 0.6053(3) 0.0322(9) Uani 1 2 d S T P . .
H9 H 0.376660 -0.249999 0.681391 0.039 Uiso 1 2 calc R U P . .
C10 C 0.36930(9) -0.20797(10) 0.5499(2) 0.0349(7) Uani 1 1 d . . . . .
C11 C 0.36372(10) -0.20812(12) 0.4355(3) 0.0455(8) Uani 1 1 d . . . . .
H11 H 0.361481 -0.180148 0.397401 0.055 Uiso 1 1 calc R U . . .
C12 C 0.36148(17) -0.250000 0.3781(4) 0.0533(13) Uani 1 2 d S T P . .
C13 C 0.3521(3) -0.250000 0.2523(5) 0.087(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9432(18) 13_546 ?
Cu1 O1 1.9432(18) 8_546 ?
Cu1 O1 1.9432(18) 12 ?
Cu1 O1 1.9432(18) . ?
Cu2 Cu2 2.6509(11) 9_656 ?
Cu2 O3 1.969(2) 11_655 ?
Cu2 O3 1.969(2) . ?
Cu2 O4 1.966(2) 3_556 ?
Cu2 O4 1.966(2) 9_656 ?
Cu2 O5 2.150(4) . ?
O1 C8 1.259(4) . ?
O2 C8 1.231(4) . ?
O3 C7 1.260(4) . ?
O4 C7 1.254(4) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8495 . ?
O6 C13 1.203(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.359(4) . ?
C1 C7 1.525(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(4) . ?
C4 C5 1.392(4) . ?
C4 C8 1.516(4) . ?
C5 C6 1.406(4) . ?
C5 C10 1.497(4) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C9 C10 1.387(3) 12 ?
C10 C11 1.396(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
C12 C13 1.549(8) . ?

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 Cu1 O1 91.44(11) 13_546 12 ?
O1 Cu1 O1 88.56(11) 13_546 8_546 ?
O1 Cu1 O1 180.0 13_546 . ?
O1 Cu1 O1 88.56(11) 12 . ?
O1 Cu1 O1 180.00(9) 12 8_546 ?
O1 Cu1 O1 91.44(11) 8_546 . ?
O3 Cu2 Cu2 85.13(7) 11_655 9_656 ?
O3 Cu2 Cu2 85.13(7) . 9_656 ?
O3 Cu2 O3 88.93(13) 11_655 . ?
O3 Cu2 O5 95.57(11) . . ?
O3 Cu2 O5 95.57(11) 11_655 . ?
O4 Cu2 Cu2 83.39(7) 3_556 9_656 ?
O4 Cu2 Cu2 83.39(7) 9_656 9_656 ?
O4 Cu2 O3 90.10(9) 9_656 11_655 ?
O4 Cu2 O3 168.52(10) 9_656 . ?
O4 Cu2 O3 90.09(9) 3_556 . ?
O4 Cu2 O3 168.52(10) 3_556 11_655 ?
O4 Cu2 O4 88.59(13) 9_656 3_556 ?
O4 Cu2 O5 95.91(11) 9_656 . ?
O4 Cu2 O5 95.91(11) 3_556 . ?
O5 Cu2 Cu2 179.01(12) . 9_656 ?
C8 O1 Cu1 116.90(19) . . ?
C7 O3 Cu2 120.6(2) . . ?
C7 O4 Cu2 123.0(2) . 9_656 ?
Cu2 O5 H5A 125.1 . . ?
Cu2 O5 H5B 125.4 . . ?
H5A O5 H5B 109.5 . . ?
C2 C1 C7 121.1(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 119.4(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C8 117.7(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C8 123.3(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C10 122.6(2) . . ?
C6 C5 C10 118.8(3) . . ?
C1 C6 C5 121.9(3) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O3 C7 C1 116.3(3) . . ?
O4 C7 O3 127.8(3) . . ?
O4 C7 C1 115.9(3) . . ?
O1 C8 C4 116.8(3) . . ?
O2 C8 O1 125.0(3) . . ?
O2 C8 C4 118.2(3) . . ?
C10 C9 H9 119.3 12 . ?
C10 C9 H9 119.3 . . ?
C10 C9 C10 121.4(4) 12 . ?
C9 C10 C5 120.9(3) . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 C5 119.9(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C11 119.8(4) 12 . ?
C11 C12 C13 120.0(2) 12 . ?
C11 C12 C13 120.0(2) . . ?
O6 C13 O6 125.2(7) 12 . ?
O6 C13 C12 117.3(3) . . ?
O6 C13 C12 117.3(3) 12 . ?

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
Cu1 O1 C8 O2 -7.5(4) . . . . ?
Cu1 O1 C8 C4 172.90(19) . . . . ?
Cu2 O3 C7 O4 -4.4(4) . . . . ?
Cu2 O3 C7 C1 175.62(18) . . . . ?
Cu2 O4 C7 O3 4.5(4) 9_656 . . . ?
Cu2 O4 C7 C1 -175.53(18) 9_656 . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
C2 C1 C7 O3 9.8(4) . . . . ?
C2 C1 C7 O4 -170.2(3) . . . . ?
C2 C3 C4 C5 3.3(5) . . . . ?
C2 C3 C4 C8 -175.4(3) . . . . ?
C3 C4 C5 C6 -3.3(4) . . . . ?
C3 C4 C5 C10 172.8(3) . . . . ?
C3 C4 C8 O1 134.8(3) . . . . ?
C3 C4 C8 O2 -44.8(4) . . . . ?
C4 C5 C6 C1 1.8(4) . . . . ?
C4 C5 C10 C9 -45.3(4) . . . . ?
C4 C5 C10 C11 136.7(3) . . . . ?
C5 C4 C8 O1 -43.8(4) . . . . ?
C5 C4 C8 O2 136.6(3) . . . . ?
C5 C10 C11 C12 177.7(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C6 C1 C7 O3 -168.2(3) . . . . ?
C6 C1 C7 O4 11.9(4) . . . . ?
C6 C5 C10 C9 130.7(3) . . . . ?
C6 C5 C10 C11 -47.2(4) . . . . ?
C7 C1 C2 C3 -177.9(3) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C8 C4 C5 C6 175.3(3) . . . . ?
C8 C4 C5 C10 -8.6(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C5 C6 C1 -174.4(3) . . . . ?
C10 C9 C10 C5 -179.1(2) 12 . . . ?
C10 C9 C10 C11 -1.2(6) 12 . . . ?
C10 C11 C12 C11 1.6(7) . . . 12 ?
C10 C11 C12 C13 175.8(4) . . . . ?
C11 C12 C13 O6 -174.4(6) . . . 12 ?
C11 C12 C13 O6 174.4(6) 12 . . . ?
C11 C12 C13 O6 -0.3(9) 12 . . 12 ?
C11 C12 C13 O6 0.3(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 2357 electrons were 
found in a volume of 7310Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO], 4[C2N1H8], 3[H2O] per Asymmetric Unit 
which account for 1192 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.023 0.486 7310 2357 '16 DMF,16 C2N1H8,12 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_1_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2122560'
loop_
_audit_author_name
_audit_author_address
'yan yang tian '
;Xian Polytechnic University
China
;
_audit_update_record             
;
2022-01-16 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H20 O22 Zn5, 2(C2 H8 N), 3[C3H7NO], 4[H2O]'
_chemical_formula_sum            'C59 H65 N5 O29 Zn5'
_chemical_formula_weight         1635.01
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.153(2)
_cell_length_b                   12.643(3)
_cell_length_c                   12.690(3)
_cell_angle_alpha                84.243(3)
_cell_angle_beta                 85.337(3)
_cell_angle_gamma                78.012(3)
_cell_volume                     1894.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5468
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.8217
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0576 before and 0.0398 after correction. The Ratio of minimum to maximum transmission is 0.8568. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8710
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7272
_reflns_number_total             8710
_reflns_special_details          
;
 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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.094
_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)+(0.1157P)²+2.5149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.867(2)
 0.133(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 H3-O3
 0.82 with sigma of 0.02
 C25-N1 = N1-C24
 1.4 with sigma of 0.02
 C25-C24
 2.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N1, C24, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O3(H3), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15), C16(H16),
 C23(H23)
;
_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 0.000000 0.500000 0.500000 0.01769(16) Uani 1 2 d S . P . .
Zn2 Zn 0.21950(4) 0.30194(3) 0.51204(4) 0.02067(14) Uani 1 1 d . . . . .
Zn3 Zn 0.21557(4) 0.49422(4) 0.31711(3) 0.01917(14) Uani 1 1 d . . . . .
O1 O 0.2025(3) 1.1577(2) 0.4932(3) 0.0294(7) Uani 1 1 d . . . . .
O2 O 0.0874(3) 1.2101(3) 0.3606(3) 0.0356(8) Uani 1 1 d . . . . .
O3 O 0.1262(2) 0.4060(2) 0.4122(2) 0.0182(5) Uani 1 1 d D . . . .
H3 H 0.089728 0.362141 0.387823 0.027 Uiso 1 1 d DR U . . .
O4 O 0.2121(3) 0.3437(3) 0.6572(3) 0.0328(7) Uani 1 1 d . . . . .
O5 O 0.2805(6) 0.6001(5) 1.1162(4) 0.090(2) Uani 1 1 d . . . . .
O6 O 0.0268(3) 0.6549(2) 0.4245(3) 0.0265(6) Uani 1 1 d . . . . .
O7 O 0.2092(3) 0.6332(3) 0.3719(3) 0.0325(7) Uani 1 1 d . . . . .
O8 O 0.1100(3) 0.5079(3) 0.6125(3) 0.0310(7) Uani 1 1 d . . . . .
O9 O 0.1757(3) 0.4835(3) 1.1748(2) 0.0426(9) Uani 1 1 d . . . . .
O10 O 0.6188(3) 0.6986(3) 0.5296(3) 0.0361(8) Uani 1 1 d . . . . .
O11 O 0.6266(3) 0.5771(3) 0.6711(3) 0.0393(8) Uani 1 1 d . . . . .
C1 C 0.1392(4) 1.1402(3) 0.4231(3) 0.0248(8) Uani 1 1 d . . . . .
C2 C 0.1315(4) 1.0232(3) 0.4208(3) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.0544(4) 0.9942(3) 0.3587(4) 0.0272(9) Uani 1 1 d . . . . .
H3A H 0.008658 1.047005 0.316503 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2642(3) 0.7526(3) 0.5562(3) 0.0179(7) Uani 1 1 d . . . . .
C5 C 0.2141(3) 0.6921(3) 0.6380(3) 0.0210(8) Uani 1 1 d . . . . .
H5 H 0.136096 0.699815 0.644102 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2796(4) 0.6201(3) 0.7106(3) 0.0220(8) Uani 1 1 d . . . . .
C7 C 0.3964(4) 0.6096(3) 0.7010(3) 0.0246(8) Uani 1 1 d . . . . .
H7 H 0.440371 0.564095 0.750512 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3821(3) 0.7401(3) 0.5463(3) 0.0197(7) Uani 1 1 d . . . . .
H8 H 0.416009 0.780409 0.492647 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1941(3) 0.8337(3) 0.4836(3) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.1996(3) 0.9425(3) 0.4833(3) 0.0224(8) Uani 1 1 d . . . . .
H10 H 0.249773 0.961988 0.525727 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1169(3) 0.8058(3) 0.4203(3) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.0465(4) 0.8866(4) 0.3604(4) 0.0279(9) Uani 1 1 d . . . . .
H12 H -0.006588 0.867778 0.320840 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2292(4) 0.5554(3) 0.7995(3) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.1768(4) 0.4703(4) 0.7853(3) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.2429(4) 0.5762(4) 0.9042(3) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.279894 0.631005 0.915763 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1341(5) 0.4109(5) 0.8714(4) 0.0403(12) Uani 1 1 d . . . . .
H16 H 0.097510 0.355452 0.860913 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1149(3) 0.6884(3) 0.4065(3) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.1651(4) 0.4388(3) 0.6755(3) 0.0223(8) Uani 1 1 d . . . . .
C19 C 0.4486(4) 0.6669(3) 0.6174(3) 0.0251(8) Uani 1 1 d . . . . .
C20 C 0.5742(4) 0.6471(3) 0.6048(4) 0.0264(9) Uani 1 1 d . . . . .
C21 C 0.2194(5) 0.5381(5) 1.1012(4) 0.0402(12) Uani 1 1 d . . . . .
C22 C 0.2016(4) 0.5156(4) 0.9908(3) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.1472(5) 0.4357(5) 0.9747(4) 0.0430(13) Uani 1 1 d . . . . .
H23 H 0.118120 0.396846 1.032728 0.052 Uiso 1 1 calc R U . . .
N1 N 0.4182(10) 0.7300(9) 1.1703(10) 0.138(4) Uani 1 1 d D U . . .
H1A H 0.379449 0.686830 1.144648 0.165 Uiso 1 1 calc R U . . .
H1B H 0.468538 0.747792 1.120351 0.165 Uiso 1 1 calc R U . . .
C24 C 0.4712(14) 0.6797(12) 1.2647(13) 0.164(6) Uani 1 1 d D U . . .
H24A H 0.524502 0.615540 1.247254 0.245 Uiso 1 1 d R U . . .
H24B H 0.414372 0.660140 1.315614 0.245 Uiso 1 1 d R U . . .
H24C H 0.509372 0.728080 1.294284 0.245 Uiso 1 1 d R U . . .
C25 C 0.3398(18) 0.8311(15) 1.2107(19) 0.245(10) Uani 1 1 d D U . . .
H25A H 0.272500 0.839908 1.173347 0.368 Uiso 1 1 d R U . . .
H25B H 0.374770 0.892358 1.191647 0.368 Uiso 1 1 d R U . . .
H25C H 0.321070 0.825928 1.285777 0.368 Uiso 1 1 d 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 O3 2.059(3) 2_566 ?
Zn1 O3 2.059(3) . ?
Zn1 O6 2.167(3) . ?
Zn1 O6 2.167(3) 2_566 ?
Zn1 O8 2.057(3) 2_566 ?
Zn1 O8 2.057(3) . ?
Zn2 O1 1.918(3) 1_545 ?
Zn2 O3 1.975(3) . ?
Zn2 O4 1.956(3) . ?
Zn2 O10 1.992(3) 2_666 ?
Zn3 O3 1.975(3) . ?
Zn3 O7 1.938(3) . ?
Zn3 O9 1.932(3) 1_554 ?
Zn3 O11 1.953(3) 2_666 ?
O1 C1 1.286(5) . ?
O2 C1 1.231(5) . ?
O3 H3 0.8711 . ?
O4 C18 1.254(5) . ?
O5 C21 1.223(7) . ?
O6 C17 1.228(5) . ?
O7 C17 1.281(5) . ?
O8 C18 1.247(5) . ?
O9 C21 1.255(6) . ?
O10 C20 1.252(5) . ?
O11 C20 1.266(5) . ?
C1 C2 1.504(5) . ?
C2 C3 1.398(6) . ?
C2 C10 1.396(6) . ?
C3 H3A 0.9300 . ?
C3 C12 1.381(6) . ?
C4 C5 1.402(5) . ?
C4 C8 1.405(5) . ?
C4 C9 1.484(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(5) . ?
C6 C7 1.395(6) . ?
C6 C13 1.493(5) . ?
C7 H7 0.9300 . ?
C7 C19 1.407(6) . ?
C8 H8 0.9300 . ?
C8 C19 1.401(6) . ?
C9 C10 1.391(5) . ?
C9 C11 1.403(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 C17 1.517(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(6) . ?
C13 C15 1.409(6) . ?
C14 C16 1.390(6) . ?
C14 C18 1.513(6) . ?
C15 H15 0.9300 . ?
C15 C22 1.396(6) . ?
C16 H16 0.9300 . ?
C16 C23 1.407(7) . ?
C19 C20 1.492(6) . ?
C21 C22 1.499(6) . ?
C22 C23 1.356(7) . ?
C23 H23 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C24 1.434(13) . ?
N1 C25 1.533(15) . ?
C24 H24A 0.9598 . ?
C24 H24B 0.9602 . ?
C24 H24C 0.9605 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?

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 180.0 2_566 . ?
O3 Zn1 O6 83.94(11) 2_566 . ?
O3 Zn1 O6 83.95(11) . 2_566 ?
O3 Zn1 O6 96.05(11) . . ?
O3 Zn1 O6 96.05(11) 2_566 2_566 ?
O6 Zn1 O6 180.0 2_566 . ?
O8 Zn1 O3 91.09(13) . . ?
O8 Zn1 O3 88.91(13) 2_566 . ?
O8 Zn1 O3 91.09(13) 2_566 2_566 ?
O8 Zn1 O3 88.91(13) . 2_566 ?
O8 Zn1 O6 90.24(12) 2_566 . ?
O8 Zn1 O6 90.24(12) . 2_566 ?
O8 Zn1 O6 89.76(12) . . ?
O8 Zn1 O6 89.76(12) 2_566 2_566 ?
O8 Zn1 O8 180.0(2) . 2_566 ?
O1 Zn2 O3 109.21(12) 1_545 . ?
O1 Zn2 O4 117.83(14) 1_545 . ?
O1 Zn2 O10 104.30(15) 1_545 2_666 ?
O3 Zn2 O10 108.56(13) . 2_666 ?
O4 Zn2 O3 115.61(12) . . ?
O4 Zn2 O10 99.88(15) . 2_666 ?
O7 Zn3 O3 110.65(13) . . ?
O7 Zn3 O11 102.86(16) . 2_666 ?
O9 Zn3 O3 106.16(14) 1_554 . ?
O9 Zn3 O7 121.82(16) 1_554 . ?
O9 Zn3 O11 108.01(17) 1_554 2_666 ?
O11 Zn3 O3 106.40(13) 2_666 . ?
C1 O1 Zn2 121.1(3) . 1_565 ?
Zn1 O3 H3 101.5 . . ?
Zn2 O3 Zn1 107.80(12) . . ?
Zn2 O3 H3 99.3 . . ?
Zn3 O3 Zn1 112.30(12) . . ?
Zn3 O3 Zn2 112.59(13) . . ?
Zn3 O3 H3 121.8 . . ?
C18 O4 Zn2 118.6(3) . . ?
C17 O6 Zn1 129.3(3) . . ?
C17 O7 Zn3 120.2(3) . . ?
C18 O8 Zn1 133.6(3) . . ?
C21 O9 Zn3 116.9(3) . 1_556 ?
C20 O10 Zn2 130.5(3) . 2_666 ?
C20 O11 Zn3 134.2(3) . 2_666 ?
O1 C1 C2 114.6(4) . . ?
O2 C1 O1 125.4(4) . . ?
O2 C1 C2 120.0(4) . . ?
C3 C2 C1 120.7(4) . . ?
C10 C2 C1 120.1(4) . . ?
C10 C2 C3 119.2(4) . . ?
C2 C3 H3A 120.2 . . ?
C12 C3 C2 119.7(4) . . ?
C12 C3 H3A 120.2 . . ?
C5 C4 C8 119.5(3) . . ?
C5 C4 C9 120.8(3) . . ?
C8 C4 C9 119.6(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C13 122.6(4) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 C13 118.4(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C19 120.8(4) . . ?
C19 C7 H7 119.6 . . ?
C4 C8 H8 120.0 . . ?
C19 C8 C4 119.9(3) . . ?
C19 C8 H8 120.0 . . ?
C10 C9 C4 118.8(3) . . ?
C10 C9 C11 118.6(4) . . ?
C11 C9 C4 122.4(3) . . ?
C2 C10 H10 119.2 . . ?
C9 C10 C2 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C9 C11 C17 121.7(3) . . ?
C12 C11 C9 119.9(4) . . ?
C12 C11 C17 118.1(3) . . ?
C3 C12 C11 121.0(4) . . ?
C3 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C6 123.8(4) . . ?
C14 C13 C15 118.0(4) . . ?
C15 C13 C6 118.1(4) . . ?
C13 C14 C18 121.0(4) . . ?
C16 C14 C13 121.2(4) . . ?
C16 C14 C18 117.7(4) . . ?
C13 C15 H15 119.6 . . ?
C22 C15 C13 120.8(4) . . ?
C22 C15 H15 119.6 . . ?
C14 C16 H16 120.5 . . ?
C14 C16 C23 119.1(4) . . ?
C23 C16 H16 120.5 . . ?
O6 C17 O7 125.6(4) . . ?
O6 C17 C11 120.1(4) . . ?
O7 C17 C11 114.2(3) . . ?
O4 C18 C14 115.8(4) . . ?
O8 C18 O4 126.2(4) . . ?
O8 C18 C14 118.0(4) . . ?
C7 C19 C20 119.3(4) . . ?
C8 C19 C7 119.6(4) . . ?
C8 C19 C20 121.0(4) . . ?
O10 C20 O11 125.5(4) . . ?
O10 C20 C19 118.3(4) . . ?
O11 C20 C19 116.2(4) . . ?
O5 C21 O9 123.3(5) . . ?
O5 C21 C22 120.6(5) . . ?
O9 C21 C22 115.8(4) . . ?
C15 C22 C21 119.6(4) . . ?
C23 C22 C15 120.0(4) . . ?
C23 C22 C21 120.4(4) . . ?
C16 C23 H23 119.6 . . ?
C22 C23 C16 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
H1A N1 H1B 109.2 . . ?
C24 N1 H1A 111.4 . . ?
C24 N1 H1B 111.4 . . ?
C24 N1 C25 102.0(11) . . ?
C25 N1 H1A 111.4 . . ?
C25 N1 H1B 111.4 . . ?
N1 C24 H24A 108.7 . . ?
N1 C24 H24B 108.7 . . ?
N1 C24 H24C 111.1 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
N1 C25 H25A 105.2 . . ?
N1 C25 H25B 108.5 . . ?
N1 C25 H25C 114.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 O6 C17 O7 42.0(6) . . . . ?
Zn1 O6 C17 C11 -140.8(3) . . . . ?
Zn1 O8 C18 O4 37.6(7) . . . . ?
Zn1 O8 C18 C14 -141.8(3) . . . . ?
Zn2 O1 C1 O2 2.3(6) 1_565 . . . ?
Zn2 O1 C1 C2 -177.9(3) 1_565 . . . ?
Zn2 O4 C18 O8 8.9(6) . . . . ?
Zn2 O4 C18 C14 -171.7(3) . . . . ?
Zn2 O10 C20 O11 -2.9(7) 2_666 . . . ?
Zn2 O10 C20 C19 178.4(3) 2_666 . . . ?
Zn3 O7 C17 O6 12.2(6) . . . . ?
Zn3 O7 C17 C11 -165.2(3) . . . . ?
Zn3 O9 C21 O5 -3.4(9) 1_556 . . . ?
Zn3 O9 C21 C22 170.9(4) 1_556 . . . ?
Zn3 O11 C20 O10 -8.0(8) 2_666 . . . ?
Zn3 O11 C20 C19 170.7(3) 2_666 . . . ?
O1 C1 C2 C3 171.4(4) . . . . ?
O1 C1 C2 C10 -6.8(6) . . . . ?
O2 C1 C2 C3 -8.8(6) . . . . ?
O2 C1 C2 C10 173.0(4) . . . . ?
O5 C21 C22 C15 -8.4(9) . . . . ?
O5 C21 C22 C23 170.6(7) . . . . ?
O9 C21 C22 C15 177.1(5) . . . . ?
O9 C21 C22 C23 -3.9(8) . . . . ?
C1 C2 C3 C12 -178.0(4) . . . . ?
C1 C2 C10 C9 179.6(4) . . . . ?
C2 C3 C12 C11 -2.1(7) . . . . ?
C3 C2 C10 C9 1.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C4 C5 C6 C13 179.2(4) . . . . ?
C4 C8 C19 C7 -2.6(6) . . . . ?
C4 C8 C19 C20 176.3(4) . . . . ?
C4 C9 C10 C2 -176.7(4) . . . . ?
C4 C9 C11 C12 174.6(4) . . . . ?
C4 C9 C11 C17 -11.4(6) . . . . ?
C5 C4 C8 C19 0.5(6) . . . . ?
C5 C4 C9 C10 116.4(4) . . . . ?
C5 C4 C9 C11 -59.3(5) . . . . ?
C5 C6 C7 C19 -2.5(6) . . . . ?
C5 C6 C13 C14 69.5(6) . . . . ?
C5 C6 C13 C15 -115.5(5) . . . . ?
C6 C7 C19 C8 3.6(6) . . . . ?
C6 C7 C19 C20 -175.2(4) . . . . ?
C6 C13 C14 C16 178.2(5) . . . . ?
C6 C13 C14 C18 -1.3(7) . . . . ?
C6 C13 C15 C22 -177.5(4) . . . . ?
C7 C6 C13 C14 -111.7(5) . . . . ?
C7 C6 C13 C15 63.4(6) . . . . ?
C7 C19 C20 O10 179.7(4) . . . . ?
C7 C19 C20 O11 0.9(6) . . . . ?
C8 C4 C5 C6 0.6(6) . . . . ?
C8 C4 C9 C10 -60.5(5) . . . . ?
C8 C4 C9 C11 123.9(4) . . . . ?
C8 C19 C20 O10 0.8(6) . . . . ?
C8 C19 C20 O11 -177.9(4) . . . . ?
C9 C4 C5 C6 -176.2(4) . . . . ?
C9 C4 C8 C19 177.4(4) . . . . ?
C9 C11 C12 C3 2.6(7) . . . . ?
C9 C11 C17 O6 126.6(4) . . . . ?
C9 C11 C17 O7 -55.9(5) . . . . ?
C10 C2 C3 C12 0.2(7) . . . . ?
C10 C9 C11 C12 -1.1(6) . . . . ?
C10 C9 C11 C17 172.9(4) . . . . ?
C11 C9 C10 C2 -0.9(6) . . . . ?
C12 C11 C17 O6 -59.3(5) . . . . ?
C12 C11 C17 O7 118.2(4) . . . . ?
C13 C6 C7 C19 178.7(4) . . . . ?
C13 C14 C16 C23 -1.7(8) . . . . ?
C13 C14 C18 O4 119.4(5) . . . . ?
C13 C14 C18 O8 -61.1(6) . . . . ?
C13 C15 C22 C21 178.8(5) . . . . ?
C13 C15 C22 C23 -0.2(8) . . . . ?
C14 C13 C15 C22 -2.1(7) . . . . ?
C14 C16 C23 C22 -0.7(9) . . . . ?
C15 C13 C14 C16 3.1(7) . . . . ?
C15 C13 C14 C18 -176.4(4) . . . . ?
C15 C22 C23 C16 1.7(9) . . . . ?
C16 C14 C18 O4 -60.1(6) . . . . ?
C16 C14 C18 O8 119.4(5) . . . . ?
C17 C11 C12 C3 -171.6(4) . . . . ?
C18 C14 C16 C23 177.8(5) . . . . ?
C21 C22 C23 C16 -177.3(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 776Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[H2O], 1.5[C3H7NO], per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.003 0.003 776 82 '3 DMF,4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.867(2)
2 0.133(2)

