# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_jt_sq
_database_code_depnum_ccdc_archive 'CCDC 2171677'
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 N6 O10 Zn2, 4[H2O], 3[C3H7NO]'
_chemical_formula_sum            'C40 H26 N6 O10 Zn2'
_chemical_formula_weight         881.41
_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                   14.498
_cell_length_b                   14.504
_cell_length_c                   17.761
_cell_angle_alpha                84.51
_cell_angle_beta                 79.25
_cell_angle_gamma                61.42
_cell_volume                     3222.0
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.564
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56237
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.619
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7901
_reflns_number_total             11313
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.499
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.049
_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)+(0.0864P)²+3.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 N1, C29, C29A, C30, C30A, C31, C31A, C32, C32A, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A), C32(H32),
 C32A(H32A), C37(H37), C38(H38), C39(H39), C40(H40)
5.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
;
_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 0.32728(4) 0.53907(4) 0.30273(2) 0.04501(15) Uani 1 1 d . . . . .
Zn2 Zn 0.29866(4) 0.55690(3) 0.11211(2) 0.04036(15) Uani 1 1 d . . . . .
O1 O 0.3600(3) 0.3902(2) 0.30242(18) 0.0631(9) Uani 1 1 d . . . . .
O2 O 0.5034(3) 0.3992(3) 0.3085(2) 0.0796(11) Uani 1 1 d . . . . .
O3 O 0.6775(3) -0.0947(3) 0.3227(3) 0.1120(18) Uani 1 1 d . . . . .
O4 O 1.1766(2) -0.3852(2) 0.28781(16) 0.0608(8) Uani 1 1 d . . . . .
O5 O 1.1563(2) -0.3508(2) 0.16611(15) 0.0567(8) Uani 1 1 d . . . . .
O6 O 0.3948(3) 0.6192(2) 0.24613(16) 0.0578(8) Uani 1 1 d . . . . .
O7 O 0.3766(3) 0.6351(2) 0.12348(16) 0.0556(8) Uani 1 1 d . . . . .
O8 O 0.5930(3) 0.9218(2) 0.1290(3) 0.0883(13) Uani 1 1 d . . . . .
O9 O 0.2734(3) 1.4117(3) 0.1234(2) 0.0803(11) Uani 1 1 d . . . . .
O10 O 0.4234(3) 1.4119(2) 0.1135(2) 0.0714(10) Uani 1 1 d . . . . .
N1 N 0.3008(3) 0.5824(3) 0.41489(18) 0.0552(9) Uani 1 1 d . . . . .
N2 N 0.1532(4) 0.7593(4) 0.6721(2) 0.0884(16) Uani 1 1 d . . . . .
N3 N 0.1474(4) 0.7627(4) 0.7514(2) 0.0862(16) Uani 1 1 d . . . . .
N4 N 0.2765(3) 0.6107(3) 0.70896(18) 0.0508(9) Uani 1 1 d . . . . .
N5 N 0.3565(3) 0.5060(3) 0.7064(2) 0.0631(11) Uani 1 1 d . . . . .
H5A H 0.376680 0.473315 0.748148 0.076 Uiso 1 1 calc R U . . .
H5B H 0.385492 0.474341 0.663194 0.076 Uiso 1 1 calc R U . . .
N6 N 0.2746(3) 0.5966(3) 1.00108(17) 0.0437(8) Uani 1 1 d . . . . .
C1 C 0.4578(4) 0.3456(3) 0.3069(2) 0.0534(11) Uani 1 1 d . . . . .
C2 C 0.5171(3) 0.2295(3) 0.3103(2) 0.0483(10) Uani 1 1 d . . . . .
C3 C 0.6248(4) 0.1799(4) 0.3085(3) 0.0682(14) Uani 1 1 d . . . . .
H3 H 0.659922 0.219846 0.305718 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6827(4) 0.0713(4) 0.3106(4) 0.0813(17) Uani 1 1 d . . . . .
H4 H 0.756217 0.038429 0.308245 0.098 Uiso 1 1 calc R U . . .
C5 C 0.6295(4) 0.0126(4) 0.3164(3) 0.0735(16) Uani 1 1 d . . . . .
C6 C 0.5210(4) 0.0618(4) 0.3177(3) 0.0715(15) Uani 1 1 d . . . . .
H6 H 0.485210 0.022503 0.320423 0.086 Uiso 1 1 calc R U . . .
C7 C 0.4660(4) 0.1700(3) 0.3150(3) 0.0602(12) Uani 1 1 d . . . . .
H7 H 0.392636 0.203252 0.316483 0.072 Uiso 1 1 calc R U . . .
C8 C 0.7874(4) -0.1508(4) 0.3011(4) 0.0841(19) Uani 1 1 d . . . . .
C9 C 0.8491(5) -0.2049(5) 0.3557(4) 0.102(2) Uani 1 1 d . . . . .
H9 H 0.818086 -0.199667 0.406964 0.123 Uiso 1 1 calc R U . . .
C10 C 0.9580(4) -0.2677(5) 0.3352(3) 0.0850(18) Uani 1 1 d . . . . .
H10 H 0.999539 -0.304857 0.372558 0.102 Uiso 1 1 calc R U . . .
C11 C 1.0045(3) -0.2749(3) 0.2592(2) 0.0491(10) Uani 1 1 d . . . . .
C12 C 0.9420(4) -0.2194(5) 0.2065(3) 0.093(2) Uani 1 1 d . . . . .
H12 H 0.972929 -0.222760 0.155370 0.112 Uiso 1 1 calc R U . . .
C13 C 0.8328(5) -0.1574(6) 0.2265(4) 0.123(3) Uani 1 1 d . . . . .
H13 H 0.791249 -0.120730 0.188985 0.148 Uiso 1 1 calc R U . . .
C14 C 1.1208(3) -0.3420(3) 0.2359(2) 0.0430(9) Uani 1 1 d . . . . .
C15 C 0.4051(3) 0.6544(3) 0.1802(2) 0.0433(9) Uani 1 1 d . . . . .
C16 C 0.4556(3) 0.7247(3) 0.1664(2) 0.0447(9) Uani 1 1 d . . . . .
C17 C 0.4710(4) 0.7636(4) 0.0939(3) 0.0622(13) Uani 1 1 d . . . . .
H17 H 0.451098 0.745088 0.053249 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5163(5) 0.8304(4) 0.0816(3) 0.0749(15) Uani 1 1 d . . . . .
H18 H 0.528252 0.855429 0.032509 0.090 Uiso 1 1 calc R U . . .
C19 C 0.5430(4) 0.8592(3) 0.1417(3) 0.0666(14) Uani 1 1 d . . . . .
C20 C 0.5295(5) 0.8202(4) 0.2144(3) 0.0724(15) Uani 1 1 d . . . . .
H20 H 0.549829 0.838815 0.254762 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4855(4) 0.7534(4) 0.2264(3) 0.0611(12) Uani 1 1 d . . . . .
H21 H 0.475649 0.727123 0.275395 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5332(4) 1.0287(3) 0.1265(3) 0.0597(12) Uani 1 1 d . . . . .
C23 C 0.5903(4) 1.0840(4) 0.1145(3) 0.0620(12) Uani 1 1 d . . . . .
H23 H 0.664296 1.048469 0.107181 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5365(4) 1.1924(3) 0.1135(3) 0.0593(12) Uani 1 1 d . . . . .
H24 H 0.574975 1.229526 0.107161 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4264(4) 1.2471(3) 0.1217(2) 0.0496(10) Uani 1 1 d . . . . .
C26 C 0.3712(4) 1.1904(4) 0.1334(3) 0.0613(12) Uani 1 1 d . . . . .
H26 H 0.297254 1.226128 0.139149 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4230(4) 1.0808(3) 0.1368(3) 0.0654(13) Uani 1 1 d . . . . .
H27 H 0.384450 1.043691 0.145799 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3722(4) 1.3617(4) 0.1195(2) 0.0560(12) Uani 1 1 d . . . . .
C29 C 0.3654(9) 0.5213(10) 0.4640(5) 0.083(4) Uani 0.628(15) 1 d . U P A 1
H29 H 0.425107 0.459707 0.445532 0.100 Uiso 0.628(15) 1 calc R U P A 1
C29A C 0.3694(13) 0.5794(17) 0.4547(8) 0.066(4) Uani 0.372(15) 1 d . U P A 2
H29A H 0.438610 0.558646 0.429789 0.079 Uiso 0.372(15) 1 calc R U P A 2
C30 C 0.2191(10) 0.6661(8) 0.4436(5) 0.076(3) Uani 0.628(15) 1 d . U P A 1
H30 H 0.169891 0.707857 0.411803 0.092 Uiso 0.628(15) 1 calc R U P A 1
C30A C 0.1938(15) 0.623(2) 0.4543(11) 0.086(5) Uani 0.372(15) 1 d . U P A 2
H30A H 0.141940 0.621613 0.431020 0.104 Uiso 0.372(15) 1 calc R U P A 2
C31 C 0.1993(12) 0.6981(9) 0.5178(6) 0.092(4) Uani 0.628(15) 1 d . U P A 1
H31 H 0.144247 0.764256 0.532708 0.110 Uiso 0.628(15) 1 calc R U P A 1
C31A C 0.1671(15) 0.6639(18) 0.5292(11) 0.081(5) Uani 0.372(15) 1 d . U P A 2
H31A H 0.097217 0.706093 0.551853 0.098 Uiso 0.372(15) 1 calc R U P A 2
C32 C 0.3490(9) 0.5438(11) 0.5388(5) 0.087(4) Uani 0.628(15) 1 d . U P A 1
H32 H 0.397180 0.499273 0.570377 0.104 Uiso 0.628(15) 1 calc R U P A 1
C32A C 0.3464(14) 0.6044(18) 0.5298(10) 0.072(4) Uani 0.372(15) 1 d . U P A 2
H32A H 0.401290 0.597877 0.553427 0.087 Uiso 0.372(15) 1 calc R U P A 2
C33 C 0.2585(4) 0.6347(4) 0.5683(2) 0.0591(12) Uani 1 1 d . . . . .
C34 C 0.2300(4) 0.6663(4) 0.6489(2) 0.0601(12) Uani 1 1 d . . . . .
C35 C 0.2224(4) 0.6725(4) 0.7709(2) 0.0578(12) Uani 1 1 d . . . . .
C36 C 0.2426(4) 0.6456(3) 0.8507(2) 0.0508(10) Uani 1 1 d . . . . .
C37 C 0.1571(4) 0.6733(4) 0.9100(2) 0.0679(14) Uani 1 1 d . . . . .
H37 H 0.087730 0.708647 0.899699 0.082 Uiso 1 1 calc R U . . .
C38 C 0.1761(4) 0.6479(4) 0.9835(2) 0.0627(13) Uani 1 1 d . . . . .
H38 H 0.118338 0.666949 1.022938 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3562(3) 0.5722(4) 0.9437(2) 0.0508(11) Uani 1 1 d . . . . .
H39 H 0.424966 0.537896 0.955316 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3434(3) 0.5953(4) 0.8692(2) 0.0547(11) Uani 1 1 d . . . . .
H40 H 0.402380 0.577089 0.830932 0.066 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 1.977(3) . ?
Zn1 O2 2.397(4) . ?
Zn1 O4 1.978(3) 1_465 ?
Zn1 O6 1.954(3) . ?
Zn1 N1 2.058(3) . ?
Zn2 O5 1.959(3) 1_465 ?
Zn2 O7 1.990(3) . ?
Zn2 O9 2.289(4) 1_545 ?
Zn2 O10 2.016(3) 1_545 ?
Zn2 N6 2.047(3) 1_554 ?
Zn2 C28 2.502(4) 1_545 ?
O1 C1 1.262(5) . ?
O2 C1 1.243(6) . ?
O3 C5 1.370(6) . ?
O3 C8 1.393(6) . ?
O4 C14 1.257(5) . ?
O5 C14 1.244(5) . ?
O6 C15 1.244(5) . ?
O7 C15 1.258(5) . ?
O8 C19 1.390(5) . ?
O8 C22 1.368(5) . ?
O9 C28 1.249(6) . ?
O10 C28 1.250(6) . ?
N1 C29 1.336(10) . ?
N1 C29A 1.304(16) . ?
N1 C30 1.286(10) . ?
N1 C30A 1.430(19) . ?
N2 N3 1.400(5) . ?
N2 C34 1.314(6) . ?
N3 C35 1.307(6) . ?
N4 N5 1.401(5) . ?
N4 C34 1.351(5) . ?
N4 C35 1.351(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C38 1.340(5) . ?
N6 C39 1.335(5) . ?
C1 C2 1.481(6) . ?
C2 C3 1.367(6) . ?
C2 C7 1.368(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 C6 1.379(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(9) . ?
C8 C13 1.355(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 C12 1.349(6) . ?
C11 C14 1.485(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9300 . ?
C15 C16 1.496(6) . ?
C16 C17 1.379(6) . ?
C16 C21 1.387(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(7) . ?
C19 C20 1.378(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(6) . ?
C22 C27 1.385(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(6) . ?
C25 C26 1.377(6) . ?
C25 C28 1.461(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(6) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C32 1.348(13) . ?
C29A H29A 0.9300 . ?
C29A C32A 1.35(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(14) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.42(3) . ?
C31 H31 0.9300 . ?
C31 C33 1.328(11) . ?
C31A H31A 0.9300 . ?
C31A C33 1.473(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(11) . ?
C32A H32A 0.9300 . ?
C32A C33 1.217(17) . ?
C33 C34 1.467(6) . ?
C35 C36 1.478(5) . ?
C36 C37 1.387(6) . ?
C36 C40 1.373(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.360(6) . ?
C40 H40 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 O2 58.46(13) . . ?
O1 Zn1 O4 102.83(14) . 1_465 ?
O1 Zn1 N1 107.85(14) . . ?
O4 Zn1 O2 160.76(14) 1_465 . ?
O4 Zn1 N1 96.45(14) 1_465 . ?
O6 Zn1 O1 133.72(14) . . ?
O6 Zn1 O2 86.87(13) . . ?
O6 Zn1 O4 106.07(13) . 1_465 ?
O6 Zn1 N1 103.95(14) . . ?
N1 Zn1 O2 94.06(14) . . ?
O5 Zn2 O7 101.28(13) 1_465 . ?
O5 Zn2 O9 94.30(14) 1_465 1_545 ?
O5 Zn2 O10 143.30(14) 1_465 1_545 ?
O5 Zn2 N6 99.97(12) 1_465 1_554 ?
O5 Zn2 C28 120.51(16) 1_465 1_545 ?
O7 Zn2 O9 153.88(14) . 1_545 ?
O7 Zn2 O10 96.55(13) . 1_545 ?
O7 Zn2 N6 99.19(13) . 1_554 ?
O7 Zn2 C28 125.68(16) . 1_545 ?
O9 Zn2 C28 29.80(14) 1_545 1_545 ?
O10 Zn2 O9 59.52(14) 1_545 1_545 ?
O10 Zn2 N6 108.54(14) 1_545 1_554 ?
O10 Zn2 C28 29.72(15) 1_545 1_545 ?
N6 Zn2 O9 98.58(14) 1_554 1_545 ?
N6 Zn2 C28 105.34(13) 1_554 1_545 ?
C1 O1 Zn1 100.3(3) . . ?
C1 O2 Zn1 81.3(3) . . ?
C5 O3 C8 118.3(4) . . ?
C14 O4 Zn1 140.7(3) . 1_645 ?
C14 O5 Zn2 130.0(3) . 1_645 ?
C15 O6 Zn1 138.4(3) . . ?
C15 O7 Zn2 132.9(3) . . ?
C22 O8 C19 119.7(4) . . ?
C28 O9 Zn2 84.6(3) . 1_565 ?
C28 O10 Zn2 97.2(3) . 1_565 ?
C29 N1 Zn1 121.4(5) . . ?
C29A N1 Zn1 128.2(7) . . ?
C29A N1 C30A 115.4(10) . . ?
C30 N1 Zn1 122.9(4) . . ?
C30 N1 C29 115.5(6) . . ?
C30A N1 Zn1 116.4(8) . . ?
C34 N2 N3 107.3(4) . . ?
C35 N3 N2 106.4(4) . . ?
C34 N4 N5 125.4(3) . . ?
C35 N4 N5 128.3(3) . . ?
C35 N4 C34 106.0(4) . . ?
N4 N5 H5A 120.0 . . ?
N4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C38 N6 Zn2 121.0(3) . 1_556 ?
C39 N6 Zn2 121.2(3) . 1_556 ?
C39 N6 C38 117.7(3) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 O1 119.9(4) . . ?
O2 C1 C2 120.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 118.9(4) . . ?
C7 C2 C1 121.2(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
O3 C5 C4 124.2(5) . . ?
O3 C5 C6 115.7(5) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(5) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 121.4(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 O3 119.0(6) . . ?
C13 C8 O3 121.0(6) . . ?
C13 C8 C9 119.8(5) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C14 120.9(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 120.7(4) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 119.4(6) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O4 C14 C11 118.0(4) . . ?
O5 C14 O4 124.5(4) . . ?
O5 C14 C11 117.5(4) . . ?
O6 C15 O7 125.1(4) . . ?
O6 C15 C16 118.0(3) . . ?
O7 C15 C16 116.9(4) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 C21 119.2(4) . . ?
C21 C16 C15 120.7(4) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 O8 119.9(5) . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 O8 118.7(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
O8 C22 C23 115.3(4) . . ?
O8 C22 C27 123.9(4) . . ?
C23 C22 C27 120.8(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C28 119.9(4) . . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C28 121.9(5) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(5) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 118.4(4) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
O9 C28 Zn2 65.6(3) . 1_565 ?
O9 C28 O10 118.7(4) . . ?
O9 C28 C25 120.5(5) . . ?
O10 C28 Zn2 53.1(2) . 1_565 ?
O10 C28 C25 120.9(5) . . ?
C25 C28 Zn2 173.8(4) . 1_565 ?
N1 C29 H29 118.1 . . ?
N1 C29 C32 123.8(9) . . ?
C32 C29 H29 118.1 . . ?
N1 C29A H29A 117.8 . . ?
N1 C29A C32A 124.4(14) . . ?
C32A C29A H29A 117.8 . . ?
N1 C30 H30 117.7 . . ?
N1 C30 C31 124.6(8) . . ?
C31 C30 H30 117.7 . . ?
N1 C30A H30A 120.1 . . ?
C31A C30A N1 119.7(15) . . ?
C31A C30A H30A 120.1 . . ?
C30 C31 H31 119.9 . . ?
C33 C31 C30 120.1(9) . . ?
C33 C31 H31 119.9 . . ?
C30A C31A H31A 122.6 . . ?
C30A C31A C33 114.9(15) . . ?
C33 C31A H31A 122.6 . . ?
C29 C32 H32 120.4 . . ?
C29 C32 C33 119.2(8) . . ?
C33 C32 H32 120.4 . . ?
C29A C32A H32A 117.9 . . ?
C33 C32A C29A 124.3(15) . . ?
C33 C32A H32A 117.9 . . ?
C31 C33 C32 116.1(7) . . ?
C31 C33 C34 119.3(6) . . ?
C32 C33 C34 124.5(5) . . ?
C32A C33 C31A 118.5(11) . . ?
C32A C33 C34 125.6(9) . . ?
C34 C33 C31A 114.6(9) . . ?
N2 C34 N4 109.7(4) . . ?
N2 C34 C33 122.3(4) . . ?
N4 C34 C33 128.0(4) . . ?
N3 C35 N4 110.7(4) . . ?
N3 C35 C36 122.9(4) . . ?
N4 C35 C36 126.4(4) . . ?
C37 C36 C35 119.3(4) . . ?
C40 C36 C35 122.7(4) . . ?
C40 C36 C37 118.0(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
N6 C38 C37 122.6(4) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N6 C39 H39 118.6 . . ?
N6 C39 C40 122.9(4) . . ?
C40 C39 H39 118.6 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.6(4) . . ?
C39 C40 H40 120.2 . . ?

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 C1 O2 -1.3(5) . . . . ?
Zn1 O1 C1 C2 178.6(3) . . . . ?
Zn1 O2 C1 O1 1.1(4) . . . . ?
Zn1 O2 C1 C2 -178.8(4) . . . . ?
Zn1 O4 C14 O5 11.9(8) 1_645 . . . ?
Zn1 O4 C14 C11 -167.4(3) 1_645 . . . ?
Zn1 O6 C15 O7 -7.8(7) . . . . ?
Zn1 O6 C15 C16 172.6(3) . . . . ?
Zn1 N1 C29 C32 -176.9(10) . . . . ?
Zn1 N1 C29A C32A -176.4(13) . . . . ?
Zn1 N1 C30 C31 -179.3(9) . . . . ?
Zn1 N1 C30A C31A -173.7(15) . . . . ?
Zn2 O5 C14 O4 8.9(7) 1_645 . . . ?
Zn2 O5 C14 C11 -171.8(3) 1_645 . . . ?
Zn2 O7 C15 O6 5.3(6) . . . . ?
Zn2 O7 C15 C16 -175.1(3) . . . . ?
Zn2 O9 C28 O10 0.9(4) 1_565 . . . ?
Zn2 O9 C28 C25 -178.9(4) 1_565 . . . ?
Zn2 O10 C28 O9 -1.0(5) 1_565 . . . ?
Zn2 O10 C28 C25 178.8(3) 1_565 . . . ?
Zn2 N6 C38 C37 -178.3(4) 1_556 . . . ?
Zn2 N6 C39 C40 178.5(4) 1_556 . . . ?
O1 C1 C2 C3 174.4(4) . . . . ?
O1 C1 C2 C7 -5.5(6) . . . . ?
O2 C1 C2 C3 -5.7(7) . . . . ?
O2 C1 C2 C7 174.4(4) . . . . ?
O3 C5 C6 C7 177.2(5) . . . . ?
O3 C8 C9 C10 175.3(6) . . . . ?
O3 C8 C13 C12 -176.0(6) . . . . ?
O6 C15 C16 C17 178.4(4) . . . . ?
O6 C15 C16 C21 -2.9(6) . . . . ?
O7 C15 C16 C17 -1.2(6) . . . . ?
O7 C15 C16 C21 177.4(4) . . . . ?
O8 C19 C20 C21 -176.4(5) . . . . ?
O8 C22 C23 C24 -178.0(5) . . . . ?
O8 C22 C27 C26 179.6(5) . . . . ?
N1 C29 C32 C33 1.4(19) . . . . ?
N1 C29A C32A C33 -2(3) . . . . ?
N1 C30 C31 C33 -9(2) . . . . ?
N1 C30A C31A C33 -17(3) . . . . ?
N2 N3 C35 N4 -0.1(7) . . . . ?
N2 N3 C35 C36 179.6(5) . . . . ?
N3 N2 C34 N4 -2.0(7) . . . . ?
N3 N2 C34 C33 179.8(5) . . . . ?
N3 C35 C36 C37 41.6(8) . . . . ?
N3 C35 C36 C40 -137.3(6) . . . . ?
N4 C35 C36 C37 -138.7(5) . . . . ?
N4 C35 C36 C40 42.3(8) . . . . ?
N5 N4 C34 N2 175.6(5) . . . . ?
N5 N4 C34 C33 -6.3(8) . . . . ?
N5 N4 C35 N3 -174.5(5) . . . . ?
N5 N4 C35 C36 5.8(8) . . . . ?
N6 C39 C40 C36 -0.2(7) . . . . ?
C1 C2 C3 C4 -179.2(5) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?
C3 C4 C5 O3 -176.7(6) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 O3 C8 C9 114.0(7) . . . . ?
C5 O3 C8 C13 -69.9(9) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C8 O3 C5 C4 -18.8(10) . . . . ?
C8 O3 C5 C6 162.6(6) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C9 C8 C13 C12 0.1(12) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C9 C10 C11 C14 -179.7(5) . . . . ?
C10 C11 C12 C13 -1.2(10) . . . . ?
C10 C11 C14 O4 -5.7(7) . . . . ?
C10 C11 C14 O5 175.0(5) . . . . ?
C11 C12 C13 C8 1.0(12) . . . . ?
C12 C11 C14 O4 174.2(5) . . . . ?
C12 C11 C14 O5 -5.1(7) . . . . ?
C13 C8 C9 C10 -0.8(11) . . . . ?
C14 C11 C12 C13 178.9(6) . . . . ?
C15 C16 C17 C18 178.9(4) . . . . ?
C15 C16 C21 C20 -178.3(4) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C16 C21 C20 0.3(7) . . . . ?
C17 C18 C19 O8 176.9(5) . . . . ?
C17 C18 C19 C20 2.3(9) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 O8 C22 C23 179.2(5) . . . . ?
C19 O8 C22 C27 0.7(8) . . . . ?
C19 C20 C21 C16 0.4(8) . . . . ?
C21 C16 C17 C18 0.2(7) . . . . ?
C22 O8 C19 C18 85.8(7) . . . . ?
C22 O8 C19 C20 -99.5(6) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C23 C22 C27 C26 1.2(8) . . . . ?
C23 C24 C25 C26 2.0(7) . . . . ?
C23 C24 C25 C28 -179.3(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C24 C25 C28 O9 176.7(4) . . . . ?
C24 C25 C28 O10 -3.1(6) . . . . ?
C25 C26 C27 C22 -1.4(8) . . . . ?
C26 C25 C28 O9 -4.6(7) . . . . ?
C26 C25 C28 O10 175.6(4) . . . . ?
C27 C22 C23 C24 0.5(8) . . . . ?
C28 C25 C26 C27 -178.9(4) . . . . ?
C29 N1 C30 C31 4.4(16) . . . . ?
C29 C32 C33 C31 -5.7(16) . . . . ?
C29 C32 C33 C34 178.1(9) . . . . ?
C29A N1 C30A C31A 5(2) . . . . ?
C29A C32A C33 C31A -11(2) . . . . ?
C29A C32A C33 C34 -177.5(13) . . . . ?
C30 N1 C29 C32 -0.6(16) . . . . ?
C30 C31 C33 C32 9.3(17) . . . . ?
C30 C31 C33 C34 -174.4(10) . . . . ?
C30A N1 C29A C32A 5(2) . . . . ?
C30A C31A C33 C32A 19(2) . . . . ?
C30A C31A C33 C34 -172.6(14) . . . . ?
C31 C33 C34 N2 -6.0(12) . . . . ?
C31 C33 C34 N4 176.1(10) . . . . ?
C31A C33 C34 N2 -43.5(13) . . . . ?
C31A C33 C34 N4 138.7(12) . . . . ?
C32 C33 C34 N2 170.0(10) . . . . ?
C32 C33 C34 N4 -7.9(12) . . . . ?
C32A C33 C34 N2 123.5(15) . . . . ?
C32A C33 C34 N4 -54.4(16) . . . . ?
C34 N2 N3 C35 1.3(7) . . . . ?
C34 N4 C35 N3 -1.1(6) . . . . ?
C34 N4 C35 C36 179.2(5) . . . . ?
C35 N4 C34 N2 1.9(6) . . . . ?
C35 N4 C34 C33 -180.0(5) . . . . ?
C35 C36 C37 C38 179.7(5) . . . . ?
C35 C36 C40 C39 -179.5(5) . . . . ?
C36 C37 C38 N6 -0.3(8) . . . . ?
C37 C36 C40 C39 1.5(7) . . . . ?
C38 N6 C39 C40 -1.3(7) . . . . ?
C39 N6 C38 C37 1.6(8) . . . . ?
C40 C36 C37 C38 -1.3(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 588 electrons were 
found in a volume of 1707Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O], 3[C3H7NO] per Asymmetric Unit 
which account for 320 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 -0.005 -0.015 -0.011 1707 588 '8 H2O,6 DMF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form 
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The highly disordered solvent was removed by SQUEEZE in PLATON 
program, and some diffraction data are omitted.
;
# end Validation Reply Form
