# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2124401'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;

_audit_creation_date             2022-01-25
_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         'C56 H38 N6 O8 Zn2, 1[C3H7NO], 1[C3H7NO]'
_chemical_formula_sum            'C62 H52 N8 O10 Zn2'
_chemical_formula_weight         1199.85
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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                   45.953(3)
_cell_length_b                   6.8308(4)
_cell_length_c                   18.9183(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.559(3)
_cell_angle_gamma                90
_cell_volume                     5523.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      59.477
_cell_measurement_theta_min      4.071
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0842 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.404
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4336
_reflns_number_total             6184
_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 V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        
;
SAINT V8.40B (Bruker, 2019)
;
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.074
_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)+(0.0618P)²+5.1361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1404
_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
N4A \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Sof(C27A)=Sof(H27A)=Sof(C28A)=1-FVAR(1)
 Sof(C27)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(N4A)=Sof(H4AA)=Sof(H4AB)=0.5*(1-FVAR(3))
 Sof(N4)=Sof(H4A)=Sof(H4B)=0.5*FVAR(3)
 Fixed Sof: H19(0.5) H27(0.27936) N3(0.5) H3A(0.5) H3B(0.5) H28A(0.22063)
4.a Riding coordinates:
 C27(H27), C28A(H28A)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C20(H20), C19(H19), C13(H13), C3(H3), C14(H14), C8(H8),
 C22(H22), C21(H21), C4(H4), C25(H25), C11(H11), C24(H24), C9(H9), C10(H10),
 C28(H28), C27A(H27A)
4.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N4A(H4AA,H4AB)
;
_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 0.36366(2) 0.39063(5) 0.53383(2) 0.04185(14) Uani 1 1 d . . . . .
O4 O 0.36430(5) -0.1889(3) 0.95990(11) 0.0533(5) Uani 1 1 d . . . . .
O1 O 0.36077(5) 0.2674(3) 0.62289(11) 0.0569(5) Uani 1 1 d . . . . .
O2 O 0.40843(5) 0.1534(3) 0.64483(13) 0.0654(6) Uani 1 1 d . . . . .
N1 N 0.40093(5) 0.5572(3) 0.53462(12) 0.0435(5) Uani 1 1 d . . . . .
N2 N 0.33021(5) 0.6009(3) 0.52083(13) 0.0481(5) Uani 1 1 d . . . . .
O3 O 0.34826(6) -0.4360(3) 0.88005(13) 0.0778(7) Uani 1 1 d . . . . .
C15 C 0.45023(6) 0.7688(4) 0.51678(15) 0.0439(6) Uani 1 1 d . . . . .
C2 C 0.38074(7) 0.0472(4) 0.72418(15) 0.0487(6) Uani 1 1 d . . . . .
C17 C 0.39849(6) 0.7479(4) 0.51837(16) 0.0470(6) Uani 1 1 d . . . . .
H17 H 0.379407 0.812027 0.512585 0.056 Uiso 1 1 calc R U . . .
C7 C 0.39508(7) -0.1380(4) 0.74809(15) 0.0472(6) Uani 1 1 d . . . . .
C18 C 0.47603(6) 0.8838(4) 0.50830(15) 0.0437(6) Uani 1 1 d . . . . .
C6 C 0.38819(7) -0.2438(4) 0.80552(15) 0.0483(6) Uani 1 1 d . . . . .
C16 C 0.42196(6) 0.8561(4) 0.50956(16) 0.0470(6) Uani 1 1 d . . . . .
H16 H 0.418932 0.991903 0.498441 0.056 Uiso 1 1 calc R U . . .
C20 C 0.46927(6) 1.0403(4) 0.45839(17) 0.0494(6) Uani 1 1 d . . . . .
H20 H 0.447993 1.069048 0.429245 0.059 Uiso 1 1 calc R U . . .
C5 C 0.36841(7) -0.1561(4) 0.83933(16) 0.0518(7) Uani 1 1 d . . . . .
C19 C 0.50761(6) 0.8428(4) 0.55075(17) 0.0495(7) Uani 1 1 d . . . . .
H19 H 0.513108 0.736163 0.585397 0.059 Uiso 0.5 1 calc R U P A 2
C13 C 0.42797(7) 0.4707(4) 0.54187(19) 0.0567(8) Uani 1 1 d . . . . .
H13 H 0.430381 0.335249 0.553989 0.068 Uiso 1 1 calc R U . . .
C3 C 0.36270(8) 0.1277(4) 0.76024(17) 0.0578(8) Uani 1 1 d . . . . .
H3 H 0.353829 0.253757 0.745441 0.069 Uiso 1 1 calc R U . . .
C1 C 0.38464(8) 0.1611(4) 0.65975(17) 0.0528(7) Uani 1 1 d . . . . .
C14 C 0.45253(7) 0.5691(4) 0.5326(2) 0.0581(8) Uani 1 1 d . . . . .
H14 H 0.471089 0.500406 0.536961 0.070 Uiso 1 1 calc R U . . .
C23 C 0.29094(7) 0.9213(4) 0.51273(17) 0.0541(7) Uani 1 1 d . . . . .
C12 C 0.35924(7) -0.2685(4) 0.89626(17) 0.0548(7) Uani 1 1 d . . . . .
C8 C 0.41536(8) -0.2286(5) 0.71630(17) 0.0588(8) Uani 1 1 d . . . . .
H8 H 0.420308 -0.161165 0.678245 0.071 Uiso 1 1 calc R U . . .
C22 C 0.30830(8) 0.8321(5) 0.58112(18) 0.0662(9) Uani 1 1 d . . . . .
H22 H 0.307210 0.880694 0.627135 0.079 Uiso 1 1 calc R U . . .
C21 C 0.32704(8) 0.6741(5) 0.58289(17) 0.0618(8) Uani 1 1 d . . . . .
H21 H 0.338240 0.614346 0.630502 0.074 Uiso 1 1 calc R U . . .
C4 C 0.35704(8) 0.0272(4) 0.81892(17) 0.0598(8) Uani 1 1 d . . . . .
H4 H 0.345129 0.088338 0.844483 0.072 Uiso 1 1 calc R U . . .
C26 C 0.27036(7) 1.0915(4) 0.50726(18) 0.0565(7) Uani 1 1 d . . . . .
C25 C 0.31364(8) 0.6865(5) 0.45487(17) 0.0668(9) Uani 1 1 d . . . . .
H25 H 0.315186 0.635384 0.409674 0.080 Uiso 1 1 calc R U . . .
C11 C 0.40195(8) -0.4305(4) 0.82765(18) 0.0619(8) Uani 1 1 d . . . . .
H11 H 0.397582 -0.501593 0.865775 0.074 Uiso 1 1 calc R U . . .
C24 C 0.29450(8) 0.8444(5) 0.44907(19) 0.0709(9) Uani 1 1 d . . . . .
H24 H 0.283576 0.901274 0.400715 0.085 Uiso 1 1 calc R U . . .
C9 C 0.42778(9) -0.4080(5) 0.7387(2) 0.0729(10) Uani 1 1 d . . . . .
H9 H 0.441017 -0.465407 0.715931 0.087 Uiso 1 1 calc R U . . .
C10 C 0.42116(9) -0.5098(5) 0.7957(2) 0.0730(9) Uani 1 1 d . . . . .
H10 H 0.430225 -0.634811 0.811810 0.088 Uiso 1 1 calc R U . . .
C27 C 0.27626(12) 1.2287(7) 0.5660(3) 0.0650(16) Uani 0.653(6) 1 d . . P B 1
H27 H 0.294496 1.217294 0.610717 0.078 Uiso 0.2794 1 d R U P B 1
C28 C 0.24411(12) 1.1171(7) 0.4424(3) 0.0646(16) Uani 0.653(6) 1 d . . P B 1
H28 H 0.239914 1.025242 0.402183 0.077 Uiso 0.653(6) 1 calc R U P B 1
N3 N 0.51630(13) 0.6938(9) 0.5999(4) 0.0807(19) Uani 0.5 1 d . . P C 1
H3A H 0.536285 0.671552 0.625618 0.097 Uiso 0.5 1 calc R U P C 1
H3B H 0.502046 0.617925 0.606598 0.097 Uiso 0.5 1 calc R U P C 1
N4 N 0.30000(18) 1.2139(13) 0.6350(4) 0.077(3) Uani 0.347(6) 1 d . . P B 1
H4A H 0.301615 1.299991 0.670878 0.093 Uiso 0.347(6) 1 calc R U P B 1
H4B H 0.313713 1.118370 0.643680 0.093 Uiso 0.347(6) 1 calc R U P B 1
C27A C 0.2523(2) 1.0995(13) 0.5522(6) 0.061(3) Uani 0.347(6) 1 d . . P B 2
H27A H 0.253736 0.998008 0.587699 0.074 Uiso 0.347(6) 1 calc R U P B 2
C28A C 0.2681(2) 1.2429(14) 0.4549(6) 0.062(3) Uani 0.347(6) 1 d . . P B 2
H28A H 0.279930 1.235701 0.423099 0.075 Uiso 0.2206 1 d R U P B 2
N4A N 0.2867(5) 1.237(3) 0.4106(14) 0.092(8) Uani 0.153(6) 1 d . . P B 2
H4AA H 0.285632 1.332531 0.378476 0.111 Uiso 0.153(6) 1 calc R U P B 2
H4AB H 0.299533 1.138191 0.414991 0.111 Uiso 0.153(6) 1 calc R U P B 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 O4 1.9710(18) 6 ?
Zn1 O1 1.9313(18) . ?
Zn1 N1 2.052(2) . ?
Zn1 N2 2.052(2) . ?
O4 C12 1.262(3) . ?
O1 C1 1.286(4) . ?
O2 C1 1.227(3) . ?
N1 C17 1.333(3) . ?
N1 C13 1.337(3) . ?
N2 C21 1.333(3) . ?
N2 C25 1.334(4) . ?
O3 C12 1.242(4) . ?
C15 C18 1.479(4) . ?
C15 C16 1.390(3) . ?
C15 C14 1.392(4) . ?
C2 C7 1.421(4) . ?
C2 C3 1.367(4) . ?
C2 C1 1.511(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.367(4) . ?
C7 C6 1.434(3) . ?
C7 C8 1.423(4) . ?
C18 C20 1.384(4) . ?
C18 C19 1.405(4) . ?
C6 C5 1.422(4) . ?
C6 C11 1.417(4) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) 5_676 ?
C5 C12 1.504(3) . ?
C5 C4 1.357(4) . ?
C19 H19 0.9500 . ?
C19 N3 1.337(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C14 H14 0.9500 . ?
C23 C22 1.387(4) . ?
C23 C26 1.478(4) . ?
C23 C24 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.353(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(4) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C26 C27 1.403(5) . ?
C26 C28 1.380(6) . ?
C26 C27A 1.391(9) . ?
C26 C28A 1.409(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.353(4) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.407(5) . ?
C10 H10 0.9500 . ?
C27 H27 0.9499 . ?
C27 C28 1.379(6) 7_576 ?
C27 N4 1.363(9) . ?
C28 H28 0.9500 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H27 0.4362 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.400(12) 7_576 ?
C28A H28A 0.9503 . ?
C28A N4A 1.40(2) . ?
N4A H28A 0.4555 . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?

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
O4 Zn1 N1 99.38(8) 6 . ?
O4 Zn1 N2 127.60(9) 6 . ?
O1 Zn1 O4 109.76(8) . 6 ?
O1 Zn1 N1 124.07(9) . . ?
O1 Zn1 N2 96.95(9) . . ?
N2 Zn1 N1 101.49(9) . . ?
C12 O4 Zn1 109.28(17) . 6_556 ?
C1 O1 Zn1 113.62(17) . . ?
C17 N1 Zn1 122.74(18) . . ?
C17 N1 C13 116.8(2) . . ?
C13 N1 Zn1 119.84(18) . . ?
C21 N2 Zn1 118.5(2) . . ?
C21 N2 C25 116.7(2) . . ?
C25 N2 Zn1 124.32(18) . . ?
C16 C15 C18 121.2(2) . . ?
C16 C15 C14 115.9(2) . . ?
C14 C15 C18 122.9(2) . . ?
C7 C2 C1 122.4(2) . . ?
C3 C2 C7 119.6(2) . . ?
C3 C2 C1 117.9(3) . . ?
N1 C17 H17 118.2 . . ?
N1 C17 C16 123.6(2) . . ?
C16 C17 H17 118.2 . . ?
C2 C7 C6 119.0(2) . . ?
C2 C7 C8 123.5(2) . . ?
C8 C7 C6 117.5(3) . . ?
C20 C18 C15 119.8(2) . . ?
C20 C18 C19 118.0(2) . . ?
C19 C18 C15 122.2(2) . . ?
C5 C6 C7 119.0(3) . . ?
C11 C6 C7 118.6(3) . . ?
C11 C6 C5 122.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C18 C20 H20 118.7 . . ?
C18 C20 C19 122.6(3) . 5_676 ?
C19 C20 H20 118.7 5_676 . ?
C6 C5 C12 120.1(3) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C12 119.7(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) 5_676 . ?
C20 C19 H19 120.3 5_676 . ?
N3 C19 C18 122.1(3) . . ?
N3 C19 C20 118.5(3) . 5_676 ?
N1 C13 H13 118.5 . . ?
N1 C13 C14 123.0(3) . . ?
C14 C13 H13 118.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
O1 C1 C2 113.4(2) . . ?
O2 C1 O1 123.6(3) . . ?
O2 C1 C2 122.9(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C22 C23 C26 123.0(3) . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 C26 121.1(3) . . ?
O4 C12 C5 117.5(2) . . ?
O3 C12 O4 123.2(3) . . ?
O3 C12 C5 119.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
N2 C21 C22 123.0(3) . . ?
N2 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C27 C26 C23 122.5(3) . . ?
C28 C26 C23 119.3(3) . . ?
C28 C26 C27 118.1(3) . . ?
C27A C26 C23 119.9(5) . . ?
C27A C26 C28A 119.6(5) . . ?
C28A C26 C23 120.5(4) . . ?
N2 C25 H25 118.4 . . ?
N2 C25 C24 123.3(3) . . ?
C24 C25 H25 118.4 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.6(4) 7_576 . ?
C28 C27 H27 120.4 7_576 . ?
N4 C27 C26 124.3(5) . . ?
N4 C27 H27 7.1 . . ?
N4 C27 C28 116.0(5) . 7_576 ?
C26 C28 H28 118.8 . . ?
C27 C28 C26 122.3(4) 7_576 . ?
C27 C28 H28 118.8 7_576 . ?
C19 N3 H3A 120.0 . . ?
C19 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C27 N4 H27 15.7 . . ?
C27 N4 H4A 120.0 . . ?
C27 N4 H4B 120.0 . . ?
H27 N4 H4A 129.0 . . ?
H27 N4 H4B 109.5 . . ?
H4A N4 H4B 120.0 . . ?
C26 C27A H27A 120.0 . . ?
C26 C27A C28A 119.9(8) . 7_576 ?
C28A C27A H27A 120.0 7_576 . ?
C26 C28A H28A 119.7 . . ?
C27A C28A C26 120.5(7) 7_576 . ?
C27A C28A H28A 119.8 7_576 . ?
C27A C28A N4A 119.8(12) 7_576 . ?
N4A C28A C26 119.7(11) . . ?
N4A C28A H28A 2.7 . . ?
C28A N4A H28A 5.7 . . ?
C28A N4A H4AA 120.0 . . ?
C28A N4A H4AB 120.0 . . ?
H28A N4A H4AA 119.9 . . ?
H28A N4A H4AB 119.8 . . ?
H4AA N4A H4AB 120.0 . . ?

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 O4 C12 O3 15.8(4) 6_556 . . . ?
Zn1 O4 C12 C5 -161.5(2) 6_556 . . . ?
Zn1 O1 C1 O2 7.0(4) . . . . ?
Zn1 O1 C1 C2 -173.55(17) . . . . ?
Zn1 N1 C17 C16 -171.8(2) . . . . ?
Zn1 N1 C13 C14 170.9(3) . . . . ?
Zn1 N2 C21 C22 171.4(3) . . . . ?
Zn1 N2 C25 C24 -171.0(3) . . . . ?
N1 C17 C16 C15 0.6(4) . . . . ?
N1 C13 C14 C15 1.7(5) . . . . ?
N2 C25 C24 C23 -1.4(6) . . . . ?
C15 C18 C20 C19 178.3(3) . . . 5_676 ?
C15 C18 C19 C20 -178.3(3) . . . 5_676 ?
C15 C18 C19 N3 1.9(6) . . . . ?
C2 C7 C6 C5 -2.9(4) . . . . ?
C2 C7 C6 C11 178.4(3) . . . . ?
C2 C7 C8 C9 -177.8(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C17 N1 C13 C14 -0.7(4) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C7 C2 C1 O1 149.2(3) . . . . ?
C7 C2 C1 O2 -31.4(4) . . . . ?
C7 C6 C5 C12 176.3(3) . . . . ?
C7 C6 C5 C4 -1.9(4) . . . . ?
C7 C6 C11 C10 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C18 C15 C16 C17 -179.3(3) . . . . ?
C18 C15 C14 C13 178.3(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C6 C5 C12 O4 126.4(3) . . . . ?
C6 C5 C12 O3 -51.0(4) . . . . ?
C6 C5 C4 C3 4.7(5) . . . . ?
C6 C11 C10 C9 -0.5(6) . . . . ?
C16 C15 C18 C20 -32.8(4) . . . . ?
C16 C15 C18 C19 145.7(3) . . . . ?
C16 C15 C14 C13 -1.5(5) . . . . ?
C20 C18 C19 C20 0.2(5) . . . 5_676 ?
C20 C18 C19 N3 -179.6(4) . . . . ?
C5 C6 C11 C10 -178.8(3) . . . . ?
C19 C18 C20 C19 -0.2(5) . . . 5_676 ?
C13 N1 C17 C16 -0.5(4) . . . . ?
C3 C2 C7 C6 5.1(4) . . . . ?
C3 C2 C7 C8 -177.0(3) . . . . ?
C3 C2 C1 O1 -30.9(4) . . . . ?
C3 C2 C1 O2 148.5(3) . . . . ?
C1 C2 C7 C6 -175.0(3) . . . . ?
C1 C2 C7 C8 2.9(4) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C14 C15 C18 C20 147.4(3) . . . . ?
C14 C15 C18 C19 -34.1(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C23 C22 C21 N2 1.5(6) . . . . ?
C23 C26 C27 C28 -179.2(4) . . . 7_576 ?
C23 C26 C27 N4 -4.2(9) . . . . ?
C23 C26 C28 C27 179.3(4) . . . 7_576 ?
C23 C26 C27A C28A -177.7(7) . . . 7_576 ?
C23 C26 C28A C27A 177.7(7) . . . 7_576 ?
C23 C26 C28A N4A -3.5(15) . . . . ?
C12 C5 C4 C3 -173.6(3) . . . . ?
C8 C7 C6 C5 179.0(3) . . . . ?
C8 C7 C6 C11 0.3(4) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C22 C23 C26 C27 29.3(6) . . . . ?
C22 C23 C26 C28 -150.1(4) . . . . ?
C22 C23 C26 C27A -40.0(6) . . . . ?
C22 C23 C26 C28A 142.2(6) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C21 N2 C25 C24 1.2(5) . . . . ?
C4 C5 C12 O4 -55.4(4) . . . . ?
C4 C5 C12 O3 127.2(3) . . . . ?
C26 C23 C22 C21 179.9(3) . . . . ?
C26 C23 C24 C25 -180.0(3) . . . . ?
C25 N2 C21 C22 -1.2(5) . . . . ?
C11 C6 C5 C12 -5.1(4) . . . . ?
C11 C6 C5 C4 176.7(3) . . . . ?
C24 C23 C22 C21 -1.5(5) . . . . ?
C24 C23 C26 C27 -149.2(4) . . . . ?
C24 C23 C26 C28 31.4(5) . . . . ?
C24 C23 C26 C27A 141.5(5) . . . . ?
C24 C23 C26 C28A -36.3(7) . . . . ?
C27 C26 C28 C27 -0.2(9) . . . 7_576 ?
C28 C26 C27 C28 0.2(8) . . . 7_576 ?
C28 C26 C27 N4 175.2(7) . . . . ?
C27A C26 C28A C27A -0.1(13) . . . 7_576 ?
C27A C26 C28A N4A 178.7(13) . . . . ?
C28A C26 C27A C28A 0.1(13) . . . 7_576 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 232 electrons were
found in a volume of 1144Å³ in 2 voids per unit cell.
This is consistent with the presence of 1[C3H7NO], 1[C3H7NO] per Formula Unit
which account for 320 electrons per unit cell.
The electron count is a little lower than expected - this is due to the disorder
present in this structure. There is no doubt that two molecules of DMF exist
here (and these could even be modeled, at a push).
;
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 0.088 0.250 144.1 27.9 '1 DMF'
2 0.000 -0.115 0.750 144.1 27.9 '1 DMF'
3 0.250 -0.044 0.750 141.8 30.4 '1 DMF'
4 0.250 -0.695 0.250 141.8 30.4 '1 DMF'
5 0.500 -0.415 0.750 144.1 27.9 '1 DMF'
6 0.500 0.165 0.250 144.1 27.9 '1 DMF'
7 0.750 -0.195 0.250 141.8 30.4 '1 DMF'
8 0.750 -0.544 0.750 141.8 30.4 '1 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

#====END
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2124403'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;

_audit_creation_date             2022-01-27
_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         'C37 H26 N4 O6 Zn, H2 O1'
_chemical_formula_sum            'C37 H28 N4 O7 Zn'
_chemical_formula_weight         706.00
_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                   11.3152(13)
_cell_length_b                   12.5444(14)
_cell_length_c                   13.8181(15)
_cell_angle_alpha                90.250(4)
_cell_angle_beta                 111.679(4)
_cell_angle_gamma                112.028(4)
_cell_volume                     1666.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14728
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6170
_reflns_number_total             7531
_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 (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction        
;
SAINT V8.40B (Bruker, 2019)
;
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.121
_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)+(0.0603P)²+2.1155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1782
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C28-N3'
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1W) \\sim Ueq, Uanis(O1W') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O1W')=Sof(H1WC)=Sof(H1WD)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
 Fixed Sof: N3(0.43) H3A(0.43) H3B(0.43) N3'(0.07) H3'A(0.07) H3'B(0.07)
 N5(0.25) H5A(0.25) H5B(0.25) N6(0.25) H6A(0.25) H6B(0.25) H27(0.57) H28(0.93)
 H34(0.75) H37(0.75)
5.a Riding coordinates:
 N3(H3A,H3B), N5(H5A,H5B), N6(H6A,H6B), C34(H34), C37(H37), O1W(H1WA,H1WB),
 O1W'(H1WC,H1WD)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3C), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C32(H32), C33(H33), C35(H35), C36(H36)
5.c X=CH2 refined with riding coordinates:
 N3'(H3'A,H3'B)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.70139(4) 0.84845(4) 0.56075(3) 0.03230(14) Uani 1 1 d . . . . .
O1 O -0.2886(3) 0.6660(3) -0.3773(2) 0.0543(8) Uani 1 1 d . . . . .
O2 O -0.1151(3) 0.8345(2) -0.35017(18) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.0716(4) 0.0457(2) -0.2602(2) 0.0507(7) Uani 1 1 d . . . . .
H3 H 0.027424 -0.026574 -0.280749 0.076 Uiso 1 1 calc R U . . .
O4 O 0.0531(3) 0.0022(3) -0.1089(2) 0.0508(7) Uani 1 1 d . . . . .
O5 O 0.6593(4) 0.7720(3) 0.4157(2) 0.0589(9) Uani 1 1 d . . . . .
O6 O 0.4929(4) 0.8131(4) 0.4230(2) 0.0722(11) Uani 1 1 d . . . . .
N1 N 0.2086(4) 0.5529(3) -0.0561(2) 0.0467(9) Uani 1 1 d . . . . .
N2 N 0.7850(3) 1.0245(3) 0.5485(2) 0.0335(6) Uani 1 1 d . . . . .
N3 N 1.1914(9) 1.3947(7) 0.5632(8) 0.056(2) Uani 0.43 1 d . . P A 1
H3A H 1.168614 1.327381 0.582168 0.067 Uiso 0.43 1 d R U P A 1
H3B H 1.273174 1.434231 0.567998 0.067 Uiso 0.43 1 d R U P A 1
N3' N 0.733(3) 1.407(4) 0.498(4) 0.048(11) Uani 0.07 1 d D U P B 2
H3'A H 0.698791 1.341828 0.520264 0.057 Uiso 0.07 1 calc R U P B 2
H3'B H 0.685647 1.451611 0.480303 0.057 Uiso 0.07 1 calc R U P B 2
N4 N 0.6308(3) 0.8648(3) 0.6735(2) 0.0373(7) Uani 1 1 d . . . . .
N5 N 0.5941(16) 0.8273(13) 1.0234(11) 0.050(4) Uani 0.25 1 d . . P C 1
H5A H 0.598801 0.794138 1.078258 0.060 Uiso 0.25 1 d R U P C 1
H5B H 0.607781 0.799588 0.973398 0.060 Uiso 0.25 1 d R U P C 1
N6 N 0.3674(18) 1.0320(16) 0.7911(11) 0.061(4) Uani 0.25 1 d . . P D 2
H6A H 0.304352 1.058867 0.777078 0.074 Uiso 0.25 1 d R U P D 2
H6B H 0.381362 1.005447 0.740728 0.074 Uiso 0.25 1 d R U P D 2
C1 C -0.1617(4) 0.7287(3) -0.3351(3) 0.0363(8) Uani 1 1 d . . . . .
C2 C -0.0620(4) 0.6835(3) -0.2653(3) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.1666(4) 0.7130(3) -0.1385(3) 0.0418(9) Uani 1 1 d . . . . .
H3C H 0.261102 0.763724 -0.098838 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1087(4) 0.5660(3) -0.2563(3) 0.0399(8) Uani 1 1 d . . . . .
H4 H -0.203016 0.515344 -0.296724 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0769(4) 0.7554(3) -0.2060(3) 0.0388(8) Uani 1 1 d . . . . .
H5 H 0.110588 0.835552 -0.212321 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1190(4) 0.5965(3) -0.1285(3) 0.0398(9) Uani 1 1 d . . . . .
C7 C -0.0199(4) 0.5224(3) -0.1894(3) 0.0431(9) Uani 1 1 d . . . . .
H7 H -0.052867 0.441773 -0.184591 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0790(4) 0.0725(4) -0.1644(3) 0.0416(9) Uani 1 1 d . . . . .
C9 C 0.1205(4) 0.2000(3) -0.1347(3) 0.0416(9) Uani 1 1 d . . . . .
C10 C 0.1537(4) 0.2782(4) -0.2005(3) 0.0445(9) Uani 1 1 d . . . . .
H10 H 0.155515 0.251822 -0.264283 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1523(5) 0.3556(4) -0.0130(3) 0.0500(11) Uani 1 1 d . . . . .
H11 H 0.153592 0.382544 0.051890 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1822(5) 0.4326(3) -0.0797(3) 0.0453(10) Uani 1 1 d . . . . .
C13 C 0.1845(5) 0.3949(4) -0.1735(3) 0.0486(10) Uani 1 1 d . . . . .
H13 H 0.206939 0.448706 -0.218723 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1202(5) 0.2383(4) -0.0406(3) 0.0482(10) Uani 1 1 d . . . . .
H14 H 0.098180 0.184698 0.004845 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2547(4) 0.6828(3) 0.0979(3) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.173563 0.695757 0.059931 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2922(4) 0.6115(3) 0.0491(3) 0.0396(9) Uani 1 1 d . . . . .
C17 C 0.3363(4) 0.7349(3) 0.2024(3) 0.0400(8) Uani 1 1 d . . . . .
H17 H 0.310096 0.783409 0.235642 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4550(4) 0.7177(3) 0.2590(3) 0.0389(8) Uani 1 1 d . . . . .
C19 C 0.4118(5) 0.5951(4) 0.1051(3) 0.0512(11) Uani 1 1 d . . . . .
H19 H 0.438426 0.547272 0.071618 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4929(5) 0.6473(4) 0.2090(3) 0.0513(11) Uani 1 1 d . . . . .
H20 H 0.574810 0.635234 0.246619 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5399(5) 0.7711(3) 0.3731(3) 0.0460(10) Uani 1 1 d . . . . .
C22 C 0.8967(4) 1.2600(3) 0.5273(3) 0.0354(8) Uani 1 1 d . . . . .
C23 C 0.7619(4) 1.1062(3) 0.5926(3) 0.0410(9) Uani 1 1 d . . . . .
H23 H 0.706112 1.082665 0.632271 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9203(5) 1.1745(4) 0.4815(3) 0.0471(10) Uani 1 1 d . . . . .
H24 H 0.976238 1.195493 0.441921 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8143(4) 1.2216(4) 0.5836(3) 0.0416(9) Uani 1 1 d . . . . .
H25 H 0.794017 1.275442 0.616169 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8630(5) 1.0602(4) 0.4935(3) 0.0452(9) Uani 1 1 d . . . . .
H26 H 0.880014 1.004026 0.460817 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0879(4) 1.4407(4) 0.5246(3) 0.0430(9) Uani 1 1 d . . . . .
H27 H 1.148499 1.401486 0.541496 0.052 Uiso 0.57 1 calc R U P A 2
C28 C 0.8640(4) 1.4422(4) 0.4891(3) 0.0430(9) Uani 1 1 d D . . . .
H28 H 0.770543 1.402619 0.481901 0.052 Uiso 0.93 1 calc R U P B 1
C29 C 0.9512(4) 1.3829(3) 0.5131(3) 0.0372(8) Uani 1 1 d . . . . .
C30 C 0.5602(4) 0.9262(4) 0.8335(3) 0.0398(8) Uani 1 1 d . . . . .
C31 C 0.5269(4) 0.9625(4) 0.9180(3) 0.0424(9) Uani 1 1 d . . . . .
C32 C 0.6894(4) 0.9255(4) 0.8556(3) 0.0438(9) Uani 1 1 d . . . . .
H32 H 0.757022 0.946713 0.926275 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5057(5) 0.8658(5) 0.6525(3) 0.0590(13) Uani 1 1 d . . . . .
H33 H 0.439913 0.844811 0.581206 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4581(5) 1.0364(5) 0.9043(3) 0.0540(11) Uani 1 1 d . . . . .
H34 H 0.428486 1.059919 0.839116 0.065 Uiso 0.75 1 d R U P D 1
C35 C 0.7201(4) 0.8941(4) 0.7755(3) 0.0443(9) Uani 1 1 d . . . . .
H35 H 0.809074 0.893102 0.792994 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4677(5) 0.8955(5) 0.7288(3) 0.0634(15) Uani 1 1 d . . . . .
H36 H 0.377690 0.894976 0.709579 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5678(5) 0.9253(5) 1.0156(3) 0.0532(12) Uani 1 1 d . . . . .
H37 H 0.611365 0.873943 1.025909 0.064 Uiso 0.75 1 d R U P C 2
O1W O 0.4473(18) 0.5287(14) 0.6087(18) 0.213(8) Uani 0.590(17) 1 d . U P E 2
H1WA H 0.351371 0.512608 0.567416 0.319 Uiso 0.590(17) 1 d R U P E 2
H1WB H 0.469371 0.468199 0.587206 0.319 Uiso 0.590(17) 1 d R U P E 2
O1W' O 0.4292(12) 0.5480(11) 0.5162(13) 0.100(6) Uani 0.410(17) 1 d . U P E 1
H1WC H 0.341873 0.543800 0.465212 0.150 Uiso 0.410(17) 1 d R U P E 1
H1WD H 0.455143 0.492950 0.490252 0.150 Uiso 0.410(17) 1 d R U P E 1


_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 2.474(3) 1_656 ?
Zn1 O2 2.060(2) 1_656 ?
Zn1 O5 2.025(3) . ?
Zn1 O6 2.297(3) . ?
Zn1 N2 2.087(3) . ?
Zn1 N4 2.036(3) . ?
O1 C1 1.245(5) . ?
O2 C1 1.282(5) . ?
O3 H3 0.8400 . ?
O3 C8 1.329(5) . ?
O4 C8 1.196(5) . ?
O5 C21 1.254(6) . ?
O6 C21 1.230(5) . ?
N1 C6 1.414(5) . ?
N1 C12 1.434(5) . ?
N1 C16 1.415(4) . ?
N2 C23 1.344(5) . ?
N2 C26 1.325(5) . ?
N3 H3A 0.8577 . ?
N3 H3B 0.8469 . ?
N3 C27 1.428(8) . ?
N3' H3'A 0.8800 . ?
N3' H3'B 0.8800 . ?
N3' C28 1.436(19) . ?
N4 C33 1.341(5) . ?
N4 C35 1.344(5) . ?
N5 H5A 0.8602 . ?
N5 H5B 0.8598 . ?
N5 C37 1.365(13) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C34 1.507(14) . ?
C1 C2 1.485(5) . ?
C2 C4 1.390(5) . ?
C2 C5 1.390(5) . ?
C3 H3C 0.9500 . ?
C3 C5 1.376(5) . ?
C3 C6 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C7 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.401(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.496(5) . ?
C9 C10 1.383(6) . ?
C9 C14 1.385(6) . ?
C10 H10 0.9500 . ?
C10 C13 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C11 C14 1.391(5) . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C15 C17 1.384(5) . ?
C16 C19 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 C20 1.392(6) . ?
C18 C21 1.498(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C22 C24 1.398(5) . ?
C22 C25 1.381(6) . ?
C22 C29 1.475(5) . ?
C23 H23 0.9500 . ?
C23 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C24 C26 1.373(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.403(6) 2_786 ?
C27 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C30 C31 1.469(5) . ?
C30 C32 1.383(5) . ?
C30 C36 1.383(5) . ?
C31 C34 1.391(6) . ?
C31 C37 1.399(5) . ?
C32 H32 0.9500 . ?
C32 C35 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C36 1.374(6) . ?
C34 H34 0.9299 . ?
C34 C37 1.373(6) 2_677 ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9296 . ?
O1W H1WA 0.9599 . ?
O1W H1WB 0.9601 . ?
O1W' H1WC 0.9599 . ?
O1W' H1WD 0.9596 . ?

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
O2 Zn1 O1 56.89(10) 1_656 1_656 ?
O2 Zn1 O6 159.75(11) 1_656 . ?
O2 Zn1 N2 98.04(11) 1_656 . ?
O5 Zn1 O1 86.85(12) . 1_656 ?
O5 Zn1 O2 101.27(11) . 1_656 ?
O5 Zn1 O6 59.72(12) . . ?
O5 Zn1 N2 100.97(13) . . ?
O5 Zn1 N4 148.06(15) . . ?
O6 Zn1 O1 111.45(13) . 1_656 ?
N2 Zn1 O1 154.88(11) . 1_656 ?
N2 Zn1 O6 92.89(14) . . ?
N4 Zn1 O1 86.81(12) . 1_656 ?
N4 Zn1 O2 101.28(11) . 1_656 ?
N4 Zn1 O6 93.98(12) . . ?
N4 Zn1 N2 97.95(12) . . ?
C1 O1 Zn1 82.3(2) . 1_454 ?
C1 O2 Zn1 100.5(2) . 1_454 ?
C8 O3 H3 109.5 . . ?
C21 O5 Zn1 95.4(3) . . ?
C21 O6 Zn1 83.5(3) . . ?
C6 N1 C12 117.9(3) . . ?
C6 N1 C16 121.0(3) . . ?
C16 N1 C12 118.3(3) . . ?
C23 N2 Zn1 123.1(3) . . ?
C26 N2 Zn1 120.2(2) . . ?
C26 N2 C23 116.7(3) . . ?
H3A N3 H3B 121.8 . . ?
C27 N3 H3A 118.3 . . ?
C27 N3 H3B 119.9 . . ?
H3'A N3' H3'B 120.0 . . ?
C28 N3' H3'A 120.0 . . ?
C28 N3' H3'B 120.0 . . ?
C33 N4 Zn1 123.9(3) . . ?
C33 N4 C35 116.3(3) . . ?
C35 N4 Zn1 119.0(3) . . ?
H5A N5 H5B 120.0 . . ?
C37 N5 H5A 120.7 . . ?
C37 N5 H5B 119.3 . . ?
H6A N6 H6B 120.0 . . ?
C34 N6 H6A 120.1 . . ?
C34 N6 H6B 119.9 . . ?
O1 C1 O2 120.1(3) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 C2 118.8(3) . . ?
C4 C2 C1 119.4(3) . . ?
C4 C2 C5 118.4(3) . . ?
C5 C2 C1 122.2(3) . . ?
C5 C3 H3C 120.1 . . ?
C5 C3 C6 119.9(4) . . ?
C6 C3 H3C 120.1 . . ?
C2 C4 H4 119.6 . . ?
C7 C4 C2 120.7(4) . . ?
C7 C4 H4 119.6 . . ?
C2 C5 H5 119.3 . . ?
C3 C5 C2 121.5(3) . . ?
C3 C5 H5 119.3 . . ?
C3 C6 N1 120.5(4) . . ?
C3 C6 C7 119.3(3) . . ?
C7 C6 N1 120.2(3) . . ?
C4 C7 C6 120.2(4) . . ?
C4 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O3 C8 C9 112.4(4) . . ?
O4 C8 O3 123.7(4) . . ?
O4 C8 C9 123.8(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 C14 120.2(4) . . ?
C14 C9 C8 118.3(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C13 120.1(4) . . ?
C13 C10 H10 119.9 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C14 120.0(4) . . ?
C14 C11 H11 120.0 . . ?
C11 C12 N1 121.3(4) . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 N1 118.1(4) . . ?
C10 C13 C12 119.4(4) . . ?
C10 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C14 C11 119.7(4) . . ?
C9 C14 H14 120.2 . . ?
C11 C14 H14 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C15 H15 120.2 . . ?
C17 C15 C16 119.7(3) . . ?
C15 C16 N1 121.3(3) . . ?
C19 C16 N1 119.3(3) . . ?
C19 C16 C15 119.4(3) . . ?
C15 C17 H17 119.4 . . ?
C18 C17 C15 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C20 118.8(3) . . ?
C17 C18 C21 120.8(4) . . ?
C20 C18 C21 120.4(4) . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C20 H20 119.9 . . ?
C19 C20 C18 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
O5 C21 C18 118.4(4) . . ?
O6 C21 O5 121.3(4) . . ?
O6 C21 C18 120.4(4) . . ?
C24 C22 C29 122.4(4) . . ?
C25 C22 C24 115.9(4) . . ?
C25 C22 C29 121.7(3) . . ?
N2 C23 H23 118.2 . . ?
N2 C23 C25 123.5(4) . . ?
C25 C23 H23 118.2 . . ?
C22 C24 H24 119.8 . . ?
C26 C24 C22 120.4(4) . . ?
C26 C24 H24 119.8 . . ?
C22 C25 H25 119.9 . . ?
C23 C25 C22 120.3(4) . . ?
C23 C25 H25 119.9 . . ?
N2 C26 C24 123.2(4) . . ?
N2 C26 H26 118.4 . . ?
C24 C26 H26 118.4 . . ?
C28 C27 N3 115.7(5) 2_786 . ?
C28 C27 H27 120.3 2_786 . ?
C29 C27 N3 124.4(5) . . ?
C29 C27 H27 120.3 . . ?
C29 C27 C28 119.4(4) . 2_786 ?
C27 C28 N3' 110(2) 2_786 . ?
C27 C28 H28 119.5 2_786 . ?
C29 C28 N3' 127(2) . . ?
C29 C28 C27 121.1(4) . 2_786 ?
C29 C28 H28 119.5 . . ?
C27 C29 C22 121.1(3) . . ?
C27 C29 C28 119.5(4) . . ?
C28 C29 C22 119.4(4) . . ?
C32 C30 C31 120.7(3) . . ?
C36 C30 C31 122.5(4) . . ?
C36 C30 C32 116.7(4) . . ?
C34 C31 C30 121.3(4) . . ?
C34 C31 C37 118.5(4) . . ?
C37 C31 C30 120.1(4) . . ?
C30 C32 H32 120.0 . . ?
C35 C32 C30 120.0(3) . . ?
C35 C32 H32 120.0 . . ?
N4 C33 H33 118.3 . . ?
N4 C33 C36 123.4(4) . . ?
C36 C33 H33 118.3 . . ?
C31 C34 N6 114.5(7) . . ?
C31 C34 H34 119.1 . . ?
C37 C34 N6 119.6(7) 2_677 . ?
C37 C34 C31 121.7(4) 2_677 . ?
C37 C34 H34 119.2 2_677 . ?
N4 C35 C32 123.5(4) . . ?
N4 C35 H35 118.3 . . ?
C32 C35 H35 118.3 . . ?
C30 C36 H36 119.9 . . ?
C33 C36 C30 120.1(4) . . ?
C33 C36 H36 119.9 . . ?
N5 C37 C31 120.3(7) . . ?
N5 C37 C34 117.1(7) . 2_677 ?
C31 C37 H37 120.1 . . ?
C34 C37 C31 119.8(4) 2_677 . ?
C34 C37 H37 120.1 2_677 . ?
H1WA O1W H1WB 109.5 . . ?
H1WC O1W' H1WD 109.5 . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

#====END
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2124402'
loop_
_audit_author_name
_audit_author_address
'Wei-Yin Sun'
;Nanjing University
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-01-29 downloaded from the CCDC.
;

_audit_creation_date             2022-01-26
_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         
'C44 H29 N3 O10 Zn2, 2[H2O], 1[C3H7NO], 2[H2O], 1[C3H7NO]'
_chemical_formula_sum            'C50 H51 N5 O16 Zn2'
_chemical_formula_weight         1108.69
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.5462(9)
_cell_length_b                   23.5999(16)
_cell_length_c                   15.7122(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.621(2)
_cell_angle_gamma                90
_cell_volume                     5194.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1640 before and 0.1111 after correction.
The Ratio of minimum to maximum transmission is 0.7385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11788
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.695
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8676
_reflns_number_total             11788
_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 V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        
;
SAINT V8.40B (Bruker, 2019)
;
_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         1.258
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.126
_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)+(0.1640P)²+2.4426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2639
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58855
 0.41145
2. Restrained distances
 N2-C8 = N4-C29
 1.4 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N2 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
N4 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: N2(0.5) H2A(0.5) H2B(0.5) N4(0.5) H4A(0.5) H4B(0.5) H8(0.5) H29(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
5.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B)
;
_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 0.42552(5) 0.50823(3) 0.91604(5) 0.0449(2) Uani 1 1 d . . . . .
Zn2 Zn 0.57343(5) -0.00769(3) 0.45210(6) 0.0430(2) Uani 1 1 d . . . . .
O1 O 0.5047(2) 0.07706(13) 0.5964(2) 0.0559(9) Uani 1 1 d . . . . .
O2 O 0.6149(3) 0.06575(17) 0.5223(3) 0.0671(11) Uani 1 1 d . . . . .
O3 O 0.7825(3) 0.28135(18) 0.7473(3) 0.0749(12) Uani 1 1 d . . . . .
O4 O 0.5255(2) 0.46064(14) 0.8783(2) 0.0567(8) Uani 1 1 d . . . . .
O5 O 0.6389(3) 0.44636(18) 1.0044(2) 0.0681(11) Uani 1 1 d . . . . .
O6 O 0.5044(3) 0.57700(14) 0.9047(2) 0.0624(10) Uani 1 1 d . . . . .
O7 O 0.6165(3) 0.56407(16) 1.0310(2) 0.0629(10) Uani 1 1 d . . . . .
O8 O 0.7852(3) 0.7783(2) 0.8833(4) 0.0917(15) Uani 1 1 d . . . . .
O9 O 0.5274(2) 0.96090(14) 0.6366(2) 0.0540(8) Uani 1 1 d . . . . .
O10 O 0.6373(3) 0.94799(19) 0.5642(3) 0.0675(11) Uani 1 1 d . . . . .
N1 N 0.6831(3) -0.01254(19) 0.3955(3) 0.0478(10) Uani 1 1 d . . . . .
N2 N 0.8441(14) -0.0051(8) 0.1138(10) 0.163(6) Uani 0.5 1 d D U P A 1
H2A H 0.864117 -0.004080 0.065696 0.195 Uiso 0.5 1 calc R U P A 1
H2B H 0.782624 -0.003328 0.109646 0.195 Uiso 0.5 1 calc R U P A 1
N3 N 0.3155(3) 0.51147(18) 0.8046(3) 0.0501(10) Uani 1 1 d . . . . .
N4 N 0.1743(7) 0.4918(8) 0.4702(10) 0.134(5) Uani 0.5 1 d D U P B 1
H4A H 0.225946 0.506003 0.506738 0.161 Uiso 0.5 1 calc R U P B 1
H4B H 0.175960 0.480035 0.417447 0.161 Uiso 0.5 1 calc R U P B 1
C1 C 0.7628(4) 0.0131(3) 0.4323(5) 0.0773(18) Uani 1 1 d . U . . .
H1 H 0.770140 0.031065 0.487889 0.093 Uiso 1 1 calc R U . . .
C2 C 0.8368(5) 0.0152(4) 0.3937(6) 0.085(2) Uani 1 1 d . U . . .
H2 H 0.890630 0.038164 0.419553 0.102 Uiso 1 1 calc R U . . .
C3 C 0.8353(4) -0.0145(3) 0.3199(5) 0.0658(16) Uani 1 1 d . . . . .
C4 C 0.7506(4) -0.0382(3) 0.2775(4) 0.0697(16) Uani 1 1 d . . . . .
H4 H 0.741959 -0.055470 0.221297 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6765(3) -0.0368(2) 0.3179(4) 0.0617(14) Uani 1 1 d . . . . .
H5 H 0.617695 -0.054270 0.288240 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9210(4) -0.0145(3) 0.2841(5) 0.0703(13) Uani 1 1 d . U . . .
C7 C 1.0087(7) -0.0111(4) 0.3275(8) 0.108(2) Uani 1 1 d . U . . .
H7 H 1.018107 -0.009268 0.389671 0.130 Uiso 1 1 calc R U . . .
C8 C 0.9102(7) -0.0097(4) 0.1970(7) 0.104(2) Uani 1 1 d D U . . .
H8 H 0.849381 -0.005695 0.155688 0.125 Uiso 0.5 1 calc R U P A 2
C9 C 0.5801(3) 0.0912(2) 0.5762(3) 0.0477(10) Uani 1 1 d . . . . .
C10 C 0.6323(3) 0.14144(19) 0.6218(3) 0.0456(9) Uani 1 1 d . . . . .
C11 C 0.7174(3) 0.1587(2) 0.6069(4) 0.0600(14) Uani 1 1 d . . . . .
H11 H 0.742600 0.138122 0.566346 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7663(3) 0.2049(2) 0.6495(4) 0.0642(14) Uani 1 1 d . . . . .
H12 H 0.825652 0.215433 0.639651 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7290(3) 0.2357(2) 0.7065(4) 0.0567(12) Uani 1 1 d . . . . .
C14 C 0.6461(4) 0.2184(2) 0.7244(4) 0.0648(14) Uani 1 1 d . . . . .
H14 H 0.622550 0.238350 0.766704 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5972(3) 0.1726(2) 0.6814(3) 0.0533(11) Uani 1 1 d . . . . .
H15 H 0.538525 0.161923 0.692479 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7402(3) 0.3212(2) 0.7895(4) 0.0569(12) Uani 1 1 d . . . . .
C17 C 0.6674(4) 0.3547(2) 0.7406(4) 0.0597(12) Uani 1 1 d . . . . .
H17 H 0.647081 0.351355 0.678049 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6238(3) 0.3940(2) 0.7848(3) 0.0520(11) Uani 1 1 d . . . . .
H18 H 0.573010 0.416993 0.751893 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6541(3) 0.39925(19) 0.8752(3) 0.0520(11) Uani 1 1 d . . . . .
C20 C 0.7328(5) 0.3679(3) 0.9221(4) 0.0763(17) Uani 1 1 d . . . . .
H20 H 0.757780 0.373309 0.983975 0.092 Uiso 1 1 calc R U . . .
C21 C 0.7749(4) 0.3283(3) 0.8775(4) 0.0744(17) Uani 1 1 d . . . . .
H21 H 0.827903 0.306428 0.909320 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6031(3) 0.4384(2) 0.9226(3) 0.0513(11) Uani 1 1 d . . . . .
C23 C 0.3237(3) 0.5326(2) 0.7272(3) 0.0526(11) Uani 1 1 d . . . . .
H23 H 0.382476 0.549076 0.724381 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2484(3) 0.5308(3) 0.6521(3) 0.0598(13) Uani 1 1 d . . . . .
H24 H 0.256516 0.544493 0.597756 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1594(4) 0.5087(2) 0.6552(4) 0.0558(14) Uani 1 1 d . . . . .
C26 C 0.1512(4) 0.4897(4) 0.7367(4) 0.087(3) Uani 1 1 d . . . . .
H26 H 0.091310 0.476741 0.742572 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2306(5) 0.4896(3) 0.8096(5) 0.087(2) Uani 1 1 d . . . . .
H27 H 0.225533 0.473946 0.863836 0.105 Uiso 1 1 calc R U . . .
C28 C 0.0787(4) 0.5047(3) 0.5749(4) 0.0740(16) Uani 1 1 d . U . . .
C29 C 0.0898(5) 0.4880(4) 0.4957(5) 0.098(2) Uani 1 1 d D U . . .
H29 H 0.151568 0.477253 0.492163 0.117 Uiso 0.5 1 calc R U P B 2
C30 C -0.0116(5) 0.5141(4) 0.5832(5) 0.0917(19) Uani 1 1 d . U . . .
H30 H -0.022214 0.521811 0.639187 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5805(3) 0.5903(2) 0.9607(3) 0.0491(10) Uani 1 1 d . . . . .
C32 C 0.6335(3) 0.6404(2) 0.9403(3) 0.0515(11) Uani 1 1 d . . . . .
C33 C 0.5967(4) 0.6706(2) 0.8626(4) 0.0700(16) Uani 1 1 d . . . . .
H33 H 0.537217 0.659870 0.823595 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6469(5) 0.7171(3) 0.8415(4) 0.0785(18) Uani 1 1 d . . . . .
H34 H 0.622781 0.736702 0.787293 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7311(4) 0.7340(2) 0.8994(4) 0.0650(13) Uani 1 1 d . . . . .
C36 C 0.7686(4) 0.7038(3) 0.9753(4) 0.0722(16) Uani 1 1 d . . . . .
H36 H 0.828140 0.714728 1.013952 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7202(4) 0.6573(2) 0.9962(4) 0.0628(13) Uani 1 1 d . . . . .
H37 H 0.746812 0.636862 1.049190 0.075 Uiso 1 1 calc R U . . .
C38 C 0.7390(4) 0.8193(3) 0.8210(5) 0.0722(15) Uani 1 1 d . . . . .
C39 C 0.6676(4) 0.8512(3) 0.8360(4) 0.0735(16) Uani 1 1 d . . . . .
H39 H 0.647441 0.846021 0.888174 0.088 Uiso 1 1 calc R U . . .
C40 C 0.6247(4) 0.8913(2) 0.7744(4) 0.0604(13) Uani 1 1 d . . . . .
H40 H 0.573462 0.913260 0.783580 0.072 Uiso 1 1 calc R U . . .
C41 C 0.6553(3) 0.9001(2) 0.6989(3) 0.0535(11) Uani 1 1 d . . . . .
C42 C 0.7331(4) 0.8689(3) 0.6899(4) 0.0770(18) Uani 1 1 d . . . . .
H42 H 0.756992 0.875319 0.640040 0.092 Uiso 1 1 calc R U . . .
C43 C 0.7757(5) 0.8296(3) 0.7507(5) 0.0830(19) Uani 1 1 d . . . . .
H43 H 0.830167 0.809421 0.744704 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6030(3) 0.9396(2) 0.6278(3) 0.0480(10) 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 Zn1 2.9544(12) 3_667 ?
Zn1 O4 2.048(4) . ?
Zn1 O5 2.054(4) 3_667 ?
Zn1 O6 2.023(4) . ?
Zn1 O7 2.062(4) 3_667 ?
Zn1 N3 2.031(4) . ?
Zn2 Zn2 2.9484(12) 3_656 ?
Zn2 O1 2.021(3) 3_656 ?
Zn2 O2 2.056(4) . ?
Zn2 O9 2.053(4) 3_666 ?
Zn2 O10 2.043(4) 1_545 ?
Zn2 N1 2.028(4) . ?
O1 C9 1.266(5) . ?
O2 C9 1.251(5) . ?
O3 C13 1.381(6) . ?
O3 C16 1.387(6) . ?
O4 C22 1.270(5) . ?
O5 C22 1.264(5) . ?
O6 C31 1.254(5) . ?
O7 C31 1.251(5) . ?
O8 C35 1.374(7) . ?
O8 C38 1.411(7) . ?
O9 C44 1.251(5) . ?
O10 C44 1.247(5) . ?
N1 C1 1.297(7) . ?
N1 C5 1.327(7) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C8 1.403(5) . ?
N3 C23 1.351(7) . ?
N3 C27 1.359(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C29 1.396(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(10) . ?
C3 C4 1.353(8) . ?
C3 C6 1.501(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.276(12) . ?
C6 C8 1.339(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.337(14) 2_755 ?
C8 H8 0.9500 . ?
C9 C10 1.484(6) . ?
C10 C11 1.381(6) . ?
C10 C15 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(7) . ?
C13 C14 1.372(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(7) . ?
C16 C21 1.348(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(6) . ?
C19 C20 1.395(7) . ?
C19 C22 1.502(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(8) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(8) . ?
C25 C26 1.392(10) . ?
C25 C28 1.477(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.356(11) . ?
C28 C30 1.372(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.440(9) 3_566 ?
C30 H30 0.9500 . ?
C31 C32 1.493(7) . ?
C32 C33 1.391(7) . ?
C32 C37 1.388(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(8) . ?
C35 C36 1.369(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.353(8) . ?
C38 C43 1.372(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(6) . ?
C41 C42 1.389(7) . ?
C41 C44 1.496(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(9) . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 Zn1 77.26(9) . 3_667 ?
O4 Zn1 O5 159.80(13) . 3_667 ?
O4 Zn1 O7 88.50(16) . 3_667 ?
O5 Zn1 Zn1 82.55(10) 3_667 3_667 ?
O5 Zn1 O7 87.29(17) 3_667 3_667 ?
O6 Zn1 Zn1 83.52(10) . 3_667 ?
O6 Zn1 O4 87.18(15) . . ?
O6 Zn1 O5 89.86(18) . 3_667 ?
O6 Zn1 O7 159.42(14) . 3_667 ?
O6 Zn1 N3 103.18(16) . . ?
O7 Zn1 Zn1 75.90(10) 3_667 3_667 ?
N3 Zn1 Zn1 173.29(14) . 3_667 ?
N3 Zn1 O4 103.14(16) . . ?
N3 Zn1 O5 97.00(17) . 3_667 ?
N3 Zn1 O7 97.39(17) . 3_667 ?
O1 Zn2 Zn2 83.15(8) 3_656 3_656 ?
O1 Zn2 O2 159.89(13) 3_656 . ?
O1 Zn2 O9 87.33(15) 3_656 3_666 ?
O1 Zn2 O10 89.37(17) 3_656 1_545 ?
O1 Zn2 N1 102.60(15) 3_656 . ?
O2 Zn2 Zn2 76.75(9) . 3_656 ?
O9 Zn2 Zn2 78.28(9) 3_666 3_656 ?
O9 Zn2 O2 87.92(17) 3_666 . ?
O10 Zn2 Zn2 81.19(10) 1_545 3_656 ?
O10 Zn2 O2 88.25(18) 1_545 . ?
O10 Zn2 O9 159.45(13) 1_545 3_666 ?
N1 Zn2 Zn2 173.96(14) . 3_656 ?
N1 Zn2 O2 97.51(16) . . ?
N1 Zn2 O9 103.61(16) . 3_666 ?
N1 Zn2 O10 96.91(17) . 1_545 ?
C9 O1 Zn2 123.8(3) . 3_656 ?
C9 O2 Zn2 130.9(3) . . ?
C13 O3 C16 119.0(4) . . ?
C22 O4 Zn1 131.6(3) . . ?
C22 O5 Zn1 124.4(3) . 3_667 ?
C31 O6 Zn1 123.6(3) . . ?
C31 O7 Zn1 131.8(3) . 3_667 ?
C35 O8 C38 117.5(5) . . ?
C44 O9 Zn2 129.1(3) . 3_666 ?
C44 O10 Zn2 125.8(3) . 1_565 ?
C1 N1 Zn2 119.5(4) . . ?
C1 N1 C5 116.5(4) . . ?
C5 N1 Zn2 123.8(3) . . ?
H2A N2 H2B 120.0 . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
C23 N3 Zn1 123.4(4) . . ?
C23 N3 C27 119.7(5) . . ?
C27 N3 Zn1 117.0(4) . . ?
H4A N4 H4B 120.0 . . ?
C29 N4 H4A 120.0 . . ?
C29 N4 H4B 120.0 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(7) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(7) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 116.1(6) . . ?
C2 C3 C6 119.9(6) . . ?
C4 C3 C6 123.6(6) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 127.6(8) . . ?
C7 C6 C8 111.6(8) . . ?
C8 C6 C3 120.2(8) . . ?
C6 C7 H7 113.6 . . ?
C6 C7 C8 132.8(11) . 2_755 ?
C8 C7 H7 113.6 2_755 . ?
C6 C8 N2 145.2(14) . . ?
C6 C8 H8 122.5 . . ?
C7 C8 N2 99.8(14) 2_755 . ?
C7 C8 C6 114.9(9) 2_755 . ?
C7 C8 H8 122.5 2_755 . ?
O1 C9 C10 117.0(4) . . ?
O2 C9 O1 125.4(4) . . ?
O2 C9 C10 117.6(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 C15 117.7(4) . . ?
C15 C10 C9 121.0(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 O3 116.3(4) . . ?
C14 C13 O3 123.5(5) . . ?
C14 C13 C12 120.0(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 O3 119.7(5) . . ?
C21 C16 O3 118.9(5) . . ?
C21 C16 C17 121.4(5) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.9(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 C22 120.3(4) . . ?
C20 C19 C22 120.6(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.1(5) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O4 C22 C19 117.9(4) . . ?
O5 C22 O4 124.0(5) . . ?
O5 C22 C19 118.2(4) . . ?
N3 C23 H23 119.5 . . ?
N3 C23 C24 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C28 121.4(6) . . ?
C26 C25 C24 117.3(5) . . ?
C26 C25 C28 121.3(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
N3 C27 C26 121.2(6) . . ?
N3 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C25 122.6(7) . . ?
C29 C28 C30 119.2(6) . . ?
C30 C28 C25 118.0(6) . . ?
N4 C29 C30 107.9(9) . 3_566 ?
C28 C29 N4 125.3(10) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(7) . 3_566 ?
C30 C29 H29 118.7 3_566 . ?
C28 C30 C29 117.8(7) . 3_566 ?
C28 C30 H30 121.1 . . ?
C29 C30 H30 121.1 3_566 . ?
O6 C31 C32 117.2(4) . . ?
O7 C31 O6 125.2(5) . . ?
O7 C31 C32 117.6(4) . . ?
C33 C32 C31 119.7(4) . . ?
C37 C32 C31 121.7(4) . . ?
C37 C32 C33 118.5(5) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 O8 123.5(5) . . ?
C36 C35 O8 116.3(5) . . ?
C36 C35 C34 120.1(6) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.6(5) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 O8 120.3(6) . . ?
C39 C38 C43 121.7(6) . . ?
C43 C38 O8 117.6(6) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 118.9(6) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C44 121.0(4) . . ?
C42 C41 C40 117.8(5) . . ?
C42 C41 C44 121.1(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 H43 120.5 . . ?
C42 C43 C38 119.0(6) . . ?
C42 C43 H43 120.5 . . ?
O9 C44 C41 116.9(4) . . ?
O10 C44 O9 125.3(5) . . ?
O10 C44 C41 117.8(4) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 466 electrons were 
found in a volume of 2105Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[H2O], 1[C3H7NO], 2[H2O], 1[C3H7NO] per Asymmetric Unit 
which account for 480 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 0.000 0.249 0.081 1053 233 '8 H2O,4 DMF'
2 0.000 0.751 -0.096 1052 233 '8 H2O,4 DMF'

_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 0.58855
2 0.41145


#====END
