# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_pm
_database_code_depnum_ccdc_archive 'CCDC 1858337'
loop_
_audit_author_name
_audit_author_address
'Jingjing Yan'
;Worcester Polytechnic Institute
United States of America
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N6 O8 Zn2'
_chemical_formula_sum            'C42 H34 N6 O8 Zn2'
_chemical_formula_weight         881.53
_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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.730(3)
_cell_length_b                   15.100(3)
_cell_length_c                   10.023(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.21(3)
_cell_angle_gamma                90
_cell_volume                     2078.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.213
_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_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.058
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1825
_reflns_number_total             2357
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     865
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.939
_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)+(0.0844P)²+0.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C16-C17 = C16A-C17A
 1.55 with sigma of 0.02
3. Restrained planarity
 N1, C11, C12, C13, C14, C15, C16
 with sigma of 0.1
 N1A, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma of 0.1
 N2, C21, C22, C23, C24, C25, C26, N3
 with sigma of 0.1
 N2A, C21A, C22A, C23A, C24A, C25A, C26A, N3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N1) = Uanis(N1A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{Zn1, N1A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, N2A, C21A, C22A, C23A,
C24A, C25A, C26A, N3A} sigma for 1-2: 0.01, 1-3: 0.04
as
{Zn1, N1, C11, C12, C13, C14, C15, C16, C17, N2, C21, C22, C23, C24, C25, C26,
N3}
7. Others
 Sof(N1A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=
 Sof(H17C)=Sof(H17D)=Sof(N2A)=Sof(H2A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(N3A)=0.5*(1-
 FVAR(2))
 Sof(N1)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(N2)=Sof(H2)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=Sof(N3)=0.5*FVAR(2)
8.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C16A(H16C,H16D), C17A(H17C,H17D)
8.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), N2(H2), C23(H23), C24(H24), C25(H25),
 C26(H26), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), N2A(H2A), C23A(H23A),
  C24A(H24A), C25A(H25A), C26A(H26A), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.05302(4) 0.5000 0.16979(7) 0.0165(2) Uani 1 2 d DS TU P . .
N1 N 0.1285(12) 0.496(2) 0.4001(7) 0.0232(14) Uani 0.310(8) 1 d D U . A -1
C11 C 0.0909(12) 0.4707(11) 0.4854(15) 0.033(5) Uani 0.310(8) 1 d D U . A -1
H11 H 0.0266 0.4515 0.4359 0.040 Uiso 0.310(8) 1 calc R . . A -1
C12 C 0.1397(11) 0.4706(11) 0.6434(14) 0.037(5) Uani 0.310(8) 1 d D U . A -1
H12 H 0.1066 0.4552 0.6957 0.045 Uiso 0.310(8) 1 calc R . . A -1
C13 C 0.2321(18) 0.492(4) 0.7201(14) 0.046(5) Uani 0.310(8) 1 d D U . A -1
C14 C 0.2735(11) 0.5286(13) 0.6316(15) 0.054(6) Uani 0.310(8) 1 d D U . A -1
H14 H 0.3361 0.5522 0.6796 0.064 Uiso 0.310(8) 1 calc R . . A -1
C15 C 0.2185(10) 0.5278(12) 0.4749(15) 0.045(6) Uani 0.310(8) 1 d D U . A -1
H15 H 0.2458 0.5509 0.4183 0.054 Uiso 0.310(8) 1 calc R . . A -1
C16 C 0.285(2) 0.482(3) 0.8914(16) 0.047(6) Uani 0.310(8) 1 d D U . A -1
H16A H 0.3069 0.4209 0.9182 0.057 Uiso 0.310(8) 1 calc R . . A -1
H16B H 0.2415 0.4953 0.9312 0.057 Uiso 0.310(8) 1 calc R . . A -1
C17 C 0.373(2) 0.544(2) 0.9630(19) 0.043(6) Uani 0.310(8) 1 d D U . A -1
H17A H 0.4198 0.5279 0.9303 0.052 Uiso 0.310(8) 1 calc R . . A -1
H17B H 0.3525 0.6047 0.9317 0.052 Uiso 0.310(8) 1 calc R . . A -1
N2 N 0.4187(15) 0.5356(14) 1.1346(19) 0.061(6) Uani 0.310(8) 1 d D U . A -1
H2 H 0.4053 0.4894 1.1710 0.073 Uiso 0.310(8) 1 calc R . . A -1
C21 C 0.4761(11) 0.5933(12) 1.2283(18) 0.056(5) Uani 0.310(8) 1 d D U . A -1
C22 C 0.5032(11) 0.5901(12) 1.3771(18) 0.055(4) Uani 0.310(8) 1 d D U . A -1
C23 C 0.5617(13) 0.6542(12) 1.475(2) 0.068(5) Uani 0.310(8) 1 d D U . A -1
H23 H 0.5760 0.6524 1.5763 0.082 Uiso 0.310(8) 1 calc R . . A -1
C24 C 0.6003(13) 0.7214(13) 1.428(2) 0.066(5) Uani 0.310(8) 1 d D U . A -1
H24 H 0.6419 0.7629 1.4976 0.080 Uiso 0.310(8) 1 calc R . . A -1
C25 C 0.5791(12) 0.7261(12) 1.291(2) 0.055(4) Uani 0.310(8) 1 d D U . A -1
H25 H 0.6085 0.7704 1.2636 0.066 Uiso 0.310(8) 1 calc R . . A -1
C26 C 0.5176(12) 0.6723(12) 1.183(2) 0.050(4) Uani 0.310(8) 1 d D U . A -1
H26 H 0.4999 0.6823 1.0808 0.060 Uiso 0.310(8) 1 calc R . . A -1
N3 N 0.4670(16) 0.5173(17) 1.423(2) 0.084(9) Uani 0.310(8) 1 d D U . A -1
N1A N 0.1265(19) 0.503(3) 0.4003(9) 0.0232(14) Uani 0.190(8) 1 d D U . A -2
C11A C 0.1067(18) 0.448(2) 0.483(2) 0.034(6) Uani 0.190(8) 1 d D U . A -2
H11A H 0.0555 0.4085 0.4327 0.040 Uiso 0.190(8) 1 calc R . . A -2
C12A C 0.1574(19) 0.446(2) 0.641(2) 0.049(8) Uani 0.190(8) 1 d D U . A -2
H12A H 0.1384 0.4057 0.6917 0.059 Uiso 0.190(8) 1 calc R . . A -2
C13A C 0.231(3) 0.498(5) 0.722(2) 0.046(7) Uani 0.190(8) 1 d D U . A -2
C14A C 0.2520(14) 0.5631(16) 0.636(2) 0.029(5) Uani 0.190(8) 1 d D U . A -2
H14A H 0.2999 0.6059 0.6844 0.035 Uiso 0.190(8) 1 calc R . . A -2
C15A C 0.1985(14) 0.5594(16) 0.479(2) 0.027(5) Uani 0.190(8) 1 d D U . A -2
H15A H 0.2138 0.5997 0.4233 0.033 Uiso 0.190(8) 1 calc R . . A -2
C16A C 0.288(4) 0.483(4) 0.892(2) 0.041(7) Uani 0.190(8) 1 d D U . A -2
H16C H 0.3198 0.4251 0.9111 0.050 Uiso 0.190(8) 1 calc R . . A -2
H16D H 0.2446 0.4825 0.9338 0.050 Uiso 0.190(8) 1 calc R . . A -2
C17A C 0.366(3) 0.555(3) 0.970(2) 0.036(6) Uani 0.190(8) 1 d D U . A -2
H17C H 0.4056 0.5597 0.9208 0.043 Uiso 0.190(8) 1 calc R . . A -2
H17D H 0.3350 0.6112 0.9629 0.043 Uiso 0.190(8) 1 calc R . . A -2
N2A N 0.429(2) 0.529(2) 1.136(2) 0.040(5) Uani 0.190(8) 1 d D U . A -2
H2A H 0.4148 0.4799 1.1654 0.047 Uiso 0.190(8) 1 calc R . . A -2
C21A C 0.5002(15) 0.5735(16) 1.235(2) 0.043(5) Uani 0.190(8) 1 d D U . A -2
C22A C 0.5478(17) 0.5589(17) 1.386(2) 0.055(6) Uani 0.190(8) 1 d D U . A -2
C23A C 0.6291(19) 0.6062(18) 1.482(3) 0.061(7) Uani 0.190(8) 1 d D U . A -2
H23A H 0.6671 0.5870 1.5824 0.073 Uiso 0.190(8) 1 calc R . . A -2
C24A C 0.656(2) 0.6817(19) 1.435(3) 0.069(7) Uani 0.190(8) 1 d D U . A -2
H24A H 0.7070 0.7173 1.5038 0.083 Uiso 0.190(8) 1 calc R . . A -2
C25A C 0.6112(17) 0.7003(18) 1.297(3) 0.048(5) Uani 0.190(8) 1 d D U . A -2
H25A H 0.6274 0.7532 1.2669 0.057 Uiso 0.190(8) 1 calc R . . A -2
C26A C 0.5419(17) 0.6520(17) 1.188(3) 0.042(6) Uani 0.190(8) 1 d D U . A -2
H26A H 0.5191 0.6651 1.0850 0.051 Uiso 0.190(8) 1 calc R . . A -2
N3A N 0.507(2) 0.490(3) 1.434(4) 0.079(14) Uani 0.190(8) 1 d D U . A -2
O2 O 0.0501(2) 0.5927(2) -0.1293(3) 0.0396(7) Uani 1 1 d . U . . .
O1 O 0.1284(2) 0.5928(2) 0.1243(3) 0.0387(7) Uani 1 1 d . U . . .
C2 C 0.1842(3) 0.6881(3) -0.0022(5) 0.0269(9) Uani 1 1 d . U . . .
C1 C 0.1153(3) 0.6193(2) -0.0016(5) 0.0262(8) Uani 1 1 d . U . . .
C4 C 0.3288(3) 0.7742(3) 0.1342(5) 0.0396(11) Uani 1 1 d . U . . .
H4 H 0.3824 0.7904 0.2264 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2647(3) 0.7129(3) 0.1338(5) 0.0377(11) Uani 1 1 d . U . . .
H3 H 0.2752 0.6878 0.2254 0.045 Uiso 1 1 calc R . . . .


_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 2.9708(16) 5_565 ?
Zn1 N1 2.016(6) . ?
Zn1 N1A 2.017(8) . ?
Zn1 O2 2.029(3) 2 ?
Zn1 O2 2.029(3) 5_565 ?
Zn1 O1 2.026(3) 6_565 ?
Zn1 O1 2.026(3) . ?
N1 C11 1.311(18) . ?
N1 C15 1.329(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.31(2) . ?
C13 C14 1.44(3) . ?
C13 C16 1.507(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(14) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.532(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2 1.512(16) . ?
N2 H2 0.8600 . ?
N2 C21 1.276(14) . ?
C21 C22 1.337(18) . ?
C21 C26 1.534(17) . ?
C22 C23 1.364(19) . ?
C22 N3 1.42(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.240(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.324(17) . ?
C26 H26 0.9300 . ?
N1A C11A 1.312(19) . ?
N1A C15A 1.33(2) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.381(15) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.31(2) . ?
C13A C14A 1.44(3) . ?
C13A C16A 1.507(13) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.376(15) . ?
C15A H15A 0.9300 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.532(12) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A N2A 1.513(17) . ?
N2A H2A 0.8600 . ?
N2A C21A 1.275(15) . ?
C21A C22A 1.340(19) . ?
C21A C26A 1.538(18) . ?
C22A C23A 1.37(2) . ?
C22A N3A 1.42(2) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.38(2) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.24(2) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.324(18) . ?
C26A H26A 0.9300 . ?
O2 Zn1 2.029(3) 5_565 ?
O2 C1 1.253(5) . ?
O1 C1 1.242(5) . ?
C2 C1 1.503(5) . ?
C2 C4 1.361(6) 7_565 ?
C2 C3 1.385(5) . ?
C4 C2 1.361(6) 7_565 ?
C4 H4 0.9300 . ?
C4 C3 1.367(6) . ?
C3 H3 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
N1 Zn1 Zn1 177.6(9) . 5_565 ?
N1 Zn1 O2 100.0(7) . 5_565 ?
N1 Zn1 O2 102.6(8) . 2 ?
N1 Zn1 O1 98.8(8) . 6_565 ?
N1 Zn1 O1 101.4(7) . . ?
N1A Zn1 Zn1 178.7(9) . 5_565 ?
N1A Zn1 O2 101.5(7) . 5_565 ?
N1A Zn1 O2 99.8(14) . 2 ?
N1A Zn1 O1 99.9(7) . . ?
N1A Zn1 O1 101.5(14) . 6_565 ?
O2 Zn1 Zn1 79.84(9) 2 5_565 ?
O2 Zn1 Zn1 79.84(9) 5_565 5_565 ?
O2 Zn1 O2 87.30(18) 5_565 2 ?
O1 Zn1 Zn1 78.78(9) . 5_565 ?
O1 Zn1 Zn1 78.78(9) 6_565 5_565 ?
O1 Zn1 O2 88.62(13) 6_565 5_565 ?
O1 Zn1 O2 88.62(13) . 2 ?
O1 Zn1 O2 158.61(13) 6_565 2 ?
O1 Zn1 O2 158.62(13) . 5_565 ?
O1 Zn1 O1 87.56(18) 6_565 . ?
C11 N1 Zn1 123.7(12) . . ?
C11 N1 C15 115.6(10) . . ?
C15 N1 Zn1 120.3(12) . . ?
N1 C11 H11 117.5 . . ?
N1 C11 C12 124.9(12) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(14) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 115.9(11) . . ?
C12 C13 C16 119(2) . . ?
C14 C13 C16 125.1(18) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(13) . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 123.4(12) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C13 C16 H16A 109.7 . . ?
C13 C16 H16B 109.7 . . ?
C13 C16 C17 110.0(17) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N2 C17 C16 107.4(14) . . ?
N2 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
C17 N2 H2 118.2 . . ?
C21 N2 C17 123.5(14) . . ?
C21 N2 H2 118.2 . . ?
N2 C21 C22 121.6(15) . . ?
N2 C21 C26 124.2(14) . . ?
C22 C21 C26 114.2(13) . . ?
C21 C22 C23 120.8(15) . . ?
C21 C22 N3 115.6(15) . . ?
C23 C22 N3 123.6(15) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(16) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(18) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 117.7 . . ?
C24 C25 C26 124.6(17) . . ?
C26 C25 H25 117.7 . . ?
C21 C26 H26 120.7 . . ?
C25 C26 C21 118.6(14) . . ?
C25 C26 H26 120.7 . . ?
C11A N1A Zn1 122.2(16) . . ?
C11A N1A C15A 115.4(13) . . ?
C15A N1A Zn1 122.5(15) . . ?
N1A C11A H11A 118.0 . . ?
N1A C11A C12A 123.9(18) . . ?
C12A C11A H11A 118.0 . . ?
C11A C12A H12A 118.8 . . ?
C13A C12A C11A 122.3(18) . . ?
C13A C12A H12A 118.8 . . ?
C12A C13A C14A 115.6(14) . . ?
C12A C13A C16A 118(2) . . ?
C14A C13A C16A 127(2) . . ?
C13A C14A H14A 121.1 . . ?
C15A C14A C13A 117.8(18) . . ?
C15A C14A H14A 121.1 . . ?
N1A C15A C14A 124.8(17) . . ?
N1A C15A H15A 117.6 . . ?
C14A C15A H15A 117.6 . . ?
C13A C16A H16C 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A C17A 110.8(19) . . ?
H16C C16A H16D 108.1 . . ?
C17A C16A H16C 109.5 . . ?
C17A C16A H16D 109.5 . . ?
C16A C17A H17C 110.1 . . ?
C16A C17A H17D 110.1 . . ?
H17C C17A H17D 108.4 . . ?
N2A C17A C16A 108.0(17) . . ?
N2A C17A H17C 110.1 . . ?
N2A C17A H17D 110.1 . . ?
C17A N2A H2A 117.5 . . ?
C21A N2A C17A 125.0(18) . . ?
C21A N2A H2A 117.5 . . ?
N2A C21A C22A 126.0(18) . . ?
N2A C21A C26A 121.1(17) . . ?
C22A C21A C26A 112.9(16) . . ?
C21A C22A C23A 121.6(18) . . ?
C21A C22A N3A 113.8(18) . . ?
C23A C22A N3A 124.5(19) . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 122(2) . . ?
C24A C23A H23A 119.0 . . ?
C23A C24A H24A 121.1 . . ?
C25A C24A C23A 118(2) . . ?
C25A C24A H24A 121.1 . . ?
C24A C25A H25A 117.0 . . ?
C24A C25A C26A 126(2) . . ?
C26A C25A H25A 117.0 . . ?
C21A C26A H26A 120.9 . . ?
C25A C26A C21A 118.2(17) . . ?
C25A C26A H26A 120.9 . . ?
C1 O2 Zn1 127.0(3) . 5_565 ?
C1 O1 Zn1 128.8(3) . . ?
C4 C2 C1 121.7(4) 7_565 . ?
C4 C2 C3 118.4(4) 7_565 . ?
C3 C2 C1 119.8(4) . . ?
O2 C1 C2 116.7(4) . . ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 117.7(3) . . ?
C2 C4 H4 119.3 7_565 . ?
C2 C4 C3 121.3(4) 7_565 . ?
C3 C4 H4 119.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT088_ALERT_3_B           
;
PROBLEM: Poor Data / Parameter Ratio 6.85
RESPONSE: Many restraints were imposed on the structure due to high disorder, and 
each restraint can be treated as a data point.
;

_vrf_PLAT213_ALERT_2_B           
;
PROBLEM: Atom C26A has ADP max/min Ratio 4.3
RESPONSE:  The structure has severe disorders in framework. The alert level B arises 
due to the disorders in the crystal lattice. 
;
####################################################################### 
# 
# 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_Shawn260_0m
_database_code_depnum_ccdc_archive 'CCDC 1858338'
loop_
_audit_author_name
_audit_author_address
'Jingjing Yan'
;Worcester Polytechnic Institute
United States of America
;
_audit_update_record             
;
2018-07-26 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H19 N3 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C28 H26 N4 O5 Zn'
_chemical_formula_weight         563.94
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.1475(19)
_cell_length_b                   15.602(2)
_cell_length_c                   14.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.566(8)
_cell_angle_gamma                90
_cell_volume                     2724.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8722
_exptl_absorpt_correction_T_min  0.4254
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3747
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1169.7379
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39345
_diffrn_reflns_theta_full        33.1271
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.41
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8084
_reflns_number_total             10334
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.8556
_refine_diff_density_min         -0.8047
_refine_diff_density_rms         0.0893
_refine_ls_d_res_high            0.6503
_refine_ls_d_res_low             8.4557
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     345
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.0594
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0994
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
2.c Idealised Me refined as rotating group:
 C102(H10a,H10b,H10c), C101(H10d,H10e,H10f)
;
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_refinement_flags_posn
Zn1 Zn 0.123971(13) 0.490250(10) 0.520529(11) 0.02171(5) Uani 1.000000 .
O1 O 0.11184(12) 0.55416(11) 0.39856(10) 0.0520(4) Uani 1.000000 .
O2 O 0.10025(12) 0.60578(8) 0.57985(11) 0.0503(4) Uani 1.000000 .
O3 O 0.08342(12) 0.37824(9) 0.45214(12) 0.0560(4) Uani 1.000000 .
O4 O 0.07205(12) 0.43691(11) 0.63328(10) 0.0558(4) Uani 1.000000 .
N1 N 0.29070(11) 0.47385(8) 0.55993(10) 0.0299(3) Uani 1.000000 .
N2 N 0.64910(15) 0.48933(12) 0.82955(12) 0.0474(4) Uani 1.000000 .
H2 H 0.61294(15) 0.53433(12) 0.84122(12) 0.0569(5) Uiso 1.000000 R
C100 C 0.03013(12) 0.85489(10) 0.77707(10) 0.0279(3) Uani 1.000000 .
C1 C 0.35118(16) 0.53216(12) 0.61266(15) 0.0464(5) Uani 1.000000 .
H1 H 0.31705(16) 0.58311(12) 0.62556(15) 0.0557(6) Uiso 1.000000 R
C2 C 0.46287(17) 0.52011(14) 0.64913(17) 0.0523(5) Uani 1.000000 .
H2a H 0.50214(17) 0.56280(14) 0.68525(17) 0.0627(6) Uiso 1.000000 R
C3 C 0.51609(14) 0.44513(12) 0.63212(12) 0.0371(4) Uani 1.000000 .
C4 C 0.63719(15) 0.42632(15) 0.67047(14) 0.0453(4) Uani 1.000000 .
H4a H 0.64166(15) 0.36912(15) 0.69687(14) 0.0544(5) Uiso 1.000000 R
H4b H 0.67851(15) 0.42585(15) 0.61897(14) 0.0544(5) Uiso 1.000000 R
C5 C 0.69524(15) 0.48801(14) 0.74421(14) 0.0448(4) Uani 1.000000 .
H5a H 0.69108(15) 0.54539(14) 0.71826(14) 0.0538(5) Uiso 1.000000 R
H5b H 0.77352(15) 0.47249(14) 0.75889(14) 0.0538(5) Uiso 1.000000 R
C6 C 0.65898(14) 0.42405(12) 0.89286(13) 0.0386(4) Uani 1.000000 .
C7 C 0.72850(16) 0.35234(14) 0.88775(15) 0.0477(5) Uani 1.000000 .
H7 H 0.76971(16) 0.34855(14) 0.83954(15) 0.0573(5) Uiso 1.000000 R
C8 C 0.73623(18) 0.28813(15) 0.95277(18) 0.0571(6) Uani 1.000000 .
H8 H 0.78239(18) 0.24141(15) 0.94773(18) 0.0685(7) Uiso 1.000000 R
C9 C 0.6764(2) 0.29164(16) 1.0259(2) 0.0633(6) Uani 1.000000 .
H9 H 0.6821(2) 0.24755(16) 1.0694(2) 0.0760(8) Uiso 1.000000 R
C10 C 0.60837(18) 0.36134(16) 1.03348(17) 0.0548(5) Uani 1.000000 .
H10 H 0.56883(18) 0.36452(16) 1.08280(17) 0.0658(7) Uiso 1.000000 R
C11 C 0.59857(15) 0.42693(13) 0.96771(13) 0.0403(4) Uani 1.000000 .
N3 N 0.52874(14) 0.49954(10) 0.96805(12) 0.0417(3) Uani 1.000000 .
C13 C 0.45295(16) 0.38549(14) 0.57647(16) 0.0511(5) Uani 1.000000 .
H13 H 0.48531(16) 0.33419(14) 0.56228(16) 0.0613(6) Uiso 1.000000 R
C14 C 0.34237(16) 0.40144(13) 0.54183(15) 0.0466(5) Uani 1.000000 .
H14 H 0.30187(16) 0.36025(13) 0.50432(15) 0.0559(5) Uiso 1.000000 R
C15 C -0.02320(14) 0.41883(10) 0.64704(10) 0.0307(3) Uani 1.000000 .
C16 C 0.01213(15) 0.64357(9) 0.58643(11) 0.0319(3) Uani 1.000000 .
C17 C 0.02160(13) 0.72132(9) 0.64804(11) 0.0283(3) Uani 1.000000 .
C18 C -0.02697(13) 0.80185(9) 0.61788(10) 0.0279(3) Uani 1.000000 .
C19 C -0.02170(13) 0.87007(9) 0.68354(10) 0.0273(3) Uani 1.000000 .
C20 C 0.08053(15) 0.77830(11) 0.80202(12) 0.0379(4) Uani 1.000000 .
H20 H 0.11749(15) 0.77033(11) 0.86259(12) 0.0454(4) Uiso 1.000000 R
C21 C 0.07718(15) 0.71125(11) 0.73712(12) 0.0375(4) Uani 1.000000 .
H21 H 0.11297(15) 0.65971(11) 0.75482(12) 0.0450(4) Uiso 1.000000 R
C22 C -0.06644(17) 0.95132(11) 0.65297(13) 0.0425(4) Uani 1.000000 .
H22 H -0.06356(17) 0.99611(11) 0.69538(13) 0.0510(5) Uiso 1.000000 R
C23 C -0.1134(2) 0.96463(13) 0.56279(16) 0.0576(6) Uani 1.000000 .
H23 H -0.1421(2) 1.01821(13) 0.54390(16) 0.0691(7) Uiso 1.000000 R
C24 C -0.1183(2) 0.89736(15) 0.49810(15) 0.0600(6) Uani 1.000000 .
H24 H -0.1503(2) 0.90689(15) 0.43645(15) 0.0721(8) Uiso 1.000000 R
C25 C -0.07691(18) 0.81830(12) 0.52455(12) 0.0439(4) Uani 1.000000 .
H25 H -0.08147(18) 0.77455(12) 0.48076(12) 0.0526(5) Uiso 1.000000 R
N4 N 0.65554(18) 0.77550(16) 0.72812(18) 0.0721(6) Uani 1.000000 .
C27 C 0.5589(3) 0.7412(2) 0.7358(2) 0.0773(8) Uani 1.000000 .
H27 H 0.4958(3) 0.7642(2) 0.6993(2) 0.0927(10) Uiso 1.000000 R
O5 O 0.5448(2) 0.68216(16) 0.78642(19) 0.1034(8) Uani 1.000000 .
C102 C 0.7571(3) 0.7457(3) 0.7824(3) 0.1068(13) Uani 1.000000 .
H10a H 0.7403(3) 0.7065(16) 0.8289(15) 0.160(2) Uiso 1.000000 GR
H10b H 0.8010(12) 0.7170(18) 0.7427(5) 0.160(2) Uiso 1.000000 GR
H10c H 0.7982(13) 0.7935(4) 0.8120(18) 0.160(2) Uiso 1.000000 GR
C101 C 0.6679(4) 0.8473(3) 0.6686(4) 0.157(2) Uani 1.000000 .
H10d H 0.700(4) 0.8281(6) 0.6162(17) 0.236(4) Uiso 1.000000 GR
H10e H 0.5960(6) 0.872(2) 0.647(3) 0.236(4) Uiso 1.000000 GR
H10f H 0.716(3) 0.8892(14) 0.7028(10) 0.236(4) Uiso 1.000000 GR


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 2.0224(12) . ?
Zn1 O2 2.0403(12) . ?
Zn1 O3 2.0316(12) . ?
Zn1 O4 2.0339(13) . ?
Zn1 N1 2.0275(14) . ?
O1 C15 1.241(2) 3_566 ?
O2 C16 1.240(2) . ?
O3 C16 1.250(2) 3_566 ?
O4 C15 1.239(2) . ?
N1 C1 1.331(2) . ?
N1 C14 1.340(2) . ?
N2 H2 0.8600 . ?
N2 C5 1.447(3) . ?
N2 C6 1.366(3) . ?
C100 C15 1.5024(19) 2_556 ?
C100 C19 1.423(2) . ?
C100 C20 1.364(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C2 H2a 0.9300 . ?
C2 C3 1.379(3) . ?
C3 C4 1.513(2) . ?
C3 C13 1.380(3) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.526(3) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C6 C7 1.411(3) . ?
C6 C11 1.413(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 N3 1.416(2) . ?
N3 N3 1.254(3) 3_667 ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9300 . ?
C16 C17 1.5024(19) . ?
C17 C18 1.426(2) . ?
C17 C21 1.369(2) . ?
C18 C19 1.4258(19) . ?
C18 C25 1.418(2) . ?
C19 C22 1.421(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.359(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(3) . ?
C25 H25 0.9300 . ?
N4 C27 1.312(4) . ?
N4 C102 1.428(4) . ?
N4 C101 1.439(4) . ?
C27 H27 0.9300 . ?
C27 O5 1.210(4) . ?
C102 H10a 0.9600 . ?
C102 H10b 0.9600 . ?
C102 H10c 0.9600 . ?
C101 H10d 0.9600 . ?
C101 H10e 0.9600 . ?
C101 H10f 0.9600 . ?

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 86.69(7) . . ?
O3 Zn1 O1 90.94(7) . . ?
O3 Zn1 O2 158.15(6) . . ?
O4 Zn1 O1 157.69(6) . . ?
O4 Zn1 O2 86.24(7) . . ?
O4 Zn1 O3 87.83(7) . . ?
N1 Zn1 O1 103.57(6) . . ?
N1 Zn1 O2 101.32(6) . . ?
N1 Zn1 O3 100.36(6) . . ?
N1 Zn1 O4 98.55(6) . . ?
C15 O1 Zn1 124.62(11) 3_566 . ?
C16 O2 Zn1 129.61(11) . . ?
C16 O3 Zn1 125.89(11) 3_566 . ?
C15 O4 Zn1 130.33(11) . . ?
C1 N1 Zn1 120.46(12) . . ?
C14 N1 Zn1 121.96(12) . . ?
C14 N1 C1 117.29(15) . . ?
C5 N2 H2 117.73(11) . . ?
C6 N2 H2 117.73(10) . . ?
C6 N2 C5 124.54(17) . . ?
C19 C100 C15 121.66(13) . 2_556 ?
C20 C100 C15 117.57(14) . 2_556 ?
C20 C100 C19 120.57(13) . . ?
H1 C1 N1 118.64(10) . . ?
C2 C1 N1 122.71(17) . . ?
C2 C1 H1 118.64(12) . . ?
H2a C2 C1 119.85(12) . . ?
C3 C2 C1 120.31(18) . . ?
C3 C2 H2a 119.85(11) . . ?
C4 C3 C2 123.66(17) . . ?
C13 C3 C2 116.51(16) . . ?
C13 C3 C4 119.84(17) . . ?
H4a C4 C3 108.18(11) . . ?
H4b C4 C3 108.18(10) . . ?
H4b C4 H4a 107.3 . . ?
C5 C4 C3 116.44(16) . . ?
C5 C4 H4a 108.18(12) . . ?
C5 C4 H4b 108.18(10) . . ?
C4 C5 N2 114.52(17) . . ?
H5a C5 N2 108.63(11) . . ?
H5a C5 C4 108.63(12) . . ?
H5b C5 N2 108.63(10) . . ?
H5b C5 C4 108.63(10) . . ?
H5b C5 H5a 107.6 . . ?
C7 C6 N2 122.79(18) . . ?
C11 C6 N2 119.95(16) . . ?
C11 C6 C7 117.26(18) . . ?
H7 C7 C6 119.48(12) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.48(12) . . ?
H8 C8 C7 119.41(12) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.41(13) . . ?
H9 C9 C8 120.36(13) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.36(14) . . ?
H10 C10 C9 119.77(14) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.77(12) . . ?
C10 C11 C6 120.79(18) . . ?
N3 C11 C6 114.61(17) . . ?
N3 C11 C10 124.60(18) . . ?
N3 N3 C11 114.8(2) 3_667 . ?
H13 C13 C3 119.78(10) . . ?
C14 C13 C3 120.43(17) . . ?
C14 C13 H13 119.78(11) . . ?
C13 C14 N1 122.73(18) . . ?
H14 C14 N1 118.63(10) . . ?
H14 C14 C13 118.63(11) . . ?
O4 C15 O1 125.89(15) . 3_566 ?
C100 C15 O1 118.03(15) 2_546 3_566 ?
C100 C15 O4 116.00(14) 2_546 . ?
O3 C16 O2 125.79(14) 3_566 . ?
C17 C16 O2 116.68(14) . . ?
C17 C16 O3 117.51(15) . 3_566 ?
C18 C17 C16 122.71(13) . . ?
C21 C17 C16 116.81(14) . . ?
C21 C17 C18 120.46(13) . . ?
C19 C18 C17 118.73(13) . . ?
C25 C18 C17 122.98(14) . . ?
C25 C18 C19 118.25(14) . . ?
C18 C19 C100 118.83(13) . . ?
C22 C19 C100 122.27(13) . . ?
C22 C19 C18 118.89(14) . . ?
H20 C20 C100 119.65(9) . . ?
C21 C20 C100 120.70(15) . . ?
C21 C20 H20 119.65(10) . . ?
C20 C21 C17 120.47(15) . . ?
H21 C21 C17 119.76(9) . . ?
H21 C21 C20 119.76(10) . . ?
H22 C22 C19 119.45(9) . . ?
C23 C22 C19 121.10(16) . . ?
C23 C22 H22 119.45(11) . . ?
H23 C23 C22 120.03(11) . . ?
C24 C23 C22 119.95(18) . . ?
C24 C23 H23 120.03(12) . . ?
H24 C24 C23 119.57(12) . . ?
C25 C24 C23 120.87(18) . . ?
C25 C24 H24 119.57(12) . . ?
C24 C25 C18 120.94(17) . . ?
H25 C25 C18 119.53(9) . . ?
H25 C25 C24 119.53(12) . . ?
C102 N4 C27 121.5(3) . . ?
C101 N4 C27 123.6(3) . . ?
C101 N4 C102 114.9(3) . . ?
H27 C27 N4 117.22(19) . . ?
O5 C27 N4 125.6(3) . . ?
O5 C27 H27 117.2(2) . . ?
H10a C102 N4 109.5 . . ?
H10b C102 N4 109.5 . . ?
H10b C102 H10a 109.5 . . ?
H10c C102 N4 109.5 . . ?
H10c C102 H10a 109.5 . . ?
H10c C102 H10b 109.5 . . ?
H10d C101 N4 109.5 . . ?
H10e C101 N4 109.5 . . ?
H10e C101 H10d 109.5 . . ?
H10f C101 N4 109.5 . . ?
H10f C101 H10d 109.5 . . ?
H10f C101 H10e 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
